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 3c10_1_C DATA FIRST_RESID 519 DATA SEQUENCE TTGLIYDSVM LKHQCSCGDN SRHPEHAGRI QSIWSRLQER GLRSQCECLR DATA SEQUENCE GRKASLEELQ SVHSERHVLL YGTNPXXXXX XXXXXXXXXX XXXXXXXLPC DATA SEQUENCE GGVGVDTDTI WNELHSSNAA RWAAGSVTDL AFKVASRELK NGFAVVRPPG DATA SEQUENCE HHADHSTAMG FCFFNSVAIA CRQLQQQSKA SKILIVDWDV HHGNGTQQTF DATA SEQUENCE YQDPSVLYIS LHRHDDGNFF PGSGAVDEVG AGSGEGFNVN VAWAGGLDPP DATA SEQUENCE MGDPEYLAAF RIVVMPIARE FSPDLVLVSA GFDAAEGHPA PLGGYHVSAK DATA SEQUENCE CFGYMTQQLM NLAGGAVVLA LEGGHDLTAI CDASEACVAA LLGNRVDPLS DATA SEQUENCE EEGWKQKPNL NAIRSLEAVI RVHSKYWGCM Q 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 519 T HA 0.000 nan 4.350 nan 0.000 0.228 519 T C 0.000 174.744 174.700 0.074 0.000 1.109 519 T CA 0.000 62.135 62.100 0.059 0.000 1.349 519 T CB 0.000 68.901 68.868 0.055 0.000 0.612 520 T N 3.657 118.261 114.554 0.083 0.000 2.851 520 T HA 0.534 4.884 4.350 -0.002 0.000 0.298 520 T C 0.932 175.705 174.700 0.122 0.000 0.977 520 T CA 0.007 62.172 62.100 0.108 0.000 1.126 520 T CB 0.940 69.877 68.868 0.116 0.000 0.916 520 T HN 0.762 nan 8.240 nan 0.000 0.529 521 G N 2.414 111.298 108.800 0.140 0.000 2.367 521 G HA2 0.633 4.592 3.960 -0.002 0.000 0.314 521 G HA3 0.633 4.592 3.960 -0.002 0.000 0.314 521 G C -0.971 174.051 174.900 0.202 0.000 1.130 521 G CA -0.665 44.527 45.100 0.153 0.000 0.864 521 G HN 0.666 nan 8.290 nan 0.000 0.486 522 L N 2.114 123.473 121.223 0.228 0.000 2.385 522 L HA 0.517 4.856 4.340 -0.002 0.000 0.273 522 L C -0.396 176.624 176.870 0.250 0.000 0.990 522 L CA -0.784 54.230 54.840 0.291 0.000 0.821 522 L CB 2.215 44.529 42.059 0.426 0.000 1.279 522 L HN 0.274 nan 8.230 nan 0.000 0.412 523 I N 2.765 123.411 120.570 0.127 0.000 2.474 523 I HA 0.498 4.667 4.170 -0.002 0.000 0.294 523 I C -1.245 174.827 176.117 -0.074 0.000 1.005 523 I CA -0.811 60.514 61.300 0.041 0.000 1.113 523 I CB 1.931 39.943 38.000 0.020 0.000 1.289 523 I HN 0.558 nan 8.210 nan 0.000 0.436 524 Y N 4.422 124.500 120.300 -0.370 0.000 2.521 524 Y HA 0.432 4.981 4.550 -0.001 0.000 0.326 524 Y C -2.097 173.544 175.900 -0.431 0.000 1.176 524 Y CA -0.798 56.923 58.100 -0.632 0.000 1.079 524 Y CB 2.009 39.482 38.460 -1.644 0.000 1.341 524 Y HN 0.681 nan 8.280 nan 0.000 0.456 525 D N 1.211 121.004 120.400 -1.012 0.000 2.837 525 D HA 0.319 4.958 4.640 -0.002 0.000 0.220 525 D C -0.086 175.564 176.300 -1.084 0.000 1.236 525 D CA 0.096 53.623 54.000 -0.789 0.000 0.838 525 D CB 1.966 42.506 40.800 -0.432 0.000 1.647 525 D HN 0.473 nan 8.370 nan 0.000 0.486 526 S N 0.689 115.964 115.700 -0.708 0.000 2.474 526 S HA -0.108 4.361 4.470 -0.002 0.000 0.235 526 S C 1.870 176.172 174.600 -0.498 0.000 0.997 526 S CA 0.542 58.442 58.200 -0.499 0.000 0.949 526 S CB -0.212 62.856 63.200 -0.220 0.000 0.766 526 S HN 0.366 nan 8.310 nan 0.000 0.517 527 V N 1.882 121.407 119.914 -0.649 0.000 2.546 527 V HA -0.177 3.942 4.120 -0.002 0.000 0.254 527 V C 2.408 178.197 176.094 -0.508 0.000 1.076 527 V CA 2.066 63.976 62.300 -0.649 0.000 1.087 527 V CB -0.883 30.326 31.823 -1.023 0.000 0.674 527 V HN 0.566 nan 8.190 nan 0.000 0.470 528 M N -0.949 118.340 119.600 -0.519 0.000 2.419 528 M HA 0.019 4.498 4.480 -0.002 0.000 0.264 528 M C 1.874 178.060 176.300 -0.190 0.000 1.082 528 M CA 1.226 56.348 55.300 -0.296 0.000 1.119 528 M CB -0.188 32.257 32.600 -0.259 0.000 1.398 528 M HN 0.297 nan 8.290 nan 0.000 0.453 529 L N -0.253 120.832 121.223 -0.230 0.000 2.265 529 L HA -0.168 4.171 4.340 -0.002 0.000 0.215 529 L C 2.014 178.799 176.870 -0.141 0.000 1.117 529 L CA 1.049 55.808 54.840 -0.135 0.000 0.782 529 L CB -0.725 41.269 42.059 -0.109 0.000 0.914 529 L HN 0.226 nan 8.230 nan 0.000 0.441 530 K N -0.799 119.474 120.400 -0.213 0.000 2.432 530 K HA -0.086 4.233 4.320 -0.002 0.000 0.196 530 K C 0.465 176.979 176.600 -0.143 0.000 1.038 530 K CA 0.110 56.213 56.287 -0.307 0.000 0.986 530 K CB -0.184 31.969 32.500 -0.578 0.000 0.782 530 K HN 0.223 nan 8.250 nan 0.000 0.485 531 H N 2.777 121.753 119.070 -0.157 0.000 3.160 531 H HA 0.026 4.581 4.556 -0.001 0.000 0.257 531 H C -0.772 174.501 175.328 -0.093 0.000 1.140 531 H CA 0.195 56.167 56.048 -0.127 0.000 1.492 531 H CB -0.201 29.497 29.762 -0.106 0.000 1.529 531 H HN 0.080 nan 8.280 nan 0.000 0.490 532 Q N 3.340 122.961 119.800 -0.298 0.000 2.479 532 Q HA 0.253 4.592 4.340 -0.002 0.000 0.276 532 Q C -1.116 174.741 176.000 -0.239 0.000 0.989 532 Q CA -1.000 54.622 55.803 -0.302 0.000 0.864 532 Q CB 0.449 29.092 28.738 -0.159 0.000 1.444 532 Q HN 0.536 nan 8.270 nan 0.000 0.388 533 C N 1.816 120.948 119.300 -0.280 0.000 2.679 533 C HA 0.130 4.589 4.460 -0.002 0.000 0.417 533 C C 2.031 176.966 174.990 -0.092 0.000 1.302 533 C CA 0.741 59.616 59.018 -0.238 0.000 1.973 533 C CB 0.090 27.561 27.740 -0.450 0.000 2.715 533 C HN 0.964 nan 8.230 nan 0.000 0.628 534 S N 2.235 117.905 115.700 -0.050 0.000 2.474 534 S HA -0.160 4.309 4.470 -0.002 0.000 0.235 534 S C 1.663 176.271 174.600 0.012 0.000 0.997 534 S CA 1.269 59.461 58.200 -0.013 0.000 0.949 534 S CB -0.968 62.230 63.200 -0.004 0.000 0.766 534 S HN 1.016 nan 8.310 nan 0.000 0.517 535 C N 1.004 120.329 119.300 0.042 0.000 2.448 535 C HA 0.492 4.951 4.460 -0.002 0.000 0.280 535 C C 2.226 177.243 174.990 0.045 0.000 1.398 535 C CA -0.394 58.660 59.018 0.060 0.000 1.774 535 C CB -1.810 25.995 27.740 0.108 0.000 1.888 535 C HN 0.834 nan 8.230 nan 0.000 0.519 536 G N 0.971 109.796 108.800 0.042 0.000 2.179 536 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.257 536 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.257 536 G C -0.325 174.589 174.900 0.024 0.000 1.010 536 G CA 0.760 45.872 45.100 0.020 0.000 0.736 536 G HN 0.711 nan 8.290 nan 0.000 0.513 537 D N 0.087 120.524 120.400 0.062 0.000 2.396 537 D HA 0.346 4.985 4.640 -0.002 0.000 0.225 537 D C 1.256 177.559 176.300 0.005 0.000 1.121 537 D CA -0.740 53.265 54.000 0.007 0.000 0.853 537 D CB 0.201 40.979 40.800 -0.035 0.000 1.043 537 D HN 0.039 nan 8.370 nan 0.000 0.500 538 N N 1.106 119.767 118.700 -0.066 0.000 2.515 538 N HA -0.121 4.618 4.740 -0.002 0.000 0.185 538 N C 1.667 177.085 175.510 -0.154 0.000 1.109 538 N CA 0.316 53.279 53.050 -0.144 0.000 0.903 538 N CB 0.177 38.431 38.487 -0.388 0.000 0.969 538 N HN 0.422 nan 8.380 nan 0.000 0.450 539 S N 0.999 116.624 115.700 -0.125 0.000 2.436 539 S HA -0.054 4.415 4.470 -0.002 0.000 0.228 539 S C 1.663 176.183 174.600 -0.133 0.000 1.014 539 S CA 0.162 58.300 58.200 -0.103 0.000 0.950 539 S CB 0.026 63.181 63.200 -0.075 0.000 0.784 539 S HN 0.455 nan 8.310 nan 0.000 0.504 540 R N -0.075 120.283 120.500 -0.236 0.000 2.290 540 R HA 0.247 4.586 4.340 -0.002 0.000 0.197 540 R C -0.228 175.795 176.300 -0.461 0.000 0.913 540 R CA 0.019 55.904 56.100 -0.358 0.000 1.040 540 R CB -0.240 29.796 30.300 -0.440 0.000 0.992 540 R HN 0.416 nan 8.270 nan 0.000 0.500 541 H N 1.349 120.395 119.070 -0.041 0.000 2.786 541 H HA 0.258 4.813 4.556 -0.001 0.000 0.284 541 H C -2.054 173.218 175.328 -0.094 0.000 1.104 541 H CA -2.601 53.408 56.048 -0.065 0.000 1.339 541 H CB 1.771 31.491 29.762 -0.069 0.000 1.427 541 H HN -0.066 nan 8.280 nan 0.000 0.497 542 P HA -0.144 nan 4.420 nan 0.000 0.216 542 P C 0.842 178.032 177.300 -0.184 0.000 1.150 542 P CA 1.037 64.038 63.100 -0.165 0.000 0.837 542 P CB 0.654 32.192 31.700 -0.269 0.000 0.786 543 E N 0.861 120.731 120.200 -0.549 0.000 1.892 543 E HA 0.030 4.379 4.350 -0.002 0.000 0.271 543 E C -0.347 176.111 176.600 -0.236 0.000 1.146 543 E CA -0.186 55.912 56.400 -0.504 0.000 1.096 543 E CB -0.742 28.405 29.700 -0.920 0.000 1.155 543 E HN 0.430 nan 8.360 nan 0.000 0.458 544 H N -0.877 118.123 119.070 -0.116 0.000 2.676 544 H HA 0.666 5.221 4.556 -0.002 0.000 0.352 544 H C 0.738 176.055 175.328 -0.018 0.000 1.193 544 H CA -0.320 55.683 56.048 -0.075 0.000 1.243 544 H CB 1.206 30.945 29.762 -0.038 0.000 1.751 544 H HN 0.025 nan 8.280 nan 0.000 0.567 545 A N 0.800 123.688 122.820 0.113 0.000 2.014 545 A HA 0.033 4.352 4.320 -0.002 0.000 0.218 545 A C 2.292 179.932 177.584 0.094 0.000 1.163 545 A CA 1.151 53.222 52.037 0.058 0.000 0.652 545 A CB -1.442 17.579 19.000 0.035 0.000 0.808 545 A HN 0.933 nan 8.150 nan 0.000 0.449 546 G N -0.247 108.707 108.800 0.257 0.000 2.479 546 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.220 546 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.220 546 G C 1.667 176.620 174.900 0.087 0.000 1.115 546 G CA 0.833 46.072 45.100 0.232 0.000 0.757 546 G HN 0.598 nan 8.290 nan 0.000 0.560 547 R N 0.274 120.693 120.500 -0.134 0.000 2.088 547 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 547 R C 2.679 179.031 176.300 0.087 0.000 1.136 547 R CA 1.912 57.979 56.100 -0.055 0.000 0.926 547 R CB -0.604 29.624 30.300 -0.121 0.000 0.837 547 R HN 0.632 nan 8.270 nan 0.000 0.429 548 I N -1.394 119.244 120.570 0.112 0.000 2.439 548 I HA -0.134 4.035 4.170 -0.002 0.000 0.251 548 I C 2.410 178.694 176.117 0.279 0.000 1.139 548 I CA 1.163 62.592 61.300 0.214 0.000 1.438 548 I CB -0.334 37.799 38.000 0.221 0.000 1.085 548 I HN 0.015 nan 8.210 nan 0.000 0.427 549 Q N 2.428 122.376 119.800 0.246 0.000 2.084 549 Q HA -0.208 4.132 4.340 -0.002 0.000 0.202 549 Q C 2.355 178.443 176.000 0.147 0.000 0.978 549 Q CA 2.932 58.862 55.803 0.212 0.000 0.844 549 Q CB -0.507 28.339 28.738 0.181 0.000 0.898 549 Q HN 0.769 nan 8.270 nan 0.000 0.426 550 S N -0.763 115.016 115.700 0.131 0.000 2.387 550 S HA -0.096 4.373 4.470 -0.002 0.000 0.226 550 S C 2.045 176.701 174.600 0.094 0.000 1.026 550 S CA 1.020 59.280 58.200 0.100 0.000 0.972 550 S CB -0.618 62.641 63.200 0.097 0.000 0.814 550 S HN 0.444 nan 8.310 nan 0.000 0.477 551 I N 0.480 121.129 120.570 0.131 0.000 2.127 551 I HA -0.194 3.975 4.170 -0.002 0.000 0.241 551 I C 2.560 178.766 176.117 0.149 0.000 1.075 551 I CA 1.836 63.230 61.300 0.156 0.000 1.334 551 I CB -0.395 37.746 38.000 0.235 0.000 1.040 551 I HN 0.477 nan 8.210 nan 0.000 0.405 552 W N 1.591 122.799 121.300 -0.154 0.000 2.338 552 W HA -0.296 4.364 4.660 -0.001 0.000 0.304 552 W C 2.896 179.293 176.519 -0.203 0.000 1.212 552 W CA 1.876 59.027 57.345 -0.324 0.000 1.264 552 W CB -0.057 28.887 29.460 -0.859 0.000 1.142 552 W HN 0.325 nan 8.180 nan 0.000 0.512 553 S N 0.368 116.038 115.700 -0.049 0.000 2.406 553 S HA -0.220 4.249 4.470 -0.002 0.000 0.228 553 S C 1.810 176.344 174.600 -0.109 0.000 1.020 553 S CA 1.158 59.292 58.200 -0.109 0.000 0.965 553 S CB -0.479 62.709 63.200 -0.020 0.000 0.798 553 S HN 0.255 nan 8.310 nan 0.000 0.488 554 R N 1.616 122.083 120.500 -0.055 0.000 2.105 554 R HA 0.110 4.449 4.340 -0.002 0.000 0.239 554 R C 2.093 178.343 176.300 -0.083 0.000 1.135 554 R CA 1.724 57.796 56.100 -0.048 0.000 0.967 554 R CB -1.074 29.221 30.300 -0.008 0.000 0.861 554 R HN 0.555 nan 8.270 nan 0.000 0.442 555 L N 0.115 121.265 121.223 -0.121 0.000 2.156 555 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 555 L C 2.531 179.264 176.870 -0.228 0.000 1.095 555 L CA 1.203 55.951 54.840 -0.153 0.000 0.770 555 L CB -0.566 41.398 42.059 -0.158 0.000 0.914 555 L HN 0.287 nan 8.230 nan 0.000 0.439 556 Q N 1.102 120.713 119.800 -0.316 0.000 2.016 556 Q HA -0.221 4.119 4.340 -0.002 0.000 0.200 556 Q C 1.957 177.862 176.000 -0.158 0.000 0.978 556 Q CA 1.831 57.469 55.803 -0.275 0.000 0.833 556 Q CB -0.139 28.412 28.738 -0.311 0.000 0.895 556 Q HN 0.421 nan 8.270 nan 0.000 0.427 557 E N -0.538 119.587 120.200 -0.125 0.000 