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 3khw_1_A DATA FIRST_RESID 541 DATA SEQUENCE GPESVLVNTY QWIIRNWEIV KIQWSQDPTM LYNKMEFEPF QSLVPKATRS DATA SEQUENCE RYSGFVRTLF QQMRDVLGTF DTVQIIKLLP FAAAPPEQSR MQFSSLTVNV DATA SEQUENCE RGSGLRILVR GNSPVFNYNK ATKRLTVLGK DAGALTEDPD EGTSGVESAV DATA SEQUENCE LRGFLILGKE DKRYGPALSI NELSNLAKGE KANVLIGQGD VVLVMKRKRD DATA SEQUENCE S 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 541 G HA2 0.000 nan 3.960 nan 0.000 0.244 541 G HA3 0.000 4.005 3.960 0.076 0.000 0.244 541 G C 0.000 174.895 174.900 -0.009 0.000 0.946 541 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 542 P HA -0.053 nan 4.420 nan 0.000 0.215 542 P C 1.566 178.851 177.300 -0.024 0.000 1.157 542 P CA 1.560 64.639 63.100 -0.034 0.000 0.874 542 P CB 0.223 31.900 31.700 -0.038 0.000 0.790 543 E N -0.095 120.103 120.200 -0.003 0.000 2.058 543 E HA -0.180 4.216 4.350 0.076 0.000 0.194 543 E C 2.132 178.753 176.600 0.035 0.000 0.997 543 E CA 1.938 58.349 56.400 0.019 0.000 0.801 543 E CB -0.659 29.056 29.700 0.024 0.000 0.746 543 E HN 0.379 nan 8.360 nan 0.000 0.450 544 S N 0.827 116.544 115.700 0.028 0.000 2.402 544 S HA -0.096 4.419 4.470 0.076 0.000 0.229 544 S C 2.278 176.904 174.600 0.045 0.000 1.021 544 S CA 0.871 59.095 58.200 0.040 0.000 0.974 544 S CB -0.535 62.683 63.200 0.030 0.000 0.800 544 S HN 0.038 nan 8.310 nan 0.000 0.484 545 V N 2.272 122.197 119.914 0.018 0.000 2.282 545 V HA -0.168 3.998 4.120 0.076 0.000 0.249 545 V C 2.623 178.742 176.094 0.043 0.000 1.057 545 V CA 2.001 64.307 62.300 0.010 0.000 1.032 545 V CB -0.795 31.007 31.823 -0.035 0.000 0.645 545 V HN 0.495 nan 8.190 nan 0.000 0.447 546 L N -0.667 120.575 121.223 0.032 0.000 2.017 546 L HA -0.178 4.207 4.340 0.076 0.000 0.208 546 L C 2.491 179.516 176.870 0.257 0.000 1.073 546 L CA 1.494 56.406 54.840 0.121 0.000 0.745 546 L CB -0.576 41.559 42.059 0.127 0.000 0.894 546 L HN 0.226 nan 8.230 nan 0.000 0.432 547 V N 0.106 120.145 119.914 0.208 0.000 2.295 547 V HA -0.282 3.883 4.120 0.076 0.000 0.246 547 V C 2.183 178.407 176.094 0.217 0.000 1.049 547 V CA 1.883 64.316 62.300 0.223 0.000 1.024 547 V CB -0.674 31.230 31.823 0.135 0.000 0.648 547 V HN 0.494 nan 8.190 nan 0.000 0.447 548 N N -0.107 118.687 118.700 0.157 0.000 2.244 548 N HA -0.115 4.671 4.740 0.076 0.000 0.183 548 N C 1.889 177.509 175.510 0.183 0.000 1.016 548 N CA 1.741 54.881 53.050 0.150 0.000 0.866 548 N CB -0.517 38.027 38.487 0.094 0.000 0.980 548 N HN 0.479 nan 8.380 nan 0.000 0.430 549 T N 0.373 115.013 114.554 0.144 0.000 2.674 549 T HA -0.099 4.296 4.350 0.076 0.000 0.265 549 T C 1.601 176.423 174.700 0.204 0.000 1.039 549 T CA 1.086 63.247 62.100 0.103 0.000 1.150 549 T CB -0.419 68.487 68.868 0.063 0.000 0.864 549 T HN 0.201 nan 8.240 nan 0.000 0.427 550 Y N 1.778 122.268 120.300 0.317 0.000 2.200 550 Y HA -0.065 4.529 4.550 0.074 0.000 0.290 550 Y C 2.789 178.834 175.900 0.243 0.000 1.137 550 Y CA 0.551 58.828 58.100 0.294 0.000 1.163 550 Y CB -0.707 37.915 38.460 0.270 0.000 0.988 550 Y HN 0.274 nan 8.280 nan 0.000 0.518 551 Q N -1.481 118.530 119.800 0.350 0.000 2.112 551 Q HA -0.295 4.090 4.340 0.076 0.000 0.206 551 Q C 2.091 178.251 176.000 0.267 0.000 0.987 551 Q CA 2.057 58.007 55.803 0.246 0.000 0.858 551 Q CB -0.665 28.188 28.738 0.193 0.000 0.905 551 Q HN 0.697 nan 8.270 nan 0.000 0.420 552 W N 0.949 122.316 121.300 0.112 0.000 2.381 552 W HA -0.150 4.554 4.660 0.074 0.000 0.301 552 W C 1.630 178.225 176.519 0.127 0.000 1.205 552 W CA 1.173 58.566 57.345 0.080 0.000 1.285 552 W CB -0.099 29.372 29.460 0.019 0.000 1.133 552 W HN 0.028 nan 8.180 nan 0.000 0.521 553 I N 0.376 121.262 120.570 0.527 0.000 2.179 553 I HA -0.356 3.860 4.170 0.076 0.000 0.242 553 I C 2.319 178.587 176.117 0.251 0.000 1.088 553 I CA 1.604 63.169 61.300 0.442 0.000 1.357 553 I CB -0.626 37.716 38.000 0.570 0.000 1.051 553 I HN -0.010 nan 8.210 nan 0.000 0.409 554 I N 0.141 120.825 120.570 0.190 0.000 2.163 554 I HA -0.271 3.944 4.170 0.076 0.000 0.240 554 I C 2.743 178.906 176.117 0.076 0.000 1.081 554 I CA 1.324 62.681 61.300 0.095 0.000 1.353 554 I CB -0.471 37.553 38.000 0.040 0.000 1.054 554 I HN 0.135 nan 8.210 nan 0.000 0.407 555 R N 0.831 121.335 120.500 0.007 0.000 2.117 555 R HA -0.135 4.250 4.340 0.076 0.000 0.243 555 R C 0.915 177.143 176.300 -0.120 0.000 1.143 555 R CA 1.202 57.267 56.100 -0.057 0.000 0.968 555 R CB -0.309 29.931 30.300 -0.100 0.000 0.863 555 R HN 0.457 nan 8.270 nan 0.000 0.444 556 N N -0.240 118.313 118.700 -0.246 0.000 2.321 556 N HA -0.060 4.726 4.740 0.076 0.000 0.242 556 N C 0.572 176.019 175.510 -0.105 0.000 1.141 556 N CA -0.095 52.761 53.050 -0.323 0.000 0.864 556 N CB 0.172 38.164 38.487 -0.826 0.000 1.100 556 N HN 0.402 nan 8.380 nan 0.000 0.510 557 W N 2.200 123.413 121.300 -0.146 0.000 2.363 557 W HA -0.175 4.524 4.660 0.065 0.000 0.296 557 W C 1.763 178.253 176.519 -0.048 0.000 1.212 557 W CA 1.137 58.441 57.345 -0.067 0.000 1.260 557 W CB 0.253 29.692 29.460 -0.035 0.000 1.131 557 W HN 0.267 nan 8.180 nan 0.000 0.530 558 E N 0.750 120.877 120.200 -0.121 0.000 2.055 558 E HA -0.344 4.051 4.350 0.076 0.000 0.209 558 E C 2.064 178.507 176.600 -0.262 0.000 1.036 558 E CA 2.463 58.742 56.400 -0.201 0.000 0.849 558 E CB -0.734 28.912 29.700 -0.091 0.000 0.767 558 E HN 0.227 nan 8.360 nan 0.000 0.461 559 I N 0.235 120.690 120.570 -0.191 0.000 2.353 559 I HA -0.160 4.056 4.170 0.076 0.000 0.248 559 I C 2.205 178.227 176.117 -0.158 0.000 1.119 559 I CA 0.712 61.922 61.300 -0.151 0.000 1.417 559 I CB -0.058 37.882 38.000 -0.100 0.000 1.078 559 I HN 0.076 nan 8.210 nan 0.000 0.421 560 V N 1.053 120.855 119.914 -0.187 0.000 2.295 560 V HA -0.332 3.834 4.120 0.076 0.000 0.246 560 V C 2.582 178.495 176.094 -0.302 0.000 1.049 560 V CA 2.257 64.488 62.300 -0.115 0.000 1.024 560 V CB -0.870 30.987 31.823 0.057 0.000 0.648 560 V HN 0.458 nan 8.190 nan 0.000 0.447 561 K N -0.039 119.883 120.400 -0.798 0.000 2.032 561 K HA -0.212 4.153 4.320 0.076 0.000 0.209 561 K C 2.116 178.591 176.600 -0.209 0.000 1.048 561 K CA 2.022 57.853 56.287 -0.761 0.000 0.927 561 K CB -0.313 31.517 32.500 -1.116 0.000 0.712 561 K HN 0.408 nan 8.250 nan 0.000 0.441 562 I N 1.236 121.681 120.570 -0.209 0.000 2.127 562 I HA -0.336 3.879 4.170 0.076 0.000 0.241 562 I C 2.575 178.671 176.117 -0.034 0.000 1.075 562 I CA 1.356 62.598 61.300 -0.097 0.000 1.334 562 I CB -0.216 37.721 38.000 -0.105 0.000 1.040 562 I HN 0.311 nan 8.210 nan 0.000 0.405 563 Q N -0.814 118.969 119.800 -0.029 0.000 2.172 563 Q HA -0.235 4.151 4.340 0.076 0.000 0.200 563 Q C 1.909 177.904 176.000 -0.008 0.000 0.964 563 Q CA 1.411 57.202 55.803 -0.019 0.000 0.855 563 Q CB -0.494 28.244 28.738 0.000 0.000 0.918 563 Q HN 0.659 nan 8.270 nan 0.000 0.444 564 W N 1.872 123.084 121.300 -0.146 0.000 2.363 564 W HA -0.177 4.508 4.660 0.041 0.000 0.296 564 W C 2.065 178.524 176.519 -0.100 0.000 1.212 564 W CA 1.843 59.102 57.345 -0.143 0.000 1.260 564 W CB 0.040 29.413 29.460 -0.145 0.000 1.131 564 W HN -0.018 nan 