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 3kc6_1_A DATA FIRST_RESID 540 DATA SEQUENCE NGPESVLVNT YQWIIRNWET VKIQWSQDPT MLYNKMEFEP FQSLVPKAAR DATA SEQUENCE GQYSGFVRTL FQQMRDVLGT FDTVQIIKLL PFAAAPPKQS RMQFSSLTVN DATA SEQUENCE VRXXGMRILV RGNSPVFNYN KATKRLTVLG KDAGALTEDP DEGTAGVESA DATA SEQUENCE VLRGFLILGK EDKRYGPALS INELSNLAKG EKANVLIGQG DVVLVMKRKR 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 540 N HA 0.000 nan 4.740 nan 0.000 0.220 540 N C 0.000 175.512 175.510 0.003 0.000 1.280 540 N CA 0.000 53.055 53.050 0.008 0.000 0.885 540 N CB 0.000 38.491 38.487 0.006 0.000 1.341 541 G N 3.068 111.868 108.800 -0.000 0.000 2.342 541 G HA2 -0.114 3.852 3.960 0.010 0.000 0.220 541 G HA3 -0.114 3.852 3.960 0.010 0.000 0.220 541 G C -2.414 172.479 174.900 -0.012 0.000 1.243 541 G CA -0.169 44.927 45.100 -0.008 0.000 1.083 541 G HN 0.389 nan 8.290 nan 0.000 0.500 542 P HA -0.097 nan 4.420 nan 0.000 0.217 542 P C 1.582 178.870 177.300 -0.020 0.000 1.162 542 P CA 2.201 65.278 63.100 -0.039 0.000 0.901 542 P CB -0.040 31.637 31.700 -0.039 0.000 0.793 543 E N -0.499 119.703 120.200 0.004 0.000 2.085 543 E HA -0.218 4.138 4.350 0.010 0.000 0.194 543 E C 2.135 178.762 176.600 0.045 0.000 0.994 543 E CA 1.754 58.172 56.400 0.029 0.000 0.801 543 E CB -0.502 29.216 29.700 0.030 0.000 0.743 543 E HN 0.155 nan 8.360 nan 0.000 0.453 544 S N -0.424 115.296 115.700 0.033 0.000 2.382 544 S HA -0.114 4.362 4.470 0.010 0.000 0.228 544 S C 2.064 176.694 174.600 0.049 0.000 1.027 544 S CA 1.318 59.544 58.200 0.043 0.000 0.991 544 S CB -0.268 62.950 63.200 0.030 0.000 0.823 544 S HN 0.222 nan 8.310 nan 0.000 0.469 545 V N 1.780 121.709 119.914 0.025 0.000 2.358 545 V HA -0.094 4.032 4.120 0.010 0.000 0.246 545 V C 2.559 178.689 176.094 0.061 0.000 1.047 545 V CA 1.810 64.123 62.300 0.022 0.000 1.035 545 V CB -0.749 31.060 31.823 -0.023 0.000 0.658 545 V HN 0.465 nan 8.190 nan 0.000 0.452 546 L N -0.464 120.792 121.223 0.056 0.000 1.989 546 L HA -0.181 4.165 4.340 0.010 0.000 0.211 546 L C 2.475 179.511 176.870 0.276 0.000 1.071 546 L CA 1.506 56.439 54.840 0.154 0.000 0.749 546 L CB -0.515 41.635 42.059 0.151 0.000 0.890 546 L HN 0.192 nan 8.230 nan 0.000 0.431 547 V N -0.129 119.917 119.914 0.219 0.000 2.295 547 V HA -0.272 3.854 4.120 0.010 0.000 0.246 547 V C 2.145 178.372 176.094 0.221 0.000 1.049 547 V CA 1.899 64.337 62.300 0.230 0.000 1.024 547 V CB -0.760 31.148 31.823 0.143 0.000 0.648 547 V HN 0.487 nan 8.190 nan 0.000 0.447 548 N N 0.044 118.842 118.700 0.163 0.000 2.223 548 N HA -0.124 4.622 4.740 0.010 0.000 0.185 548 N C 1.887 177.513 175.510 0.193 0.000 1.016 548 N CA 1.771 54.916 53.050 0.158 0.000 0.863 548 N CB -0.552 37.999 38.487 0.105 0.000 0.983 548 N HN 0.479 nan 8.380 nan 0.000 0.429 549 T N 0.299 114.945 114.554 0.154 0.000 2.701 549 T HA -0.087 4.269 4.350 0.010 0.000 0.263 549 T C 1.557 176.368 174.700 0.186 0.000 1.040 549 T CA 1.026 63.188 62.100 0.104 0.000 1.147 549 T CB -0.381 68.510 68.868 0.040 0.000 0.865 549 T HN 0.209 nan 8.240 nan 0.000 0.426 550 Y N 1.843 122.331 120.300 0.313 0.000 2.242 550 Y HA -0.052 4.504 4.550 0.010 0.000 0.291 550 Y C 2.734 178.780 175.900 0.242 0.000 1.137 550 Y CA 0.504 58.780 58.100 0.294 0.000 1.181 550 Y CB -0.633 37.993 38.460 0.276 0.000 0.989 550 Y HN 0.294 nan 8.280 nan 0.000 0.527 551 Q N -1.548 118.460 119.800 0.347 0.000 2.096 551 Q HA -0.280 4.066 4.340 0.010 0.000 0.204 551 Q C 2.046 178.194 176.000 0.246 0.000 0.982 551 Q CA 1.938 57.885 55.803 0.240 0.000 0.850 551 Q CB -0.634 28.217 28.738 0.190 0.000 0.901 551 Q HN 0.687 nan 8.270 nan 0.000 0.422 552 W N 1.116 122.480 121.300 0.107 0.000 2.358 552 W HA -0.159 4.506 4.660 0.008 0.000 0.303 552 W C 1.660 178.252 176.519 0.121 0.000 1.208 552 W CA 1.271 58.660 57.345 0.074 0.000 1.274 552 W CB -0.127 29.338 29.460 0.009 0.000 1.138 552 W HN 0.015 nan 8.180 nan 0.000 0.515 553 I N 0.237 121.095 120.570 0.480 0.000 2.226 553 I HA -0.346 3.830 4.170 0.010 0.000 0.245 553 I C 2.342 178.591 176.117 0.220 0.000 1.100 553 I CA 1.523 63.065 61.300 0.402 0.000 1.374 553 I CB -0.618 37.723 38.000 0.568 0.000 1.057 553 I HN -0.006 nan 8.210 nan 0.000 0.413 554 I N 0.114 120.795 120.570 0.185 0.000 2.252 554 I HA -0.260 3.916 4.170 0.010 0.000 0.245 554 I C 2.770 178.925 176.117 0.064 0.000 1.102 554 I CA 1.197 62.565 61.300 0.112 0.000 1.385 554 I CB -0.371 37.672 38.000 0.072 0.000 1.064 554 I HN 0.148 nan 8.210 nan 0.000 0.414 555 R N 0.780 121.267 120.500 -0.022 0.000 2.103 555 R HA -0.135 4.211 4.340 0.010 0.000 0.242 555 R C 0.974 177.175 176.300 -0.163 0.000 1.142 555 R CA 1.246 57.288 56.100 -0.096 0.000 0.960 555 R CB -0.261 29.947 30.300 -0.154 0.000 0.858 555 R HN 0.449 nan 8.270 nan 0.000 0.439 556 N N -0.096 118.411 118.700 -0.322 0.000 2.320 556 N HA -0.066 4.680 4.740 0.010 0.000 0.237 556 N C 0.680 176.104 175.510 -0.142 0.000 1.129 556 N CA -0.136 52.690 53.050 -0.373 0.000 0.854 556 N CB 0.163 38.118 38.487 -0.886 0.000 1.083 556 N HN 0.409 nan 8.380 nan 0.000 0.504 557 W N 2.261 123.466 121.300 -0.159 0.000 2.338 557 W HA -0.182 4.483 4.660 0.008 0.000 0.304 557 W C 1.082 177.573 176.519 -0.046 0.000 1.212 557 W CA 1.071 58.373 57.345 -0.071 0.000 1.264 557 W CB 0.364 29.802 29.460 -0.036 0.000 1.142 557 W HN 0.095 nan 8.180 nan 0.000 0.512 558 E N -0.536 119.536 120.200 -0.213 0.000 2.110 558 E HA -0.210 4.146 4.350 0.010 0.000 0.193 558 E C 2.053 178.465 176.600 -0.312 0.000 0.988 558 E CA 1.979 58.192 56.400 -0.312 0.000 0.804 558 E CB -0.969 28.652 29.700 -0.130 0.000 0.745 558 E HN 0.240 nan 8.360 nan 0.000 0.458 559 T N 0.143 114.562 114.554 -0.226 0.000 2.978 559 T HA -0.027 4.329 4.350 0.010 0.000 0.262 559 T C 2.026 176.630 174.700 -0.159 0.000 1.063 559 T CA 0.752 62.754 62.100 -0.163 0.000 1.140 559 T CB -0.028 68.778 68.868 -0.103 0.000 0.886 559 T HN -0.078 nan 8.240 nan 0.000 0.470 560 V N 1.856 121.657 119.914 -0.189 0.000 2.287 560 V HA -0.149 3.977 4.120 0.010 0.000 0.248 560 V C 2.626 178.550 176.094 -0.282 0.000 1.053 560 V CA 2.238 64.476 62.300 -0.104 0.000 1.027 560 V CB -0.625 31.228 31.823 0.051 0.000 0.646 560 V HN 0.515 nan 8.190 nan 0.000 0.447 561 K N -0.079 119.866 120.400 -0.759 0.000 2.063 561 K HA -0.186 4.140 4.320 0.010 0.000 0.208 561 K C 2.115 178.590 176.600 -0.209 0.000 1.048 561 K CA 1.863 57.724 56.287 -0.710 0.000 0.928 561 K CB -0.263 31.608 32.500 -1.048 0.000 0.713 561 K HN 0.426 nan 8.250 nan 0.000 0.442 562 I N 1.100 121.546 120.570 -0.207 0.000 2.142 562 I HA -0.330 3.846 4.170 0.010 0.000 0.240 562 I C 2.558 178.653 176.117 -0.037 0.000 1.078 562 I CA 1.545 62.785 61.300 -0.100 0.000 1.343 562 I CB -0.264 37.673 38.000 -0.105 0.000 1.046 562 I HN 0.311 nan 8.210 nan 0.000 0.405 563 Q N -0.604 119.178 119.800 -0.030 0.000 2.084 563 Q HA -0.276 4.070 4.340 0.010 0.000 0.202 563 Q C 2.015 