2.097 557 E HA -0.186 4.163 4.350 -0.002 0.000 0.196 557 E C 1.621 178.181 176.600 -0.066 0.000 1.000 557 E CA 1.170 57.522 56.400 -0.080 0.000 0.804 557 E CB -0.000 29.663 29.700 -0.061 0.000 0.740 557 E HN 0.193 nan 8.360 nan 0.000 0.454 558 R N -0.763 119.696 120.500 -0.069 0.000 2.359 558 R HA 0.117 4.457 4.340 -0.002 0.000 0.231 558 R C 0.952 177.221 176.300 -0.051 0.000 0.913 558 R CA 0.691 56.761 56.100 -0.051 0.000 1.075 558 R CB 0.920 31.195 30.300 -0.042 0.000 1.087 558 R HN 0.321 nan 8.270 nan 0.000 0.515 559 G N 1.092 109.852 108.800 -0.068 0.000 2.143 559 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.249 559 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.249 559 G C 0.740 175.605 174.900 -0.057 0.000 0.981 559 G CA 0.271 45.335 45.100 -0.061 0.000 0.665 559 G HN 0.333 nan 8.290 nan 0.000 0.528 560 L N -0.833 120.350 121.223 -0.067 0.000 2.249 560 L HA 0.231 4.570 4.340 -0.002 0.000 0.207 560 L C 2.986 179.819 176.870 -0.062 0.000 1.090 560 L CA 0.693 55.507 54.840 -0.043 0.000 0.802 560 L CB -0.374 41.674 42.059 -0.018 0.000 0.947 560 L HN 0.146 nan 8.230 nan 0.000 0.453 561 R N 0.194 120.609 120.500 -0.142 0.000 2.091 561 R HA -0.126 4.213 4.340 -0.002 0.000 0.238 561 R C 2.402 178.643 176.300 -0.099 0.000 1.136 561 R CA 1.645 57.629 56.100 -0.193 0.000 0.959 561 R CB -0.431 29.626 30.300 -0.406 0.000 0.856 561 R HN 0.305 nan 8.270 nan 0.000 0.437 562 S N 1.225 116.875 115.700 -0.083 0.000 2.420 562 S HA -0.184 4.285 4.470 -0.002 0.000 0.237 562 S C 1.572 176.165 174.600 -0.012 0.000 1.023 562 S CA 1.307 59.482 58.200 -0.042 0.000 0.991 562 S CB -0.107 63.070 63.200 -0.039 0.000 0.792 562 S HN 0.474 nan 8.310 nan 0.000 0.488 563 Q N -0.888 118.909 119.800 -0.005 0.000 2.319 563 Q HA 0.200 4.539 4.340 -0.002 0.000 0.209 563 Q C 0.036 176.057 176.000 0.035 0.000 0.884 563 Q CA 0.045 55.857 55.803 0.015 0.000 0.938 563 Q CB 0.335 29.082 28.738 0.016 0.000 1.098 563 Q HN 0.456 nan 8.270 nan 0.000 0.517 564 C N 1.186 120.510 119.300 0.041 0.000 2.399 564 C HA 0.357 4.816 4.460 -0.002 0.000 0.348 564 C C 0.427 175.465 174.990 0.080 0.000 1.183 564 C CA -0.985 58.076 59.018 0.072 0.000 2.023 564 C CB 1.277 29.075 27.740 0.097 0.000 2.361 564 C HN 0.312 nan 8.230 nan 0.000 0.521 565 E N 0.834 121.090 120.200 0.095 0.000 2.159 565 E HA 0.191 4.540 4.350 -0.002 0.000 0.272 565 E C -0.831 175.856 176.600 0.145 0.000 1.138 565 E CA 0.049 56.511 56.400 0.103 0.000 0.915 565 E CB -0.158 29.598 29.700 0.093 0.000 1.028 565 E HN 0.649 nan 8.360 nan 0.000 0.423 566 C N 6.368 125.768 119.300 0.167 0.000 2.394 566 C HA 0.447 4.906 4.460 -0.002 0.000 0.362 566 C C 0.034 175.162 174.990 0.230 0.000 1.268 566 C CA -0.701 58.478 59.018 0.268 0.000 1.828 566 C CB -1.244 26.697 27.740 0.334 0.000 2.442 566 C HN 0.674 nan 8.230 nan 0.000 0.549 567 L N 3.404 124.756 121.223 0.215 0.000 2.301 567 L HA 0.599 4.938 4.340 -0.002 0.000 0.264 567 L C 1.175 178.122 176.870 0.128 0.000 1.016 567 L CA -0.636 54.291 54.840 0.145 0.000 0.821 567 L CB 1.188 43.309 42.059 0.102 0.000 1.346 567 L HN 0.625 nan 8.230 nan 0.000 0.429 568 R N 0.576 121.147 120.500 0.119 0.000 2.195 568 R HA 0.378 4.717 4.340 -0.002 0.000 0.197 568 R C 0.677 177.105 176.300 0.214 0.000 0.990 568 R CA 0.406 56.605 56.100 0.165 0.000 1.048 568 R CB 0.366 30.791 30.300 0.208 0.000 0.997 568 R HN 0.898 nan 8.270 nan 0.000 0.502 569 G N 2.056 110.872 108.800 0.026 0.000 2.568 569 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.222 569 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.222 569 G C -0.963 173.578 174.900 -0.599 0.000 1.321 569 G CA -0.173 44.776 45.100 -0.252 0.000 0.893 569 G HN 0.448 nan 8.290 nan 0.000 0.569 570 R N -1.230 118.529 120.500 -1.235 0.000 2.712 570 R HA 0.596 4.935 4.340 -0.002 0.000 0.272 570 R C -0.945 174.543 176.300 -1.354 0.000 1.032 570 R CA -1.047 54.230 56.100 -1.370 0.000 0.874 570 R CB 0.830 30.781 30.300 -0.581 0.000 1.256 570 R HN 0.555 nan 8.270 nan 0.000 0.468 571 K N 1.217 121.124 120.400 -0.822 0.000 2.383 571 K HA 0.254 4.573 4.320 -0.002 0.000 0.286 571 K C 0.112 176.549 176.600 -0.271 0.000 1.051 571 K CA 0.239 56.341 56.287 -0.308 0.000 0.974 571 K CB 1.141 33.624 32.500 -0.028 0.000 0.968 571 K HN 0.621 nan 8.250 nan 0.000 0.475 572 A N 2.932 125.611 122.820 -0.236 0.000 2.565 572 A HA 0.027 4.346 4.320 -0.002 0.000 0.237 572 A C 0.491 177.973 177.584 -0.169 0.000 1.053 572 A CA -0.099 51.817 52.037 -0.202 0.000 0.755 572 A CB 0.035 18.921 19.000 -0.191 0.000 0.980 572 A HN 0.797 nan 8.150 nan 0.000 0.506 573 S N 1.940 117.551 115.700 -0.149 0.000 2.593 573 S HA 0.260 4.729 4.470 -0.002 0.000 0.269 573 S C 0.932 175.461 174.600 -0.118 0.000 1.334 573 S CA -0.568 57.563 58.200 -0.114 0.000 1.015 573 S CB 0.412 63.554 63.200 -0.096 0.000 0.912 573 S HN 0.529 nan 8.310 nan 0.000 0.541 574 L N 1.253 122.421 121.223 -0.091 0.000 2.187 574 L HA -0.018 4.321 4.340 -0.002 0.000 0.213 574 L C 2.420 179.256 176.870 -0.057 0.000 1.100 574 L CA 1.701 56.492 54.840 -0.082 0.000 0.765 574 L CB -1.652 40.381 42.059 -0.044 0.000 0.904 574 L HN 0.730 nan 8.230 nan 0.000 0.437 575 E N -0.563 119.609 120.200 -0.047 0.000 2.107 575 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 575 E C 2.147 178.731 176.600 -0.026 0.000 0.982 575 E CA 0.822 57.206 56.400 -0.027 0.000 0.809 575 E CB -0.166 29.519 29.700 -0.026 0.000 0.756 575 E HN 0.487 nan 8.360 nan 0.000 0.459 576 E N 0.312 120.481 120.200 -0.052 0.000 2.077 576 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 576 E C 2.025 178.609 176.600 -0.026 0.000 0.989 576 E CA 0.788 57.162 56.400 -0.044 0.000 0.800 576 E CB -0.154 29.498 29.700 -0.080 0.000 0.746 576 E HN 0.209 nan 8.360 nan 0.000 0.452 577 L N 0.745 121.924 121.223 -0.073 0.000 2.083 577 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 577 L C 2.509 179.437 176.870 0.097 0.000 1.083 577 L CA 1.110 55.922 54.840 -0.047 0.000 0.752 577 L CB -0.350 41.539 42.059 -0.283 0.000 0.899 577 L HN 0.150 nan 8.230 nan 0.000 0.433 578 Q N -0.324 119.508 119.800 0.054 0.000 2.436 578 Q HA -0.133 4.206 4.340 -0.002 0.000 0.209 578 Q C 2.326 178.367 176.000 0.067 0.000 0.965 578 Q CA 1.323 57.173 55.803 0.079 0.000 0.910 578 Q CB 0.068 28.835 28.738 0.048 0.000 0.980 578 Q HN 0.619 nan 8.270 nan 0.000 0.491 579 S N -1.528 114.199 115.700 0.043 0.000 2.481 579 S HA -0.035 4.434 4.470 -0.002 0.000 0.231 579 S C 1.634 176.225 174.600 -0.016 0.000 0.996 579 S CA 0.706 58.920 58.200 0.024 0.000 0.942 579 S CB 0.260 63.480 63.200 0.033 0.000 0.768 579 S HN 0.131 nan 8.310 nan 0.000 0.520 580 V N 0.397 120.284 119.914 -0.044 0.000 3.090 580 V HA 0.267 4.386 4.120 -0.002 0.000 0.237 580 V C 0.565 176.541 176.094 -0.197 0.000 1.209 580 V CA 0.207 62.372 62.300 -0.226 0.000 1.209 580 V CB -0.126 31.455 31.823 -0.403 0.000 0.971 580 V HN 0.530 nan 8.190 nan 0.000 0.477 581 H N 0.414 119.527 119.070 0.071 0.000 2.567 581 H HA 0.513 5.068 4.556 -0.002 0.000 0.345 581 H C 0.245 175.452 175.328 -0.201 0.000 1.169 581 H CA 0.238 56.226 56.048 -0.100 0.000 1.227 581 H CB 1.758 31.525 29.762 0.010 0.000 1.607 581 H HN 0.369 nan 8.280 nan 0.000 0.534 582 S N 0.611 115.987 115.700 -0.539 0.000 2.596 582 S HA 0.003 4.472 4.470 -0.002 0.000 0.260 582 S C 1.090 175.698 174.600 0.014 0.000 1.336 582 S CA -0.375 57.635 58.200 -0.318 0.000 0.993 582 S CB 0.965 63.922 63.200 -0.404 0.000 0.923 582 S HN 0.705 nan 8.310 nan 0.000 0.567 583 E N 0.367 120.590 120.200 0.038 0.000 2.072 583 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 583 E C 2.323 178.947 176.600 0.040 0.000 0.985 583 E CA 0.817 57.245 56.400 0.048 0.000 0.801 583 E CB -0.139 29.582 29.700 0.036 0.000 0.750 583 E HN 0.647 nan 8.360 nan 0.000 0.452 584 R N 0.082 120.597 120.500 0.025 0.000 2.073 584 R HA -0.199 4.140 4.340 -0.002 0.000 0.234 584 R C 2.324 178.621 176.300 -0.005 0.000 1.134 584 R CA 1.773 57.869 56.100 -0.006 0.000 0.952 584 R CB -0.241 30.051 30.300 -0.014 0.000 0.850 584 R HN 0.252 nan 8.270 nan 0.000 0.433 585 H N -0.432 118.628 119.070 -0.016 0.000 2.352 585 H HA -0.091 4.464 4.556 -0.002 0.000 0.299 585 H C 1.855 177.293 175.328 0.183 0.000 1.097 585 H CA 2.132 58.229 56.048 0.083 0.000 1.311 585 H CB 0.043 29.877 29.762 0.120 0.000 1.377 585 H HN 0.008 nan 8.280 nan 0.000 0.504 586 V N 0.459 120.544 119.914 0.285 0.000 2.358 586 V HA -0.217 3.903 4.120 -0.002 0.000 0.246 586 V C 2.566 178.736 176.094 0.126 0.000 1.047 586 V CA 1.664 64.121 62.300 0.261 0.000 1.035 586 V CB -0.479 31.433 31.823 0.148 0.000 0.658 586 V HN 0.429 nan 8.190 nan 0.000 0.452 587 L N -0.903 120.339 121.223 0.033 0.000 2.093 587 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 587 L C 2.412 179.218 176.870 -0.107 0.000 1.085 587 L CA 1.017 55.843 54.840 -0.024 0.000 0.755 587 L CB -0.477 41.560 42.059 -0.037 0.000 0.904 587 L HN 0.338 nan 8.230 nan 0.000 0.435 588 L N -0.869 120.196 121.223 -0.263 0.000 2.044 588 L HA -0.182 4.157 4.340 -0.002 0.000 0.205 588 L C 1.857 178.339 176.870 -0.647 0.000 1.075 588 L CA 1.992 56.484 54.840 -0.579 0.000 0.747 588 L CB -0.475 41.000 42.059 -0.974 0.000 0.903 588 L HN 0.158 nan 8.230 nan 0.000 0.435 589 Y N -1.764 118.426 120.300 -0.182 0.000 2.458 589 Y HA 0.380 4.929 4.550 -0.001 0.000 0.256 589 Y C 2.104 178.231 175.900 0.378 0.000 1.159 589 Y CA 0.246 58.269 58.100 -0.129 0.000 1.261 589 Y CB -0.385 37.727 38.460 -0.582 0.000 1.119 589 Y HN 0.117 nan 8.280 nan 0.000 0.524 590 G N -0.295 108.755 108.800 0.417 0.000 2.656 590 G HA2 0.070 4.029 3.960 -0.002 0.000 0.211 590 G HA3 0.070 4.029 3.960 -0.002 0.000 0.211 590 G C 0.573 175.576 174.900 0.171 0.000 1.137 590 G CA 0.710 46.002 45.100 0.320 0.000 0.802 590 G HN 0.287 nan 8.290 nan 0.000 0.527 591 T N -2.468 112.166 114.554 0.134 0.000 2.924 591 T HA 0.436 4.785 4.350 -0.002 0.000 0.291 591 T C 0.521 175.287 174.700 0.109 0.000 1.045 591 T CA -0.855 61.295 62.100 0.083 0.000 1.015 591 T CB 2.338 71.228 68.868 0.036 0.000 1.103 591 T HN -0.079 nan 8.240 nan 0.000 0.496 592 N N 1.490 120.236 118.700 0.075 0.000 2.119 592 N HA 0.154 4.893 4.740 -0.002 0.000 0.190 592 N C -1.461 174.092 175.510 0.072 0.000 1.068 592 N CA 0.692 53.792 53.050 0.083 0.000 0.872 592 N CB -1.573 36.922 38.487 0.014 0.000 1.053 592 N HN 0.559 nan 8.380 nan 0.000 0.447 617 P HA -0.212 nan 4.420 nan 0.000 0.220 617 P C 1.535 178.861 177.300 0.043 0.000 1.155 617 P CA 1.845 64.969 63.100 0.039 0.000 0.880 617 P CB -0.108 31.610 31.700 0.030 0.000 0.790 618 C N -3.282 116.058 119.300 0.066 0.000 2.491 618 C HA 0.527 4.986 4.460 -0.002 0.000 0.277 618 C C 2.100 177.128 174.990 0.063 0.000 1.455 618 C CA 0.075 59.135 59.018 0.070 0.000 1.758 618 C CB -1.404 26.410 27.740 0.124 0.000 1.745 618 C HN 0.488 nan 8.230 nan 0.000 0.558 619 G N 0.134 108.969 108.800 0.058 0.000 2.258 619 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.233 619 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.233 619 G C 0.570 175.502 174.900 0.053 0.000 1.006 619 G CA 0.186 45.315 45.100 0.048 0.000 0.620 619 G HN 1.225 nan 8.290 nan 0.000 0.511 620 G N -0.362 108.479 108.800 0.068 0.000 2.636 620 G HA2 0.548 4.507 3.960 -0.002 0.000 0.246 620 G HA3 0.548 4.507 3.960 -0.002 0.000 0.246 620 G C 0.297 175.244 174.900 0.078 0.000 1.216 620 G CA 0.400 45.536 45.100 0.060 0.000 0.854 620 G HN 1.002 nan 8.290 nan 0.000 0.572 621 V N 0.146 120.118 119.914 0.097 0.000 2.644 621 V HA 0.755 