8.180 nan 0.000 0.530 565 S N -0.355 115.464 115.700 0.198 0.000 2.395 565 S HA -0.210 4.305 4.470 0.076 0.000 0.225 565 S C 1.701 176.244 174.600 -0.094 0.000 1.027 565 S CA 1.599 59.842 58.200 0.072 0.000 0.965 565 S CB -0.265 63.041 63.200 0.176 0.000 0.812 565 S HN 0.670 nan 8.310 nan 0.000 0.482 566 Q N -0.232 119.519 119.800 -0.082 0.000 2.288 566 Q HA 0.263 4.648 4.340 0.076 0.000 0.256 566 Q C -0.621 175.317 176.000 -0.104 0.000 0.835 566 Q CA 0.282 56.033 55.803 -0.087 0.000 0.958 566 Q CB 0.417 29.122 28.738 -0.055 0.000 1.125 566 Q HN 0.221 nan 8.270 nan 0.000 0.513 567 D N 1.358 121.684 120.400 -0.123 0.000 2.735 567 D HA 0.218 4.904 4.640 0.076 0.000 0.291 567 D C -2.030 174.140 176.300 -0.216 0.000 1.205 567 D CA -1.956 51.964 54.000 -0.133 0.000 0.777 567 D CB 1.374 42.126 40.800 -0.080 0.000 1.234 567 D HN -0.041 nan 8.370 nan 0.000 0.520 568 P HA -0.133 nan 4.420 nan 0.000 0.218 568 P C 1.427 178.250 177.300 -0.794 0.000 1.149 568 P CA 0.982 63.679 63.100 -0.671 0.000 0.817 568 P CB 0.271 31.518 31.700 -0.755 0.000 0.785 569 T N 0.133 114.459 114.554 -0.380 0.000 2.699 569 T HA -0.130 4.266 4.350 0.076 0.000 0.268 569 T C 1.845 176.504 174.700 -0.068 0.000 1.036 569 T CA 1.515 63.532 62.100 -0.139 0.000 1.147 569 T CB -0.493 68.354 68.868 -0.035 0.000 0.862 569 T HN 0.019 nan 8.240 nan 0.000 0.446 570 M N 0.246 119.803 119.600 -0.073 0.000 2.419 570 M HA 0.165 4.690 4.480 0.076 0.000 0.264 570 M C 2.176 178.504 176.300 0.046 0.000 1.082 570 M CA 0.677 55.978 55.300 0.002 0.000 1.119 570 M CB -1.139 31.461 32.600 0.000 0.000 1.398 570 M HN 0.221 nan 8.290 nan 0.000 0.453 571 L N -0.094 121.123 121.223 -0.010 0.000 2.027 571 L HA -0.144 4.242 4.340 0.076 0.000 0.206 571 L C 2.109 179.174 176.870 0.326 0.000 1.074 571 L CA 1.940 56.865 54.840 0.141 0.000 0.745 571 L CB -1.038 41.062 42.059 0.068 0.000 0.898 571 L HN 0.137 nan 8.230 nan 0.000 0.433 572 Y N -0.132 120.283 120.300 0.192 0.000 2.274 572 Y HA -0.119 4.473 4.550 0.070 0.000 0.290 572 Y C 2.084 178.089 175.900 0.175 0.000 1.145 572 Y CA 0.913 59.090 58.100 0.128 0.000 1.203 572 Y CB -1.188 37.316 38.460 0.073 0.000 0.984 572 Y HN 0.352 nan 8.280 nan 0.000 0.533 573 N N 0.515 119.391 118.700 0.294 0.000 2.370 573 N HA -0.007 4.779 4.740 0.076 0.000 0.198 573 N C -0.044 175.573 175.510 0.178 0.000 1.156 573 N CA 0.209 53.381 53.050 0.204 0.000 0.839 573 N CB -0.096 38.471 38.487 0.134 0.000 0.989 573 N HN 0.273 nan 8.380 nan 0.000 0.468 574 K N 0.759 121.303 120.400 0.240 0.000 2.382 574 K HA 0.010 4.375 4.320 0.076 0.000 0.275 574 K C 1.572 178.164 176.600 -0.014 0.000 1.009 574 K CA -0.151 56.187 56.287 0.085 0.000 0.970 574 K CB 0.718 33.229 32.500 0.018 0.000 0.934 574 K HN 0.107 nan 8.250 nan 0.000 0.479 575 M N 0.726 120.278 119.600 -0.081 0.000 2.279 575 M HA -0.107 4.419 4.480 0.076 0.000 0.264 575 M C 0.897 177.052 176.300 -0.241 0.000 1.062 575 M CA 1.624 56.861 55.300 -0.105 0.000 1.099 575 M CB -0.185 32.366 32.600 -0.081 0.000 1.394 575 M HN 0.460 nan 8.290 nan 0.000 0.426 576 E N 0.565 120.469 120.200 -0.494 0.000 2.331 576 E HA -0.106 4.290 4.350 0.076 0.000 0.199 576 E C 1.039 177.166 176.600 -0.788 0.000 1.008 576 E CA 1.242 57.134 56.400 -0.847 0.000 0.843 576 E CB -0.421 28.308 29.700 -1.619 0.000 0.761 576 E HN 0.670 nan 8.360 nan 0.000 0.507 577 F N 0.110 119.899 119.950 -0.269 0.000 2.727 577 F HA 0.195 4.768 4.527 0.078 0.000 0.302 577 F C 1.571 177.323 175.800 -0.080 0.000 1.097 577 F CA 0.010 57.901 58.000 -0.181 0.000 1.330 577 F CB 0.060 38.973 39.000 -0.145 0.000 1.084 577 F HN -0.011 nan 8.300 nan 0.000 0.578 578 E N 0.728 120.950 120.200 0.036 0.000 2.072 578 E HA -0.136 4.260 4.350 0.076 0.000 0.191 578 E C -0.545 176.076 176.600 0.037 0.000 0.985 578 E CA 1.080 57.504 56.400 0.040 0.000 0.801 578 E CB -1.063 28.638 29.700 0.002 0.000 0.750 578 E HN 0.264 nan 8.360 nan 0.000 0.452 579 P HA -0.174 nan 4.420 nan 0.000 0.216 579 P C 1.025 178.344 177.300 0.033 0.000 1.150 579 P CA 0.984 64.086 63.100 0.003 0.000 0.837 579 P CB -0.038 31.647 31.700 -0.024 0.000 0.786 580 F N 0.407 120.310 119.950 -0.079 0.000 2.102 580 F HA -0.207 4.367 4.527 0.078 0.000 0.298 580 F C 2.300 178.031 175.800 -0.115 0.000 1.105 580 F CA 1.358 59.290 58.000 -0.114 0.000 1.239 580 F CB -0.350 38.559 39.000 -0.151 0.000 0.991 580 F HN -0.192 nan 8.300 nan 0.000 0.474 581 Q N 0.283 120.228 119.800 0.242 0.000 2.181 581 Q HA -0.190 4.195 4.340 0.076 0.000 0.205 581 Q C 2.532 178.555 176.000 0.038 0.000 0.980 581 Q CA 1.710 57.597 55.803 0.140 0.000 0.862 581 Q CB -0.792 28.008 28.738 0.103 0.000 0.905 581 Q HN 0.577 nan 8.270 nan 0.000 0.429 582 S N -0.010 115.695 115.700 0.009 0.000 2.419 582 S HA -0.081 4.434 4.470 0.076 0.000 0.233 582 S C 1.897 176.466 174.600 -0.052 0.000 1.016 582 S CA 0.733 58.920 58.200 -0.021 0.000 0.974 582 S CB -0.363 62.824 63.200 -0.022 0.000 0.786 582 S HN 0.352 nan 8.310 nan 0.000 0.492 583 L N 1.395 122.553 121.223 -0.108 0.000 2.554 583 L HA 0.233 4.618 4.340 0.076 0.000 0.226 583 L C 0.037 176.842 176.870 -0.108 0.000 1.137 583 L CA -0.084 54.666 54.840 -0.150 0.000 0.863 583 L CB -0.082 41.805 42.059 -0.286 0.000 0.985 583 L HN 0.199 nan 8.230 nan 0.000 0.451 584 V N 1.051 120.935 119.914 -0.051 0.000 2.432 584 V HA 0.214 4.380 4.120 0.076 0.000 0.275 584 V C -2.044 174.052 176.094 0.003 0.000 1.043 584 V CA -1.721 60.613 62.300 0.057 0.000 0.925 584 V CB 0.789 32.722 31.823 0.184 0.000 0.985 584 V HN -0.016 nan 8.190 nan 0.000 0.466 585 P HA 0.126 nan 4.420 nan 0.000 0.264 585 P C 0.913 178.155 177.300 -0.097 0.000 1.183 585 P CA 0.375 63.439 63.100 -0.060 0.000 0.763 585 P CB 0.461 32.118 31.700 -0.072 0.000 0.807 586 K N 3.135 123.493 120.400 -0.070 0.000 2.113 586 K HA -0.212 4.154 4.320 0.076 0.000 0.208 586 K C 2.054 178.595 176.600 -0.098 0.000 1.047 586 K CA 2.354 58.600 56.287 -0.068 0.000 0.928 586 K CB -1.689 30.783 32.500 -0.046 0.000 0.716 586 K HN 0.575 nan 8.250 nan 0.000 0.446 587 A N 0.871 123.624 122.820 -0.111 0.000 2.014 587 A HA -0.029 4.337 4.320 0.076 0.000 0.218 587 A C 2.391 179.857 177.584 -0.197 0.000 1.163 587 A CA 2.261 54.225 52.037 -0.121 0.000 0.652 587 A CB -0.425 18.519 19.000 -0.093 0.000 0.808 587 A HN 0.748 nan 8.150 nan 0.000 0.449 588 T N -4.441 109.915 114.554 -0.330 0.000 3.010 588 T HA 0.209 4.604 4.350 0.076 0.000 0.257 588 T C 1.609 175.887 174.700 -0.704 0.000 1.020 588 T CA 0.073 61.805 62.100 -0.614 0.000 0.938 588 T CB -0.039 68.215 68.868 -1.024 0.000 1.049 588 T HN 0.388 nan 8.240 nan 0.000 0.522 589 R N 1.529 121.799 120.500 -0.383 0.000 2.112 589 R HA -0.106 4.280 4.340 0.076 0.000 0.242 589 R C 2.568 178.811 176.300 -0.095 0.000 1.137 589 R CA 2.080 58.075 56.100 -0.174 0.000 0.944 589 R CB -0.537 29.725 30.300 -0.064 0.000 0.857 589 R HN 0.345 nan 8.270 nan 0.000 0.435 590 S N -0.172 115.471 115.700 -0.096 0.000 2.387 590 S HA -0.041 4.474 4.470 0.076 0.000 0.226 590 S C 1.797 176.396 174.600 -0.002 0.000 1.026 590 S CA 0.915 59.097 58.200 -0.030 0.000 0.972 590 S