178.008 176.000 -0.012 0.000 0.978 563 Q CA 2.061 57.854 55.803 -0.017 0.000 0.844 563 Q CB -0.360 28.387 28.738 0.014 0.000 0.898 563 Q HN 0.594 nan 8.270 nan 0.000 0.426 564 W N 0.759 121.974 121.300 -0.142 0.000 2.325 564 W HA -0.258 4.405 4.660 0.005 0.000 0.299 564 W C 2.540 178.994 176.519 -0.109 0.000 1.215 564 W CA 1.849 59.107 57.345 -0.145 0.000 1.244 564 W CB -0.150 29.224 29.460 -0.144 0.000 1.140 564 W HN 0.093 nan 8.180 nan 0.000 0.523 565 S N -1.030 114.756 115.700 0.144 0.000 2.404 565 S HA -0.106 4.370 4.470 0.010 0.000 0.223 565 S C 1.747 176.282 174.600 -0.109 0.000 1.040 565 S CA 1.088 59.298 58.200 0.018 0.000 0.957 565 S CB -0.296 63.009 63.200 0.175 0.000 0.826 565 S HN 0.292 nan 8.310 nan 0.000 0.491 566 Q N 0.025 119.776 119.800 -0.083 0.000 2.349 566 Q HA 0.286 4.632 4.340 0.010 0.000 0.209 566 Q C -0.191 175.743 176.000 -0.109 0.000 0.920 566 Q CA 0.603 56.354 55.803 -0.086 0.000 0.901 566 Q CB 0.132 28.835 28.738 -0.059 0.000 1.021 566 Q HN 0.499 nan 8.270 nan 0.000 0.519 567 D N -0.135 120.186 120.400 -0.132 0.000 2.846 567 D HA 0.140 4.786 4.640 0.010 0.000 0.279 567 D C -2.042 174.122 176.300 -0.226 0.000 1.222 567 D CA -1.543 52.372 54.000 -0.142 0.000 0.769 567 D CB 0.970 41.718 40.800 -0.088 0.000 1.299 567 D HN -0.142 nan 8.370 nan 0.000 0.537 568 P HA -0.117 nan 4.420 nan 0.000 0.216 568 P C 1.477 178.260 177.300 -0.863 0.000 1.150 568 P CA 0.986 63.669 63.100 -0.696 0.000 0.837 568 P CB 0.283 31.536 31.700 -0.745 0.000 0.786 569 T N 0.833 115.135 114.554 -0.420 0.000 2.699 569 T HA -0.201 4.155 4.350 0.010 0.000 0.268 569 T C 1.847 176.496 174.700 -0.083 0.000 1.036 569 T CA 2.379 64.380 62.100 -0.165 0.000 1.147 569 T CB -0.719 68.124 68.868 -0.042 0.000 0.862 569 T HN 0.256 nan 8.240 nan 0.000 0.446 570 M N 0.797 120.343 119.600 -0.090 0.000 2.254 570 M HA 0.148 4.634 4.480 0.010 0.000 0.265 570 M C 2.013 178.335 176.300 0.036 0.000 1.066 570 M CA 1.377 56.670 55.300 -0.011 0.000 1.123 570 M CB -0.701 31.890 32.600 -0.014 0.000 1.388 570 M HN 0.138 nan 8.290 nan 0.000 0.425 571 L N -0.050 121.161 121.223 -0.020 0.000 2.017 571 L HA -0.123 4.222 4.340 0.010 0.000 0.208 571 L C 2.047 179.112 176.870 0.325 0.000 1.073 571 L CA 1.984 56.906 54.840 0.138 0.000 0.745 571 L CB -1.123 40.983 42.059 0.079 0.000 0.894 571 L HN 0.409 nan 8.230 nan 0.000 0.432 572 Y N -0.313 120.099 120.300 0.186 0.000 2.333 572 Y HA -0.096 4.459 4.550 0.008 0.000 0.290 572 Y C 2.162 178.167 175.900 0.175 0.000 1.144 572 Y CA 0.767 58.950 58.100 0.139 0.000 1.228 572 Y CB -1.150 37.358 38.460 0.079 0.000 0.985 572 Y HN 0.364 nan 8.280 nan 0.000 0.542 573 N N 0.380 119.251 118.700 0.285 0.000 2.398 573 N HA -0.025 4.721 4.740 0.010 0.000 0.188 573 N C 0.056 175.661 175.510 0.158 0.000 1.122 573 N CA 0.227 53.391 53.050 0.191 0.000 0.866 573 N CB -0.019 38.540 38.487 0.121 0.000 0.970 573 N HN 0.268 nan 8.380 nan 0.000 0.462 574 K N 0.555 121.076 120.400 0.201 0.000 2.448 574 K HA 0.041 4.367 4.320 0.010 0.000 0.278 574 K C 1.664 178.225 176.600 -0.064 0.000 1.009 574 K CA 0.045 56.351 56.287 0.032 0.000 0.995 574 K CB 0.585 33.036 32.500 -0.082 0.000 0.917 574 K HN 0.050 nan 8.250 nan 0.000 0.481 575 M N 2.203 121.732 119.600 -0.119 0.000 2.279 575 M HA -0.143 4.343 4.480 0.010 0.000 0.264 575 M C 1.628 177.763 176.300 -0.275 0.000 1.062 575 M CA 2.011 57.230 55.300 -0.136 0.000 1.099 575 M CB -1.056 31.481 32.600 -0.104 0.000 1.394 575 M HN 0.710 nan 8.290 nan 0.000 0.426 576 E N 0.052 119.925 120.200 -0.545 0.000 2.331 576 E HA -0.078 4.278 4.350 0.010 0.000 0.199 576 E C 1.191 177.301 176.600 -0.818 0.000 1.008 576 E CA 1.444 57.309 56.400 -0.892 0.000 0.843 576 E CB -0.511 28.165 29.700 -1.706 0.000 0.761 576 E HN 0.866 nan 8.360 nan 0.000 0.507 577 F N 0.251 120.031 119.950 -0.284 0.000 2.765 577 F HA 0.190 4.724 4.527 0.012 0.000 0.302 577 F C 1.624 177.375 175.800 -0.081 0.000 1.111 577 F CA 0.013 57.900 58.000 -0.189 0.000 1.359 577 F CB 0.017 38.922 39.000 -0.159 0.000 1.097 577 F HN -0.009 nan 8.300 nan 0.000 0.577 578 E N 0.821 121.046 120.200 0.041 0.000 2.047 578 E HA -0.161 4.195 4.350 0.010 0.000 0.191 578 E C -0.500 176.126 176.600 0.044 0.000 0.987 578 E CA 1.257 57.683 56.400 0.044 0.000 0.799 578 E CB -1.201 28.500 29.700 0.002 0.000 0.752 578 E HN 0.280 nan 8.360 nan 0.000 0.449 579 P HA -0.186 nan 4.420 nan 0.000 0.215 579 P C 1.160 178.481 177.300 0.036 0.000 1.153 579 P CA 1.005 64.111 63.100 0.009 0.000 0.853 579 P CB -0.099 31.591 31.700 -0.016 0.000 0.788 580 F N 0.552 120.456 119.950 -0.076 0.000 2.126 580 F HA -0.254 4.279 4.527 0.010 0.000 0.299 580 F C 2.279 178.009 175.800 -0.116 0.000 1.096 580 F CA 1.504 59.437 58.000 -0.112 0.000 1.255 580 F CB -0.450 38.457 39.000 -0.155 0.000 0.997 580 F HN -0.160 nan 8.300 nan 0.000 0.479 581 Q N 0.216 120.165 119.800 0.248 0.000 2.181 581 Q HA -0.192 4.154 4.340 0.010 0.000 0.205 581 Q C 2.515 178.532 176.000 0.028 0.000 0.980 581 Q CA 1.734 57.625 55.803 0.148 0.000 0.862 581 Q CB -0.760 28.047 28.738 0.115 0.000 0.905 581 Q HN 0.589 nan 8.270 nan 0.000 0.429 582 S N -0.189 115.508 115.700 -0.006 0.000 2.447 582 S HA -0.039 4.437 4.470 0.010 0.000 0.233 582 S C 1.949 176.505 174.600 -0.073 0.000 1.006 582 S CA 0.490 58.670 58.200 -0.033 0.000 0.957 582 S CB -0.334 62.849 63.200 -0.028 0.000 0.773 582 S HN 0.327 nan 8.310 nan 0.000 0.507 583 L N 1.237 122.370 121.223 -0.150 0.000 2.313 583 L HA 0.172 4.517 4.340 0.010 0.000 0.214 583 L C 0.534 177.322 176.870 -0.136 0.000 1.119 583 L CA 0.064 54.787 54.840 -0.195 0.000 0.809 583 L CB -0.470 41.364 42.059 -0.375 0.000 0.933 583 L HN 0.193 nan 8.230 nan 0.000 0.449 584 V N 1.130 120.990 119.914 -0.091 0.000 2.555 584 V HA 0.135 4.261 4.120 0.010 0.000 0.286 584 V C -1.978 174.113 176.094 -0.004 0.000 1.044 584 V CA -1.458 60.865 62.300 0.039 0.000 1.026 584 V CB 0.527 32.452 31.823 0.170 0.000 0.981 584 V HN 0.008 nan 8.190 nan 0.000 0.480 585 P HA 0.121 nan 4.420 nan 0.000 0.262 585 P C 0.866 178.109 177.300 -0.095 0.000 1.182 585 P CA 0.475 63.537 63.100 -0.063 0.000 0.761 585 P CB 0.374 32.025 31.700 -0.081 0.000 0.795 586 K N 3.638 123.999 120.400 -0.065 0.000 2.059 586 K HA -0.239 4.087 4.320 0.010 0.000 0.212 586 K C 2.005 178.555 176.600 -0.083 0.000 1.050 586 K CA 2.484 58.736 56.287 -0.059 0.000 0.927 586 K CB -1.794 30.683 32.500 -0.039 0.000 0.714 586 K HN 0.583 nan 8.250 nan 0.000 0.447 587 A N -0.167 122.595 122.820 -0.095 0.000 2.206 587 A HA 0.519 4.845 4.320 0.010 0.000 0.211 587 A C 2.416 179.896 177.584 -0.173 0.000 1.158 587 A CA 1.346 53.322 52.037 -0.101 0.000 0.761 587 A CB -0.245 18.711 19.000 -0.073 0.000 0.801 587 A HN 0.922 nan 8.150 nan 0.000 0.473 588 A N -0.643 121.999 122.820 -0.297 0.000 2.220 588 A HA 0.205 4.531 4.320 0.010 0.000 0.211 588 A C 1.972 179.206 177.584 -0.583 0.000 1.176 