4.874 4.120 -0.002 0.000 0.295 621 V C 0.981 177.193 176.094 0.196 0.000 1.053 621 V CA 0.443 62.832 62.300 0.148 0.000 0.987 621 V CB 1.191 33.133 31.823 0.198 0.000 1.006 621 V HN 1.116 nan 8.190 nan 0.000 0.472 622 G N 0.832 109.746 108.800 0.190 0.000 2.695 622 G HA2 0.513 4.472 3.960 -0.002 0.000 0.290 622 G HA3 0.513 4.472 3.960 -0.002 0.000 0.290 622 G C 0.278 175.275 174.900 0.161 0.000 1.410 622 G CA 0.171 45.398 45.100 0.212 0.000 0.844 622 G HN 0.841 nan 8.290 nan 0.000 0.478 623 V N -1.721 118.287 119.914 0.157 0.000 2.599 623 V HA 0.318 4.437 4.120 -0.002 0.000 0.245 623 V C 0.450 176.556 176.094 0.020 0.000 1.046 623 V CA 2.210 64.546 62.300 0.060 0.000 1.065 623 V CB -0.510 31.320 31.823 0.013 0.000 0.703 623 V HN 0.884 nan 8.190 nan 0.000 0.464 624 D N -2.006 118.407 120.400 0.021 0.000 2.825 624 D HA 0.242 4.881 4.640 -0.002 0.000 0.327 624 D C 0.851 177.167 176.300 0.027 0.000 1.277 624 D CA 0.403 54.405 54.000 0.003 0.000 0.950 624 D CB 0.587 41.364 40.800 -0.039 0.000 1.438 624 D HN 0.101 nan 8.370 nan 0.000 0.526 625 T N -2.868 111.692 114.554 0.010 0.000 2.881 625 T HA -0.114 4.235 4.350 -0.002 0.000 0.270 625 T C 0.716 175.461 174.700 0.075 0.000 1.068 625 T CA 1.509 63.632 62.100 0.037 0.000 1.131 625 T CB -0.365 68.508 68.868 0.008 0.000 0.871 625 T HN 0.352 nan 8.240 nan 0.000 0.479 626 D N 1.332 121.740 120.400 0.014 0.000 2.262 626 D HA 0.051 4.690 4.640 -0.002 0.000 0.212 626 D C 0.471 176.947 176.300 0.292 0.000 0.964 626 D CA 0.801 54.858 54.000 0.095 0.000 0.875 626 D CB -0.182 40.381 40.800 -0.396 0.000 0.996 626 D HN 0.389 nan 8.370 nan 0.000 0.497 627 T N 2.263 116.893 114.554 0.127 0.000 2.747 627 T HA 0.289 4.638 4.350 -0.002 0.000 0.301 627 T C 0.445 175.303 174.700 0.264 0.000 0.952 627 T CA -0.596 61.599 62.100 0.157 0.000 0.983 627 T CB 0.955 69.734 68.868 -0.148 0.000 0.930 627 T HN -0.202 nan 8.240 nan 0.000 0.494 628 I N 2.770 123.542 120.570 0.336 0.000 2.696 628 I HA 0.216 4.385 4.170 -0.002 0.000 0.284 628 I C -0.054 176.416 176.117 0.589 0.000 1.129 628 I CA -1.266 60.195 61.300 0.268 0.000 1.410 628 I CB 0.447 38.398 38.000 -0.082 0.000 1.399 628 I HN 0.677 nan 8.210 nan 0.000 0.579 629 W N 7.231 128.625 121.300 0.156 0.000 2.453 629 W HA 0.254 4.913 4.660 -0.003 0.000 0.310 629 W C -0.512 176.037 176.519 0.051 0.000 1.000 629 W CA -0.806 56.621 57.345 0.136 0.000 1.367 629 W CB 1.145 30.685 29.460 0.134 0.000 1.269 629 W HN 0.441 nan 8.180 nan 0.000 0.418 630 N N 3.376 121.869 118.700 -0.344 0.000 2.430 630 N HA -0.012 4.727 4.740 -0.002 0.000 0.265 630 N C 0.732 175.860 175.510 -0.637 0.000 1.100 630 N CA 0.659 53.498 53.050 -0.351 0.000 0.961 630 N CB 1.128 39.499 38.487 -0.193 0.000 1.075 630 N HN 0.520 nan 8.380 nan 0.000 0.478 631 E N 2.736 122.719 120.200 -0.362 0.000 2.338 631 E HA -0.055 4.294 4.350 -0.002 0.000 0.197 631 E C 0.988 177.401 176.600 -0.312 0.000 1.007 631 E CA 0.757 56.999 56.400 -0.262 0.000 0.849 631 E CB 0.410 30.073 29.700 -0.062 0.000 0.774 631 E HN 0.631 nan 8.360 nan 0.000 0.506 632 L N -0.958 119.986 121.223 -0.465 0.000 2.577 632 L HA 0.095 4.434 4.340 -0.002 0.000 0.225 632 L C 1.635 178.096 176.870 -0.682 0.000 1.053 632 L CA 0.299 54.779 54.840 -0.600 0.000 0.866 632 L CB 0.265 41.800 42.059 -0.873 0.000 1.132 632 L HN 0.205 nan 8.230 nan 0.000 0.486 633 H N -2.241 116.653 119.070 -0.293 0.000 3.017 633 H HA 0.268 4.824 4.556 -0.001 0.000 0.255 633 H C 2.158 177.269 175.328 -0.362 0.000 0.990 633 H CA 0.268 56.155 56.048 -0.268 0.000 1.205 633 H CB 0.659 30.299 29.762 -0.203 0.000 1.460 633 H HN 0.036 nan 8.280 nan 0.000 0.478 634 S N 0.841 116.216 115.700 -0.541 0.000 2.348 634 S HA -0.189 4.280 4.470 -0.002 0.000 0.221 634 S C 2.345 176.513 174.600 -0.720 0.000 1.033 634 S CA 1.482 59.224 58.200 -0.762 0.000 1.010 634 S CB -0.151 62.273 63.200 -1.294 0.000 0.891 634 S HN 0.385 nan 8.310 nan 0.000 0.442 635 S N 1.793 117.068 115.700 -0.708 0.000 2.378 635 S HA -0.267 4.202 4.470 -0.002 0.000 0.229 635 S C 1.611 176.209 174.600 -0.003 0.000 1.052 635 S CA 2.126 60.274 58.200 -0.086 0.000 1.084 635 S CB -0.795 62.465 63.200 0.101 0.000 0.950 635 S HN 0.627 nan 8.310 nan 0.000 0.440 636 N N 0.683 119.350 118.700 -0.056 0.000 2.188 636 N HA 0.017 4.756 4.740 -0.002 0.000 0.184 636 N C 2.030 177.583 175.510 0.071 0.000 1.018 636 N CA 1.057 54.127 53.050 0.032 0.000 0.858 636 N CB -0.332 38.157 38.487 0.004 0.000 0.989 636 N HN 0.507 nan 8.380 nan 0.000 0.426 637 A N 1.061 123.860 122.820 -0.035 0.000 1.898 637 A HA 0.064 4.383 4.320 -0.002 0.000 0.216 637 A C 2.307 179.923 177.584 0.054 0.000 1.181 637 A CA 1.533 53.558 52.037 -0.021 0.000 0.620 637 A CB -0.800 18.141 19.000 -0.099 0.000 0.819 637 A HN 0.329 nan 8.150 nan 0.000 0.442 638 A N -0.006 122.810 122.820 -0.007 0.000 1.877 638 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 638 A C 2.226 180.000 177.584 0.317 0.000 1.186 638 A CA 1.504 53.638 52.037 0.162 0.000 0.620 638 A CB -0.477 18.578 19.000 0.092 0.000 0.822 638 A HN 0.530 nan 8.150 nan 0.000 0.443 639 R N -1.782 118.873 120.500 0.258 0.000 2.120 639 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 639 R C 2.128 178.474 176.300 0.076 0.000 1.123 639 R CA 1.272 57.429 56.100 0.095 0.000 0.975 639 R CB -0.289 30.034 30.300 0.038 0.000 0.866 639 R HN 0.827 nan 8.270 nan 0.000 0.446 640 W N 1.119 122.401 121.300 -0.031 0.000 2.379 640 W HA -0.136 4.523 4.660 -0.003 0.000 0.307 640 W C 2.143 178.633 176.519 -0.048 0.000 1.200 640 W CA 1.619 58.927 57.345 -0.061 0.000 1.297 640 W CB -0.229 29.171 29.460 -0.099 0.000 1.140 640 W HN 0.160 nan 8.180 nan 0.000 0.507 641 A N 0.596 123.533 122.820 0.196 0.000 1.908 641 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 641 A C 2.090 179.704 177.584 0.049 0.000 1.181 641 A CA 2.795 54.901 52.037 0.116 0.000 0.627 641 A CB -1.187 17.896 19.000 0.139 0.000 0.818 641 A HN 0.270 nan 8.150 nan 0.000 0.445 642 A N -0.792 122.062 122.820 0.056 0.000 1.898 642 A HA 0.256 4.575 4.320 -0.002 0.000 0.214 642 A C 2.418 179.963 177.584 -0.065 0.000 1.183 642 A CA 1.586 53.644 52.037 0.036 0.000 0.622 642 A CB -1.328 17.715 19.000 0.071 0.000 0.824 642 A HN 0.737 nan 8.150 nan 0.000 0.444 643 G N -0.501 108.197 108.800 -0.170 0.000 2.450 643 G HA2 -0.145 3.815 3.960 -0.002 0.000 0.220 643 G HA3 -0.145 3.815 3.960 -0.002 0.000 0.220 643 G C 1.749 176.483 174.900 -0.278 0.000 1.130 643 G CA 1.409 46.347 45.100 -0.270 0.000 0.760 643 G HN 0.484 nan 8.290 nan 0.000 0.557 644 S N -0.207 115.322 115.700 -0.286 0.000 2.371 644 S HA -0.044 4.425 4.470 -0.002 0.000 0.224 644 S C 2.513 177.066 174.600 -0.077 0.000 1.029 644 S CA 0.936 59.007 58.200 -0.215 0.000 0.978 644 S CB -0.122 62.969 63.200 -0.181 0.000 0.833 644 S HN 0.193 nan 8.310 nan 0.000 0.466 645 V N 2.052 121.949 119.914 -0.028 0.000 2.307 645 V HA -0.180 3.939 4.120 -0.002 0.000 0.245 645 V C 2.541 178.670 176.094 0.058 0.000 1.045 645 V CA 2.097 64.418 62.300 0.034 0.000 1.024 645 V CB -1.489 30.371 31.823 0.061 0.000 0.651 645 V HN 0.483 nan 8.190 nan 0.000 0.449 646 T N -0.223 114.357 114.554 0.044 0.000 2.635 646 T HA -0.311 4.038 4.350 -0.002 0.000 0.267 646 T C 1.692 176.451 174.700 0.098 0.000 1.040 646 T CA 2.240 64.395 62.100 0.091 0.000 1.156 646 T CB -0.494 68.368 68.868 -0.010 0.000 0.863 646 T HN 0.628 nan 8.240 nan 0.000 0.430 647 D N 0.542 120.913 120.400 -0.049 0.000 2.103 647 D HA -0.125 4.514 4.640 -0.002 0.000 0.190 647 D C 1.998 178.338 176.300 0.068 0.000 0.997 647 D CA 0.955 54.919 54.000 -0.059 0.000 0.833 647 D CB -0.343 40.383 40.800 -0.123 0.000 0.961 647 D HN 0.188 nan 8.370 nan 0.000 0.447 648 L N 0.198 121.459 121.223 0.064 0.000 2.083 648 L HA 0.012 4.351 4.340 -0.002 0.000 0.209 648 L C 2.048 178.995 176.870 0.128 0.000 1.083 648 L CA 2.049 56.946 54.840 0.094 0.000 0.752 648 L CB -0.903 41.207 42.059 0.085 0.000 0.899 648 L HN 0.115 nan 8.230 nan 0.000 0.433 649 A N -1.042 121.871 122.820 0.155 0.000 1.902 649 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 649 A C 2.101 179.770 177.584 0.141 0.000 1.181 649 A CA 1.784 53.905 52.037 0.140 0.000 0.623 649 A CB -1.034 18.056 19.000 0.150 0.000 0.818 649 A HN 0.452 nan 8.150 nan 0.000 0.443 650 F N 0.424 120.379 119.950 0.008 0.000 2.186 650 F HA -0.084 4.443 4.527 -0.001 0.000 0.299 650 F C 2.343 178.149 175.800 0.010 0.000 1.090 650 F CA 1.657 59.660 58.000 0.005 0.000 1.307 650 F CB -0.056 38.941 39.000 -0.005 0.000 1.019 650 F HN 0.150 nan 8.300 nan 0.000 0.489 651 K N -0.286 120.232 120.400 0.197 0.000 2.057 651 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 651 K C 2.083 178.731 176.600 0.079 0.000 1.050 651 K CA 1.458 57.816 56.287 0.118 0.000 0.935 651 K CB -0.681 31.879 32.500 0.100 0.000 0.715 651 K HN 0.102 nan 8.250 nan 0.000 0.439 652 V N 1.717 121.676 119.914 0.075 0.000 2.295 652 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 652 V C 2.448 178.553 176.094 0.019 0.000 1.049 652 V CA 2.112 64.443 62.300 0.051 0.000 1.024 652 V CB -0.760 31.098 31.823 0.058 0.000 0.648 652 V HN 0.351 nan 8.190 nan 0.000 0.447 653 A N -0.681 122.131 122.820 -0.014 0.000 1.933 653 A HA -0.204 4.116 4.320 -0.002 0.000 0.218 653 A C 2.431 179.988 177.584 -0.045 0.000 1.175 653 A CA 2.174 54.173 52.037 -0.063 0.000 0.628 653 A CB -0.641 18.260 19.000 -0.166 0.000 0.814 653 A HN 0.494 nan 8.150 nan 0.000 0.444 654 S N -1.965 113.727 115.700 -0.014 0.000 2.481 654 S HA 0.007 4.476 4.470 -0.002 0.000 0.231 654 S C 0.931 175.540 174.600 0.015 0.000 0.996 654 S CA 1.027 59.232 58.200 0.008 0.000 0.942 654 S CB -0.068 63.160 63.200 0.048 0.000 0.768 654 S HN 0.532 nan 8.310 nan 0.000 0.520 655 R N -0.441 120.070 120.500 0.019 0.000 3.408 655 R HA -0.136 4.203 4.340 -0.002 0.000 0.494 655 R C 0.847 177.167 176.300 0.033 0.000 0.800 655 R CA 1.281 57.394 56.100 0.023 0.000 1.331 655 R CB -2.039 28.271 30.300 0.016 0.000 2.035 655 R HN 0.542 nan 8.270 nan 0.000 0.464 656 E N -0.264 119.960 120.200 0.041 0.000 2.110 656 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 656 E C -0.286 176.345 176.600 0.052 0.000 0.988 656 E CA 1.011 57.440 56.400 0.047 0.000 0.804 656 E CB 0.171 29.905 29.700 0.056 0.000 0.745 656 E HN 0.060 nan 8.360 nan 0.000 0.458 657 L N -0.170 121.087 121.223 0.057 0.000 2.370 657 L HA 0.238 4.577 4.340 -0.002 0.000 0.266 657 L C 0.676 177.581 176.870 0.059 0.000 1.002 657 L CA -0.214 54.664 54.840 0.064 0.000 0.818 657 L CB 1.709 43.815 42.059 0.078 0.000 1.325 657 L HN -0.231 nan 8.230 nan 0.000 0.418 658 K N 1.330 121.766 120.400 0.061 0.000 2.007 658 K HA -0.035 4.284 4.320 -0.002 0.000 0.206 658 K C 0.104 176.743 176.600 0.065 0.000 1.047 658 K CA 1.518 57.839 56.287 0.057 0.000 0.937 658 K CB 0.321 32.855 32.500 0.057 0.000 0.718 658 K HN 0.905 nan 8.250 nan 0.000 0.438 659 N N -2.514 116.235 118.700 0.082 0.000 3.526 659 N HA 0.483 5.222 4.740 -0.002 0.000 0.328 659 N C -0.647 174.938 175.510 0.126 0.000 1.601 659 N CA -0.276 52.833 53.050 0.097 0.000 0.834 659 N CB 1.047 39.591 38.487 0.096 0.000 1.983 659 N HN 0.126 nan 8.380 nan 0.000 0.579 660 G N -2.023 106.873 108.800 0.159 0.000 2.341 660 G HA2 0.387 4.346 3.960 -0.002 0.000 0.293 660 G HA3 0.387 4.346 3.960 -0.002 0.000 0.293 660 G C -2.253 172.839 174.900 0.320 0.000 1.298 660 G CA -0.909 44.322 45.100 0.219 0.000 0.868 660 G HN 0.816 nan 8.290 nan 0.000 0.540 661 F N 0.667 120.706 119.950 0.148 0.000 2.585 661 F HA 0.648 5.175 