CB -0.032 63.154 63.200 -0.022 0.000 0.814 590 S HN 0.302 nan 8.310 nan 0.000 0.477 591 R N -0.155 120.316 120.500 -0.047 0.000 2.092 591 R HA -0.017 4.368 4.340 0.076 0.000 0.231 591 R C 1.983 178.362 176.300 0.131 0.000 1.119 591 R CA 1.156 57.288 56.100 0.052 0.000 0.970 591 R CB -0.347 29.981 30.300 0.045 0.000 0.864 591 R HN 0.361 nan 8.270 nan 0.000 0.440 592 Y N 0.497 120.681 120.300 -0.193 0.000 2.165 592 Y HA -0.213 4.384 4.550 0.077 0.000 0.286 592 Y C 2.734 178.641 175.900 0.011 0.000 1.155 592 Y CA 1.050 59.046 58.100 -0.173 0.000 1.164 592 Y CB -1.085 37.291 38.460 -0.141 0.000 0.978 592 Y HN 0.054 nan 8.280 nan 0.000 0.513 593 S N -0.171 115.630 115.700 0.169 0.000 2.368 593 S HA -0.123 4.392 4.470 0.076 0.000 0.225 593 S C 2.460 177.061 174.600 0.002 0.000 1.030 593 S CA 1.358 59.580 58.200 0.037 0.000 0.999 593 S CB -0.860 62.341 63.200 0.001 0.000 0.844 593 S HN 0.537 nan 8.310 nan 0.000 0.459 594 G N 0.234 109.078 108.800 0.074 0.000 2.442 594 G HA2 -0.182 3.824 3.960 0.076 0.000 0.219 594 G HA3 -0.182 3.824 3.960 0.076 0.000 0.219 594 G C 1.254 176.228 174.900 0.123 0.000 1.141 594 G CA 0.927 46.077 45.100 0.083 0.000 0.763 594 G HN 0.560 nan 8.290 nan 0.000 0.554 595 F N 1.257 121.234 119.950 0.046 0.000 2.051 595 F HA -0.056 4.523 4.527 0.087 0.000 0.296 595 F C 2.728 178.471 175.800 -0.095 0.000 1.122 595 F CA 1.382 59.412 58.000 0.050 0.000 1.201 595 F CB -0.553 38.584 39.000 0.229 0.000 0.978 595 F HN 0.001 nan 8.300 nan 0.000 0.472 596 V N 1.070 120.862 119.914 -0.203 0.000 2.343 596 V HA -0.300 3.865 4.120 0.076 0.000 0.247 596 V C 2.552 178.228 176.094 -0.696 0.000 1.051 596 V CA 2.261 64.215 62.300 -0.578 0.000 1.036 596 V CB -0.670 30.841 31.823 -0.520 0.000 0.654 596 V HN 0.287 nan 8.190 nan 0.000 0.451 597 R N -0.442 119.806 120.500 -0.420 0.000 2.096 597 R HA -0.137 4.248 4.340 0.076 0.000 0.235 597 R C 2.375 178.610 176.300 -0.107 0.000 1.127 597 R CA 1.898 57.843 56.100 -0.257 0.000 0.968 597 R CB -0.665 29.532 30.300 -0.171 0.000 0.861 597 R HN 0.512 nan 8.270 nan 0.000 0.440 598 T N 1.615 116.091 114.554 -0.129 0.000 2.777 598 T HA -0.069 4.327 4.350 0.076 0.000 0.266 598 T C 1.891 176.525 174.700 -0.109 0.000 1.040 598 T CA 0.989 63.038 62.100 -0.085 0.000 1.141 598 T CB -0.130 68.701 68.868 -0.062 0.000 0.868 598 T HN 0.126 nan 8.240 nan 0.000 0.444 599 L N -0.080 120.987 121.223 -0.259 0.000 2.046 599 L HA -0.067 4.319 4.340 0.076 0.000 0.208 599 L C 2.433 179.367 176.870 0.107 0.000 1.077 599 L CA 1.223 55.946 54.840 -0.194 0.000 0.747 599 L CB -0.693 41.123 42.059 -0.405 0.000 0.896 599 L HN 0.184 nan 8.230 nan 0.000 0.432 600 F N 0.372 120.340 119.950 0.030 0.000 2.171 600 F HA -0.242 4.325 4.527 0.066 0.000 0.300 600 F C 2.763 178.585 175.800 0.036 0.000 1.090 600 F CA 1.344 59.455 58.000 0.184 0.000 1.293 600 F CB -0.980 38.179 39.000 0.264 0.000 1.013 600 F HN 0.140 nan 8.300 nan 0.000 0.486 601 Q N 0.416 120.309 119.800 0.155 0.000 2.172 601 Q HA -0.150 4.235 4.340 0.076 0.000 0.200 601 Q C 2.061 178.090 176.000 0.049 0.000 0.964 601 Q CA 1.352 57.177 55.803 0.036 0.000 0.855 601 Q CB -0.330 28.417 28.738 0.015 0.000 0.918 601 Q HN 0.469 nan 8.270 nan 0.000 0.444 602 Q N -0.649 119.190 119.800 0.066 0.000 2.096 602 Q HA -0.188 4.197 4.340 0.076 0.000 0.204 602 Q C 2.033 178.095 176.000 0.104 0.000 0.982 602 Q CA 1.715 57.554 55.803 0.060 0.000 0.850 602 Q CB -0.218 28.544 28.738 0.039 0.000 0.901 602 Q HN 0.470 nan 8.270 nan 0.000 0.422 603 M N 0.279 119.987 119.600 0.180 0.000 2.132 603 M HA -0.182 4.343 4.480 0.076 0.000 0.263 603 M C 1.915 178.367 176.300 0.253 0.000 1.065 603 M CA 1.503 56.950 55.300 0.245 0.000 1.122 603 M CB 0.087 32.913 32.600 0.377 0.000 1.365 603 M HN 0.044 nan 8.290 nan 0.000 0.411 604 R N 0.002 120.610 120.500 0.179 0.000 2.096 604 R HA -0.135 4.250 4.340 0.076 0.000 0.235 604 R C 1.469 177.812 176.300 0.072 0.000 1.127 604 R CA 1.569 57.723 56.100 0.090 0.000 0.968 604 R CB -0.363 29.875 30.300 -0.103 0.000 0.861 604 R HN 0.427 nan 8.270 nan 0.000 0.440 605 D N -0.239 120.194 120.400 0.054 0.000 2.249 605 D HA -0.016 4.669 4.640 0.076 0.000 0.205 605 D C 0.107 176.435 176.300 0.046 0.000 0.962 605 D CA 0.713 54.734 54.000 0.036 0.000 0.860 605 D CB 0.349 41.161 40.800 0.020 0.000 0.955 605 D HN -0.074 nan 8.370 nan 0.000 0.505 606 V N 2.694 122.648 119.914 0.067 0.000 2.288 606 V HA 0.177 4.343 4.120 0.076 0.000 0.266 606 V C 0.456 176.600 176.094 0.083 0.000 1.048 606 V CA -0.518 61.819 62.300 0.063 0.000 0.842 606 V CB 0.776 32.634 31.823 0.059 0.000 1.064 606 V HN 0.014 nan 8.190 nan 0.000 0.472 607 L N 3.796 125.061 121.223 0.070 0.000 2.461 607 L HA 0.394 4.780 4.340 0.076 0.000 0.272 607 L C 1.450 178.371 176.870 0.085 0.000 1.197 607 L CA 0.878 55.766 54.840 0.080 0.000 0.836 607 L CB 0.399 42.492 42.059 0.056 0.000 1.105 607 L HN 0.882 nan 8.230 nan 0.000 0.477 608 G N 1.223 110.085 108.800 0.104 0.000 2.176 608 G HA2 -0.278 3.728 3.960 0.076 0.000 0.252 608 G HA3 -0.278 3.728 3.960 0.076 0.000 0.252 608 G C 0.454 175.424 174.900 0.118 0.000 1.024 608 G CA 0.467 45.628 45.100 0.101 0.000 0.755 608 G HN 0.820 nan 8.290 nan 0.000 0.507 609 T N -2.708 111.936 114.554 0.150 0.000 3.331 609 T HA 0.528 4.924 4.350 0.076 0.000 0.282 609 T C 0.363 175.156 174.700 0.156 0.000 1.010 609 T CA -0.486 61.692 62.100 0.130 0.000 0.928 609 T CB 0.025 68.951 68.868 0.097 0.000 1.154 609 T HN 0.600 nan 8.240 nan 0.000 0.516 610 F N 2.983 122.962 119.950 0.049 0.000 2.538 610 F HA 0.397 4.951 4.527 0.045 0.000 0.371 610 F C 0.179 175.967 175.800 -0.020 0.000 1.087 610 F CA -0.091 57.920 58.000 0.019 0.000 1.250 610 F CB 0.525 39.536 39.000 0.017 0.000 1.110 610 F HN 0.179 nan 8.300 nan 0.000 0.570 611 D N 4.882 125.000 120.400 -0.470 0.000 2.421 611 D HA 0.150 4.835 4.640 0.076 0.000 0.254 611 D C 0.614 176.592 176.300 -0.535 0.000 1.238 611 D CA -0.175 53.634 54.000 -0.318 0.000 0.919 611 D CB 1.614 42.299 40.800 -0.191 0.000 1.152 611 D HN 0.610 nan 8.370 nan 0.000 0.552 612 T N 1.767 116.105 114.554 -0.361 0.000 2.708 612 T HA -0.090 4.306 4.350 0.076 0.000 0.266 612 T C 2.016 176.427 174.700 -0.481 0.000 1.037 612 T CA 1.047 62.924 62.100 -0.372 0.000 1.146 612 T CB 0.172 68.920 68.868 -0.200 0.000 0.865 612 T HN 0.293 nan 8.240 nan 0.000 0.435 613 V N 1.389 121.058 119.914 -0.409 0.000 2.407 613 V HA -0.169 3.997 4.120 0.076 0.000 0.248 613 V C 2.614 178.576 176.094 -0.220 0.000 1.055 613 V CA 1.669 63.769 62.300 -0.334 0.000 1.049 613 V CB -0.690 30.898 31.823 -0.392 0.000 0.662 613 V HN 0.352 nan 8.190 nan 0.000 0.455 614 Q N 0.200 119.865 119.800 -0.225 0.000 2.084 614 Q HA -0.145 4.241 4.340 0.076 0.000 0.202 614 Q C 1.946 177.893 176.000 -0.088 0.000 0.978 614 Q CA 1.912 57.622 55.803 -0.155 0.000 0.844 614 Q CB -0.391 28.278 28.738 -0.115 0.000 0.898 614 Q HN 0.655 nan 8.270 nan 0.000 0.426 615 I N -0.381 120.033 120.570 -0.261 0.000 2.142 615 I HA -0.282 3.933 4.170 0.076 0.000 0.240 615 I C 2.065 178.153 176.117 -0.049 0.000 1.078 615 I CA 1.132 