588 A CA 0.324 51.988 52.037 -0.623 0.000 0.834 588 A CB -0.165 18.172 19.000 -1.106 0.000 0.868 588 A HN 0.454 nan 8.150 nan 0.000 0.488 589 R N -0.246 120.094 120.500 -0.267 0.000 2.081 589 R HA -0.109 4.237 4.340 0.010 0.000 0.235 589 R C 2.301 178.583 176.300 -0.030 0.000 1.131 589 R CA 1.476 57.521 56.100 -0.091 0.000 0.960 589 R CB -0.440 29.846 30.300 -0.022 0.000 0.856 589 R HN 0.490 nan 8.270 nan 0.000 0.436 590 G N 0.297 109.071 108.800 -0.043 0.000 2.394 590 G HA2 -0.228 3.738 3.960 0.010 0.000 0.215 590 G HA3 -0.228 3.738 3.960 0.010 0.000 0.215 590 G C 1.261 176.183 174.900 0.037 0.000 1.165 590 G CA 0.137 45.239 45.100 0.004 0.000 0.784 590 G HN 0.175 nan 8.290 nan 0.000 0.535 591 Q N -0.169 119.637 119.800 0.010 0.000 2.061 591 Q HA -0.136 4.210 4.340 0.010 0.000 0.204 591 Q C 2.389 178.511 176.000 0.203 0.000 0.984 591 Q CA 1.174 57.045 55.803 0.113 0.000 0.846 591 Q CB -0.498 28.302 28.738 0.104 0.000 0.902 591 Q HN 0.557 nan 8.270 nan 0.000 0.421 592 Y N 0.555 120.785 120.300 -0.117 0.000 2.224 592 Y HA -0.132 4.425 4.550 0.013 0.000 0.289 592 Y C 2.743 178.645 175.900 0.003 0.000 1.146 592 Y CA 0.903 58.907 58.100 -0.160 0.000 1.182 592 Y CB -1.034 37.332 38.460 -0.157 0.000 0.983 592 Y HN 0.099 nan 8.280 nan 0.000 0.524 593 S N -0.163 115.634 115.700 0.161 0.000 2.355 593 S HA -0.114 4.362 4.470 0.010 0.000 0.222 593 S C 2.489 177.089 174.600 -0.000 0.000 1.031 593 S CA 1.358 59.575 58.200 0.028 0.000 0.993 593 S CB -0.872 62.331 63.200 0.005 0.000 0.859 593 S HN 0.516 nan 8.310 nan 0.000 0.453 594 G N 0.590 109.434 108.800 0.073 0.000 2.476 594 G HA2 -0.221 3.745 3.960 0.010 0.000 0.218 594 G HA3 -0.221 3.745 3.960 0.010 0.000 0.218 594 G C 1.281 176.248 174.900 0.113 0.000 1.164 594 G CA 1.059 46.210 45.100 0.085 0.000 0.768 594 G HN 0.558 nan 8.290 nan 0.000 0.560 595 F N 1.279 121.252 119.950 0.039 0.000 2.046 595 F HA -0.112 4.420 4.527 0.008 0.000 0.297 595 F C 2.765 178.504 175.800 -0.102 0.000 1.123 595 F CA 1.736 59.760 58.000 0.040 0.000 1.199 595 F CB -0.596 38.515 39.000 0.184 0.000 0.972 595 F HN 0.010 nan 8.300 nan 0.000 0.474 596 V N 1.052 120.818 119.914 -0.247 0.000 2.343 596 V HA -0.278 3.848 4.120 0.010 0.000 0.247 596 V C 2.540 178.223 176.094 -0.686 0.000 1.051 596 V CA 2.188 64.122 62.300 -0.611 0.000 1.036 596 V CB -0.706 30.788 31.823 -0.548 0.000 0.654 596 V HN 0.286 nan 8.190 nan 0.000 0.451 597 R N -0.204 120.051 120.500 -0.408 0.000 2.091 597 R HA -0.166 4.180 4.340 0.010 0.000 0.238 597 R C 2.375 178.629 176.300 -0.077 0.000 1.136 597 R CA 2.026 57.997 56.100 -0.214 0.000 0.959 597 R CB -0.774 29.448 30.300 -0.131 0.000 0.856 597 R HN 0.520 nan 8.270 nan 0.000 0.437 598 T N 1.638 116.126 114.554 -0.109 0.000 2.777 598 T HA -0.065 4.291 4.350 0.010 0.000 0.266 598 T C 1.911 176.557 174.700 -0.089 0.000 1.040 598 T CA 0.970 63.030 62.100 -0.067 0.000 1.141 598 T CB -0.138 68.701 68.868 -0.048 0.000 0.868 598 T HN 0.135 nan 8.240 nan 0.000 0.444 599 L N -0.131 120.945 121.223 -0.244 0.000 2.042 599 L HA -0.075 4.271 4.340 0.010 0.000 0.210 599 L C 2.434 179.372 176.870 0.112 0.000 1.076 599 L CA 1.258 55.983 54.840 -0.192 0.000 0.749 599 L CB -0.662 41.136 42.059 -0.435 0.000 0.893 599 L HN 0.195 nan 8.230 nan 0.000 0.432 600 F N 0.366 120.350 119.950 0.056 0.000 2.134 600 F HA -0.222 4.308 4.527 0.004 0.000 0.299 600 F C 2.767 178.631 175.800 0.105 0.000 1.097 600 F CA 1.298 59.443 58.000 0.242 0.000 1.264 600 F CB -0.969 38.223 39.000 0.320 0.000 1.001 600 F HN 0.116 nan 8.300 nan 0.000 0.479 601 Q N 0.487 120.405 119.800 0.196 0.000 2.119 601 Q HA -0.176 4.170 4.340 0.010 0.000 0.201 601 Q C 2.079 178.128 176.000 0.082 0.000 0.972 601 Q CA 1.514 57.357 55.803 0.066 0.000 0.847 601 Q CB -0.342 28.415 28.738 0.032 0.000 0.903 601 Q HN 0.470 nan 8.270 nan 0.000 0.433 602 Q N -0.640 119.216 119.800 0.094 0.000 2.096 602 Q HA -0.200 4.146 4.340 0.010 0.000 0.204 602 Q C 2.061 178.140 176.000 0.133 0.000 0.982 602 Q CA 1.743 57.596 55.803 0.083 0.000 0.850 602 Q CB -0.241 28.529 28.738 0.054 0.000 0.901 602 Q HN 0.478 nan 8.270 nan 0.000 0.422 603 M N 0.312 120.045 119.600 0.222 0.000 2.132 603 M HA -0.175 4.311 4.480 0.010 0.000 0.263 603 M C 1.923 178.421 176.300 0.330 0.000 1.065 603 M CA 1.466 56.944 55.300 0.297 0.000 1.122 603 M CB 0.088 32.941 32.600 0.422 0.000 1.365 603 M HN 0.049 nan 8.290 nan 0.000 0.411 604 R N 0.033 120.692 120.500 0.265 0.000 2.096 604 R HA -0.142 4.204 4.340 0.010 0.000 0.235 604 R C 1.373 177.731 176.300 0.096 0.000 1.127 604 R CA 1.567 57.748 56.100 0.135 0.000 0.968 604 R CB -0.416 29.840 30.300 -0.073 0.000 0.861 604 R HN 0.435 nan 8.270 nan 0.000 0.440 605 D N -0.357 120.090 120.400 0.078 0.000 2.289 605 D HA 0.005 4.650 4.640 0.010 0.000 0.207 605 D C 0.014 176.348 176.300 0.057 0.000 0.966 605 D CA 0.671 54.701 54.000 0.050 0.000 0.868 605 D CB 0.446 41.265 40.800 0.032 0.000 0.943 605 D HN -0.077 nan 8.370 nan 0.000 0.514 606 V N 1.955 121.917 119.914 0.081 0.000 2.293 606 V HA 0.372 4.497 4.120 0.010 0.000 0.275 606 V C 0.713 176.861 176.094 0.090 0.000 1.021 606 V CA -0.839 61.504 62.300 0.071 0.000 0.815 606 V CB 0.472 32.333 31.823 0.063 0.000 1.025 606 V HN 0.118 nan 8.190 nan 0.000 0.448 607 L N 3.239 124.506 121.223 0.074 0.000 2.514 607 L HA 0.639 4.985 4.340 0.010 0.000 0.280 607 L C 1.554 178.473 176.870 0.081 0.000 1.223 607 L CA 0.639 55.526 54.840 0.079 0.000 0.864 607 L CB -0.729 41.362 42.059 0.053 0.000 1.118 607 L HN 1.455 nan 8.230 nan 0.000 0.494 608 G N 1.258 110.116 108.800 0.097 0.000 2.136 608 G HA2 -0.081 3.885 3.960 0.010 0.000 0.242 608 G HA3 -0.081 3.885 3.960 0.010 0.000 0.242 608 G C 0.621 175.585 174.900 0.107 0.000 0.989 608 G CA 0.950 46.105 45.100 0.091 0.000 0.682 608 G HN 2.558 nan 8.290 nan 0.000 0.522 609 T N -2.713 111.924 114.554 0.139 0.000 3.200 609 T HA 0.519 4.875 4.350 0.010 0.000 0.284 609 T C 0.483 175.265 174.700 0.137 0.000 1.009 609 T CA -0.218 61.953 62.100 0.118 0.000 0.907 609 T CB 0.070 68.995 68.868 0.095 0.000 1.120 609 T HN 0.747 nan 8.240 nan 0.000 0.534 610 F N 3.208 123.183 119.950 0.042 0.000 2.578 610 F HA 0.393 4.924 4.527 0.008 0.000 0.381 610 F C 0.091 175.871 175.800 -0.034 0.000 1.069 610 F CA -0.156 57.849 58.000 0.008 0.000 1.231 610 F CB 0.447 39.453 39.000 0.011 0.000 1.086 610 F HN 0.147 nan 8.300 nan 0.000 0.564 611 D N 5.014 124.998 120.400 -0.692 0.000 2.402 611 D HA 0.143 4.789 4.640 0.010 0.000 0.252 611 D C 0.607 176.477 176.300 -0.717 0.000 1.294 611 D CA -0.168 53.541 54.000 -0.485 0.000 0.948 611 D CB 1.685 42.325 40.800 -0.266 0.000 1.202 611 D HN 0.618 nan 8.370 nan 0.000 0.561 612 T N 1.715 115.916 114.554 -0.588 0.000 2.674 612 T HA -0.099 4.257 4.350 0.010 0.000 0.265 612 T C 2.061 176.393 174.700 -0.613 0.000 1.039 612 T CA 1.089 62.841 62.100 -0.580 0.000 1.150 612 T CB 0.112 68.746 