4.527 -0.001 0.000 0.319 661 F C -0.043 175.865 175.800 0.181 0.000 1.165 661 F CA -0.732 57.370 58.000 0.170 0.000 0.949 661 F CB 1.703 40.825 39.000 0.203 0.000 1.218 661 F HN 0.926 nan 8.300 nan 0.000 0.453 662 A N 5.904 128.723 122.820 -0.002 0.000 2.260 662 A HA 0.572 4.891 4.320 -0.002 0.000 0.312 662 A C -0.929 176.388 177.584 -0.445 0.000 1.321 662 A CA -0.517 51.421 52.037 -0.165 0.000 0.928 662 A CB 0.745 19.745 19.000 0.001 0.000 1.158 662 A HN 0.569 nan 8.150 nan 0.000 0.542 663 V N 5.122 124.772 119.914 -0.439 0.000 2.162 663 V HA 0.263 4.382 4.120 -0.002 0.000 0.255 663 V C 0.286 176.341 176.094 -0.066 0.000 1.304 663 V CA -0.104 62.003 62.300 -0.322 0.000 1.198 663 V CB -0.450 31.294 31.823 -0.132 0.000 1.333 663 V HN 0.720 nan 8.190 nan 0.000 0.493 664 V N 2.771 122.667 119.914 -0.029 0.000 2.815 664 V HA 0.926 5.045 4.120 -0.002 0.000 0.314 664 V C -0.335 175.794 176.094 0.059 0.000 1.064 664 V CA -1.019 61.292 62.300 0.019 0.000 0.952 664 V CB 2.019 33.868 31.823 0.043 0.000 1.020 664 V HN 0.883 nan 8.190 nan 0.000 0.439 665 R N 1.924 122.459 120.500 0.058 0.000 2.710 665 R HA 0.682 5.021 4.340 -0.002 0.000 0.270 665 R C -3.256 173.096 176.300 0.086 0.000 1.021 665 R CA -1.653 54.502 56.100 0.093 0.000 0.889 665 R CB 1.843 32.199 30.300 0.093 0.000 1.243 665 R HN 0.513 nan 8.270 nan 0.000 0.464 666 P HA 0.159 nan 4.420 nan 0.000 0.272 666 P C -2.349 175.059 177.300 0.179 0.000 1.230 666 P CA -1.038 62.163 63.100 0.169 0.000 0.788 666 P CB 0.161 31.964 31.700 0.171 0.000 0.949 667 P HA 0.075 nan 4.420 nan 0.000 0.275 667 P C 0.593 178.007 177.300 0.191 0.000 1.270 667 P CA 0.219 63.428 63.100 0.183 0.000 0.791 667 P CB 0.250 32.080 31.700 0.216 0.000 1.089 668 G N -1.570 107.339 108.800 0.181 0.000 2.649 668 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.199 668 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.199 668 G C 1.141 176.148 174.900 0.178 0.000 1.085 668 G CA 0.400 45.613 45.100 0.188 0.000 0.804 668 G HN 0.730 nan 8.290 nan 0.000 0.671 669 H N -1.346 117.693 119.070 -0.052 0.000 2.521 669 H HA 0.094 4.649 4.556 -0.002 0.000 0.286 669 H C 1.808 176.998 175.328 -0.230 0.000 1.034 669 H CA 1.055 57.015 56.048 -0.147 0.000 1.278 669 H CB -0.123 29.541 29.762 -0.164 0.000 1.386 669 H HN 0.302 nan 8.280 nan 0.000 0.567 670 H N 0.713 119.716 119.070 -0.111 0.000 2.551 670 H HA 0.377 4.932 4.556 -0.002 0.000 0.266 670 H C 0.814 176.070 175.328 -0.119 0.000 0.964 670 H CA 0.458 56.384 56.048 -0.204 0.000 1.180 670 H CB 0.063 29.730 29.762 -0.158 0.000 1.408 670 H HN 0.511 nan 8.280 nan 0.000 0.563 671 A N 1.298 124.147 122.820 0.050 0.000 2.401 671 A HA 0.271 4.590 4.320 -0.002 0.000 0.259 671 A C -0.089 177.541 177.584 0.076 0.000 1.103 671 A CA -0.135 51.939 52.037 0.063 0.000 0.789 671 A CB 0.466 19.531 19.000 0.109 0.000 1.035 671 A HN 0.216 nan 8.150 nan 0.000 0.491 672 D N -1.153 119.270 120.400 0.037 0.000 2.533 672 D HA 0.205 4.844 4.640 -0.002 0.000 0.247 672 D C 1.283 177.550 176.300 -0.056 0.000 1.056 672 D CA -0.394 53.575 54.000 -0.051 0.000 1.054 672 D CB 0.709 41.467 40.800 -0.070 0.000 1.400 672 D HN 0.614 nan 8.370 nan 0.000 0.533 673 H N 0.061 119.002 119.070 -0.215 0.000 2.297 673 H HA -0.182 4.373 4.556 -0.002 0.000 0.289 673 H C 0.265 175.530 175.328 -0.106 0.000 1.105 673 H CA 2.380 58.310 56.048 -0.195 0.000 1.219 673 H CB 0.301 29.969 29.762 -0.158 0.000 1.351 673 H HN 0.247 nan 8.280 nan 0.000 0.481 674 S N -0.190 115.432 115.700 -0.130 0.000 2.809 674 S HA 0.262 4.731 4.470 -0.002 0.000 0.248 674 S C -0.513 174.140 174.600 0.089 0.000 1.071 674 S CA -0.571 57.585 58.200 -0.074 0.000 1.059 674 S CB 0.985 64.182 63.200 -0.005 0.000 0.923 674 S HN 0.207 nan 8.310 nan 0.000 0.516 675 T N 2.037 116.598 114.554 0.010 0.000 2.991 675 T HA 0.707 5.056 4.350 -0.002 0.000 0.303 675 T C -0.598 174.124 174.700 0.037 0.000 1.015 675 T CA -0.491 61.645 62.100 0.060 0.000 1.007 675 T CB 1.679 70.541 68.868 -0.011 0.000 1.034 675 T HN 0.422 nan 8.240 nan 0.000 0.446 676 A N 4.659 127.452 122.820 -0.045 0.000 2.290 676 A HA 0.954 5.273 4.320 -0.002 0.000 0.310 676 A C -0.139 177.277 177.584 -0.280 0.000 1.202 676 A CA -0.680 51.163 52.037 -0.323 0.000 0.837 676 A CB 0.129 18.657 19.000 -0.787 0.000 1.139 676 A HN 0.992 nan 8.150 nan 0.000 0.509 677 M N 0.187 119.623 119.600 -0.273 0.000 2.790 677 M HA 0.636 5.115 4.480 -0.002 0.000 0.272 677 M C 0.285 176.476 176.300 -0.183 0.000 1.168 677 M CA 0.030 55.210 55.300 -0.201 0.000 0.829 677 M CB 1.146 33.680 32.600 -0.110 0.000 1.675 677 M HN 2.050 nan 8.290 nan 0.000 0.505 678 G N 0.798 109.441 108.800 -0.261 0.000 2.323 678 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.292 678 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.292 678 G C -0.109 174.594 174.900 -0.329 0.000 1.040 678 G CA 0.600 45.418 45.100 -0.469 0.000 0.942 678 G HN 1.511 nan 8.290 nan 0.000 0.506 679 F N -4.118 115.730 119.950 -0.171 0.000 2.656 679 F HA -0.241 4.285 4.527 -0.002 0.000 0.381 679 F C 1.276 176.934 175.800 -0.236 0.000 0.603 679 F CA -0.168 57.755 58.000 -0.129 0.000 1.335 679 F CB -2.118 36.883 39.000 0.001 0.000 1.836 679 F HN 0.587 nan 8.300 nan 0.000 0.290 680 C N 0.572 119.742 119.300 -0.217 0.000 2.417 680 C HA 0.677 5.136 4.460 -0.002 0.000 0.324 680 C C 1.412 176.037 174.990 -0.609 0.000 1.240 680 C CA -0.407 58.482 59.018 -0.215 0.000 1.632 680 C CB 0.838 28.595 27.740 0.029 0.000 2.241 680 C HN 0.231 nan 8.230 nan 0.000 0.499 681 F N -0.109 119.715 119.950 -0.210 0.000 2.537 681 F HA 0.435 4.962 4.527 -0.001 0.000 0.277 681 F C 0.212 175.648 175.800 -0.606 0.000 1.013 681 F CA 0.069 57.711 58.000 -0.597 0.000 1.332 681 F CB 0.025 38.521 39.000 -0.840 0.000 1.108 681 F HN 0.343 nan 8.300 nan 0.000 0.679 682 F N 0.121 120.174 119.950 0.172 0.000 2.551 682 F HA 0.344 4.870 4.527 -0.001 0.000 0.316 682 F C -0.064 175.880 175.800 0.241 0.000 1.089 682 F CA -1.553 56.497 58.000 0.083 0.000 0.915 682 F CB 0.676 39.724 39.000 0.080 0.000 1.186 682 F HN -0.276 nan 8.300 nan 0.000 0.456 683 N N 1.329 120.389 118.700 0.600 0.000 2.482 683 N HA 0.088 4.827 4.740 -0.002 0.000 0.242 683 N C 0.588 176.267 175.510 0.282 0.000 1.100 683 N CA 0.296 53.547 53.050 0.334 0.000 0.946 683 N CB 0.958 39.567 38.487 0.203 0.000 1.227 683 N HN 0.588 nan 8.380 nan 0.000 0.508 684 S N 1.901 117.743 115.700 0.236 0.000 2.368 684 S HA -0.097 4.372 4.470 -0.002 0.000 0.225 684 S C 1.936 176.628 174.600 0.153 0.000 1.030 684 S CA 0.824 59.133 58.200 0.182 0.000 0.999 684 S CB 0.126 63.417 63.200 0.151 0.000 0.844 684 S HN 0.438 nan 8.310 nan 0.000 0.459 685 V N 1.953 121.956 119.914 0.149 0.000 2.307 685 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 685 V C 2.657 178.870 176.094 0.199 0.000 1.045 685 V CA 1.685 64.069 62.300 0.140 0.000 1.024 685 V CB -1.231 30.660 31.823 0.113 0.000 0.651 685 V HN 0.531 nan 8.190 nan 0.000 0.449 686 A N 0.059 123.033 122.820 0.257 0.000 1.883 686 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 686 A C 2.168 179.919 177.584 0.279 0.000 1.186 686 A CA 2.158 54.424 52.037 0.381 0.000 0.624 686 A CB -0.619 18.462 19.000 0.135 0.000 0.822 686 A HN 0.500 nan 8.150 nan 0.000 0.444 687 I N -0.107 120.567 120.570 0.175 0.000 2.091 687 I HA -0.348 3.821 4.170 -0.002 0.000 0.239 687 I C 3.020 179.233 176.117 0.161 0.000 1.061 687 I CA 1.339 62.723 61.300 0.140 0.000 1.317 687 I CB -0.527 37.547 38.000 0.123 0.000 1.031 687 I HN 0.367 nan 8.210 nan 0.000 0.401 688 A N -0.155 122.761 122.820 0.160 0.000 1.869 688 A HA -0.370 3.949 4.320 -0.002 0.000 0.218 688 A C 2.554 180.247 177.584 0.181 0.000 1.203 688 A CA 2.377 54.522 52.037 0.179 0.000 0.638 688 A CB -1.628 17.459 19.000 0.145 0.000 0.831 688 A HN 0.660 nan 8.150 nan 0.000 0.450 689 C N -0.752 118.643 119.300 0.159 0.000 2.393 689 C HA -0.152 4.308 4.460 -0.002 0.000 0.276 689 C C 2.923 178.008 174.990 0.159 0.000 1.215 689 C CA 1.520 60.603 59.018 0.108 0.000 1.743 689 C CB -1.353 26.403 27.740 0.027 0.000 2.044 689 C HN 0.588 nan 8.230 nan 0.000 0.464 690 R N -0.088 120.560 120.500 0.247 0.000 2.096 690 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 690 R C 2.307 178.697 176.300 0.151 0.000 1.127 690 R CA 1.260 57.477 56.100 0.195 0.000 0.968 690 R CB -0.662 29.726 30.300 0.146 0.000 0.861 690 R HN 0.649 nan 8.270 nan 0.000 0.440 691 Q N 0.487 120.401 119.800 0.190 0.000 2.020 691 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 691 Q C 2.180 178.352 176.000 0.286 0.000 0.982 691 Q CA 0.976 56.951 55.803 0.287 0.000 0.838 691 Q CB -0.488 28.476 28.738 0.376 0.000 0.899 691 Q HN 0.145 nan 8.270 nan 0.000 0.423 692 L N 1.331 122.612 121.223 0.097 0.000 2.129 692 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 692 L C 2.266 179.057 176.870 -0.132 0.000 1.087 692 L CA 1.761 56.454 54.840 -0.246 0.000 0.757 692 L CB -0.781 41.158 42.059 -0.199 0.000 0.896 692 L HN 0.317 nan 8.230 nan 0.000 0.434 693 Q N -1.761 118.029 119.800 -0.017 0.000 2.096 693 Q HA -0.174 4.165 4.340 -0.002 0.000 0.197 693 Q C 2.168 178.177 176.000 0.015 0.000 0.964 693 Q CA 0.990 56.792 55.803 -0.002 0.000 0.838 693 Q CB -0.092 28.668 28.738 0.038 0.000 0.906 693 Q HN 0.524 nan 8.270 nan 0.000 0.444 694 Q N 0.039 119.871 119.800 0.053 0.000 2.291 694 Q HA -0.088 4.251 4.340 -0.002 0.000 0.205 694 Q C 1.335 177.372 176.000 0.061 0.000 0.970 694 Q CA 0.783 56.622 55.803 0.059 0.000 0.876 694 Q CB 0.443 29.226 28.738 0.075 0.000 0.935 694 Q HN 0.228 nan 8.270 nan 0.000 0.455 695 Q N -0.385 119.458 119.800 0.071 0.000 2.247 695 Q HA 0.072 4.412 4.340 -0.002 0.000 0.204 695 Q C -0.069 175.928 176.000 -0.004 0.000 0.872 695 Q CA 0.433 56.279 55.803 0.071 0.000 0.951 695 Q CB 0.895 29.744 28.738 0.186 0.000 1.099 695 Q HN 0.377 nan 8.270 nan 0.000 0.501 696 S N 0.150 115.834 115.700 -0.026 0.000 3.477 696 S HA -0.198 4.271 4.470 -0.002 0.000 0.371 696 S C 0.762 175.311 174.600 -0.086 0.000 0.965 696 S CA 0.960 59.131 58.200 -0.048 0.000 1.239 696 S CB -1.047 62.136 63.200 -0.027 0.000 0.918 696 S HN 0.171 nan 8.310 nan 0.000 0.498 697 K N 0.554 120.860 120.400 -0.158 0.000 2.393 697 K HA 0.648 4.967 4.320 -0.002 0.000 0.193 697 K C 0.565 177.058 176.600 -0.178 0.000 1.026 697 K CA 0.810 56.962 56.287 -0.226 0.000 1.064 697 K CB 0.621 32.823 32.500 -0.497 0.000 0.833 697 K HN 1.091 nan 8.250 nan 0.000 0.521 698 A N -1.516 121.222 122.820 -0.137 0.000 2.580 698 A HA 0.426 4.745 4.320 -0.002 0.000 0.301 698 A C 0.068 177.604 177.584 -0.080 0.000 1.054 698 A CA -0.483 51.492 52.037 -0.102 0.000 0.751 698 A CB 0.632 19.569 19.000 -0.105 0.000 1.275 698 A HN -0.080 nan 8.150 nan 0.000 0.403 699 S N 0.167 115.823 115.700 -0.074 0.000 2.412 699 S HA 0.173 4.642 4.470 -0.002 0.000 0.223 699 S C 0.633 175.191 174.600 -0.071 0.000 1.048 699 S CA 0.839 58.997 58.200 -0.070 0.000 0.954 699 S CB -0.005 63.149 63.200 -0.077 0.000 0.840 699 S HN 0.592 nan 8.310 nan 0.000 0.503 700 K N 1.778 122.122 120.400 -0.092 0.000 2.358 700 K HA 0.436 4.755 4.320 -0.002 0.000 0.260 700 K C -1.360 175.271 176.600 0.050 0.000 0.956 700 K CA -0.352 55.894 56.287 -0.069 0.000 0.834 700 K CB 1.516 33.786 32.500 -0.384 0.000 1.102 700 K HN 0.112 nan 8.250 nan 0.000 0.431 701 I N 4.077 124.736 120.570 0.148 0.000 2.404 701 I HA 0.277 4.446 4.170 -0.002 0.000 0.293 701 I C -0.293 175.918 176.117 0.157 0.000 0.992 701 I CA -1.087 60.268 61.300 0.092 0.000 1.149 701 I CB 1.112 39.075 38.000 -0.063 0.000 1.315 701 I HN 0.477 nan 8.210 nan 0.000 0.446 702 L N 7.785 129.086 121.223 0.130 0.000 2.289 702 L HA 0.570 4.910 4.340 -0.002 0.000 0.285 702 L C -0.650 176.169 176.870 -0.084 0.000 1.049 702 L CA 0.166 54.993 54.840 -0.021 0.000 0.804 702 L CB 0.811 42.880 42.059 0.017 0.000 1.195 702 L HN 0.403 nan 8.230 nan 0.000 0.428 703 I N 5.940 126.437 120.570 -0.121 0.000 2.355 703 I HA 0.373 4.542 4.170 -0.002 0.000 0.288 703 I C -0.826 175.202 176.117 -0.149 0.000 0.999 703 I CA -0.790 60.465 61.300 -0.076 0.000 1.163 703 I CB 1.743 39.769 38.000 0.044 0.000 1.316 703 I HN 0.295 nan 8.210 nan 0.000 0.454 704 V N 5.148 124.961 119.914 -0.167 0.000 2.435 704 V HA 0.317 4.437 4.120 -0.002 0.000 0.290 704 V C -0.386 175.579 176.094 -0.215 0.000 1.030 704 V CA -0.428 61.751 62.300 -0.203 0.000 0.881 704 V CB 1.921 33.680 31.823 -0.108 0.000 0.983 704 V HN 0.628 nan 8.190 nan 0.000 0.445 705 D N 4.515 124.807 120.400 -0.181 0.000 2.446 705 D HA 0.204 4.843 4.640 -0.002 0.000 0.251 705 D C 0.110 176.493 176.300 0.139 0.000 1.137 705 D CA -0.607 53.346 54.000 -0.077 0.000 0.890 705 D CB 1.079 41.902 40.800 0.039 0.000 1.071 705 D HN 0.629 nan 8.370 nan 0.000 0.528 706 W N 3.169 124.571 121.300 0.170 0.000 3.316 706 W HA 0.344 5.004 4.660 -0.001 0.000 0.327 706 W C 0.216 176.910 176.519 0.292 0.000 1.232 706 W CA -0.942 56.591 57.345 0.313 0.000 1.805 706 W CB -0.700 29.000 29.460 0.400 0.000 1.090 706 W HN 0.108 nan 8.180 nan 0.000 0.654 707 D N 1.456 122.090 120.400 0.389 0.000 2.506 707 D HA -0.137 4.502 4.640 -0.002 0.000 0.234 707 D C 1.309 177.900 176.300 0.484 0.000 1.143 707 D CA 0.403 54.605 54.000 0.338 0.000 0.871 707 D CB 2.187 43.040 40.800 0.088 0.000 1.190 707 D HN 0.043 nan 8.370 nan 0.000 0.459 708 V N 4.073 124.231 119.914 0.406 0.000 2.913 708 V HA -0.165 3.954 4.120 -0.002 0.000 0.260 708 V C 0.206 176.495 176.094 0.325 0.000 1.098 708 V CA 1.426 63.904 62.300 0.298 0.000 1.121 708 V CB -0.603 31.212 31.823 -0.012 0.000 0.714 708 V HN 0.476 nan 8.190 nan 0.000 0.487 709 H N -0.848 118.575 119.070 0.590 0.000 2.472 709 H HA 0.425 4.980 4.556 -0.001 0.000 0.335 709 H C -0.030 175.590 175.328 0.487 0.000 1.136 709 H CA -0.527 55.884 56.048 0.606 0.000 1.264 709 H CB 0.539 30.695 29.762 0.657 0.000 1.486 709 H HN 0.393 nan 8.280 nan 0.000 0.517 710 H N 1.056 120.274 119.070 0.247 0.000 2.964 710 H HA 0.137 4.692 4.556 -0.001 0.000 0.328 710 H C 0.656 175.948 175.328 -0.061 0.000 1.030 710 H CA 0.023 55.987 56.048 -0.139 0.000 1.445 710 H CB 0.564 30.003 29.762 -0.538 0.000 1.449 710 H HN 0.867 nan 8.280 nan 0.000 0.581 711 G N 4.127 112.643 108.800 -0.473 0.000 3.209 711 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.274 711 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.274 711 G C 0.796 175.282 174.900 -0.690 0.000 0.850 711 G CA -0.097 44.708 45.100 -0.493 0.000 1.907 711 G HN 0.968 nan 8.290 nan 0.000 0.591 712 N N 0.818 119.174 118.700 -0.573 0.000 2.094 712 N HA -0.142 4.598 4.740 -0.002 0.000 0.191 712 N C 2.201 177.549 175.510 -0.270 0.000 1.023 712 N CA 1.402 54.257 53.050 -0.326 0.000 0.857 712 N CB -0.172 38.248 38.487 -0.112 0.000 1.013 712 N HN 0.295 nan 8.380 nan 0.000 0.426 713 G N -0.089 108.573 108.800 -0.230 0.000 2.446 713 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 713 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 713 G C 1.547 176.308 174.900 -0.231 0.000 1.168 713 G CA 1.477 46.469 45.100 -0.179 0.000 0.771 713 G HN 0.402 nan 8.290 nan 0.000 0.551 714 T N 0.360 114.759 114.554 -0.259 0.000 2.737 714 T HA -0.147 4.202 4.350 -0.002 0.000 0.265 714 T C 2.273 176.724 174.700 -0.414 0.000 1.038 714 T CA 1.552 63.499 62.100 -0.255 0.000 1.144 714 T CB -0.308 68.399 68.868 -0.269 0.000 0.866 714 T HN 0.467 nan 8.240 nan 0.000 0.434 715 Q N 0.449 119.846 119.800 -0.672 0.000 2.077 715 Q HA -0.220 4.120 4.340 -0.002 0.000 0.206 715 Q C 2.390 178.326 176.000 -0.107 0.000 0.989 715 Q CA 1.367 56.934 55.803 -0.393 0.000 0.853 715 Q CB -0.075 28.591 28.738 -0.119 0.000 0.907 715 Q HN 0.355 nan 8.270 nan 0.000 0.418 716 Q N -0.385 119.299 119.800 -0.193 0.000 2.119 716 Q HA -0.097 4.242 4.340 -0.002 0.000 0.201 716 Q C 2.129 178.018 176.000 -0.184 0.000 0.972 716 Q CA 1.840 57.530 55.803 -0.188 0.000 0.847 716 Q CB -0.439 28.178 28.738 -0.201 0.000 0.903 716 Q HN 0.434 nan 8.270 nan 0.000 0.433 717 T N 0.541 114.905 114.554 -0.317 0.000 2.746 717 T HA -0.095 4.254 4.350 -0.002 0.000 0.267 717 T C 0.874 175.226 174.700 -0.581 0.000 1.039 717 T CA 1.096 62.854 62.100 -0.571 0.000 1.142 717 T CB -0.173 68.138 68.868 -0.928 0.000 0.866 717 T HN 0.163 nan 8.240 nan 0.000 0.444 718 F N -0.659 119.265 119.950 -0.042 0.000 2.639 718 F HA 0.393 4.919 4.527 -0.002 0.000 0.302 718 F C 1.327 177.164 175.800 0.062 0.000 1.097 718 F CA -1.456 56.540 58.000 -0.007 0.000 1.294 718 F CB -0.452 38.535 39.000 -0.021 0.000 1.027 718 F HN 0.052 nan 8.300 nan 0.000 0.550 719 Y N 1.363 121.686 120.300 0.038 0.000 2.207 719 Y HA -0.216 4.333 4.550 -0.002 0.000 0.287 719 Y C 1.911 177.843 175.900 0.054 0.000 1.156 719 Y CA 1.885 60.012 58.100 0.046 0.000 1.182 719 Y CB -0.101 38.359 38.460 -0.000 0.000 0.979 719 Y HN 0.149 nan 8.280 nan 0.000 0.521 720 Q N -0.543 119.321 119.800 0.107 0.000 2.246 720 Q HA 0.042 4.381 4.340 -0.002 0.000 0.202 720 Q C -0.487 175.519 176.000 0.011 0.000 0.883 720 Q CA 0.034 55.856 55.803 0.031 0.000 0.952 720 Q CB 0.410 29.173 28.738 0.040 0.000 1.078 720 Q HN 0.229 nan 8.270 nan 0.000 0.493 721 D N 1.515 121.935 120.400 0.033 0.000 2.349 721 D HA 0.125 4.764 4.640 -0.002 0.000 0.232 721 D C -1.738 174.476 176.300 -0.145 0.000 1.071 721 D CA -2.216 51.783 54.000 -0.002 0.000 0.832 721 D CB 1.704 42.575 40.800 0.118 0.000 1.086 721 D HN -0.081 nan 8.370 nan 0.000 0.504 722 P HA -0.036 nan 4.420 nan 0.000 0.241 722 P C 0.754 177.630 177.300 -0.708 0.000 1.191 722 P CA 0.342 62.898 63.100 -0.906 0.000 0.771 722 P CB 0.243 31.525 31.700 -0.696 0.000 0.929 723 S N -1.553 113.992 115.700 -0.258 0.000 2.593 723 S HA 0.136 4.605 4.470 -0.002 0.000 0.217 723 S C 0.623 175.260 174.600 0.062 0.000 0.966 723 S CA -0.207 57.953 58.200 -0.067 0.000 0.914 723 S CB -0.538 62.630 63.200 -0.053 0.000 0.776 723 S HN -0.106 nan 8.310 nan 0.000 0.523 724 V N 2.408 122.298 119.914 -0.041 0.000 2.483 724 V HA 0.526 4.645 4.120 -0.002 0.000 0.297 724 V C -0.829 175.155 176.094 -0.183 0.000 1.027 724 V CA -0.886 61.343 62.300 -0.119 0.000 0.855 724 V CB 1.570 33.159 31.823 -0.390 0.000 0.995 724 V HN 0.439 nan 8.190 nan 0.000 0.424 725 L N 6.086 127.060 121.223 -0.415 0.000 2.257 725 L HA 0.520 4.859 4.340 -0.002 0.000 0.290 725 L C -0.957 175.783 176.870 -0.216 0.000 1.044 725 L CA -0.171 54.390 54.840 -0.466 0.000 0.810 725 L CB 0.704 42.064 42.059 -1.165 0.000 1.193 725 L HN 0.651 nan 8.230 nan 0.000 0.425 726 Y N 6.217 126.414 120.300 -0.172 0.000 2.341 726 Y HA 0.630 5.179 4.550 -0.001 0.000 0.340 726 Y C -0.662 175.176 175.900 -0.103 0.000 0.997 726 Y CA -0.786 57.252 58.100 -0.104 0.000 1.149 726 Y CB 0.796 39.272 38.460 0.025 0.000 1.171 726 Y HN 0.527 nan 8.280 nan 0.000 0.494 727 I N 5.915 126.119 120.570 -0.610 0.000 2.410 727 I HA 0.252 4.422 4.170 -0.002 0.000 0.286 727 I C -0.521 175.163 176.117 -0.721 0.000 1.009 727 I CA -0.658 60.301 61.300 -0.568 0.000 1.111 727 I CB 1.632 39.371 38.000 -0.434 0.000 1.262 727 I HN 0.516 nan 8.210 nan 0.000 0.443 728 S N 6.916 122.276 115.700 -0.566 0.000 2.472 728 S HA 0.746 5.215 4.470 -0.002 0.000 0.303 728 S C -0.827 173.801 174.600 0.046 0.000 1.099 728 S CA -0.506 57.583 58.200 -0.186 0.000 1.077 728 S CB 0.914 64.198 63.200 0.140 0.000 1.031 728 S HN 0.379 nan 8.310 nan 0.000 0.487 729 L N 5.654 126.967 121.223 0.150 0.000 2.307 729 L HA 0.666 5.006 4.340 -0.002 0.000 0.284 729 L C -0.363 176.722 176.870 0.358 0.000 1.023 729 L CA -0.269 54.600 54.840 0.049 0.000 0.810 729 L CB 1.290 43.461 42.059 0.185 0.000 1.231 729 L HN 0.904 nan 8.230 nan 0.000 0.423 730 H N -0.131 119.038 119.070 0.164 0.000 3.121 730 H HA 0.430 4.985 4.556 -0.001 0.000 0.337 730 H C -0.820 174.780 175.328 0.454 0.000 1.198 730 H CA -1.109 55.173 56.048 0.390 0.000 1.274 730 H CB 0.799 30.802 29.762 0.402 0.000 1.954 730 H HN 0.484 nan 8.280 nan 0.000 0.531 731 R N 2.160 122.967 120.500 0.512 0.000 2.446 731 R HA -0.013 4.326 4.340 -0.002 0.000 0.314 731 R C -0.101 176.472 176.300 0.456 0.000 1.003 731 R CA 0.367 56.643 56.100 0.293 0.000 1.018 731 R CB 0.012 30.010 30.300 -0.504 0.000 0.945 731 R HN 0.927 nan 8.270 nan 0.000 0.419 732 H N 2.925 122.178 119.070 0.305 0.000 2.408 732 H HA 0.013 4.568 4.556 -0.002 0.000 0.271 732 H C -0.341 175.129 175.328 0.237 0.000 0.957 732 H CA 0.264 56.499 56.048 0.311 0.000 1.170 732 H CB 0.845 30.731 29.762 0.207 0.000 1.458 732 H HN 0.727 nan 8.280 nan 0.000 0.491 733 D N 2.393 122.912 120.400 0.198 0.000 2.704 733 D HA -0.187 4.452 4.640 -0.002 0.000 0.232 733 D C -0.229 176.090 176.300 0.031 0.000 1.183 733 D CA 1.370 55.441 54.000 0.119 0.000 0.647 733 D CB -1.458 39.404 40.800 0.104 0.000 1.013 733 D HN 0.558 nan 8.370 nan 0.000 0.415 734 D N -0.925 119.519 120.400 0.072 0.000 2.811 734 D HA -0.213 4.426 4.640 -0.002 0.000 0.231 734 D C 1.208 177.436 176.300 -0.120 0.000 1.157 734 D CA 2.604 56.633 54.000 0.048 0.000 0.716 734 D CB -1.205 39.638 40.800 0.073 0.000 1.077 734 D HN 0.933 nan 8.370 nan 0.000 0.428 735 G N -0.479 108.009 108.800 -0.519 0.000 2.157 735 G HA2 -0.354 3.606 3.960 -0.002 0.000 0.239 735 G HA3 -0.354 3.606 3.960 -0.002 0.000 0.239 735 G C 0.586 175.400 174.900 -0.143 0.000 0.982 735 G CA 0.329 45.220 45.100 -0.347 0.000 0.650 735 G HN 0.524 nan 8.290 nan 0.000 0.527 736 N N -0.522 118.135 118.700 -0.072 0.000 2.321 736 N HA 0.511 5.250 4.740 -0.002 0.000 0.242 736 N C -0.694 174.932 175.510 0.194 0.000 1.141 736 N CA -0.188 52.895 53.050 0.054 0.000 0.864 736 N CB 0.374 38.903 38.487 0.070 0.000 1.100 736 N HN 0.331 nan 8.380 nan 0.000 0.510 737 F N 0.408 120.352 119.950 -0.010 0.000 2.581 737 F HA 0.370 4.896 4.527 -0.001 0.000 0.311 737 F C -0.803 175.074 175.800 0.128 0.000 1.113 737 F CA -1.682 56.369 58.000 0.085 0.000 0.935 737 F CB 0.838 39.895 39.000 0.096 0.000 1.232 737 F HN -0.145 nan 8.300 nan 0.000 0.445 738 F N 7.842 127.426 119.950 -0.609 0.000 2.623 738 F HA 0.189 4.715 4.527 -0.002 0.000 0.386 738 F C -1.599 174.156 175.800 -0.074 0.000 1.068 738 F CA -0.675 57.097 58.000 -0.380 0.000 1.265 738 F CB 0.791 39.502 39.000 -0.483 0.000 1.026 738 F HN 0.298 nan 8.300 nan 0.000 0.568 739 P HA 0.233 nan 4.420 nan 0.000 0.266 739 P C 0.559 177.559 177.300 -0.501 0.000 1.381 739 P CA 0.857 63.176 63.100 -1.301 0.000 0.940 739 P CB 0.554 31.258 31.700 -1.660 0.000 1.435 740 G N -0.091 108.577 108.800 -0.220 0.000 2.175 740 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.244 740 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.244 740 G C 0.327 175.206 174.900 -0.034 0.000 0.982 740 G CA 0.311 45.343 45.100 -0.114 0.000 0.641 740 G HN 0.605 nan 8.290 nan 0.000 0.527 741 S N -1.101 114.592 115.700 -0.012 0.000 2.768 741 S HA 0.770 5.239 4.470 -0.002 0.000 0.300 741 S C 1.179 175.662 174.600 -0.196 0.000 1.122 741 S CA 0.254 58.450 58.200 -0.006 0.000 0.995 741 S CB 1.782 65.018 63.200 0.061 0.000 1.195 741 S HN 2.190 nan 8.310 nan 0.000 0.547 742 G N -0.474 108.002 108.800 -0.541 0.000 2.248 742 G HA2 0.201 4.161 3.960 -0.002 0.000 