62.227 61.300 -0.342 0.000 1.343 615 I CB -0.293 37.202 38.000 -0.842 0.000 1.046 615 I HN 0.232 nan 8.210 nan 0.000 0.405 616 I N 0.518 121.031 120.570 -0.096 0.000 2.163 616 I HA -0.341 3.874 4.170 0.076 0.000 0.243 616 I C 2.674 178.951 176.117 0.268 0.000 1.085 616 I CA 1.440 62.800 61.300 0.100 0.000 1.347 616 I CB -0.481 37.496 38.000 -0.037 0.000 1.044 616 I HN 0.225 nan 8.210 nan 0.000 0.408 617 K N 1.346 121.730 120.400 -0.026 0.000 2.020 617 K HA -0.195 4.171 4.320 0.076 0.000 0.212 617 K C 2.059 178.714 176.600 0.092 0.000 1.050 617 K CA 1.710 57.732 56.287 -0.442 0.000 0.929 617 K CB -0.122 31.745 32.500 -1.056 0.000 0.714 617 K HN 0.307 nan 8.250 nan 0.000 0.443 618 L N 0.909 122.225 121.223 0.154 0.000 2.446 618 L HA -0.061 4.324 4.340 0.076 0.000 0.219 618 L C 2.299 179.346 176.870 0.295 0.000 1.116 618 L CA -0.239 54.750 54.840 0.248 0.000 0.844 618 L CB -0.220 41.874 42.059 0.058 0.000 0.970 618 L HN 0.192 nan 8.230 nan 0.000 0.457 619 L N 1.727 123.162 121.223 0.354 0.000 2.013 619 L HA -0.129 4.256 4.340 0.076 0.000 0.212 619 L C -0.510 176.182 176.870 -0.297 0.000 1.073 619 L CA 2.318 57.306 54.840 0.246 0.000 0.753 619 L CB -1.434 40.760 42.059 0.225 0.000 0.890 619 L HN 0.093 nan 8.230 nan 0.000 0.432 620 P HA -0.121 nan 4.420 nan 0.000 0.222 620 P C 1.396 178.183 177.300 -0.855 0.000 1.147 620 P CA 1.314 63.728 63.100 -1.143 0.000 0.790 620 P CB -0.155 30.318 31.700 -2.046 0.000 0.780 621 F N -0.142 119.557 119.950 -0.418 0.000 2.451 621 F HA -0.025 4.547 4.527 0.075 0.000 0.299 621 F C 2.269 177.950 175.800 -0.199 0.000 1.101 621 F CA 0.884 58.796 58.000 -0.146 0.000 1.436 621 F CB -1.155 37.805 39.000 -0.067 0.000 1.074 621 F HN -0.087 nan 8.300 nan 0.000 0.553 622 A N -0.226 122.477 122.820 -0.195 0.000 2.167 622 A HA 0.214 4.579 4.320 0.076 0.000 0.214 622 A C 2.290 179.688 177.584 -0.310 0.000 1.151 622 A CA 1.002 52.801 52.037 -0.396 0.000 0.735 622 A CB -0.857 17.692 19.000 -0.751 0.000 0.802 622 A HN 0.253 nan 8.150 nan 0.000 0.467 623 A N -0.074 122.623 122.820 -0.206 0.000 2.014 623 A HA 0.483 4.849 4.320 0.076 0.000 0.218 623 A C 1.515 179.107 177.584 0.014 0.000 1.163 623 A CA 0.857 52.860 52.037 -0.057 0.000 0.652 623 A CB -0.693 18.294 19.000 -0.022 0.000 0.808 623 A HN 0.906 nan 8.150 nan 0.000 0.449 624 A N 0.531 123.353 122.820 0.003 0.000 2.386 624 A HA 0.512 4.878 4.320 0.076 0.000 0.248 624 A C -2.437 175.158 177.584 0.018 0.000 1.082 624 A CA -1.309 50.742 52.037 0.023 0.000 0.789 624 A CB -0.442 18.575 19.000 0.028 0.000 1.025 624 A HN 0.208 nan 8.150 nan 0.000 0.490 625 P HA 0.148 nan 4.420 nan 0.000 0.263 625 P C -2.476 174.835 177.300 0.018 0.000 1.195 625 P CA -0.562 62.554 63.100 0.026 0.000 0.762 625 P CB -0.037 31.677 31.700 0.023 0.000 0.799 626 P HA 0.167 nan 4.420 nan 0.000 0.278 626 P C -0.611 176.707 177.300 0.030 0.000 1.238 626 P CA -0.004 63.109 63.100 0.022 0.000 0.794 626 P CB 1.199 32.910 31.700 0.019 0.000 0.955 627 E N 1.889 122.113 120.200 0.040 0.000 2.248 627 E HA 0.173 4.568 4.350 0.076 0.000 0.267 627 E C -0.671 175.971 176.600 0.071 0.000 0.877 627 E CA -0.696 55.730 56.400 0.043 0.000 0.759 627 E CB 1.210 30.927 29.700 0.029 0.000 1.182 627 E HN 0.293 nan 8.360 nan 0.000 0.418 628 Q N 1.275 121.112 119.800 0.063 0.000 2.354 628 Q HA 0.335 4.720 4.340 0.076 0.000 0.244 628 Q C -0.425 175.625 176.000 0.083 0.000 0.969 628 Q CA -0.028 55.820 55.803 0.074 0.000 0.885 628 Q CB 1.626 30.395 28.738 0.051 0.000 1.241 628 Q HN 0.686 nan 8.270 nan 0.000 0.461 629 S N -1.414 114.343 115.700 0.095 0.000 2.636 629 S HA 0.687 5.203 4.470 0.076 0.000 0.268 629 S C 0.231 174.855 174.600 0.040 0.000 1.159 629 S CA -0.326 57.915 58.200 0.068 0.000 0.815 629 S CB 1.150 64.408 63.200 0.097 0.000 1.130 629 S HN 0.627 nan 8.310 nan 0.000 0.471 630 R N -0.496 120.001 120.500 -0.004 0.000 2.280 630 R HA 0.470 4.855 4.340 0.076 0.000 0.195 630 R C 0.879 177.123 176.300 -0.093 0.000 0.935 630 R CA 0.542 56.630 56.100 -0.020 0.000 1.033 630 R CB -0.606 29.684 30.300 -0.017 0.000 0.964 630 R HN 0.651 nan 8.270 nan 0.000 0.489 631 M N 1.772 121.237 119.600 -0.224 0.000 2.255 631 M HA 0.310 4.835 4.480 0.076 0.000 0.336 631 M C -0.432 175.436 176.300 -0.720 0.000 1.135 631 M CA -0.546 54.468 55.300 -0.476 0.000 1.145 631 M CB 1.498 33.705 32.600 -0.655 0.000 1.473 631 M HN 0.171 nan 8.290 nan 0.000 0.462 632 Q N 2.083 121.494 119.800 -0.648 0.000 2.278 632 Q HA 0.474 4.860 4.340 0.076 0.000 0.257 632 Q C -1.372 174.069 176.000 -0.932 0.000 0.928 632 Q CA -0.052 55.374 55.803 -0.628 0.000 0.932 632 Q CB 0.895 29.484 28.738 -0.249 0.000 1.221 632 Q HN 0.381 nan 8.270 nan 0.000 0.434 633 F N 0.588 120.054 119.950 -0.806 0.000 2.411 633 F HA 0.171 4.742 4.527 0.074 0.000 0.352 633 F C 1.425 177.039 175.800 -0.310 0.000 1.123 633 F CA -0.691 56.964 58.000 -0.575 0.000 1.044 633 F CB 1.404 39.955 39.000 -0.748 0.000 1.135 633 F HN 0.483 nan 8.300 nan 0.000 0.461 634 S N 0.128 115.800 115.700 -0.046 0.000 2.501 634 S HA 0.145 4.660 4.470 0.076 0.000 0.220 634 S C 0.442 175.013 174.600 -0.048 0.000 0.997 634 S CA 0.418 58.600 58.200 -0.029 0.000 0.919 634 S CB -0.249 62.929 63.200 -0.037 0.000 0.778 634 S HN 0.585 nan 8.310 nan 0.000 0.523 635 S N 0.286 115.936 115.700 -0.084 0.000 2.550 635 S HA 0.723 5.239 4.470 0.076 0.000 0.270 635 S C -1.370 173.037 174.600 -0.322 0.000 1.145 635 S CA -1.095 57.014 58.200 -0.152 0.000 0.852 635 S CB 1.205 64.361 63.200 -0.073 0.000 1.119 635 S HN 0.276 nan 8.310 nan 0.000 0.465 636 L N 1.988 122.946 121.223 -0.441 0.000 2.349 636 L HA 0.519 4.905 4.340 0.076 0.000 0.278 636 L C -0.247 176.519 176.870 -0.174 0.000 0.996 636 L CA -0.682 53.683 54.840 -0.793 0.000 0.825 636 L CB 2.209 43.334 42.059 -1.556 0.000 1.243 636 L HN 0.724 nan 8.230 nan 0.000 0.412 637 T N 2.901 117.522 114.554 0.113 0.000 2.869 637 T HA 0.432 4.827 4.350 0.076 0.000 0.295 637 T C 0.011 174.900 174.700 0.316 0.000 0.987 637 T CA -0.374 61.859 62.100 0.221 0.000 1.109 637 T CB 1.338 70.329 68.868 0.206 0.000 0.932 637 T HN 0.411 nan 8.240 nan 0.000 0.518 638 V N 0.985 121.013 119.914 0.188 0.000 2.735 638 V HA 0.616 4.781 4.120 0.076 0.000 0.310 638 V C -0.497 175.605 176.094 0.013 0.000 1.061 638 V CA -1.331 61.008 62.300 0.065 0.000 0.913 638 V CB 2.022 33.812 31.823 -0.055 0.000 1.005 638 V HN 0.614 nan 8.190 nan 0.000 0.428 639 N N 2.677 121.359 118.700 -0.031 0.000 2.482 639 N HA 0.510 5.295 4.740 0.076 0.000 0.242 639 N C 0.226 175.711 175.510 -0.041 0.000 1.100 639 N CA -0.027 53.007 53.050 -0.026 0.000 0.946 639 N CB 1.390 39.860 38.487 -0.029 0.000 1.227 639 N HN 0.672 nan 8.380 nan 0.000 0.508 640 V N 1.354 121.256 119.914 -0.021 0.000 3.949 640 V HA 0.255 4.421 4.120 0.076 0.000 0.195 640 V C 1.365 177.455 176.094 -0.006 0.000 1.114 640 V CA 0.335 62.624 62.300 -0.020 0.000 1.384 640 V CB -0.541 31.277 31.823 -0.008 0.000 1.685 640 V HN 0.508 nan 8.190 nan 0.000 0.492 641 R N 1.335 121.838 120.500 0.005 0.000 2.605 641 R HA 0.427 4.812 4.340 0.076 0.000 0.271 641 R C 