68.868 -0.390 0.000 0.864 612 T HN 0.296 nan 8.240 nan 0.000 0.427 613 V N 1.439 121.039 119.914 -0.525 0.000 2.343 613 V HA -0.197 3.929 4.120 0.010 0.000 0.247 613 V C 2.655 178.587 176.094 -0.270 0.000 1.051 613 V CA 1.766 63.804 62.300 -0.437 0.000 1.036 613 V CB -0.739 30.773 31.823 -0.517 0.000 0.654 613 V HN 0.345 nan 8.190 nan 0.000 0.451 614 Q N 0.071 119.713 119.800 -0.264 0.000 2.084 614 Q HA -0.143 4.203 4.340 0.010 0.000 0.202 614 Q C 1.959 177.902 176.000 -0.095 0.000 0.978 614 Q CA 1.905 57.601 55.803 -0.179 0.000 0.844 614 Q CB -0.409 28.244 28.738 -0.141 0.000 0.898 614 Q HN 0.666 nan 8.270 nan 0.000 0.426 615 I N -0.417 120.013 120.570 -0.234 0.000 2.179 615 I HA -0.283 3.893 4.170 0.010 0.000 0.242 615 I C 2.035 178.146 176.117 -0.010 0.000 1.088 615 I CA 1.090 62.245 61.300 -0.242 0.000 1.357 615 I CB -0.291 37.273 38.000 -0.726 0.000 1.051 615 I HN 0.227 nan 8.210 nan 0.000 0.409 616 I N 0.607 121.116 120.570 -0.101 0.000 2.179 616 I HA -0.333 3.843 4.170 0.010 0.000 0.242 616 I C 2.676 178.937 176.117 0.241 0.000 1.088 616 I CA 1.450 62.801 61.300 0.084 0.000 1.357 616 I CB -0.436 37.530 38.000 -0.057 0.000 1.051 616 I HN 0.220 nan 8.210 nan 0.000 0.409 617 K N 1.408 121.779 120.400 -0.049 0.000 2.009 617 K HA -0.177 4.149 4.320 0.010 0.000 0.210 617 K C 2.043 178.677 176.600 0.056 0.000 1.049 617 K CA 1.605 57.628 56.287 -0.440 0.000 0.929 617 K CB -0.084 31.824 32.500 -0.987 0.000 0.714 617 K HN 0.304 nan 8.250 nan 0.000 0.440 618 L N 1.045 122.332 121.223 0.106 0.000 2.446 618 L HA -0.046 4.300 4.340 0.010 0.000 0.219 618 L C 2.300 179.311 176.870 0.236 0.000 1.116 618 L CA -0.233 54.707 54.840 0.167 0.000 0.844 618 L CB -0.239 41.790 42.059 -0.050 0.000 0.970 618 L HN 0.206 nan 8.230 nan 0.000 0.457 619 L N 1.786 123.201 121.223 0.321 0.000 2.013 619 L HA -0.109 4.237 4.340 0.010 0.000 0.212 619 L C -0.504 176.153 176.870 -0.355 0.000 1.073 619 L CA 2.253 57.223 54.840 0.215 0.000 0.753 619 L CB -1.429 40.769 42.059 0.231 0.000 0.890 619 L HN 0.088 nan 8.230 nan 0.000 0.432 620 P HA -0.125 nan 4.420 nan 0.000 0.222 620 P C 1.387 178.161 177.300 -0.876 0.000 1.147 620 P CA 1.374 63.759 63.100 -1.192 0.000 0.790 620 P CB -0.157 30.272 31.700 -2.119 0.000 0.780 621 F N -0.159 119.523 119.950 -0.445 0.000 2.407 621 F HA 0.012 4.546 4.527 0.012 0.000 0.299 621 F C 2.305 177.976 175.800 -0.215 0.000 1.097 621 F CA 0.836 58.735 58.000 -0.169 0.000 1.422 621 F CB -1.173 37.762 39.000 -0.110 0.000 1.067 621 F HN -0.099 nan 8.300 nan 0.000 0.539 622 A N -0.104 122.590 122.820 -0.210 0.000 2.168 622 A HA 0.186 4.512 4.320 0.010 0.000 0.215 622 A C 2.227 179.616 177.584 -0.325 0.000 1.152 622 A CA 1.002 52.793 52.037 -0.410 0.000 0.716 622 A CB -0.909 17.625 19.000 -0.777 0.000 0.794 622 A HN 0.233 nan 8.150 nan 0.000 0.465 623 A N -0.660 122.030 122.820 -0.218 0.000 2.235 623 A HA 0.539 4.865 4.320 0.010 0.000 0.208 623 A C 1.265 178.859 177.584 0.017 0.000 1.172 623 A CA 0.764 52.765 52.037 -0.060 0.000 0.786 623 A CB -0.612 18.375 19.000 -0.022 0.000 0.804 623 A HN 0.822 nan 8.150 nan 0.000 0.479 624 A N 0.282 123.104 122.820 0.004 0.000 2.279 624 A HA 0.628 4.954 4.320 0.010 0.000 0.303 624 A C -2.709 174.890 177.584 0.026 0.000 1.108 624 A CA -1.875 50.180 52.037 0.029 0.000 0.830 624 A CB 0.025 19.048 19.000 0.038 0.000 1.106 624 A HN 0.125 nan 8.150 nan 0.000 0.493 625 P HA 0.148 nan 4.420 nan 0.000 0.263 625 P C -2.416 174.900 177.300 0.028 0.000 1.195 625 P CA -0.394 62.726 63.100 0.034 0.000 0.762 625 P CB -0.002 31.717 31.700 0.031 0.000 0.799 626 P HA 0.144 nan 4.420 nan 0.000 0.275 626 P C -0.637 176.686 177.300 0.038 0.000 1.227 626 P CA -0.098 63.020 63.100 0.031 0.000 0.781 626 P CB 0.860 32.577 31.700 0.028 0.000 0.906 627 K N 2.776 123.205 120.400 0.048 0.000 2.449 627 K HA 0.213 4.539 4.320 0.010 0.000 0.257 627 K C -0.277 176.366 176.600 0.071 0.000 0.989 627 K CA -0.647 55.670 56.287 0.049 0.000 0.916 627 K CB 0.774 33.298 32.500 0.039 0.000 1.136 627 K HN 0.230 nan 8.250 nan 0.000 0.439 628 Q N 1.893 121.731 119.800 0.063 0.000 2.340 628 Q HA 0.264 4.610 4.340 0.010 0.000 0.249 628 Q C -0.809 175.234 176.000 0.071 0.000 0.957 628 Q CA 0.477 56.324 55.803 0.073 0.000 0.882 628 Q CB 1.198 29.969 28.738 0.056 0.000 1.235 628 Q HN 0.787 nan 8.270 nan 0.000 0.439 629 S N 0.430 116.180 115.700 0.084 0.000 2.703 629 S HA 0.756 5.232 4.470 0.010 0.000 0.273 629 S C -0.319 174.317 174.600 0.059 0.000 1.178 629 S CA -0.303 57.934 58.200 0.062 0.000 0.838 629 S CB 0.717 63.955 63.200 0.063 0.000 1.178 629 S HN 0.620 nan 8.310 nan 0.000 0.494 630 R N -0.388 120.127 120.500 0.024 0.000 2.432 630 R HA 0.575 4.921 4.340 0.010 0.000 0.260 630 R C 0.784 177.056 176.300 -0.046 0.000 0.935 630 R CA 0.077 56.189 56.100 0.020 0.000 1.080 630 R CB -0.783 29.527 30.300 0.016 0.000 1.155 630 R HN 0.707 nan 8.270 nan 0.000 0.531 631 M N 1.882 121.407 119.600 -0.124 0.000 2.245 631 M HA 0.156 4.642 4.480 0.010 0.000 0.344 631 M C -0.303 175.666 176.300 -0.551 0.000 1.170 631 M CA 0.425 55.491 55.300 -0.391 0.000 1.135 631 M CB 1.068 33.327 32.600 -0.567 0.000 1.574 631 M HN 0.235 nan 8.290 nan 0.000 0.452 632 Q N 2.437 121.828 119.800 -0.681 0.000 2.306 632 Q HA 0.587 4.933 4.340 0.010 0.000 0.265 632 Q C -1.475 173.877 176.000 -1.080 0.000 1.022 632 Q CA -0.189 55.227 55.803 -0.645 0.000 0.853 632 Q CB 2.039 30.606 28.738 -0.286 0.000 1.327 632 Q HN 0.485 nan 8.270 nan 0.000 0.449 633 F N -0.021 119.483 119.950 -0.744 0.000 2.539 633 F HA 0.188 4.719 4.527 0.008 0.000 0.318 633 F C 1.124 176.732 175.800 -0.321 0.000 1.135 633 F CA -0.654 57.003 58.000 -0.572 0.000 0.915 633 F CB 1.874 40.384 39.000 -0.817 0.000 1.176 633 F HN 0.536 nan 8.300 nan 0.000 0.440 634 S N -0.014 115.666 115.700 -0.033 0.000 2.478 634 S HA 0.148 4.624 4.470 0.010 0.000 0.222 634 S C 0.484 175.061 174.600 -0.038 0.000 1.008 634 S CA 0.501 58.688 58.200 -0.023 0.000 0.928 634 S CB -0.120 63.061 63.200 -0.031 0.000 0.781 634 S HN 0.585 nan 8.310 nan 0.000 0.518 635 S N 0.414 116.076 115.700 -0.062 0.000 2.595 635 S HA 0.755 5.231 4.470 0.010 0.000 0.281 635 S C -1.229 173.187 174.600 -0.306 0.000 1.117 635 S CA -1.067 57.055 58.200 -0.130 0.000 0.873 635 S CB 1.338 64.503 63.200 -0.058 0.000 1.108 635 S HN 0.299 nan 8.310 nan 0.000 0.477 636 L N 1.830 122.778 121.223 -0.458 0.000 2.356 636 L HA 0.525 4.871 4.340 0.010 0.000 0.277 636 L C -0.284 176.447 176.870 -0.232 0.000 0.996 636 L CA -0.673 53.652 54.840 -0.857 0.000 0.822 636 L CB 2.186 43.243 42.059 -1.669 0.000 1.256 636 L HN 0.699 nan 8.230 nan 0.000 0.413 637 T N 2.795 117.396 114.554 0.079 0.000 2.856 637 T HA 0.463 4.819 4.350 0.010 0.000 0.292 637 T C -0.053 174.840 174.700 0.321 0.000 0.980 637 T CA -0.430 61.798 62.100 0.212 0.000 1.091 637 T CB 1.513 70.491 68.868 0.183 0.000 0.936 637 T HN 0.408 nan 