0.263 742 G HA3 0.201 4.161 3.960 -0.002 0.000 0.263 742 G C 0.195 174.875 174.900 -0.367 0.000 1.082 742 G CA -0.212 44.274 45.100 -1.023 0.000 0.863 742 G HN 1.389 nan 8.290 nan 0.000 0.495 743 A N -0.693 121.974 122.820 -0.255 0.000 2.386 743 A HA 0.721 5.040 4.320 -0.002 0.000 0.248 743 A C 1.719 179.196 177.584 -0.178 0.000 1.082 743 A CA 0.602 52.432 52.037 -0.344 0.000 0.789 743 A CB 1.143 20.095 19.000 -0.079 0.000 1.025 743 A HN 1.446 nan 8.150 nan 0.000 0.490 744 V N 1.297 121.099 119.914 -0.186 0.000 2.453 744 V HA -0.223 3.896 4.120 -0.002 0.000 0.252 744 V C 1.640 177.742 176.094 0.014 0.000 1.068 744 V CA 2.789 65.046 62.300 -0.071 0.000 1.070 744 V CB -0.757 31.017 31.823 -0.082 0.000 0.664 744 V HN 0.908 nan 8.190 nan 0.000 0.461 745 D N -0.272 120.131 120.400 0.006 0.000 2.310 745 D HA -0.088 4.551 4.640 -0.002 0.000 0.212 745 D C 0.672 177.012 176.300 0.067 0.000 0.965 745 D CA 0.509 54.526 54.000 0.029 0.000 0.879 745 D CB -0.044 40.772 40.800 0.027 0.000 0.921 745 D HN 0.648 nan 8.370 nan 0.000 0.510 746 E N 1.146 121.411 120.200 0.108 0.000 1.996 746 E HA 0.140 4.489 4.350 -0.002 0.000 0.280 746 E C 0.951 177.690 176.600 0.232 0.000 1.092 746 E CA -0.256 56.280 56.400 0.227 0.000 0.862 746 E CB 1.480 31.324 29.700 0.240 0.000 1.066 746 E HN 0.005 nan 8.360 nan 0.000 0.396 747 V N 0.608 120.570 119.914 0.080 0.000 3.528 747 V HA 0.488 4.607 4.120 -0.002 0.000 0.294 747 V C 0.692 176.595 176.094 -0.319 0.000 1.404 747 V CA 0.353 62.606 62.300 -0.078 0.000 1.065 747 V CB -0.344 31.300 31.823 -0.299 0.000 0.904 747 V HN 0.732 nan 8.190 nan 0.000 0.435 748 G N -0.290 108.060 108.800 -0.750 0.000 2.592 748 G HA2 0.487 4.446 3.960 -0.002 0.000 0.684 748 G HA3 0.487 4.446 3.960 -0.002 0.000 0.684 748 G C -0.496 173.929 174.900 -0.791 0.000 1.291 748 G CA -0.150 44.159 45.100 -1.319 0.000 0.891 748 G HN 1.847 nan 8.290 nan 0.000 0.544 749 A N -0.985 121.535 122.820 -0.500 0.000 2.556 749 A HA 1.195 5.514 4.320 -0.002 0.000 0.294 749 A C 1.342 178.892 177.584 -0.057 0.000 1.091 749 A CA 1.340 53.299 52.037 -0.131 0.000 0.704 749 A CB 1.049 20.087 19.000 0.064 0.000 1.300 749 A HN 3.041 nan 8.150 nan 0.000 0.406 750 G N 0.723 109.516 108.800 -0.012 0.000 2.611 750 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.301 750 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.301 750 G C 1.309 176.215 174.900 0.010 0.000 1.233 750 G CA 1.009 46.112 45.100 0.004 0.000 0.993 750 G HN 1.664 nan 8.290 nan 0.000 0.553 751 S N 0.875 116.583 115.700 0.013 0.000 2.442 751 S HA 0.061 4.530 4.470 -0.002 0.000 0.236 751 S C 2.183 176.828 174.600 0.074 0.000 1.007 751 S CA 1.808 60.025 58.200 0.029 0.000 0.965 751 S CB -0.303 62.893 63.200 -0.007 0.000 0.773 751 S HN 1.559 nan 8.310 nan 0.000 0.504 752 G N 0.648 109.475 108.800 0.046 0.000 3.141 752 G HA2 0.087 4.046 3.960 -0.002 0.000 0.218 752 G HA3 0.087 4.046 3.960 -0.002 0.000 0.218 752 G C 0.055 175.033 174.900 0.129 0.000 1.170 752 G CA -0.412 44.765 45.100 0.129 0.000 0.769 752 G HN 0.470 nan 8.290 nan 0.000 0.546 753 E N 0.485 120.671 120.200 -0.023 0.000 2.406 753 E HA 0.353 4.702 4.350 -0.002 0.000 0.258 753 E C 1.381 177.630 176.600 -0.585 0.000 1.043 753 E CA 0.667 56.905 56.400 -0.271 0.000 0.929 753 E CB -0.180 29.421 29.700 -0.165 0.000 0.969 753 E HN 0.250 nan 8.360 nan 0.000 0.462 754 G N 4.054 112.317 108.800 -0.895 0.000 2.218 754 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.216 754 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.216 754 G C 0.312 174.995 174.900 -0.362 0.000 0.994 754 G CA 0.023 44.480 45.100 -1.071 0.000 0.637 754 G HN 0.573 nan 8.290 nan 0.000 0.505 755 F N 1.779 121.701 119.950 -0.046 0.000 2.639 755 F HA 0.425 4.951 4.527 -0.001 0.000 0.300 755 F C 0.918 176.724 175.800 0.011 0.000 1.109 755 F CA -0.303 57.736 58.000 0.065 0.000 1.335 755 F CB 0.604 39.604 39.000 -0.001 0.000 1.014 755 F HN 0.131 nan 8.300 nan 0.000 0.537 756 N N 0.938 119.725 118.700 0.144 0.000 2.399 756 N HA 0.404 5.143 4.740 -0.002 0.000 0.284 756 N C -1.767 173.851 175.510 0.181 0.000 1.025 756 N CA -0.048 53.121 53.050 0.198 0.000 0.885 756 N CB 2.231 40.847 38.487 0.215 0.000 1.339 756 N HN -0.173 nan 8.380 nan 0.000 0.487 757 V N 3.808 123.746 119.914 0.040 0.000 2.380 757 V HA 0.339 4.458 4.120 -0.002 0.000 0.286 757 V C -0.524 175.526 176.094 -0.073 0.000 1.015 757 V CA -0.972 61.228 62.300 -0.166 0.000 0.834 757 V CB 1.177 32.684 31.823 -0.527 0.000 1.009 757 V HN 0.585 nan 8.190 nan 0.000 0.428 758 N N 3.530 122.254 118.700 0.039 0.000 2.527 758 N HA 0.260 4.999 4.740 -0.002 0.000 0.236 758 N C -0.171 175.219 175.510 -0.200 0.000 0.999 758 N CA -0.239 52.835 53.050 0.039 0.000 0.935 758 N CB 2.080 40.652 38.487 0.142 0.000 1.132 758 N HN 0.417 nan 8.380 nan 0.000 0.511 759 V N 1.863 121.558 119.914 -0.365 0.000 2.157 759 V HA 0.161 4.280 4.120 -0.002 0.000 0.241 759 V C 0.797 176.308 176.094 -0.972 0.000 1.349 759 V CA -0.616 61.291 62.300 -0.654 0.000 1.319 759 V CB -0.834 30.545 31.823 -0.740 0.000 1.421 759 V HN 0.571 nan 8.190 nan 0.000 0.501 760 A N 4.812 127.177 122.820 -0.758 0.000 2.316 760 A HA 0.505 4.825 4.320 -0.002 0.000 0.311 760 A C -0.433 176.937 177.584 -0.358 0.000 1.339 760 A CA -0.529 51.064 52.037 -0.740 0.000 0.960 760 A CB 0.014 18.674 19.000 -0.566 0.000 1.152 760 A HN 0.773 nan 8.150 nan 0.000 0.547 761 W N 2.314 123.552 121.300 -0.104 0.000 2.287 761 W HA 0.499 5.158 4.660 -0.002 0.000 0.313 761 W C 0.511 177.085 176.519 0.091 0.000 1.267 761 W CA 0.056 57.404 57.345 0.005 0.000 1.201 761 W CB 1.233 30.747 29.460 0.090 0.000 1.196 761 W HN 0.837 nan 8.180 nan 0.000 0.536 762 A N 1.729 124.751 122.820 0.337 0.000 2.387 762 A HA 0.871 5.190 4.320 -0.002 0.000 0.303 762 A C 0.628 178.316 177.584 0.172 0.000 1.145 762 A CA -0.157 52.021 52.037 0.235 0.000 0.801 762 A CB 1.299 20.412 19.000 0.188 0.000 1.342 762 A HN 1.370 nan 8.150 nan 0.000 0.440 763 G N -1.282 107.595 108.800 0.128 0.000 2.159 763 G HA2 0.335 4.294 3.960 -0.002 0.000 0.227 763 G HA3 0.335 4.294 3.960 -0.002 0.000 0.227 763 G C 1.729 176.674 174.900 0.075 0.000 0.986 763 G CA 0.690 45.842 45.100 0.085 0.000 0.651 763 G HN 2.959 nan 8.290 nan 0.000 0.523 764 G N -0.923 107.933 108.800 0.094 0.000 2.575 764 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.267 764 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.267 764 G C 0.500 175.454 174.900 0.090 0.000 1.264 764 G CA 0.396 45.547 45.100 0.086 0.000 0.935 764 G HN 1.138 nan 8.290 nan 0.000 0.568 765 L N 1.223 122.498 121.223 0.087 0.000 2.585 765 L HA 0.433 4.772 4.340 -0.002 0.000 0.226 765 L C 0.788 177.702 176.870 0.073 0.000 1.113 765 L CA 1.167 56.074 54.840 0.111 0.000 0.876 765 L CB -0.313 41.824 42.059 0.130 0.000 1.072 765 L HN 0.719 nan 8.230 nan 0.000 0.468 766 D N 0.109 120.533 120.400 0.040 0.000 2.757 766 D HA 0.401 5.040 4.640 -0.002 0.000 0.249 766 D C -2.468 173.829 176.300 -0.004 0.000 1.168 766 D CA -1.524 52.485 54.000 0.014 0.000 0.870 766 D CB 2.346 43.159 40.800 0.023 0.000 1.411 766 D HN -0.148 nan 8.370 nan 0.000 0.525 767 P HA 0.324 nan 4.420 nan 0.000 0.275 767 P C -2.706 174.550 177.300 -0.073 0.000 1.266 767 P CA -1.374 61.696 63.100 -0.050 0.000 0.793 767 P CB -0.276 31.388 31.700 -0.060 0.000 1.074 768 P HA 0.248 nan 4.420 nan 0.000 0.280 768 P C -0.241 176.966 177.300 -0.155 0.000 1.244 768 P CA 0.043 63.098 63.100 -0.075 0.000 0.784 768 P CB 0.237 31.806 31.700 -0.218 0.000 0.913 769 M N 2.679 122.138 119.600 -0.235 0.000 2.105 769 M HA 0.501 4.980 4.480 -0.002 0.000 0.350 769 M C 0.821 176.880 176.300 -0.401 0.000 1.308 769 M CA 0.453 55.376 55.300 -0.627 0.000 1.108 769 M CB 0.342 32.014 32.600 -1.546 0.000 1.622 769 M HN 0.611 nan 8.290 nan 0.000 0.468 770 G N 2.583 111.206 108.800 -0.295 0.000 2.793 770 G HA2 0.287 4.246 3.960 -0.002 0.000 0.248 770 G HA3 0.287 4.246 3.960 -0.002 0.000 0.248 770 G C -0.169 174.640 174.900 -0.153 0.000 1.198 770 G CA -0.338 44.670 45.100 -0.153 0.000 0.865 770 G HN 0.423 nan 8.290 nan 0.000 0.534 771 D N 0.614 120.916 120.400 -0.164 0.000 2.097 771 D HA -0.002 4.637 4.640 -0.002 0.000 0.195 771 D C -0.418 175.709 176.300 -0.289 0.000 0.989 771 D CA 1.496 55.331 54.000 -0.275 0.000 0.827 771 D CB -1.009 39.642 40.800 -0.250 0.000 0.966 771 D HN 0.121 nan 8.370 nan 0.000 0.456 772 P HA -0.092 nan 4.420 nan 0.000 0.218 772 P C 1.053 178.263 177.300 -0.149 0.000 1.148 772 P CA 1.305 64.304 63.100 -0.167 0.000 0.822 772 P CB 0.083 31.721 31.700 -0.104 0.000 0.784 773 E N -1.781 118.307 120.200 -0.186 0.000 2.072 773 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 773 E C 1.857 178.389 176.600 -0.113 0.000 0.985 773 E CA 1.201 57.448 56.400 -0.255 0.000 0.801 773 E CB -1.034 28.283 29.700 -0.637 0.000 0.750 773 E HN 0.356 nan 8.360 nan 0.000 0.452 774 Y N 0.396 120.595 120.300 -0.169 0.000 2.263 774 Y HA -0.049 4.500 4.550 -0.002 0.000 0.292 774 Y C 1.987 177.849 175.900 -0.063 0.000 1.130 774 Y CA 0.836 58.916 58.100 -0.034 0.000 1.179 774 Y CB -0.188 38.145 38.460 -0.212 0.000 0.998 774 Y HN -0.010 nan 8.280 nan 0.000 0.532 775 L N -0.995 120.174 121.223 -0.090 0.000 1.976 775 L HA -0.284 4.055 4.340 -0.002 0.000 0.209 775 L C 2.722 179.603 176.870 0.018 0.000 1.071 775 L CA 1.276 56.041 54.840 -0.125 0.000 0.746 775 L CB -1.108 40.760 42.059 -0.318 0.000 0.890 775 L HN 0.235 nan 8.230 nan 0.000 0.432 776 A N 0.274 123.095 122.820 0.001 0.000 1.869 776 A HA -0.319 4.001 4.320 -0.002 0.000 0.218 776 A C 2.535 180.168 177.584 0.082 0.000 1.203 776 A CA 2.435 54.495 52.037 0.038 0.000 0.638 776 A CB -1.029 17.987 19.000 0.026 0.000 0.831 776 A HN 0.465 nan 8.150 nan 0.000 0.450 777 A N -1.648 121.253 122.820 0.135 0.000 1.917 777 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 777 A C 2.019 179.662 177.584 0.098 0.000 1.182 777 A CA 1.925 54.025 52.037 0.105 0.000 0.633 777 A CB -0.760 18.319 19.000 0.132 0.000 0.819 777 A HN 0.497 nan 8.150 nan 0.000 0.448 778 F N -0.380 119.550 119.950 -0.033 0.000 2.113 778 F HA -0.062 4.464 4.527 -0.002 0.000 0.297 778 F C 2.564 178.337 175.800 -0.046 0.000 1.103 778 F CA 1.542 59.519 58.000 -0.038 0.000 1.248 778 F CB -0.431 38.557 39.000 -0.021 0.000 0.999 778 F HN 0.107 nan 8.300 nan 0.000 0.475 779 R N -0.059 120.525 120.500 0.141 0.000 2.096 779 R HA -0.209 4.130 4.340 -0.002 0.000 0.240 779 R C 2.113 178.414 176.300 0.001 0.000 1.139 779 R CA 2.125 58.262 56.100 0.062 0.000 0.952 779 R CB -0.627 29.708 30.300 0.058 0.000 0.854 779 R HN 0.327 nan 8.270 nan 0.000 0.436 780 I N -1.130 119.431 120.570 -0.015 0.000 2.810 780 I HA -0.116 4.053 4.170 -0.002 0.000 0.262 780 I C 1.893 177.952 176.117 -0.097 0.000 1.131 780 I CA 0.454 61.730 61.300 -0.041 0.000 1.453 780 I CB 0.260 38.247 38.000 -0.021 0.000 1.161 780 I HN -0.084 nan 8.210 nan 0.000 0.444 781 V N -0.525 119.302 119.914 -0.145 0.000 2.721 781 V HA 0.002 4.121 4.120 -0.002 0.000 0.236 781 V C 2.124 178.017 176.094 -0.335 0.000 1.116 781 V CA 0.613 62.771 62.300 -0.236 0.000 1.148 781 V CB 0.272 31.941 31.823 -0.255 0.000 0.886 781 V HN 0.070 nan 8.190 nan 0.000 0.490 782 V N -0.066 119.616 119.914 -0.387 0.000 2.270 782 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 782 V C 2.539 178.336 176.094 -0.495 0.000 1.043 782 V CA 1.869 63.831 62.300 -0.563 0.000 1.014 782 V CB -0.586 30.635 31.823 -1.004 0.000 0.645 782 V HN 0.365 nan 8.190 nan 0.000 0.447 783 M N -0.600 118.754 