1.410 177.713 176.300 0.005 0.000 1.418 641 R CA 0.689 56.793 56.100 0.007 0.000 1.102 641 R CB -1.662 28.646 30.300 0.013 0.000 1.131 641 R HN 1.433 nan 8.270 nan 0.000 0.554 642 G N -0.411 108.389 108.800 0.000 0.000 2.271 642 G HA2 -0.281 3.724 3.960 0.076 0.000 0.283 642 G HA3 -0.281 3.724 3.960 0.076 0.000 0.283 642 G C 0.527 175.427 174.900 -0.000 0.000 1.002 642 G CA 1.390 46.489 45.100 -0.001 0.000 0.701 642 G HN 1.329 nan 8.290 nan 0.000 0.528 643 S N -2.620 113.082 115.700 0.003 0.000 2.636 643 S HA 0.625 5.141 4.470 0.076 0.000 0.268 643 S C 0.185 174.792 174.600 0.013 0.000 1.159 643 S CA 0.171 58.376 58.200 0.007 0.000 0.815 643 S CB 0.861 64.066 63.200 0.009 0.000 1.130 643 S HN 1.368 nan 8.310 nan 0.000 0.471 644 G N 1.608 110.419 108.800 0.019 0.000 2.356 644 G HA2 0.505 4.510 3.960 0.076 0.000 0.273 644 G HA3 0.505 4.510 3.960 0.076 0.000 0.273 644 G C -0.837 174.086 174.900 0.037 0.000 1.213 644 G CA -0.011 45.108 45.100 0.031 0.000 0.955 644 G HN 0.538 nan 8.290 nan 0.000 0.454 645 L N 2.627 123.879 121.223 0.048 0.000 2.334 645 L HA 0.594 4.980 4.340 0.076 0.000 0.273 645 L C 0.332 177.248 176.870 0.077 0.000 1.013 645 L CA -0.948 53.926 54.840 0.057 0.000 0.816 645 L CB 2.113 44.208 42.059 0.060 0.000 1.278 645 L HN 0.434 nan 8.230 nan 0.000 0.431 646 R N 2.934 123.475 120.500 0.067 0.000 2.437 646 R HA 0.565 4.951 4.340 0.076 0.000 0.310 646 R C -0.981 175.357 176.300 0.063 0.000 0.955 646 R CA -0.712 55.421 56.100 0.055 0.000 0.851 646 R CB 2.115 32.428 30.300 0.022 0.000 1.161 646 R HN 0.498 nan 8.270 nan 0.000 0.446 647 I N 4.395 125.007 120.570 0.071 0.000 2.352 647 I HA 0.134 4.349 4.170 0.076 0.000 0.290 647 I C 0.302 176.397 176.117 -0.036 0.000 1.036 647 I CA -0.458 60.886 61.300 0.074 0.000 1.336 647 I CB 0.831 38.936 38.000 0.175 0.000 1.407 647 I HN 0.355 nan 8.210 nan 0.000 0.497 648 L N 6.804 128.020 121.223 -0.012 0.000 2.410 648 L HA 0.072 4.457 4.340 0.076 0.000 0.273 648 L C 1.304 178.129 176.870 -0.075 0.000 1.152 648 L CA -0.170 54.648 54.840 -0.037 0.000 0.855 648 L CB 1.140 43.198 42.059 -0.002 0.000 1.129 648 L HN 0.513 nan 8.230 nan 0.000 0.463 649 V N 2.330 122.195 119.914 -0.081 0.000 2.407 649 V HA -0.165 4.001 4.120 0.076 0.000 0.248 649 V C 1.271 177.330 176.094 -0.059 0.000 1.055 649 V CA 1.423 63.675 62.300 -0.080 0.000 1.049 649 V CB -0.567 31.256 31.823 -0.000 0.000 0.662 649 V HN 0.718 nan 8.190 nan 0.000 0.455 650 R N -0.246 120.235 120.500 -0.030 0.000 2.229 650 R HA 0.505 4.891 4.340 0.076 0.000 0.332 650 R C 0.452 176.751 176.300 -0.001 0.000 0.989 650 R CA 0.713 56.803 56.100 -0.017 0.000 0.842 650 R CB 0.672 30.967 30.300 -0.007 0.000 1.119 650 R HN 0.427 nan 8.270 nan 0.000 0.456 651 G N 2.959 111.765 108.800 0.010 0.000 2.642 651 G HA2 -0.294 3.712 3.960 0.076 0.000 0.231 651 G HA3 -0.294 3.712 3.960 0.076 0.000 0.231 651 G C -0.935 174.019 174.900 0.090 0.000 1.338 651 G CA -0.491 44.640 45.100 0.051 0.000 0.883 651 G HN 0.647 nan 8.290 nan 0.000 0.570 652 N N 0.469 119.236 118.700 0.113 0.000 2.493 652 N HA 0.718 5.503 4.740 0.076 0.000 0.275 652 N C 0.437 176.014 175.510 0.113 0.000 1.186 652 N CA 0.415 53.556 53.050 0.153 0.000 0.978 652 N CB 1.465 40.020 38.487 0.114 0.000 1.184 652 N HN 1.313 nan 8.380 nan 0.000 0.487 653 S N -1.170 114.612 115.700 0.137 0.000 2.638 653 S HA 0.520 5.036 4.470 0.076 0.000 0.274 653 S C -2.384 172.272 174.600 0.094 0.000 1.157 653 S CA -1.070 57.190 58.200 0.101 0.000 0.826 653 S CB 2.069 65.332 63.200 0.104 0.000 1.139 653 S HN 0.109 nan 8.310 nan 0.000 0.474 654 P HA -0.080 nan 4.420 nan 0.000 0.216 654 P C 1.480 178.825 177.300 0.074 0.000 1.150 654 P CA 0.910 64.043 63.100 0.056 0.000 0.843 654 P CB -0.066 31.662 31.700 0.046 0.000 0.787 655 V N -2.126 117.857 119.914 0.115 0.000 2.379 655 V HA -0.105 4.060 4.120 0.076 0.000 0.245 655 V C 1.124 177.330 176.094 0.186 0.000 1.044 655 V CA 1.217 63.609 62.300 0.154 0.000 1.036 655 V CB -0.656 31.285 31.823 0.197 0.000 0.664 655 V HN 0.022 nan 8.190 nan 0.000 0.453 656 F N 1.690 121.655 119.950 0.024 0.000 2.500 656 F HA 0.579 5.152 4.527 0.077 0.000 0.349 656 F C -0.452 175.335 175.800 -0.021 0.000 1.127 656 F CA -0.882 57.096 58.000 -0.038 0.000 0.998 656 F CB 0.917 39.877 39.000 -0.068 0.000 1.237 656 F HN 0.034 nan 8.300 nan 0.000 0.439 657 N N 5.777 124.347 118.700 -0.216 0.000 2.576 657 N HA 0.151 4.936 4.740 0.076 0.000 0.269 657 N C -2.154 173.259 175.510 -0.162 0.000 1.058 657 N CA -0.362 52.636 53.050 -0.086 0.000 0.860 657 N CB 0.576 39.023 38.487 -0.066 0.000 1.249 657 N HN 0.549 nan 8.380 nan 0.000 0.525 658 Y N 3.300 123.497 120.300 -0.172 0.000 2.326 658 Y HA 0.491 5.089 4.550 0.080 0.000 0.337 658 Y C -0.468 175.381 175.900 -0.084 0.000 1.023 658 Y CA -0.809 57.194 58.100 -0.160 0.000 1.143 658 Y CB 0.783 39.194 38.460 -0.082 0.000 1.183 658 Y HN 0.459 nan 8.280 nan 0.000 0.485 659 N N 5.081 123.263 118.700 -0.863 0.000 2.485 659 N HA 0.151 4.936 4.740 0.076 0.000 0.243 659 N C 0.563 175.525 175.510 -0.913 0.000 0.987 659 N CA 0.420 53.089 53.050 -0.635 0.000 0.940 659 N CB 1.504 39.775 38.487 -0.360 0.000 1.122 659 N HN 0.951 nan 8.380 nan 0.000 0.509 660 K N 2.702 122.742 120.400 -0.601 0.000 2.211 660 K HA 0.015 4.381 4.320 0.076 0.000 0.203 660 K C 1.833 178.322 176.600 -0.186 0.000 1.050 660 K CA 1.438 57.531 56.287 -0.324 0.000 0.945 660 K CB -0.643 31.817 32.500 -0.066 0.000 0.732 660 K HN 0.652 nan 8.250 nan 0.000 0.451 661 A N 1.266 123.984 122.820 -0.170 0.000 1.898 661 A HA -0.088 4.277 4.320 0.076 0.000 0.216 661 A C 2.554 180.073 177.584 -0.108 0.000 1.181 661 A CA 2.495 54.468 52.037 -0.107 0.000 0.620 661 A CB -0.662 18.285 19.000 -0.088 0.000 0.819 661 A HN 0.706 nan 8.150 nan 0.000 0.442 662 T N -4.801 109.661 114.554 -0.154 0.000 3.044 662 T HA 0.226 4.621 4.350 0.076 0.000 0.250 662 T C 0.682 175.314 174.700 -0.114 0.000 1.081 662 T CA 0.770 62.798 62.100 -0.119 0.000 1.040 662 T CB -0.069 68.728 68.868 -0.119 0.000 0.962 662 T HN 0.406 nan 8.240 nan 0.000 0.506 663 K N 0.300 120.595 120.400 -0.175 0.000 3.274 663 K HA -0.155 4.211 4.320 0.076 0.000 0.300 663 K C -0.049 176.547 176.600 -0.006 0.000 1.230 663 K CA 0.740 56.984 56.287 -0.072 0.000 0.884 663 K CB -1.554 30.966 32.500 0.032 0.000 1.242 663 K HN 0.521 nan 8.250 nan 0.000 0.467 664 R N 0.308 120.730 120.500 -0.131 0.000 2.604 664 R HA 0.492 4.878 4.340 0.076 0.000 0.287 664 R C -0.503 175.751 176.300 -0.076 0.000 0.970 664 R CA -1.213 54.850 56.100 -0.063 0.000 0.946 664 R CB 1.102 31.357 30.300 -0.076 0.000 1.127 664 R HN -0.009 nan 8.270 nan 0.000 0.473 665 L N 1.068 122.277 121.223 -0.023 0.000 2.312 665 L HA 0.347 4.733 4.340 0.076 0.000 0.281 665 L C -0.673 176.092 176.870 -0.175 0.000 1.070 665 L CA 0.465 55.228 54.840 -0.128 0.000 0.805 665 L CB 1.875 43.800 42.059 -0.223 0.000 1.174 665 L HN 0.523 nan 8.230 nan 0.000 0.434 666 T N 4.500 118.914 114.554 -0.233 0.000 2.792 666 T HA 0.613 5.008 4.350 0.076 0.000 0.280 666 T C -0.941 173.633 174.700 -0.210 0.000 0.990 666 T CA -0.374 61.626 62.100 -0.165 0.000 0.960 666 T CB 1.394 70.191 68.868 -0.118 0.000 0.939 666 T HN 0.342 nan 8.240 nan 0.000 0.439 667 V N 5.340 125.188 119.914 -0.110 0.000 2.444 667 V HA 0.377 4.542 4.120 0.076 0.000 0.294 667 V C 0.471 176.587 176.094 0.037 0.000 1.022 667 V CA -0.875 61.403 62.300 -0.037 0.000 0.850 667 V CB 1.246 33.114 31.823 0.074 0.000 0.992 667 V HN 0.978 nan 8.190 nan 0.000 0.426 668 L N 5.242 126.496 121.223 0.052 0.000 3.739 668 L HA -0.270 4.115 4.340 0.076 0.000 0.442 668 L C 1.401 178.287 176.870 0.028 0.000 1.241 668 L CA 0.862 55.732 54.840 0.051 0.000 0.819 668 L CB -1.179 40.921 42.059 0.069 0.000 1.679 668 L HN 1.213 nan 8.230 nan 0.000 0.889 669 G N -1.299 107.505 108.800 0.008 0.000 2.153 669 G HA2 -0.283 3.723 3.960 0.076 0.000 0.252 669 G HA3 -0.283 3.723 3.960 0.076 0.000 0.252 669 G C 0.207 175.107 174.900 -0.001 0.000 0.994 669 G CA 0.687 45.786 45.100 -0.001 0.000 0.698 669 G HN 0.329 nan 8.290 nan 0.000 0.521 670 K N 0.164 120.566 120.400 0.002 0.000 2.375 670 K HA 0.452 4.817 4.320 0.076 0.000 0.249 670 K C -0.871 175.726 176.600 -0.004 0.000 0.942 670 K CA -1.010 55.282 56.287 0.008 0.000 0.806 670 K CB 1.897 34.415 32.500 0.029 0.000 1.227 670 K HN 0.152 nan 8.250 nan 0.000 0.430 671 D N 0.834 121.233 120.400 -0.003 0.000 2.390 671 D HA 0.237 4.922 4.640 0.076 0.000 0.249 671 D C 0.202 176.507 176.300 0.009 0.000 1.144 671 D CA 0.013 54.006 54.000 -0.012 0.000 0.880 671 D CB 1.050 41.845 40.800 -0.008 0.000 1.182 671 D HN 0.538 nan 8.370 nan 0.000 0.451 672 A N 2.903 125.721 122.820 -0.002 0.000 2.431 672 A HA 0.644 5.009 4.320 0.076 0.000 0.239 672 A C 0.940 178.544 177.584 0.033 0.000 1.230 672 A CA 0.531 52.592 52.037 0.039 0.000 0.928 672 A CB -0.366 18.664 19.000 0.050 0.000 1.006 672 A HN 1.000 nan 8.150 nan 0.000 0.520 673 G N -1.566 107.239 108.800 0.008 0.000 2.479 673 G HA2 0.478 4.484 3.960 0.076 0.000 0.686 673 G HA3 0.478 4.484 3.960 0.076 0.000 0.686 673 G C -0.201 174.701 174.900 0.002 0.000 1.295 673 G CA -0.384 44.722 45.100 0.010 0.000 0.922 673 G HN 1.499 nan 8.290 nan 0.000 0.582 674 A N -0.217 122.605 122.820 0.005 0.000 2.327 674 A HA 0.759 5.125 4.320 0.076 0.000 0.283 674 A C 0.471 178.056 177.584 0.002 0.000 1.127 674 A CA -0.284 51.760 52.037 0.010 0.000 0.810 674 A CB 0.501 19.505 19.000 0.008 0.000 1.066 674 A HN 1.122 nan 8.150 nan 0.000 0.492 675 L N 2.009 123.244 121.223 0.020 0.000 2.325 675 L HA 0.455 4.840 4.340 0.076 0.000 0.279 675 L C 0.822 177.692 176.870 0.001 0.000 1.054 675 L CA -0.537 54.282 54.840 -0.036 0.000 0.804 675 L CB 1.836 43.849 42.059 -0.076 0.000 1.200 675 L HN 0.919 nan 8.230 nan 0.000 0.436 676 T N -1.535 113.015 114.554 -0.007 0.000 2.907 676 T HA 0.462 4.857 4.350 0.076 0.000 0.284 676 T C 0.146 174.864 174.700 0.031 0.000 1.004 676 T CA -0.705 61.410 62.100 0.025 0.000 1.063 676 T CB 1.463 70.357 68.868 0.043 0.000 0.992 676 T HN 0.666 nan 8.240 nan 0.000 0.483 677 E N 1.850 122.072 120.200 0.036 0.000 2.585 677 E HA 0.137 4.533 4.350 0.076 0.000 0.252 677 E C -0.213 176.415 176.600 0.047 0.000 0.981 677 E CA -0.231 56.193 56.400 0.040 0.000 0.943 677 E CB -0.008 29.712 29.700 0.033 0.000 0.923 677 E HN 0.788 nan 8.360 nan 0.000 0.486 678 D N 3.453 123.888 120.400 0.057 0.000 2.344 678 D HA 0.271 4.957 4.640 0.076 0.000 0.239 678 D C -1.603 174.715 176.300 0.029 0.000 1.064 678 D CA -2.268 51.767 54.000 0.058 0.000 0.829 678 D CB 1.929 42.797 40.800 0.114 0.000 1.129 678 D HN 0.159 nan 8.370 nan 0.000 0.506 679 P HA -0.080 nan 4.420 nan 0.000 0.221 679 P C 0.375 177.663 177.300 -0.021 0.000 1.145 679 P CA 0.640 63.737 63.100 -0.006 0.000 0.795 679 P CB 0.545 32.236 31.700 -0.016 0.000 0.775 680 D N -0.330 120.030 120.400 -0.067 0.000 2.347 680 D HA -0.043 4.642 4.640 0.076 0.000 0.215 680 D C 0.663 176.964 176.300 0.003 0.000 0.976 680 D CA 0.559 54.487 54.000 -0.119 0.000 0.884 680 D CB -0.367 40.204 40.800 -0.381 0.000 0.915 680 D HN 0.231 nan 8.370 nan 0.000 0.526 681 E N 0.848 121.096 120.200 0.080 0.000 2.480 681 E HA 0.209 4.605 4.350 0.076 0.000 0.258 681 E C 0.451 177.126 176.600 0.125 0.000 0.984 681 E CA -0.049 56.451 56.400 0.167 0.000 0.930 681 E CB 0.397 30.167 29.700 0.116 0.000 0.936 681 E HN 0.073 nan 8.360 nan 0.000 0.466 682 G N 2.971 111.861 108.800 0.150 0.000 2.340 682 G HA2 0.143 4.149 3.960 0.076 0.000 0.245 682 G HA3 0.143 4.149 3.960 0.076 0.000 0.245 682 G C 0.674 175.617 174.900 0.071 0.000 1.294 682 G CA 0.272 45.434 45.100 0.104 0.000 0.896 682 G HN 0.667 nan 8.290 nan 0.000 0.522 683 T N -1.579 113.009 114.554 0.057 0.000 3.040 683 T HA 0.099 4.495 4.350 0.076 0.000 0.266 683 T C 2.068 176.792 174.700 0.040 0.000 1.005 683 T CA 0.718 62.845 62.100 0.045 0.000 0.906 683 T CB 0.196 69.087 68.868 0.039 0.000 1.082 683 T HN 0.639 nan 8.240 nan 0.000 0.531 684 S N 0.816 116.541 115.700 0.042 0.000 2.527 684 S HA 0.374 4.890 4.470 0.076 0.000 0.222 684 S C 2.143 176.763 174.600 0.035 0.000 0.985 684 S CA 0.760 58.982 58.200 0.037 0.000 0.921 684 S CB -0.822 62.402 63.200 0.039 0.000 0.772 684 S HN 1.361 nan 8.310 nan 0.000 0.529 685 G N 0.266 109.088 108.800 0.036 0.000 2.179 685 G HA2 -0.246 3.759 3.960 0.076 0.000 0.260 685 G HA3 -0.246 3.759 3.960 0.076 0.000 0.260 685 G C 0.077 174.995 174.900 0.031 0.000 0.977 685 G CA 0.112 45.231 45.100 0.032 0.000 0.641 685 G HN 0.739 nan 8.290 nan 0.000 0.533 686 V N 1.476 121.411 119.914 0.035 0.000 2.508 686 V HA 0.369 4.534 4.120 0.076 0.000 0.281 686 V C 0.442 176.557 176.094 0.036 0.000 1.041 686 V CA 0.124 62.445 62.300 0.035 0.000 1.016 686 V CB 1.209 33.055 31.823 0.037 0.000 0.984 686 V HN 0.423 nan 8.190 nan 0.000 0.478 687 E N 3.042 123.261 120.200 0.032 0.000 2.092 687 E HA 0.271 4.666 4.350 0.076 0.000 0.271 687 E C 0.447 177.069 176.600 0.037 0.000 0.919 687 E CA -0.162 56.255 56.400 0.029 0.000 0.760 687 E CB 1.211 30.922 29.700 0.018 0.000 1.106 687 E HN 0.776 nan 8.360 nan 0.000 0.408 688 S N 1.599 117.325 115.700 0.044 0.000 2.535 688 S HA 0.179 4.695 4.470 0.076 0.000 0.214 688 S C 1.149 175.778 174.600 0.048 0.000 0.980 688 S CA -0.098 58.135 58.200 0.054 0.000 0.907 688 S CB 0.474 63.718 63.200 0.073 0.000 0.790 688 S HN 0.405 nan 8.310 nan 0.000 0.510 689 A N 0.650 123.491 122.820 0.035 0.000 2.956 689 A HA 0.750 5.116 4.320 0.076 0.000 0.294 689 A C 0.636 178.189 177.584 -0.052 0.000 0.993 689 A CA -0.340 51.705 52.037 0.014 0.000 1.032 689 A CB 0.180 19.252 19.000 0.118 0.000 1.129 689 A HN 0.280 nan 8.150 nan 0.000 0.505 690 V N -0.888 119.000 119.914 -0.044 0.000 2.996 690 V HA 0.304 4.470 4.120 0.076 0.000 0.235 690 V C 0.451 176.545 176.094 0.000 0.000 1.205 690 V CA 0.707 62.989 62.300 -0.030 0.000 1.225 690 V CB -0.046 31.776 31.823 -0.002 0.000 0.995 690 V HN 0.495 nan 8.190 nan 0.000 0.484 691 L N 1.107 122.347 121.223 0.028 0.000 2.329 691 L HA 0.530 4.915 4.340 0.076 0.000 0.279 691 L C 0.183 177.125 176.870 0.120 0.000 1.014 691 L CA -0.424 54.479 54.840 0.105 0.000 0.814 691 L CB 1.793 43.892 42.059 0.066 0.000 1.257 