8.240 nan 0.000 0.503 638 V N 1.333 121.364 119.914 0.195 0.000 2.604 638 V HA 0.614 4.740 4.120 0.010 0.000 0.305 638 V C -0.369 175.734 176.094 0.015 0.000 1.043 638 V CA -1.271 61.062 62.300 0.055 0.000 0.888 638 V CB 1.822 33.592 31.823 -0.087 0.000 0.995 638 V HN 0.645 nan 8.190 nan 0.000 0.429 639 N N 2.818 121.503 118.700 -0.026 0.000 2.415 639 N HA 0.509 5.255 4.740 0.010 0.000 0.246 639 N C -0.851 174.640 175.510 -0.031 0.000 1.078 639 N CA -0.002 53.037 53.050 -0.018 0.000 0.942 639 N CB 1.463 39.937 38.487 -0.022 0.000 1.140 639 N HN 0.684 nan 8.380 nan 0.000 0.501 640 V N 1.643 121.551 119.914 -0.010 0.000 2.445 640 V HA 0.711 4.837 4.120 0.010 0.000 0.283 640 V C 0.528 176.625 176.094 0.004 0.000 1.014 640 V CA -0.496 61.800 62.300 -0.007 0.000 0.852 640 V CB 0.668 32.492 31.823 0.002 0.000 1.021 640 V HN 0.976 nan 8.190 nan 0.000 0.435 645 M N 1.004 120.634 119.600 0.050 0.000 2.314 645 M HA 0.643 5.129 4.480 0.010 0.000 0.342 645 M C 0.686 177.035 176.300 0.082 0.000 1.171 645 M CA -0.493 54.844 55.300 0.062 0.000 1.098 645 M CB 1.196 33.834 32.600 0.065 0.000 1.559 645 M HN 0.390 nan 8.290 nan 0.000 0.459 646 R N 3.047 123.589 120.500 0.070 0.000 2.255 646 R HA 0.674 5.020 4.340 0.010 0.000 0.326 646 R C -0.901 175.442 176.300 0.072 0.000 0.986 646 R CA -0.428 55.706 56.100 0.056 0.000 0.847 646 R CB -0.085 30.233 30.300 0.030 0.000 1.111 646 R HN 0.833 nan 8.270 nan 0.000 0.452 647 I N 4.010 124.624 120.570 0.073 0.000 2.301 647 I HA 0.211 4.387 4.170 0.010 0.000 0.292 647 I C 0.223 176.314 176.117 -0.043 0.000 1.046 647 I CA -0.478 60.862 61.300 0.068 0.000 1.282 647 I CB 1.288 39.387 38.000 0.165 0.000 1.409 647 I HN 0.522 nan 8.210 nan 0.000 0.484 648 L N 6.750 127.964 121.223 -0.014 0.000 2.499 648 L HA 0.034 4.380 4.340 0.010 0.000 0.273 648 L C 1.393 178.217 176.870 -0.077 0.000 1.195 648 L CA -0.123 54.695 54.840 -0.037 0.000 0.882 648 L CB 1.000 43.059 42.059 0.001 0.000 1.133 648 L HN 0.517 nan 8.230 nan 0.000 0.483 649 V N 2.538 122.405 119.914 -0.078 0.000 2.358 649 V HA -0.158 3.968 4.120 0.010 0.000 0.246 649 V C 1.301 177.362 176.094 -0.056 0.000 1.047 649 V CA 1.449 63.705 62.300 -0.072 0.000 1.035 649 V CB -0.532 31.303 31.823 0.020 0.000 0.658 649 V HN 0.711 nan 8.190 nan 0.000 0.452 650 R N -0.309 120.176 120.500 -0.026 0.000 2.255 650 R HA 0.502 4.848 4.340 0.010 0.000 0.326 650 R C 0.413 176.713 176.300 0.000 0.000 0.986 650 R CA 0.700 56.791 56.100 -0.014 0.000 0.847 650 R CB 0.737 31.035 30.300 -0.004 0.000 1.111 650 R HN 0.463 nan 8.270 nan 0.000 0.452 651 G N 2.939 111.746 108.800 0.012 0.000 2.693 651 G HA2 -0.281 3.685 3.960 0.010 0.000 0.226 651 G HA3 -0.281 3.685 3.960 0.010 0.000 0.226 651 G C -0.930 174.022 174.900 0.086 0.000 1.354 651 G CA -0.655 44.474 45.100 0.049 0.000 0.873 651 G HN 0.638 nan 8.290 nan 0.000 0.562 652 N N 0.373 119.136 118.700 0.105 0.000 2.493 652 N HA 0.710 5.456 4.740 0.010 0.000 0.275 652 N C 0.410 175.982 175.510 0.104 0.000 1.186 652 N CA 0.452 53.587 53.050 0.141 0.000 0.978 652 N CB 1.480 40.028 38.487 0.101 0.000 1.184 652 N HN 1.237 nan 8.380 nan 0.000 0.487 653 S N -0.855 114.921 115.700 0.126 0.000 2.651 653 S HA 0.508 4.984 4.470 0.010 0.000 0.279 653 S C -2.333 172.316 174.600 0.081 0.000 1.148 653 S CA -1.117 57.138 58.200 0.092 0.000 0.837 653 S CB 2.210 65.470 63.200 0.100 0.000 1.138 653 S HN 0.109 nan 8.310 nan 0.000 0.478 654 P HA -0.102 nan 4.420 nan 0.000 0.216 654 P C 1.414 178.751 177.300 0.061 0.000 1.150 654 P CA 0.941 64.069 63.100 0.047 0.000 0.843 654 P CB -0.045 31.680 31.700 0.041 0.000 0.787 655 V N -2.288 117.686 119.914 0.101 0.000 2.407 655 V HA -0.079 4.047 4.120 0.010 0.000 0.245 655 V C 1.101 177.291 176.094 0.160 0.000 1.041 655 V CA 1.152 63.534 62.300 0.137 0.000 1.040 655 V CB -0.646 31.285 31.823 0.180 0.000 0.671 655 V HN 0.016 nan 8.190 nan 0.000 0.455 656 F N 1.730 121.683 119.950 0.004 0.000 2.500 656 F HA 0.574 5.107 4.527 0.009 0.000 0.349 656 F C -0.490 175.289 175.800 -0.035 0.000 1.127 656 F CA -0.767 57.198 58.000 -0.058 0.000 0.998 656 F CB 0.804 39.743 39.000 -0.100 0.000 1.237 656 F HN -0.035 nan 8.300 nan 0.000 0.439 657 N N 5.703 124.247 118.700 -0.260 0.000 2.531 657 N HA 0.136 4.882 4.740 0.010 0.000 0.268 657 N C -1.978 173.400 175.510 -0.220 0.000 1.023 657 N CA -0.327 52.644 53.050 -0.133 0.000 0.896 657 N CB 0.734 39.170 38.487 -0.085 0.000 1.233 657 N HN 0.605 nan 8.380 nan 0.000 0.512 658 Y N 3.507 123.670 120.300 -0.227 0.000 2.350 658 Y HA 0.342 4.897 4.550 0.008 0.000 0.340 658 Y C 0.020 175.857 175.900 -0.104 0.000 1.006 658 Y CA -0.643 57.343 58.100 -0.191 0.000 1.166 658 Y CB 0.505 38.907 38.460 -0.097 0.000 1.168 658 Y HN 0.448 nan 8.280 nan 0.000 0.502 659 N N 5.357 123.615 118.700 -0.737 0.000 2.462 659 N HA 0.109 4.855 4.740 0.010 0.000 0.242 659 N C 0.730 175.752 175.510 -0.813 0.000 1.010 659 N CA 0.427 53.142 53.050 -0.557 0.000 0.939 659 N CB 1.175 39.461 38.487 -0.335 0.000 1.127 659 N HN 0.963 nan 8.380 nan 0.000 0.509 660 K N 3.102 123.174 120.400 -0.547 0.000 2.057 660 K HA -0.090 4.236 4.320 0.010 0.000 0.207 660 K C 1.994 178.469 176.600 -0.209 0.000 1.049 660 K CA 1.564 57.653 56.287 -0.330 0.000 0.931 660 K CB -0.968 31.512 32.500 -0.032 0.000 0.714 660 K HN 0.707 nan 8.250 nan 0.000 0.440 661 A N 1.286 124.004 122.820 -0.169 0.000 1.908 661 A HA -0.146 4.180 4.320 0.010 0.000 0.218 661 A C 2.533 180.049 177.584 -0.113 0.000 1.181 661 A CA 2.866 54.838 52.037 -0.108 0.000 0.627 661 A CB -0.828 18.119 19.000 -0.088 0.000 0.818 661 A HN 0.780 nan 8.150 nan 0.000 0.445 662 T N -5.335 109.119 114.554 -0.165 0.000 3.022 662 T HA 0.432 4.788 4.350 0.010 0.000 0.250 662 T C 1.088 175.704 174.700 -0.141 0.000 1.060 662 T CA 1.594 63.615 62.100 -0.133 0.000 1.013 662 T CB 0.247 69.038 68.868 -0.127 0.000 0.982 662 T HN 1.570 nan 8.240 nan 0.000 0.508 663 K N 0.843 121.101 120.400 -0.237 0.000 3.446 663 K HA -0.190 4.136 4.320 0.010 0.000 0.312 663 K C 0.336 176.878 176.600 -0.097 0.000 1.329 663 K CA 1.439 57.645 56.287 -0.136 0.000 0.935 663 K CB -2.755 29.763 32.500 0.031 0.000 1.281 663 K HN 0.723 nan 8.250 nan 0.000 0.457 664 R N -0.628 119.741 120.500 -0.218 0.000 2.357 664 R HA 0.619 4.965 4.340 0.010 0.000 0.296 664 R C 0.030 176.238 176.300 -0.153 0.000 1.052 664 R CA -0.773 55.247 56.100 -0.133 0.000 0.988 664 R CB 1.013 31.237 30.300 -0.126 0.000 1.025 664 R HN 0.418 nan 8.270 nan 0.000 0.469 665 L N 1.942 123.122 121.223 -0.072 0.000 2.275 665 L HA 0.310 4.656 4.340 0.010 0.000 0.288 665 L C -0.687 176.064 176.870 -0.198 0.000 1.046 665 L CA 0.306 55.048 54.840 -0.164 0.000 0.805 665 L CB 1.818 43.752 42.059 -0.208 0.000 1.193 665 L HN 0.517 nan 8.230 nan 0.000 0.426 666 T N 4.683 119.088 114.554 -0.249 0.000 2.786 666 T HA 0.589 4.944 4.350 0.010 0.000 0.283 666 T C -0.708 173.871 174.700 -0.202 0.000 0.992 666 T CA -0.430 61.568 62.100 -0.171 0.000 0.954 666 T CB 1.363 70.156 68.868 -0.124 0.000 0.934 666 T HN 0.329 nan 8.240 nan 0.000 0.440 667 V N 5.430 125.279 119.914 -0.110 0.000 2.409 667 V HA 0.369 4.495 4.120 0.010 0.000 0.291 667 V C 0.627 176.742 176.094 0.035 0.000 1.020 667 V CA -0.872 61.408 62.300 -0.034 0.000 0.848 667 V CB 1.029 32.894 31.823 0.070 0.000 0.990 667 V HN 0.990 nan 8.190 nan 0.000 0.430 668 L N 4.969 126.221 121.223 0.047 0.000 3.737 668 L HA -0.274 4.072 4.340 0.010 0.000 0.418 668 L C 1.469 178.354 176.870 0.025 0.000 1.216 668 L CA 0.723 55.592 54.840 0.048 0.000 0.915 668 L CB -1.469 40.631 42.059 0.068 0.000 1.834 668 L HN 1.173 nan 8.230 nan 0.000 0.943 669 G N -1.006 107.797 108.800 0.004 0.000 2.189 669 G HA2 -0.316 3.650 3.960 0.010 0.000 0.267 669 G HA3 -0.316 3.650 3.960 0.010 0.000 0.267 669 G C 0.312 175.208 174.900 -0.006 0.000 0.975 669 G CA 1.005 46.101 45.100 -0.006 0.000 0.644 669 G HN 0.495 nan 8.290 nan 0.000 0.537 670 K N 0.130 120.531 120.400 0.001 0.000 2.208 670 K HA 0.459 4.785 4.320 0.010 0.000 0.247 670 K C -0.873 175.726 176.600 -0.002 0.000 0.953 670 K CA -0.962 55.330 56.287 0.007 0.000 0.837 670 K CB 1.385 33.901 32.500 0.028 0.000 1.131 670 K HN 0.070 nan 8.250 nan 0.000 0.431 671 D N 1.103 121.503 120.400 -0.001 0.000 2.371 671 D HA 0.108 4.754 4.640 0.010 0.000 0.256 671 D C 0.164 176.473 176.300 0.016 0.000 1.193 671 D CA 0.118 54.113 54.000 -0.008 0.000 0.881 671 D CB 1.251 42.047 40.800 -0.006 0.000 1.143 671 D HN 0.585 nan 8.370 nan 0.000 0.473 672 A N 2.920 125.744 122.820 0.007 0.000 2.252 672 A HA 0.604 4.930 4.320 0.010 0.000 0.213 672 A C 1.073 178.686 177.584 0.048 0.000 1.188 672 A CA 0.756 52.825 52.037 0.053 0.000 0.863 672 A CB -0.193 18.844 19.000 0.061 0.000 0.893 672 A HN 0.905 nan 8.150 nan 0.000 0.495 673 G N -2.125 106.684 108.800 0.014 0.000 2.343 673 G HA2 0.528 4.494 3.960 0.010 0.000 0.465 673 G HA3 0.528 4.494 3.960 0.010 0.000 0.465 673 G C -0.604 174.297 174.900 0.002 0.000 1.282 673 G CA -0.324 44.785 45.100 0.015 0.000 0.996 673 G HN 1.479 nan 8.290 nan 0.000 0.521 674 A N -0.654 122.171 122.820 0.007 0.000 2.365 674 A HA 0.883 5.209 4.320 0.010 0.000 0.318 674 A C 0.071 177.664 177.584 0.016 0.000 1.091 674 A CA -0.580 51.465 52.037 0.012 0.000 0.763 674 A CB 1.201 20.203 19.000 0.003 0.000 1.248 674 A HN 1.113 nan 8.150 nan 0.000 0.442 675 L N 0.794 122.041 121.223 0.040 0.000 2.448 675 L HA 0.625 4.971 4.340 0.010 0.000 0.258 675 L C 0.865 177.751 176.870 0.027 0.000 1.104 675 L CA -0.552 54.285 54.840 -0.005 0.000 0.800 675 L CB 1.670 43.699 42.059 -0.050 0.000 1.241 675 L HN 0.908 nan 8.230 nan 0.000 0.472 676 T N -3.077 111.490 114.554 0.023 0.000 2.912 676 T HA 0.531 4.887 4.350 0.010 0.000 0.288 676 T C -0.204 174.527 174.700 0.050 0.000 1.030 676 T CA -0.764 61.363 62.100 0.045 0.000 1.020 676 T CB 1.521 70.424 68.868 0.058 0.000 1.056 676 T HN 0.624 nan 8.240 nan 0.000 0.480 677 E N 1.211 121.442 120.200 0.052 0.000 2.493 677 E HA 0.192 4.547 4.350 0.010 0.000 0.255 677 E C -0.362 176.277 176.600 0.065 0.000 0.999 677 E CA -0.298 56.134 56.400 0.054 0.000 0.934 677 E CB -0.058 29.669 29.700 0.044 0.000 0.940 677 E HN 0.734 nan 8.360 nan 0.000 0.473 678 D N 3.240 123.688 120.400 0.081 0.000 2.349 678 D HA 0.327 4.973 4.640 0.010 0.000 0.232 678 D C -1.772 174.571 176.300 0.072 0.000 1.071 678 D CA -2.404 51.656 54.000 0.100 0.000 0.832 678 D CB 1.834 42.743 40.800 0.182 0.000 1.086 678 D HN 0.078 nan 8.370 nan 0.000 0.504 679 P HA -0.086 nan 4.420 nan 0.000 0.220 679 P C 0.270 177.575 177.300 0.009 0.000 1.144 679 P CA 0.903 64.016 63.100 0.022 0.000 0.800 679 P CB 0.392 32.095 31.700 0.005 0.000 0.772 680 D N -1.274 119.113 120.400 -0.022 0.000 2.348 680 D HA -0.061 4.585 4.640 0.010 0.000 0.216 680 D C 0.593 176.928 176.300 0.058 0.000 0.970 680 D CA 0.486 54.429 54.000 -0.095 0.000 0.889 680 D CB -0.405 40.161 40.800 -0.389 0.000 0.912 680 D HN 0.196 nan 8.370 nan 0.000 0.524 681 E N 0.499 120.797 120.200 0.163 0.000 2.480 681 E HA 0.218 4.574 4.350 0.010 0.000 0.258 681 E C 0.438 177.128 176.600 0.149 0.000 0.984 681 E CA -0.038 56.497 56.400 0.225 0.000 0.930 681 E CB 0.459 30.242 29.700 0.139 0.000 0.936 681 E HN 0.121 nan 8.360 nan 0.000 0.466 682 G N 2.787 111.686 108.800 0.165 0.000 2.406 682 G HA2 0.225 4.191 3.960 0.010 0.000 0.251 682 G HA3 0.225 4.191 3.960 0.010 0.000 0.251 682 G C 0.392 175.334 174.900 0.070 0.000 1.271 682 G CA 0.117 45.283 45.100 0.109 0.000 0.859 682 G HN 0.635 nan 8.290 nan 0.000 0.540 683 T N -1.028 113.560 114.554 0.056 0.000 3.200 683 T HA 0.433 4.789 4.350 0.010 0.000 0.284 683 T C 1.557 176.279 174.700 0.036 0.000 1.009 683 T CA 0.578 62.703 62.100 0.043 0.000 0.907 683 T CB 0.935 69.826 68.868 0.039 0.000 1.120 683 T HN 0.599 nan 8.240 nan 0.000 0.534 684 A N 1.067 123.909 122.820 0.038 0.000 2.169 684 A HA 0.614 4.940 4.320 0.010 0.000 0.212 684 A C 2.225 179.826 177.584 0.028 0.000 1.153 684 A CA 0.552 52.609 52.037 0.033 0.000 0.756 684 A CB -1.093 17.928 19.000 0.035 0.000 0.813 684 A HN 1.332 nan 8.150 nan 0.000 0.471 685 G N -1.289 107.528 108.800 0.027 0.000 2.196 685 G HA2 -0.244 3.722 3.960 0.010 0.000 0.268 685 G HA3 -0.244 3.722 3.960 0.010 0.000 0.268 685 G C 0.300 175.214 174.900 0.022 0.000 0.975 685 G CA 0.438 45.551 45.100 0.023 0.000 0.648 685 G HN 0.794 nan 8.290 nan 0.000 0.538 686 V N 1.098 121.027 119.914 0.026 0.000 2.455 686 V HA 0.360 4.486 4.120 0.010 0.000 0.273 686 V C 0.438 176.550 176.094 0.030 0.000 1.045 686 V CA 0.026 62.343 62.300 0.028 0.000 0.976 686 V CB 1.266 33.108 31.823 0.031 0.000 0.993 686 V HN 0.417 nan 8.190 nan 0.000 0.475 687 E N 2.915 123.131 120.200 0.027 0.000 2.113 687 E HA 0.267 4.623 4.350 0.010 0.000 0.273 687 E C 0.463 177.083 176.600 0.034 0.000 0.924 687 E CA -0.153 56.261 56.400 0.023 0.000 0.764 687 E CB 1.252 30.960 29.700 0.013 0.000 1.104 687 E HN 0.790 nan 8.360 nan 0.000 0.406 688 S N 1.550 117.274 115.700 0.040 0.000 2.535 688 S HA 0.197 4.673 4.470 0.010 0.000 0.214 688 S C 1.073 175.699 174.600 0.044 0.000 0.980 688 S CA -0.192 58.040 58.200 0.054 0.000 0.907 688 S CB 0.548 63.795 63.200 0.078 0.000 0.790 688 S HN 0.380 nan 8.310 nan 0.000 0.510 689 A N 0.704 123.538 122.820 0.024 0.000 3.105 689 A HA 0.754 5.080 4.320 0.010 0.000 0.297 689 A C 0.549 178.090 177.584 -0.072 0.000 0.977 689 A CA -0.366 51.661 52.037 -0.016 0.000 1.020 689 A CB 0.192 19.237 19.000 0.075 0.000 1.098 689 A HN 0.266 nan 8.150 nan 0.000 0.497 690 V N -0.795 119.092 119.914 -0.045 0.000 3.058 690 V HA 0.307 4.433 4.120 0.010 0.000 0.233 690 V C 0.426 176.555 176.094 0.059 0.000 1.255 690 V CA 0.708 63.004 62.300 -0.008 0.000 1.267 690 V CB 0.009 31.840 31.823 0.013 0.000 1.049 690 V HN 0.515 nan 8.190 nan 0.000 0.486 691 L N 1.197 122.462 121.223 0.070 