119.600 -0.409 0.000 2.156 783 M HA -0.013 4.466 4.480 -0.002 0.000 0.264 783 M C 0.095 176.285 176.300 -0.183 0.000 1.067 783 M CA 1.703 56.851 55.300 -0.255 0.000 1.131 783 M CB -2.489 30.034 32.600 -0.129 0.000 1.368 783 M HN 0.269 nan 8.290 nan 0.000 0.416 784 P HA -0.048 nan 4.420 nan 0.000 0.216 784 P C 1.848 179.033 177.300 -0.191 0.000 1.153 784 P CA 1.151 64.174 63.100 -0.130 0.000 0.848 784 P CB -0.088 31.555 31.700 -0.095 0.000 0.787 785 I N -0.581 119.778 120.570 -0.351 0.000 2.226 785 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 785 I C 2.321 178.158 176.117 -0.467 0.000 1.100 785 I CA 1.469 62.397 61.300 -0.619 0.000 1.374 785 I CB -0.891 36.519 38.000 -0.983 0.000 1.057 785 I HN -0.076 nan 8.210 nan 0.000 0.413 786 A N 1.100 123.718 122.820 -0.336 0.000 1.883 786 A HA -0.233 4.087 4.320 -0.002 0.000 0.217 786 A C 2.394 179.975 177.584 -0.004 0.000 1.186 786 A CA 1.652 53.598 52.037 -0.151 0.000 0.624 786 A CB -0.655 18.242 19.000 -0.172 0.000 0.822 786 A HN 0.330 nan 8.150 nan 0.000 0.444 787 R N -0.864 119.613 120.500 -0.040 0.000 2.120 787 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 787 R C 2.231 178.564 176.300 0.055 0.000 1.123 787 R CA 1.385 57.490 56.100 0.008 0.000 0.975 787 R CB -0.230 30.065 30.300 -0.007 0.000 0.866 787 R HN 0.779 nan 8.270 nan 0.000 0.446 788 E N 0.004 120.252 120.200 0.079 0.000 2.107 788 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 788 E C 1.546 178.334 176.600 0.314 0.000 0.982 788 E CA 0.678 57.192 56.400 0.191 0.000 0.809 788 E CB -0.000 29.860 29.700 0.268 0.000 0.756 788 E HN 0.189 nan 8.360 nan 0.000 0.459 789 F N 1.343 121.389 119.950 0.160 0.000 2.186 789 F HA -0.040 4.486 4.527 -0.002 0.000 0.299 789 F C 0.981 176.860 175.800 0.131 0.000 1.090 789 F CA 1.537 59.683 58.000 0.242 0.000 1.307 789 F CB 0.034 39.121 39.000 0.145 0.000 1.019 789 F HN -0.104 nan 8.300 nan 0.000 0.489 790 S N 0.989 116.715 115.700 0.043 0.000 3.625 790 S HA -0.114 4.355 4.470 -0.002 0.000 0.426 790 S C -2.360 172.137 174.600 -0.171 0.000 0.884 790 S CA 0.035 58.200 58.200 -0.060 0.000 1.322 790 S CB -1.488 61.671 63.200 -0.068 0.000 0.905 790 S HN 0.344 nan 8.310 nan 0.000 0.586 791 P HA 0.341 nan 4.420 nan 0.000 0.274 791 P C 0.394 177.663 177.300 -0.053 0.000 1.237 791 P CA -0.211 62.868 63.100 -0.035 0.000 0.793 791 P CB 0.527 32.349 31.700 0.204 0.000 0.977 792 D N -0.018 120.345 120.400 -0.063 0.000 2.305 792 D HA 0.131 4.771 4.640 -0.002 0.000 0.206 792 D C 0.500 176.783 176.300 -0.029 0.000 0.974 792 D CA 0.906 54.874 54.000 -0.053 0.000 0.871 792 D CB 0.375 41.133 40.800 -0.071 0.000 0.947 792 D HN 0.211 nan 8.370 nan 0.000 0.516 793 L N 0.065 121.282 121.223 -0.010 0.000 2.506 793 L HA 0.314 4.653 4.340 -0.002 0.000 0.257 793 L C -1.784 175.094 176.870 0.014 0.000 0.964 793 L CA -0.669 54.168 54.840 -0.004 0.000 0.836 793 L CB 2.536 44.578 42.059 -0.028 0.000 1.384 793 L HN -0.379 nan 8.230 nan 0.000 0.410 794 V N 4.940 124.862 119.914 0.014 0.000 2.384 794 V HA 0.457 4.576 4.120 -0.002 0.000 0.287 794 V C -0.183 175.907 176.094 -0.006 0.000 1.020 794 V CA -0.418 61.886 62.300 0.007 0.000 0.850 794 V CB 1.367 33.201 31.823 0.017 0.000 0.987 794 V HN 0.526 nan 8.190 nan 0.000 0.436 795 L N 5.290 126.495 121.223 -0.029 0.000 2.295 795 L HA 0.606 4.945 4.340 -0.002 0.000 0.285 795 L C -0.472 176.345 176.870 -0.087 0.000 1.035 795 L CA -0.704 54.115 54.840 -0.034 0.000 0.806 795 L CB 1.887 43.934 42.059 -0.020 0.000 1.214 795 L HN 0.370 nan 8.230 nan 0.000 0.426 796 V N 1.778 121.614 119.914 -0.130 0.000 2.347 796 V HA 0.187 4.306 4.120 -0.002 0.000 0.280 796 V C 0.407 176.314 176.094 -0.311 0.000 1.021 796 V CA -0.451 61.663 62.300 -0.309 0.000 0.847 796 V CB 1.382 32.897 31.823 -0.513 0.000 0.990 796 V HN 0.754 nan 8.190 nan 0.000 0.444 797 S N 4.484 120.001 115.700 -0.304 0.000 3.065 797 S HA 0.306 4.775 4.470 -0.002 0.000 0.311 797 S C 0.760 175.032 174.600 -0.547 0.000 1.204 797 S CA -0.190 57.832 58.200 -0.298 0.000 1.040 797 S CB -0.041 63.054 63.200 -0.176 0.000 1.436 797 S HN 0.927 nan 8.310 nan 0.000 0.532 798 A N 3.662 126.145 122.820 -0.561 0.000 2.923 798 A HA 0.577 4.897 4.320 -0.002 0.000 0.306 798 A C 0.891 178.067 177.584 -0.680 0.000 1.542 798 A CA -0.565 50.994 52.037 -0.797 0.000 1.225 798 A CB -0.296 18.400 19.000 -0.506 0.000 1.147 798 A HN 0.680 nan 8.150 nan 0.000 0.542 799 G N -0.438 108.079 108.800 -0.471 0.000 2.476 799 G HA2 0.507 4.466 3.960 -0.002 0.000 0.286 799 G HA3 0.507 4.466 3.960 -0.002 0.000 0.286 799 G C -0.280 174.331 174.900 -0.482 0.000 1.177 799 G CA -0.400 44.496 45.100 -0.339 0.000 0.870 799 G HN 0.530 nan 8.290 nan 0.000 0.528 800 F N -0.388 119.590 119.950 0.046 0.000 2.791 800 F HA 0.166 4.692 4.527 -0.002 0.000 0.316 800 F C 1.054 176.770 175.800 -0.140 0.000 1.134 800 F CA -0.609 57.268 58.000 -0.205 0.000 1.222 800 F CB 1.035 39.843 39.000 -0.320 0.000 1.034 800 F HN 0.442 nan 8.300 nan 0.000 0.516 801 D N 0.214 120.591 120.400 -0.038 0.000 2.363 801 D HA -0.031 4.608 4.640 -0.002 0.000 0.226 801 D C 1.773 177.915 176.300 -0.263 0.000 1.020 801 D CA 0.578 54.315 54.000 -0.438 0.000 0.892 801 D CB -0.183 40.593 40.800 -0.040 0.000 0.900 801 D HN 0.238 nan 8.370 nan 0.000 0.531 802 A N 0.099 122.965 122.820 0.077 0.000 2.218 802 A HA 0.487 4.806 4.320 -0.002 0.000 0.209 802 A C 1.432 179.156 177.584 0.235 0.000 1.168 802 A CA 0.287 52.426 52.037 0.171 0.000 0.804 802 A CB -0.348 18.800 19.000 0.248 0.000 0.834 802 A HN 0.336 nan 8.150 nan 0.000 0.482 803 A N 0.277 123.299 122.820 0.337 0.000 2.406 803 A HA 0.408 4.728 4.320 -0.002 0.000 0.243 803 A C 0.317 178.101 177.584 0.332 0.000 1.082 803 A CA -0.171 52.108 52.037 0.403 0.000 0.786 803 A CB -0.044 19.205 19.000 0.416 0.000 1.029 803 A HN 0.415 nan 8.150 nan 0.000 0.495 804 E N -0.047 120.288 120.200 0.225 0.000 2.465 804 E HA 0.359 4.708 4.350 -0.002 0.000 0.260 804 E C 0.994 177.658 176.600 0.108 0.000 0.980 804 E CA 1.628 58.119 56.400 0.152 0.000 0.927 804 E CB -0.049 29.739 29.700 0.147 0.000 0.934 804 E HN 1.620 nan 8.360 nan 0.000 0.459 805 G N 3.770 112.593 108.800 0.038 0.000 2.159 805 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.170 805 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.170 805 G C -0.702 174.004 174.900 -0.323 0.000 1.007 805 G CA -0.036 44.991 45.100 -0.122 0.000 0.672 805 G HN 0.653 nan 8.290 nan 0.000 0.507 806 H N 1.362 120.434 119.070 0.003 0.000 2.587 806 H HA 0.518 5.073 4.556 -0.002 0.000 0.325 806 H C -2.113 173.255 175.328 0.066 0.000 1.012 806 H CA -1.410 54.664 56.048 0.045 0.000 1.213 806 H CB 2.038 31.853 29.762 0.088 0.000 1.431 806 H HN 0.171 nan 8.280 nan 0.000 0.492 807 P HA 0.038 nan 4.420 nan 0.000 0.272 807 P C 0.764 178.166 177.300 0.170 0.000 1.240 807 P CA -0.061 63.129 63.100 0.148 0.000 0.791 807 P CB 1.012 32.797 31.700 0.141 0.000 0.978 808 A N 3.004 125.909 122.820 0.142 0.000 2.250 808 A HA -0.225 4.094 4.320 -0.002 0.000 0.259 808 A C -0.750 176.968 177.584 0.223 0.000 2.387 808 A CA 3.030 55.157 52.037 0.151 0.000 0.996 808 A CB -2.994 16.092 19.000 0.144 0.000 0.701 808 A HN 0.543 nan 8.150 nan 0.000 0.499 809 P HA 0.238 nan 4.420 nan 0.000 0.251 809 P C 0.597 178.130 177.300 0.388 0.000 1.223 809 P CA 0.548 63.831 63.100 0.304 0.000 0.796 809 P CB 0.147 31.960 31.700 0.188 0.000 1.068 810 L N -1.967 119.487 121.223 0.385 0.000 2.857 810 L HA 0.511 4.851 4.340 -0.002 0.000 0.249 810 L C 1.338 178.478 176.870 0.450 0.000 1.172 810 L CA 0.323 55.429 54.840 0.443 0.000 0.980 810 L CB 0.188 42.521 42.059 0.458 0.000 1.299 810 L HN 0.070 nan 8.230 nan 0.000 0.535 811 G N -1.477 107.533 108.800 0.349 0.000 2.067 811 G HA2 0.198 4.157 3.960 -0.002 0.000 0.080 811 G HA3 0.198 4.157 3.960 -0.002 0.000 0.080 811 G C 0.723 175.519 174.900 -0.173 0.000 2.159 811 G CA -0.012 45.089 45.100 0.002 0.000 1.192 811 G HN 0.393 nan 8.290 nan 0.000 0.351 812 G N -0.288 108.506 108.800 -0.009 0.000 2.132 812 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.234 812 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.234 812 G C 0.335 175.235 174.900 0.001 0.000 0.989 812 G CA 0.828 45.928 45.100 -0.000 0.000 0.676 812 G HN 1.044 nan 8.290 nan 0.000 0.522 813 Y N -1.532 118.612 120.300 -0.260 0.000 2.565 813 Y HA 0.592 5.142 4.550 -0.001 0.000 0.325 813 Y C 1.369 176.948 175.900 -0.536 0.000 1.221 813 Y CA -0.897 57.012 58.100 -0.318 0.000 1.316 813 Y CB 1.268 39.656 38.460 -0.119 0.000 1.404 813 Y HN 0.181 nan 8.280 nan 0.000 0.527 814 H N -1.146 117.985 119.070 0.101 0.000 2.665 814 H HA 0.214 4.769 4.556 -0.001 0.000 0.248 814 H C -0.755 174.545 175.328 -0.046 0.000 1.175 814 H CA -0.314 55.754 56.048 0.033 0.000 0.952 814 H CB 0.138 29.897 29.762 -0.005 0.000 1.883 814 H HN 0.130 nan 8.280 nan 0.000 0.623 815 V N 2.104 121.978 119.914 -0.066 0.000 2.673 815 V HA 0.014 4.133 4.120 -0.002 0.000 0.303 815 V C 0.917 176.958 176.094 -0.087 0.000 1.046 815 V CA 0.025 62.148 62.300 -0.294 0.000 1.126 815 V CB 0.848 32.188 31.823 -0.804 0.000 0.934 815 V HN 0.587 nan 8.190 nan 0.000 0.487 816 S N 3.846 119.478 115.700 -0.113 0.000 2.616 816 S HA 0.608 5.077 4.470 -0.002 0.000 0.277 816 S C 1.154 175.817 174.600 0.106 0.000 1.234 816 S CA -0.135 58.097 58.200 0.054 0.000 1.028 816 S CB 1.772 65.043 63.200 0.118 0.000 0.988 816 S HN 1.057 nan 8.310 nan 0.000 0.522 817 A N 2.359 125.282 122.820 0.172 0.000 1.908 817 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 817 A C 2.133 179.803 177.584 0.143 0.000 1.181 817 A CA 1.413 53.561 52.037 0.186 0.000 0.627 817 A CB -0.815 18.218 19.000 0.056 0.000 0.818 817 A HN 0.910 nan 8.150 nan 0.000 0.445 818 K N -0.972 119.502 120.400 0.124 0.000 2.209 818 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 818 K C 2.088 178.873 176.600 0.309 0.000 1.048 818 K CA 1.224 57.615 56.287 0.173 0.000 0.940 818 K CB -0.539 32.008 32.500 0.077 0.000 0.729 818 K HN 0.611 nan 8.250 nan 0.000 0.451 819 C N 0.447 119.862 119.300 0.190 0.000 2.476 819 C HA -0.079 4.380 4.460 -0.002 0.000 0.278 819 C C 2.405 177.173 174.990 -0.370 0.000 1.274 819 C CA 0.367 59.283 59.018 -0.169 0.000 1.713 819 C CB -1.049 26.417 27.740 -0.457 0.000 2.039 819 C HN 0.365 nan 8.230 nan 0.000 0.484 820 F N 1.634 121.410 119.950 -0.289 0.000 2.161 820 F HA 0.021 4.547 4.527 -0.001 0.000 0.300 820 F C 2.565 178.211 175.800 -0.257 0.000 1.089 820 F CA 1.824 59.543 58.000 -0.468 0.000 1.282 820 F CB -1.259 37.557 39.000 -0.305 0.000 1.010 820 F HN 0.349 nan 8.300 nan 0.000 0.485 821 G N -1.784 107.070 108.800 0.090 0.000 2.408 821 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.217 821 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.217 821 G C 1.556 176.537 174.900 0.135 0.000 1.150 821 G CA 0.614 45.782 45.100 0.114 0.000 0.776 821 G HN 0.361 nan 8.290 nan 0.000 0.542 822 Y N 0.941 121.237 120.300 -0.006 0.000 2.242 822 Y HA 0.060 4.610 4.550 -0.001 0.000 0.291 822 Y C 2.892 178.719 175.900 -0.122 0.000 1.137 822 Y CA 1.215 59.304 58.100 -0.018 0.000 1.181 822 Y CB -0.121 38.344 38.460 0.008 0.000 0.989 822 Y HN 0.118 nan 8.280 nan 0.000 0.527 823 M N -1.250 118.158 119.600 -0.321 0.000 2.086 823 M HA -0.240 4.239 4.480 -0.002 0.000 0.261 823 M C 1.984 178.289 176.300 0.008 0.000 1.067 823 M CA 2.159 57.154 55.300 -0.509 0.000 1.116 823 M CB -0.691 31.343 32.600 -0.944 0.000 1.348 823 M HN 0.133 nan 8.290 nan 0.000 0.407 824 T N 0.091 114.722 114.554 0.129 