691 L HN 0.135 nan 8.230 nan 0.000 0.424 692 R N 1.951 122.564 120.500 0.187 0.000 2.343 692 R HA 0.290 4.675 4.340 0.076 0.000 0.326 692 R C 0.788 177.225 176.300 0.229 0.000 1.055 692 R CA 1.042 57.226 56.100 0.140 0.000 0.961 692 R CB 0.151 30.595 30.300 0.239 0.000 0.978 692 R HN 0.937 nan 8.270 nan 0.000 0.443 693 G N 3.403 112.261 108.800 0.097 0.000 2.157 693 G HA2 -0.261 3.744 3.960 0.076 0.000 0.239 693 G HA3 -0.261 3.744 3.960 0.076 0.000 0.239 693 G C -0.391 174.322 174.900 -0.312 0.000 0.982 693 G CA -0.144 44.912 45.100 -0.073 0.000 0.650 693 G HN 0.539 nan 8.290 nan 0.000 0.527 694 F N -0.513 119.427 119.950 -0.016 0.000 2.599 694 F HA 0.732 5.302 4.527 0.070 0.000 0.311 694 F C 0.293 176.082 175.800 -0.019 0.000 1.076 694 F CA -1.134 56.855 58.000 -0.019 0.000 0.937 694 F CB 1.729 40.718 39.000 -0.018 0.000 1.282 694 F HN -0.045 nan 8.300 nan 0.000 0.460 695 L N 3.562 124.885 121.223 0.167 0.000 2.317 695 L HA 0.541 4.927 4.340 0.076 0.000 0.281 695 L C -0.526 176.405 176.870 0.101 0.000 1.024 695 L CA -0.779 54.122 54.840 0.101 0.000 0.810 695 L CB 1.718 43.808 42.059 0.051 0.000 1.240 695 L HN 0.469 nan 8.230 nan 0.000 0.427 696 I N 3.790 124.399 120.570 0.065 0.000 2.396 696 I HA 0.066 4.281 4.170 0.076 0.000 0.289 696 I C 0.915 177.049 176.117 0.029 0.000 1.056 696 I CA -0.091 61.231 61.300 0.037 0.000 1.365 696 I CB 1.252 39.264 38.000 0.021 0.000 1.407 696 I HN 0.655 nan 8.210 nan 0.000 0.509 697 L N 5.734 126.969 121.223 0.019 0.000 2.354 697 L HA 0.344 4.729 4.340 0.076 0.000 0.212 697 L C 1.122 178.005 176.870 0.021 0.000 1.091 697 L CA 0.346 55.196 54.840 0.016 0.000 0.828 697 L CB -0.137 41.922 42.059 -0.000 0.000 0.973 697 L HN 0.918 nan 8.230 nan 0.000 0.461 698 G N -0.486 108.326 108.800 0.021 0.000 2.334 698 G HA2 -0.014 3.992 3.960 0.076 0.000 0.249 698 G HA3 -0.014 3.992 3.960 0.076 0.000 0.249 698 G C -1.274 173.641 174.900 0.026 0.000 1.327 698 G CA -0.898 44.217 45.100 0.025 0.000 0.979 698 G HN -0.129 nan 8.290 nan 0.000 0.471 699 K N 0.951 121.370 120.400 0.031 0.000 2.440 699 K HA 0.219 4.585 4.320 0.076 0.000 0.270 699 K C 0.718 177.343 176.600 0.042 0.000 0.980 699 K CA 0.130 56.437 56.287 0.032 0.000 0.953 699 K CB 0.609 33.128 32.500 0.032 0.000 0.925 699 K HN 0.613 nan 8.250 nan 0.000 0.497 700 E N 1.846 122.069 120.200 0.038 0.000 2.608 700 E HA -0.191 4.204 4.350 0.076 0.000 0.259 700 E C -0.822 175.821 176.600 0.071 0.000 0.951 700 E CA 0.404 56.833 56.400 0.049 0.000 0.945 700 E CB 0.438 30.160 29.700 0.036 0.000 0.916 700 E HN 0.342 nan 8.360 nan 0.000 0.477 701 D N 4.287 124.755 120.400 0.115 0.000 2.462 701 D HA 0.127 4.813 4.640 0.076 0.000 0.245 701 D C 0.183 176.552 176.300 0.115 0.000 1.122 701 D CA -0.444 53.636 54.000 0.134 0.000 0.864 701 D CB 1.054 41.998 40.800 0.240 0.000 1.098 701 D HN 0.430 nan 8.370 nan 0.000 0.541 702 K N 2.149 122.576 120.400 0.046 0.000 2.281 702 K HA -0.140 4.226 4.320 0.076 0.000 0.203 702 K C 1.898 178.483 176.600 -0.024 0.000 1.046 702 K CA 0.500 56.798 56.287 0.018 0.000 0.938 702 K CB 0.324 32.826 32.500 0.003 0.000 0.737 702 K HN 0.325 nan 8.250 nan 0.000 0.458 703 R N 0.487 120.926 120.500 -0.101 0.000 2.103 703 R HA -0.184 4.202 4.340 0.076 0.000 0.242 703 R C 1.098 177.230 176.300 -0.280 0.000 1.142 703 R CA 1.677 57.621 56.100 -0.261 0.000 0.960 703 R CB -0.160 29.844 30.300 -0.493 0.000 0.858 703 R HN 0.267 nan 8.270 nan 0.000 0.439 704 Y N -0.132 120.175 120.300 0.012 0.000 2.462 704 Y HA 0.237 4.836 4.550 0.082 0.000 0.293 704 Y C 1.177 177.084 175.900 0.012 0.000 1.195 704 Y CA 0.596 58.705 58.100 0.014 0.000 1.276 704 Y CB 0.167 38.639 38.460 0.019 0.000 1.082 704 Y HN 0.412 nan 8.280 nan 0.000 0.514 705 G N 0.493 109.350 108.800 0.095 0.000 2.610 705 G HA2 -0.163 3.843 3.960 0.076 0.000 0.304 705 G HA3 -0.163 3.843 3.960 0.076 0.000 0.304 705 G C -2.837 172.096 174.900 0.054 0.000 1.309 705 G CA -1.079 44.057 45.100 0.060 0.000 0.906 705 G HN 0.020 nan 8.290 nan 0.000 0.521 706 P HA 0.531 nan 4.420 nan 0.000 0.274 706 P C 0.138 177.451 177.300 0.022 0.000 1.231 706 P CA 0.558 63.672 63.100 0.024 0.000 0.790 706 P CB 1.002 32.711 31.700 0.015 0.000 0.951 707 A N 3.126 125.954 122.820 0.012 0.000 2.440 707 A HA 0.353 4.718 4.320 0.076 0.000 0.251 707 A C 0.402 177.981 177.584 -0.009 0.000 1.089 707 A CA -0.384 51.655 52.037 0.002 0.000 0.779 707 A CB -0.504 18.494 19.000 -0.004 0.000 1.022 707 A HN 0.535 nan 8.150 nan 0.000 0.492 708 L N 1.973 123.184 121.223 -0.020 0.000 2.421 708 L HA 0.380 4.766 4.340 0.076 0.000 0.263 708 L C 1.142 177.980 176.870 -0.055 0.000 1.122 708 L CA -0.453 54.366 54.840 -0.035 0.000 0.804 708 L CB 1.483 43.516 42.059 -0.043 0.000 1.150 708 L HN 0.915 nan 8.230 nan 0.000 0.457 709 S N 0.690 116.356 115.700 -0.056 0.000 2.632 709 S HA 0.243 4.758 4.470 0.076 0.000 0.267 709 S C 1.258 175.796 174.600 -0.103 0.000 1.276 709 S CA -0.802 57.357 58.200 -0.068 0.000 0.998 709 S CB 1.068 64.236 63.200 -0.054 0.000 0.953 709 S HN 0.433 nan 8.310 nan 0.000 0.547 710 I N 1.403 121.904 120.570 -0.115 0.000 2.315 710 I HA -0.148 4.068 4.170 0.076 0.000 0.251 710 I C 1.368 177.396 176.117 -0.148 0.000 1.125 710 I CA 1.312 62.519 61.300 -0.155 0.000 1.392 710 I CB -1.741 36.178 38.000 -0.135 0.000 1.065 710 I HN 0.634 nan 8.210 nan 0.000 0.424 711 N N 0.495 119.130 118.700 -0.108 0.000 2.322 711 N HA -0.018 4.767 4.740 0.076 0.000 0.194 711 N C 0.807 176.278 175.510 -0.064 0.000 1.126 711 N CA 0.299 53.295 53.050 -0.090 0.000 0.845 711 N CB 0.095 38.537 38.487 -0.075 0.000 0.976 711 N HN 0.449 nan 8.380 nan 0.000 0.475 712 E N -0.469 119.692 120.200 -0.066 0.000 2.624 712 E HA 0.231 4.626 4.350 0.076 0.000 0.210 712 E C 0.680 177.263 176.600 -0.028 0.000 0.997 712 E CA 0.009 56.385 56.400 -0.039 0.000 0.999 712 E CB 0.500 30.178 29.700 -0.036 0.000 1.040 712 E HN 0.234 nan 8.360 nan 0.000 0.469 713 L N 0.365 121.563 121.223 -0.042 0.000 2.585 713 L HA 0.046 4.431 4.340 0.076 0.000 0.226 713 L C 2.039 179.001 176.870 0.153 0.000 1.113 713 L CA 0.341 55.185 54.840 0.006 0.000 0.876 713 L CB 0.110 42.032 42.059 -0.229 0.000 1.072 713 L HN 0.111 nan 8.230 nan 0.000 0.468 714 S N -1.432 114.322 115.700 0.089 0.000 2.522 714 S HA -0.022 4.493 4.470 0.076 0.000 0.227 714 S C 1.425 176.069 174.600 0.074 0.000 0.986 714 S CA 0.464 58.723 58.200 0.099 0.000 0.929 714 S CB -0.212 63.019 63.200 0.051 0.000 0.769 714 S HN 0.350 nan 8.310 nan 0.000 0.529 715 N N 0.898 119.637 118.700 0.064 0.000 2.353 715 N HA 0.332 5.118 4.740 0.076 0.000 0.185 715 N C -0.096 175.445 175.510 0.052 0.000 1.098 715 N CA -0.030 53.047 53.050 0.045 0.000 0.872 715 N CB -0.229 38.276 38.487 0.031 0.000 0.970 715 N HN 0.445 nan 8.380 nan 0.000 0.467 716 L N 1.076 122.351 121.223 0.087 0.000 2.490 716 L HA 0.136 4.522 4.340 0.076 0.000 0.274 716 L C 0.777 177.665 176.870 0.030 0.000 1.201 716 L CA -0.472 54.418 54.840 0.083 0.000 0.869 716 L CB 0.363 42.524 42.059 0.171 0.000 1.123 716 L HN 0.053 nan 8.230 nan 0.000 0.484 717 A N 4.573 127.401 122.820 