0.000 2.329 691 L HA 0.533 4.879 4.340 0.010 0.000 0.279 691 L C 0.125 177.101 176.870 0.177 0.000 1.014 691 L CA -0.412 54.526 54.840 0.162 0.000 0.814 691 L CB 1.813 43.932 42.059 0.101 0.000 1.257 691 L HN 0.139 nan 8.230 nan 0.000 0.424 692 R N 1.992 122.656 120.500 0.273 0.000 2.296 692 R HA 0.308 4.654 4.340 0.010 0.000 0.323 692 R C 0.741 177.213 176.300 0.286 0.000 1.067 692 R CA 1.007 57.221 56.100 0.190 0.000 0.946 692 R CB 0.302 30.779 30.300 0.296 0.000 0.991 692 R HN 0.939 nan 8.270 nan 0.000 0.448 693 G N 3.505 112.384 108.800 0.132 0.000 2.175 693 G HA2 -0.267 3.699 3.960 0.010 0.000 0.244 693 G HA3 -0.267 3.699 3.960 0.010 0.000 0.244 693 G C -0.344 174.372 174.900 -0.308 0.000 0.982 693 G CA -0.051 45.012 45.100 -0.061 0.000 0.641 693 G HN 0.547 nan 8.290 nan 0.000 0.527 694 F N -0.529 119.420 119.950 -0.001 0.000 2.603 694 F HA 0.787 5.309 4.527 -0.008 0.000 0.317 694 F C 0.347 176.141 175.800 -0.009 0.000 1.066 694 F CA -1.244 56.752 58.000 -0.006 0.000 0.941 694 F CB 1.718 40.715 39.000 -0.004 0.000 1.291 694 F HN -0.054 nan 8.300 nan 0.000 0.472 695 L N 2.979 124.304 121.223 0.170 0.000 2.346 695 L HA 0.543 4.889 4.340 0.010 0.000 0.276 695 L C -0.667 176.258 176.870 0.091 0.000 1.006 695 L CA -0.803 54.095 54.840 0.098 0.000 0.817 695 L CB 1.956 44.045 42.059 0.049 0.000 1.272 695 L HN 0.444 nan 8.230 nan 0.000 0.421 696 I N 3.584 124.190 120.570 0.059 0.000 2.371 696 I HA 0.095 4.271 4.170 0.010 0.000 0.290 696 I C 0.834 176.963 176.117 0.020 0.000 1.028 696 I CA -0.143 61.176 61.300 0.032 0.000 1.345 696 I CB 1.427 39.438 38.000 0.020 0.000 1.407 696 I HN 0.670 nan 8.210 nan 0.000 0.501 697 L N 5.393 126.620 121.223 0.006 0.000 2.221 697 L HA 0.334 4.680 4.340 0.010 0.000 0.202 697 L C 1.149 178.021 176.870 0.004 0.000 1.074 697 L CA 0.500 55.340 54.840 -0.000 0.000 0.795 697 L CB -0.027 42.018 42.059 -0.024 0.000 0.960 697 L HN 0.891 nan 8.230 nan 0.000 0.458 698 G N -0.735 108.066 108.800 0.002 0.000 2.455 698 G HA2 0.069 4.035 3.960 0.010 0.000 0.223 698 G HA3 0.069 4.035 3.960 0.010 0.000 0.223 698 G C -1.371 173.535 174.900 0.009 0.000 1.226 698 G CA -0.846 44.259 45.100 0.008 0.000 0.948 698 G HN -0.135 nan 8.290 nan 0.000 0.478 699 K N 0.998 121.407 120.400 0.015 0.000 2.397 699 K HA 0.256 4.582 4.320 0.010 0.000 0.265 699 K C 0.617 177.231 176.600 0.023 0.000 0.982 699 K CA 0.068 56.366 56.287 0.018 0.000 0.931 699 K CB 0.667 33.180 32.500 0.022 0.000 0.943 699 K HN 0.591 nan 8.250 nan 0.000 0.501 700 E N 1.592 121.806 120.200 0.024 0.000 2.568 700 E HA -0.183 4.172 4.350 0.010 0.000 0.262 700 E C -0.835 175.800 176.600 0.059 0.000 0.961 700 E CA 0.422 56.844 56.400 0.036 0.000 0.945 700 E CB 0.440 30.158 29.700 0.030 0.000 0.924 700 E HN 0.352 nan 8.360 nan 0.000 0.467 701 D N 3.142 123.601 120.400 0.097 0.000 2.473 701 D HA 0.162 4.808 4.640 0.010 0.000 0.253 701 D C 0.556 176.956 176.300 0.166 0.000 1.233 701 D CA -0.055 54.033 54.000 0.148 0.000 0.908 701 D CB 1.212 42.149 40.800 0.229 0.000 1.170 701 D HN 0.507 nan 8.370 nan 0.000 0.558 702 K N 3.048 123.500 120.400 0.086 0.000 2.281 702 K HA -0.157 4.169 4.320 0.010 0.000 0.203 702 K C 1.858 178.463 176.600 0.009 0.000 1.046 702 K CA 1.351 57.667 56.287 0.048 0.000 0.938 702 K CB -0.564 31.949 32.500 0.022 0.000 0.737 702 K HN 0.478 nan 8.250 nan 0.000 0.458 703 R N -1.162 119.316 120.500 -0.036 0.000 2.170 703 R HA -0.097 4.249 4.340 0.010 0.000 0.242 703 R C 0.880 176.939 176.300 -0.402 0.000 1.145 703 R CA 1.687 57.639 56.100 -0.247 0.000 0.984 703 R CB -0.293 29.775 30.300 -0.386 0.000 0.869 703 R HN 0.711 nan 8.270 nan 0.000 0.455 704 Y N -0.391 119.916 120.300 0.012 0.000 2.658 704 Y HA 0.332 4.902 4.550 0.033 0.000 0.276 704 Y C 1.062 176.969 175.900 0.011 0.000 1.167 704 Y CA 0.055 58.164 58.100 0.014 0.000 1.230 704 Y CB 0.584 39.056 38.460 0.020 0.000 1.144 704 Y HN 0.167 nan 8.280 nan 0.000 0.529 705 G N 0.818 109.668 108.800 0.085 0.000 2.828 705 G HA2 -0.205 3.761 3.960 0.010 0.000 0.463 705 G HA3 -0.205 3.761 3.960 0.010 0.000 0.463 705 G C -2.795 172.138 174.900 0.055 0.000 1.394 705 G CA -1.468 43.664 45.100 0.054 0.000 0.862 705 G HN 0.071 nan 8.290 nan 0.000 0.540 706 P HA 0.466 nan 4.420 nan 0.000 0.270 706 P C 0.354 177.668 177.300 0.023 0.000 1.223 706 P CA 0.607 63.721 63.100 0.023 0.000 0.785 706 P CB 0.443 32.152 31.700 0.014 0.000 0.923 707 A N 2.539 125.367 122.820 0.013 0.000 2.425 707 A HA 0.371 4.697 4.320 0.010 0.000 0.249 707 A C -0.056 177.523 177.584 -0.010 0.000 1.084 707 A CA -0.216 51.822 52.037 0.002 0.000 0.781 707 A CB -0.541 18.456 19.000 -0.005 0.000 1.019 707 A HN 0.486 nan 8.150 nan 0.000 0.490 708 L N 1.834 123.043 121.223 -0.023 0.000 2.375 708 L HA 0.456 4.802 4.340 0.010 0.000 0.268 708 L C 1.144 177.980 176.870 -0.056 0.000 1.058 708 L CA -0.530 54.288 54.840 -0.036 0.000 0.803 708 L CB 1.644 43.677 42.059 -0.043 0.000 1.212 708 L HN 0.891 nan 8.230 nan 0.000 0.451 709 S N 1.116 116.781 115.700 -0.058 0.000 2.624 709 S HA 0.214 4.689 4.470 0.010 0.000 0.263 709 S C 1.162 175.699 174.600 -0.105 0.000 1.287 709 S CA -0.633 57.524 58.200 -0.070 0.000 0.990 709 S CB 0.701 63.866 63.200 -0.059 0.000 0.950 709 S HN 0.484 nan 8.310 nan 0.000 0.561 710 I N 1.854 122.354 120.570 -0.118 0.000 2.756 710 I HA -0.093 4.083 4.170 0.010 0.000 0.262 710 I C 2.511 178.530 176.117 -0.162 0.000 1.225 710 I CA 1.502 62.706 61.300 -0.160 0.000 1.472 710 I CB -2.494 35.416 38.000 -0.150 0.000 1.094 710 I HN 0.915 nan 8.210 nan 0.000 0.454 711 N N 0.855 119.480 118.700 -0.125 0.000 2.461 711 N HA -0.066 4.679 4.740 0.010 0.000 0.188 711 N C 1.370 176.830 175.510 -0.082 0.000 1.134 711 N CA 0.404 53.388 53.050 -0.110 0.000 0.878 711 N CB -0.387 38.046 38.487 -0.091 0.000 0.972 711 N HN 0.538 nan 8.380 nan 0.000 0.456 712 E N -0.535 119.616 120.200 -0.082 0.000 2.624 712 E HA 0.307 4.663 4.350 0.010 0.000 0.210 712 E C 0.576 177.150 176.600 -0.042 0.000 0.997 712 E CA -0.165 56.204 56.400 -0.052 0.000 0.999 712 E CB 0.419 30.092 29.700 -0.044 0.000 1.040 712 E HN 0.514 nan 8.360 nan 0.000 0.469 713 L N 0.497 121.679 121.223 -0.068 0.000 2.585 713 L HA 0.042 4.388 4.340 0.010 0.000 0.226 713 L C 2.136 179.092 176.870 0.144 0.000 1.113 713 L CA 0.377 55.192 54.840 -0.043 0.000 0.876 713 L CB 0.019 41.859 42.059 -0.365 0.000 1.072 713 L HN 0.142 nan 8.230 nan 0.000 0.468 714 S N -1.225 114.528 115.700 0.089 0.000 2.489 714 S HA -0.049 4.427 4.470 0.010 0.000 0.228 714 S C 1.440 176.091 174.600 0.084 0.000 0.995 714 S CA 0.576 58.840 58.200 0.107 0.000 0.934 714 S CB -0.259 62.972 63.200 0.053 0.000 0.771 714 S HN 0.359 nan 8.310 nan 0.000 0.522 715 N N 0.773 119.514 118.700 0.068 0.000 2.412 715 N HA 0.273 5.019 4.740 0.010 0.000 0.184 715 N C -0.546 175.003 175.510 0.065 0.000 1.101 715 N CA 0.069 53.150 53.050 0.052 0.000 0.881 715 N CB -0.408 38.101 38.487 0.036 0.000 0.969 715 N HN 0.305 nan 8.380 nan 0.000 0.459 716 L N 0.804 122.090 121.223 0.105 0.000 2.426 716 L HA 0.295 4.641 4.340 0.010 0.000 0.271 716 L C 0.839 177.745 176.870 0.060 0.000 1.169 716 L CA -0.581 54.324 54.840 0.109 0.000 0.836 716 L CB 0.125 42.308 42.059 0.206 0.000 1.112 716 L HN -0.010 nan 8.230 nan 0.000 0.465 717 A N 3.375 126.218 122.820 0.039 0.000 2.332 717 A HA 0.317 4.643 4.320 0.010 0.000 0.258 717 A C 0.230 177.798 177.584 -0.026 0.000 1.087 717 A CA -0.546 51.496 52.037 0.008 0.000 0.802 717 A CB 0.035 19.044 19.000 0.015 0.000 1.042 717 A HN 0.674 nan 8.150 nan 0.000 0.489 718 K N 0.134 120.505 120.400 -0.048 0.000 2.451 718 K HA 0.335 4.661 4.320 0.010 0.000 0.280 718 K C 1.186 177.753 176.600 -0.055 0.000 1.020 718 K CA 1.172 57.410 56.287 -0.080 0.000 1.008 718 K CB 0.214 32.672 32.500 -0.070 0.000 0.917 718 K HN 1.334 nan 8.250 nan 0.000 0.478 719 G N 2.165 110.923 108.800 -0.071 0.000 2.253 719 G HA2 -0.332 3.634 3.960 0.010 0.000 0.251 719 G HA3 -0.332 3.634 3.960 0.010 0.000 0.251 719 G C 0.149 175.039 174.900 -0.018 0.000 0.998 719 G CA 0.255 45.332 45.100 -0.039 0.000 0.621 719 G HN 0.657 nan 8.290 nan 0.000 0.524 720 E N 1.169 121.367 120.200 -0.003 0.000 2.398 720 E HA 0.458 4.813 4.350 0.010 0.000 0.263 720 E C 0.318 176.928 176.600 0.017 0.000 1.046 720 E CA -0.044 56.376 56.400 0.033 0.000 0.908 720 E CB 0.292 30.027 29.700 0.058 0.000 0.963 720 E HN 0.416 nan 8.360 nan 0.000 0.431 721 K N 1.437 121.822 120.400 -0.025 0.000 2.208 721 K HA 0.771 5.097 4.320 0.010 0.000 0.247 721 K C -1.140 175.416 176.600 -0.074 0.000 0.953 721 K CA -0.946 55.237 56.287 -0.173 0.000 0.837 721 K CB 2.108 34.231 32.500 -0.629 0.000 1.131 721 K HN 0.501 nan 8.250 nan 0.000 0.431 722 A N 1.717 124.498 122.820 -0.065 0.000 2.612 722 A HA 0.391 4.717 4.320 0.010 0.000 0.293 722 A C -1.479 176.103 177.584 -0.004 0.000 1.075 722 A CA -1.018 51.033 52.037 0.025 0.000 0.680 722 A CB 1.102 20.132 19.000 0.049 0.000 1.279 722 A HN 0.692 nan 8.150 nan 0.000 0.411 723 N N -0.010 118.709 118.700 0.032 0.000 2.518 723 N HA 0.539 5.285 4.740 0.010 0.000 0.283 723 N C -1.000 174.499 175.510 -0.018 0.000 1.119 723 N CA 0.012 53.069 53.050 0.012 0.000 0.983 723 N CB 1.813 40.323 38.487 0.039 0.000 1.139 723 N HN 0.400 nan 8.380 nan 0.000 0.465 724 V N 1.110 121.003 119.914 -0.036 0.000 2.686 724 V HA 0.361 4.487 4.120 0.010 0.000 0.306 724 V C 0.407 176.473 176.094 -0.047 0.000 1.065 724 V CA -1.067 61.196 62.300 -0.062 0.000 0.894 724 V CB 1.516 33.274 31.823 -0.108 0.000 1.004 724 V HN 0.568 nan 8.190 nan 0.000 0.424 725 L N 4.695 125.891 121.223 -0.046 0.000 2.536 725 L HA 0.417 4.763 4.340 0.010 0.000 0.282 725 L C 1.024 177.867 176.870 -0.046 0.000 1.174 725 L CA 0.536 55.353 54.840 -0.037 0.000 0.989 725 L CB -0.817 41.222 42.059 -0.033 0.000 1.311 725 L HN 0.840 nan 8.230 nan 0.000 0.455 726 I N 1.449 121.995 120.570 -0.040 0.000 2.876 726 I HA 0.533 4.709 4.170 0.010 0.000 0.264 726 I C 1.173 177.272 176.117 -0.030 0.000 1.204 726 I CA 0.538 61.813 61.300 -0.041 0.000 1.485 726 I CB 0.001 37.981 38.000 -0.032 0.000 1.103 726 I HN 0.914 nan 8.210 nan 0.000 0.446 727 G N -1.410 107.377 108.800 -0.023 0.000 2.352 727 G HA2 0.325 4.291 3.960 0.010 0.000 0.302 727 G HA3 0.325 4.291 3.960 0.010 0.000 0.302 727 G C -0.962 173.932 174.900 -0.010 0.000 1.370 727 G CA -0.301 44.789 45.100 -0.016 0.000 0.918 727 G HN 0.113 nan 8.290 nan 0.000 0.610 728 Q N -1.802 117.994 119.800 -0.006 0.000 1.520 728 Q HA -0.218 4.128 4.340 0.010 0.000 0.380 728 Q C 1.537 177.534 176.000 -0.004 0.000 0.930 728 Q CA 2.220 58.022 55.803 -0.002 0.000 0.725 728 Q CB -1.720 27.019 28.738 0.001 0.000 4.230 728 Q HN 2.209 nan 8.270 nan 0.000 0.635 729 G N 0.875 109.673 108.800 -0.002 0.000 3.523 729 G HA2 0.260 4.226 3.960 0.010 0.000 0.270 729 G HA3 0.260 4.226 3.960 0.010 0.000 0.270 729 G C -0.714 174.184 174.900 -0.003 0.000 1.134 729 G CA -0.031 45.067 45.100 -0.003 0.000 0.825 729 G HN 0.244 nan 8.290 nan 0.000 0.534 730 D N 0.957 121.355 120.400 -0.004 0.000 2.312 730 D HA 0.323 4.969 4.640 0.010 0.000 0.252 730 D C -0.171 176.125 176.300 -0.007 0.000 1.150 730 D CA 0.137 54.135 54.000 -0.003 0.000 0.870 730 D CB 2.405 43.204 40.800 -0.002 0.000 1.153 730 D HN -0.115 nan 8.370 nan 0.000 0.457 731 V N 2.915 122.827 119.914 -0.003 0.000 2.417 731 V HA 0.422 4.548 4.120 0.010 0.000 0.291 731 V C 0.345 176.437 176.094 -0.002 0.000 1.024 731 V CA -0.802 61.495 62.300 -0.005 0.000 0.861 731 V CB 1.672 33.495 31.823 0.001 0.000 0.985 731 V HN 0.405 nan 8.190 nan 0.000 0.436 732 V N 3.296 123.205 119.914 -0.009 0.000 2.914 732 V HA 0.733 4.859 4.120 0.010 0.000 0.314 732 V C -0.673 175.413 176.094 -0.013 0.000 1.084 732 V CA -1.172 61.123 62.300 -0.007 0.000 0.963 732 V CB 1.943 33.760 31.823 -0.010 0.000 1.025 732 V HN 0.659 nan 8.190 nan 0.000 0.432 733 L N 4.591 125.807 121.223 -0.013 0.000 2.319 733 L HA 0.697 5.043 4.340 0.010 0.000 0.280 733 L C 0.063 176.908 176.870 -0.042 0.000 1.099 733 L CA 0.397 55.214 54.840 -0.039 0.000 0.828 733 L CB 1.178 43.204 42.059 -0.054 0.000 1.150 733 L HN 0.951 nan 8.230 nan 0.000 0.442 734 V N 3.473 123.362 119.914 -0.042 0.000 3.019 734 V HA 0.682 4.808 4.120 0.010 0.000 0.317 734 V C -0.525 175.588 176.094 0.031 0.000 1.094 734 V CA -0.925 61.386 62.300 0.017 0.000 1.000 734 V CB 1.908 33.753 31.823 0.036 0.000 1.060 734 V HN 0.940 nan 8.190 nan 0.000 0.443 735 M N 2.490 122.151 119.600 0.102 0.000 2.326 735 M HA 0.523 5.009 4.480 0.010 0.000 0.306 735 M C -0.639 175.719 176.300 0.096 0.000 1.054 735 M CA -0.690 54.649 55.300 0.066 0.000 0.922 735 M CB 1.782 34.371 32.600 -0.018 0.000 1.632 735 M HN 0.944 nan 8.290 nan 0.000 0.436 736 K N 4.382 124.758 120.400 -0.041 0.000 2.379 736 K HA 0.248 4.574 4.320 0.010 0.000 0.284 736 K C -0.528 175.874 176.600 -0.329 0.000 1.044 736 K CA -0.144 55.803 56.287 -0.566 0.000 0.974 736 K CB 0.727 32.896 32.500 -0.551 0.000 0.962 736 K HN 0.728 nan 8.250 nan 0.000 0.474 737 R N 3.173 123.461 120.500 -0.353 0.000 2.694 737 R HA 0.003 4.349 4.340 0.010 0.000 0.268 737 R C 0.633 176.840 176.300 -0.156 0.000 1.061 737 R CA 0.178 56.167 56.100 -0.184 0.000 1.133 737 R CB 0.436 30.650 30.300 -0.143 0.000 1.020 737 R HN 0.604 nan 8.270 nan 0.000 0.475 738 K N 0.857 121.201 120.400 -0.093 0.000 2.404 738 K HA 0.046 4.372 4.320 0.010 0.000 0.194 738 K C 0.998 177.563 176.600 -0.057 0.000 1.023 738 K CA 0.359 56.604 56.287 -0.069 0.000 1.094 738 K CB 0.551 33.024 32.500 -0.044 0.000 0.841 738 K HN 0.541 nan 8.250 nan 0.000 0.523 739 R N 0.000 120.464 120.500 -0.059 0.000 2.786 739 R HA 0.000 4.346 4.340 0.010 0.000 0.208 739 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 739 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 739 R HN 0.000 nan 8.270 nan 0.000 0.535