0.012 0.000 2.332 717 A HA 0.248 4.613 4.320 0.076 0.000 0.258 717 A C 0.058 177.613 177.584 -0.048 0.000 1.087 717 A CA -0.546 51.483 52.037 -0.014 0.000 0.802 717 A CB 0.206 19.203 19.000 -0.004 0.000 1.042 717 A HN 0.717 nan 8.150 nan 0.000 0.489 718 K N 0.337 120.699 120.400 -0.064 0.000 2.491 718 K HA 0.243 4.609 4.320 0.076 0.000 0.279 718 K C 1.185 177.744 176.600 -0.070 0.000 1.026 718 K CA 1.297 57.531 56.287 -0.089 0.000 1.070 718 K CB -0.059 32.398 32.500 -0.071 0.000 0.887 718 K HN 1.420 nan 8.250 nan 0.000 0.481 719 G N 2.178 110.925 108.800 -0.089 0.000 2.176 719 G HA2 -0.326 3.679 3.960 0.076 0.000 0.253 719 G HA3 -0.326 3.679 3.960 0.076 0.000 0.253 719 G C 0.049 174.919 174.900 -0.050 0.000 0.979 719 G CA 0.274 45.336 45.100 -0.063 0.000 0.641 719 G HN 0.660 nan 8.290 nan 0.000 0.530 720 E N 0.834 121.009 120.200 -0.041 0.000 2.354 720 E HA 0.521 4.917 4.350 0.076 0.000 0.269 720 E C 0.288 176.861 176.600 -0.046 0.000 1.036 720 E CA -0.420 55.968 56.400 -0.020 0.000 0.876 720 E CB 0.386 30.094 29.700 0.013 0.000 1.009 720 E HN 0.353 nan 8.360 nan 0.000 0.416 721 K N 1.550 121.872 120.400 -0.130 0.000 2.123 721 K HA 0.708 5.074 4.320 0.076 0.000 0.259 721 K C -1.034 175.459 176.600 -0.178 0.000 0.960 721 K CA -0.727 55.388 56.287 -0.287 0.000 0.872 721 K CB 1.986 33.996 32.500 -0.817 0.000 1.079 721 K HN 0.509 nan 8.250 nan 0.000 0.440 722 A N 1.962 124.715 122.820 -0.111 0.000 2.606 722 A HA 0.423 4.789 4.320 0.076 0.000 0.293 722 A C -1.423 176.156 177.584 -0.007 0.000 1.082 722 A CA -1.021 51.013 52.037 -0.006 0.000 0.685 722 A CB 1.104 20.121 19.000 0.029 0.000 1.284 722 A HN 0.676 nan 8.150 nan 0.000 0.408 723 N N -0.044 118.678 118.700 0.037 0.000 2.518 723 N HA 0.536 5.322 4.740 0.076 0.000 0.283 723 N C -1.043 174.458 175.510 -0.015 0.000 1.119 723 N CA 0.037 53.100 53.050 0.022 0.000 0.983 723 N CB 1.752 40.268 38.487 0.049 0.000 1.139 723 N HN 0.389 nan 8.380 nan 0.000 0.465 724 V N 2.354 122.247 119.914 -0.034 0.000 2.760 724 V HA 0.284 4.450 4.120 0.076 0.000 0.309 724 V C 0.092 176.157 176.094 -0.050 0.000 1.077 724 V CA -0.763 61.498 62.300 -0.065 0.000 0.910 724 V CB 2.313 34.064 31.823 -0.121 0.000 1.008 724 V HN 0.481 nan 8.190 nan 0.000 0.424 725 L N 4.567 125.760 121.223 -0.049 0.000 2.462 725 L HA 0.236 4.622 4.340 0.076 0.000 0.283 725 L C 1.084 177.926 176.870 -0.047 0.000 1.166 725 L CA 0.149 54.966 54.840 -0.038 0.000 0.964 725 L CB 0.538 42.578 42.059 -0.032 0.000 1.294 725 L HN 0.668 nan 8.230 nan 0.000 0.449 726 I N 1.602 122.149 120.570 -0.040 0.000 3.030 726 I HA 0.273 4.488 4.170 0.076 0.000 0.270 726 I C 0.984 177.083 176.117 -0.029 0.000 1.211 726 I CA 0.421 61.696 61.300 -0.042 0.000 1.479 726 I CB 0.166 38.145 38.000 -0.035 0.000 1.105 726 I HN 0.548 nan 8.210 nan 0.000 0.447 727 G N -1.561 107.226 108.800 -0.021 0.000 2.352 727 G HA2 0.459 4.465 3.960 0.076 0.000 0.303 727 G HA3 0.459 4.465 3.960 0.076 0.000 0.303 727 G C -0.113 174.783 174.900 -0.007 0.000 1.593 727 G CA 0.144 45.236 45.100 -0.014 0.000 0.963 727 G HN 0.638 nan 8.290 nan 0.000 0.685 728 Q N -1.129 118.669 119.800 -0.005 0.000 2.481 728 Q HA 0.288 4.674 4.340 0.076 0.000 0.272 728 Q C 2.266 178.266 176.000 -0.001 0.000 1.157 728 Q CA 2.362 58.164 55.803 -0.001 0.000 0.935 728 Q CB -2.081 26.659 28.738 0.003 0.000 1.338 728 Q HN 3.154 nan 8.270 nan 0.000 0.494 729 G N -1.493 107.305 108.800 -0.003 0.000 2.179 729 G HA2 -0.172 3.834 3.960 0.076 0.000 0.260 729 G HA3 -0.172 3.834 3.960 0.076 0.000 0.260 729 G C -0.090 174.809 174.900 -0.001 0.000 0.977 729 G CA 0.365 45.464 45.100 -0.002 0.000 0.641 729 G HN 1.191 nan 8.290 nan 0.000 0.533 730 D N 0.706 121.104 120.400 -0.002 0.000 2.295 730 D HA 0.482 5.167 4.640 0.076 0.000 0.248 730 D C 0.248 176.545 176.300 -0.005 0.000 1.154 730 D CA -0.002 53.997 54.000 -0.001 0.000 0.857 730 D CB 2.043 42.843 40.800 -0.000 0.000 1.117 730 D HN 0.133 nan 8.370 nan 0.000 0.468 731 V N 2.772 122.685 119.914 -0.001 0.000 2.417 731 V HA 0.408 4.573 4.120 0.076 0.000 0.291 731 V C 0.400 176.496 176.094 0.003 0.000 1.024 731 V CA -0.789 61.510 62.300 -0.002 0.000 0.861 731 V CB 1.661 33.486 31.823 0.005 0.000 0.985 731 V HN 0.407 nan 8.190 nan 0.000 0.436 732 V N 3.188 123.100 119.914 -0.004 0.000 2.914 732 V HA 0.727 4.893 4.120 0.076 0.000 0.314 732 V C -0.670 175.424 176.094 -0.001 0.000 1.084 732 V CA -1.185 61.116 62.300 0.001 0.000 0.963 732 V CB 1.947 33.767 31.823 -0.005 0.000 1.025 732 V HN 0.644 nan 8.190 nan 0.000 0.432 733 L N 4.428 125.656 121.223 0.009 0.000 2.331 733 L HA 0.717 5.102 4.340 0.076 0.000 0.278 733 L C 0.022 176.879 176.870 -0.021 0.000 1.106 733 L CA 0.420 55.256 54.840 -0.007 0.000 0.824 733 L CB 1.174 43.237 42.059 0.007 0.000 1.142 733 L HN 0.966 nan 8.230 nan 0.000 0.443 734 V N 3.433 123.329 119.914 -0.030 0.000 3.074 734 V HA 0.677 4.842 4.120 0.076 0.000 0.314 734 V C -0.615 175.507 176.094 0.047 0.000 1.117 734 V CA -0.905 61.413 62.300 0.030 0.000 1.014 734 V CB 1.959 33.805 31.823 0.038 0.000 1.057 734 V HN 0.922 nan 8.190 nan 0.000 0.438 735 M N 2.666 122.337 119.600 0.119 0.000 2.326 735 M HA 0.568 5.093 4.480 0.076 0.000 0.306 735 M C -0.733 175.604 176.300 0.061 0.000 1.054 735 M CA -0.824 54.510 55.300 0.057 0.000 0.922 735 M CB 1.870 34.454 32.600 -0.026 0.000 1.632 735 M HN 0.947 nan 8.290 nan 0.000 0.436 736 K N 4.268 124.596 120.400 -0.120 0.000 2.379 736 K HA 0.252 4.617 4.320 0.076 0.000 0.284 736 K C -0.700 175.688 176.600 -0.354 0.000 1.044 736 K CA 0.030 55.931 56.287 -0.645 0.000 0.974 736 K CB 0.657 32.816 32.500 -0.568 0.000 0.962 736 K HN 0.630 nan 8.250 nan 0.000 0.474 737 R N 3.592 123.878 120.500 -0.356 0.000 2.594 737 R HA 0.071 4.456 4.340 0.076 0.000 0.272 737 R C 0.906 177.109 176.300 -0.162 0.000 1.074 737 R CA -0.356 55.630 56.100 -0.189 0.000 1.105 737 R CB 0.586 30.800 30.300 -0.143 0.000 1.008 737 R HN 0.640 nan 8.270 nan 0.000 0.472 738 K N 1.526 121.865 120.400 -0.102 0.000 2.076 738 K HA -0.060 4.305 4.320 0.076 0.000 0.204 738 K C 1.134 177.693 176.600 -0.068 0.000 1.051 738 K CA 1.173 57.414 56.287 -0.078 0.000 0.949 738 K CB 0.010 32.479 32.500 -0.052 0.000 0.726 738 K HN 0.529 nan 8.250 nan 0.000 0.443 739 R N 2.517 122.982 120.500 -0.058 0.000 2.445 739 R HA 0.220 4.605 4.340 0.076 0.000 0.308 739 R C -0.804 175.466 176.300 -0.049 0.000 0.961 739 R CA -0.630 55.443 56.100 -0.045 0.000 0.862 739 R CB 0.222 30.504 30.300 -0.030 0.000 1.144 739 R HN 0.017 nan 8.270 nan 0.000 0.447 740 D N 0.628 121.001 120.400 -0.044 0.000 2.253 740 D HA 0.418 5.104 4.640 0.076 0.000 0.249 740 D C -0.030 176.256 176.300 -0.023 0.000 1.049 740 D CA -0.099 53.877 54.000 -0.040 0.000 0.929 740 D CB 1.883 42.661 40.800 -0.037 0.000 1.176 740 D HN 0.505 nan 8.370 nan 0.000 0.437 741 S N 0.000 115.690 115.700 -0.017 0.000 2.498 741 S HA 0.000 4.515 4.470 0.076 0.000 0.327 741 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 741 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 741 S HN 0.000 nan 8.310 nan 0.000 0.517