0.000 2.665 824 T HA -0.260 4.089 4.350 -0.002 0.000 0.268 824 T C 1.747 176.533 174.700 0.143 0.000 1.035 824 T CA 1.673 63.939 62.100 0.278 0.000 1.151 824 T CB -0.371 68.653 68.868 0.262 0.000 0.862 824 T HN 0.469 nan 8.240 nan 0.000 0.438 825 Q N 0.531 120.358 119.800 0.047 0.000 2.061 825 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 825 Q C 2.452 178.428 176.000 -0.040 0.000 0.984 825 Q CA 1.437 57.242 55.803 0.002 0.000 0.846 825 Q CB -0.120 28.608 28.738 -0.017 0.000 0.902 825 Q HN 0.624 nan 8.270 nan 0.000 0.421 826 Q N 0.114 119.837 119.800 -0.128 0.000 2.045 826 Q HA -0.199 4.141 4.340 -0.002 0.000 0.206 826 Q C 2.291 178.343 176.000 0.087 0.000 0.991 826 Q CA 1.602 57.382 55.803 -0.039 0.000 0.851 826 Q CB -0.263 28.485 28.738 0.017 0.000 0.911 826 Q HN 0.447 nan 8.270 nan 0.000 0.418 827 L N -0.014 121.320 121.223 0.185 0.000 2.187 827 L HA -0.176 4.163 4.340 -0.002 0.000 0.213 827 L C 2.357 179.282 176.870 0.092 0.000 1.100 827 L CA 0.843 55.777 54.840 0.156 0.000 0.765 827 L CB -0.354 41.840 42.059 0.224 0.000 0.904 827 L HN 0.329 nan 8.230 nan 0.000 0.437 828 M N -0.615 119.035 119.600 0.084 0.000 2.549 828 M HA -0.104 4.375 4.480 -0.002 0.000 0.260 828 M C 1.312 177.639 176.300 0.045 0.000 1.076 828 M CA 0.867 56.206 55.300 0.065 0.000 1.090 828 M CB -0.268 32.372 32.600 0.067 0.000 1.418 828 M HN 0.243 nan 8.290 nan 0.000 0.486 829 N N 0.528 119.250 118.700 0.037 0.000 2.515 829 N HA 0.127 4.866 4.740 -0.002 0.000 0.185 829 N C 0.216 175.740 175.510 0.023 0.000 1.109 829 N CA 0.594 53.660 53.050 0.027 0.000 0.903 829 N CB 0.179 38.678 38.487 0.020 0.000 0.969 829 N HN 0.343 nan 8.380 nan 0.000 0.450 830 L N -0.427 120.813 121.223 0.028 0.000 2.375 830 L HA 0.433 4.773 4.340 -0.002 0.000 0.268 830 L C 1.173 178.056 176.870 0.022 0.000 1.058 830 L CA -0.697 54.156 54.840 0.022 0.000 0.803 830 L CB 1.011 43.084 42.059 0.025 0.000 1.212 830 L HN -0.061 nan 8.230 nan 0.000 0.451 831 A N 1.473 124.301 122.820 0.013 0.000 2.829 831 A HA -0.150 4.169 4.320 -0.002 0.000 0.267 831 A C 1.265 178.853 177.584 0.006 0.000 1.370 831 A CA 1.108 53.148 52.037 0.005 0.000 0.900 831 A CB -2.218 16.789 19.000 0.012 0.000 1.044 831 A HN 1.823 nan 8.150 nan 0.000 0.691 832 G N -2.826 105.980 108.800 0.010 0.000 2.147 832 G HA2 0.294 4.253 3.960 -0.002 0.000 0.244 832 G HA3 0.294 4.253 3.960 -0.002 0.000 0.244 832 G C 1.148 176.060 174.900 0.020 0.000 1.005 832 G CA 0.849 45.956 45.100 0.012 0.000 0.713 832 G HN 2.874 nan 8.290 nan 0.000 0.515 833 G N -1.664 107.153 108.800 0.027 0.000 2.175 833 G HA2 0.185 4.144 3.960 -0.002 0.000 0.244 833 G HA3 0.185 4.144 3.960 -0.002 0.000 0.244 833 G C 0.773 175.698 174.900 0.042 0.000 0.982 833 G CA 1.125 46.248 45.100 0.038 0.000 0.641 833 G HN 2.286 nan 8.290 nan 0.000 0.527 834 A N 0.513 123.352 122.820 0.032 0.000 2.805 834 A HA 0.642 4.961 4.320 -0.002 0.000 0.301 834 A C 0.197 177.803 177.584 0.036 0.000 1.557 834 A CA 0.343 52.399 52.037 0.031 0.000 1.254 834 A CB 0.218 19.226 19.000 0.014 0.000 1.114 834 A HN 1.122 nan 8.150 nan 0.000 0.553 835 V N 3.467 123.413 119.914 0.053 0.000 2.483 835 V HA 0.361 4.480 4.120 -0.002 0.000 0.297 835 V C -0.394 175.746 176.094 0.078 0.000 1.027 835 V CA -0.557 61.779 62.300 0.061 0.000 0.855 835 V CB 1.782 33.652 31.823 0.078 0.000 0.995 835 V HN 0.453 nan 8.190 nan 0.000 0.424 836 V N 6.018 125.973 119.914 0.069 0.000 2.384 836 V HA 0.481 4.600 4.120 -0.002 0.000 0.287 836 V C -0.101 176.049 176.094 0.092 0.000 1.020 836 V CA -0.552 61.808 62.300 0.100 0.000 0.850 836 V CB 1.604 33.480 31.823 0.088 0.000 0.987 836 V HN 0.629 nan 8.190 nan 0.000 0.436 837 L N 4.118 125.442 121.223 0.168 0.000 2.312 837 L HA 0.830 5.169 4.340 -0.002 0.000 0.281 837 L C 0.319 177.390 176.870 0.334 0.000 1.070 837 L CA -0.370 54.576 54.840 0.177 0.000 0.805 837 L CB 1.443 43.588 42.059 0.143 0.000 1.174 837 L HN 0.728 nan 8.230 nan 0.000 0.434 838 A N 4.429 127.361 122.820 0.186 0.000 2.335 838 A HA 0.474 4.793 4.320 -0.002 0.000 0.304 838 A C -0.512 177.170 177.584 0.163 0.000 1.118 838 A CA -0.540 51.601 52.037 0.174 0.000 0.757 838 A CB 1.247 20.294 19.000 0.079 0.000 1.188 838 A HN 0.737 nan 8.150 nan 0.000 0.460 839 L N 2.813 124.185 121.223 0.249 0.000 2.499 839 L HA 0.100 4.439 4.340 -0.002 0.000 0.273 839 L C 0.487 177.397 176.870 0.067 0.000 1.195 839 L CA 0.405 55.384 54.840 0.231 0.000 0.882 839 L CB 0.500 42.710 42.059 0.251 0.000 1.133 839 L HN 0.876 nan 8.230 nan 0.000 0.483 840 E N 3.079 123.258 120.200 -0.034 0.000 3.592 840 E HA 0.305 4.654 4.350 -0.002 0.000 0.326 840 E C 0.298 176.926 176.600 0.046 0.000 0.745 840 E CA 0.059 56.417 56.400 -0.070 0.000 1.407 840 E CB -0.224 29.265 29.700 -0.351 0.000 2.564 840 E HN 0.715 nan 8.360 nan 0.000 0.527 841 G N -0.859 107.978 108.800 0.061 0.000 2.606 841 G HA2 0.495 4.454 3.960 -0.002 0.000 0.262 841 G HA3 0.495 4.454 3.960 -0.002 0.000 0.262 841 G C -0.105 174.915 174.900 0.200 0.000 1.394 841 G CA 0.052 45.273 45.100 0.201 0.000 1.044 841 G HN 0.542 nan 8.290 nan 0.000 0.553 842 G N -2.243 106.720 108.800 0.271 0.000 2.911 842 G HA2 0.323 4.282 3.960 -0.002 0.000 0.686 842 G HA3 0.323 4.282 3.960 -0.002 0.000 0.686 842 G C -0.209 174.963 174.900 0.452 0.000 1.136 842 G CA 0.762 46.048 45.100 0.311 0.000 0.764 842 G HN 2.060 nan 8.290 nan 0.000 0.626 843 H N -0.006 119.387 119.070 0.538 0.000 3.734 843 H HA 0.370 4.925 4.556 -0.002 0.000 0.253 843 H C 0.586 176.021 175.328 0.178 0.000 1.072 843 H CA 0.647 56.859 56.048 0.275 0.000 1.147 843 H CB 0.237 30.130 29.762 0.219 0.000 1.495 843 H HN 0.629 nan 8.280 nan 0.000 0.588 844 D N 1.462 121.564 120.400 -0.497 0.000 2.434 844 D HA -0.019 4.621 4.640 -0.002 0.000 0.252 844 D C 1.267 177.511 176.300 -0.093 0.000 1.185 844 D CA 0.092 53.840 54.000 -0.418 0.000 0.886 844 D CB 0.796 41.202 40.800 -0.657 0.000 1.148 844 D HN 0.382 nan 8.370 nan 0.000 0.483 845 L N 2.869 124.089 121.223 -0.005 0.000 2.017 845 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 845 L C 2.612 179.495 176.870 0.022 0.000 1.073 845 L CA 1.676 56.545 54.840 0.049 0.000 0.745 845 L CB -0.990 41.117 42.059 0.081 0.000 0.894 845 L HN 0.667 nan 8.230 nan 0.000 0.432 846 T N -2.293 112.259 114.554 -0.004 0.000 2.701 846 T HA -0.125 4.224 4.350 -0.002 0.000 0.263 846 T C 2.011 176.702 174.700 -0.015 0.000 1.040 846 T CA 1.002 63.098 62.100 -0.008 0.000 1.147 846 T CB -0.431 68.431 68.868 -0.010 0.000 0.865 846 T HN 0.289 nan 8.240 nan 0.000 0.426 847 A N 2.985 125.794 122.820 -0.018 0.000 1.894 847 A HA -0.137 4.182 4.320 -0.002 0.000 0.220 847 A C 2.510 180.089 177.584 -0.009 0.000 1.237 847 A CA 2.590 54.638 52.037 0.018 0.000 0.660 847 A CB -1.224 17.810 19.000 0.056 0.000 0.835 847 A HN 0.980 nan 8.150 nan 0.000 0.461 848 I N -3.394 117.191 120.570 0.025 0.000 2.761 848 I HA -0.105 4.064 4.170 -0.002 0.000 0.261 848 I C 2.174 178.226 176.117 -0.108 0.000 1.198 848 I CA 1.328 62.620 61.300 -0.014 0.000 1.482 848 I CB -0.594 37.518 38.000 0.187 0.000 1.100 848 I HN 0.286 nan 8.210 nan 0.000 0.445 849 C N 1.601 120.874 119.300 -0.045 0.000 2.522 849 C HA -0.044 4.416 4.460 -0.002 0.000 0.280 849 C C 2.414 177.352 174.990 -0.087 0.000 1.303 849 C CA 0.760 59.758 59.018 -0.035 0.000 1.709 849 C CB -0.800 26.942 27.740 0.004 0.000 2.071 849 C HN 0.546 nan 8.230 nan 0.000 0.492 850 D N 1.348 121.699 120.400 -0.082 0.000 2.133 850 D HA -0.151 4.488 4.640 -0.002 0.000 0.192 850 D C 2.203 178.408 176.300 -0.158 0.000 1.001 850 D CA 2.025 55.975 54.000 -0.083 0.000 0.844 850 D CB -0.471 40.304 40.800 -0.042 0.000 0.944 850 D HN 0.532 nan 8.370 nan 0.000 0.447 851 A N 0.361 122.989 122.820 -0.319 0.000 1.898 851 A HA -0.067 4.252 4.320 -0.002 0.000 0.214 851 A C 2.444 179.580 177.584 -0.747 0.000 1.183 851 A CA 1.470 53.161 52.037 -0.577 0.000 0.622 851 A CB -0.399 17.970 19.000 -1.052 0.000 0.824 851 A HN 0.152 nan 8.150 nan 0.000 0.444 852 S N -0.274 114.977 115.700 -0.749 0.000 2.370 852 S HA -0.214 4.255 4.470 -0.002 0.000 0.226 852 S C 1.917 176.430 174.600 -0.144 0.000 1.033 852 S CA 1.480 59.457 58.200 -0.372 0.000 1.011 852 S CB -0.334 62.921 63.200 0.091 0.000 0.852 852 S HN 0.725 nan 8.310 nan 0.000 0.457 853 E N 1.336 121.477 120.200 -0.098 0.000 2.033 853 E HA -0.231 4.118 4.350 -0.002 0.000 0.199 853 E C 2.259 178.838 176.600 -0.034 0.000 1.011 853 E CA 1.234 57.611 56.400 -0.037 0.000 0.815 853 E CB -0.331 29.345 29.700 -0.041 0.000 0.755 853 E HN 0.463 nan 8.360 nan 0.000 0.451 854 A N 0.571 123.358 122.820 -0.054 0.000 1.892 854 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 854 A C 2.557 180.146 177.584 0.009 0.000 1.188 854 A CA 1.770 53.801 52.037 -0.010 0.000 0.631 854 A CB -1.122 17.884 19.000 0.010 0.000 0.822 854 A HN 0.569 nan 8.150 nan 0.000 0.447 855 C N -1.412 117.870 119.300 -0.030 0.000 2.432 855 C HA -0.068 4.391 4.460 -0.002 0.000 0.277 855 C C 2.754 177.753 174.990 0.015 0.000 1.249 855 C CA 1.060 60.084 59.018 0.010 0.000 1.725 855 C CB -1.333 26.387 27.740 -0.034 0.000 2.028 855 C HN 0.472 nan 8.230 nan 0.000 0.477 856 V N 1.396 121.312 119.914 0.003 0.000 2.343 856 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 856 V C 2.717 178.856 176.094 0.075 0.000 1.051 856 V CA 2.180 64.532 62.300 0.087 0.000 1.036 856 V CB -1.312 30.602 31.823 0.150 0.000 0.654 856 V HN 0.604 nan 8.190 nan 0.000 0.451 857 A N 0.210 123.061 122.820 0.050 0.000 1.865 857 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 857 A C 2.457 180.077 177.584 0.060 0.000 1.191 857 A CA 2.395 54.460 52.037 0.046 0.000 0.623 857 A CB -0.967 18.052 19.000 0.032 0.000 0.826 857 A HN 0.590 nan 8.150 nan 0.000 0.444 858 A N -0.871 121.991 122.820 0.069 0.000 1.908 858 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 858 A C 1.954 179.589 177.584 0.084 0.000 1.181 858 A CA 1.756 53.843 52.037 0.083 0.000 0.627 858 A CB -0.568 18.492 19.000 0.099 0.000 0.818 858 A HN 0.408 nan 8.150 nan 0.000 0.445 859 L N -0.757 120.520 121.223 0.090 0.000 2.187 859 L HA -0.070 4.270 4.340 -0.002 0.000 0.213 859 L C 1.725 178.646 176.870 0.085 0.000 1.100 859 L CA 1.311 56.209 54.840 0.097 0.000 0.765 859 L CB -0.837 41.294 42.059 0.120 0.000 0.904 859 L HN 0.373 nan 8.230 nan 0.000 0.437 860 L N -0.916 120.352 121.223 0.075 0.000 2.737 860 L HA 0.231 4.570 4.340 -0.002 0.000 0.236 860 L C 1.365 178.268 176.870 0.054 0.000 1.219 860 L CA 0.385 55.263 54.840 0.063 0.000 1.021 860 L CB -0.609 41.483 42.059 0.055 0.000 1.291 860 L HN 0.431 nan 8.230 nan 0.000 0.470 861 G N -0.219 108.616 108.800 0.058 0.000 2.155 861 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.257 861 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.257 861 G C 0.313 175.244 174.900 0.052 0.000 0.983 861 G CA 0.014 45.146 45.100 0.053 0.000 0.676 861 G HN 0.489 nan 8.290 nan 0.000 0.528 862 N N 0.321 119.054 118.700 0.055 0.000 2.514 862 N HA 0.365 5.104 4.740 -0.002 0.000 0.277 862 N C 0.205 175.757 175.510 0.070 0.000 1.126 862 N CA -0.083 52.999 53.050 0.053 0.000 0.978 862 N CB 0.361 38.876 38.487 0.046 0.000 1.106 862 N HN 0.374 nan 8.380 nan 0.000 0.461 863 R N 1.557 122.100 120.500 0.071 0.000 2.589 863 R HA 0.455 4.794 4.340 -0.002 0.000 0.293 863 R C -0.713 175.655 176.300 0.113 0.000 0.963 863 R CA -0.838 55.323 56.100 0.102 0.000 0.905 863 R CB 1.806 32.161 30.300 0.091 0.000 1.144 863 R HN 0.241 nan 8.270 nan 0.000 0.459 864 V N 2.159 122.189 119.914 0.193 0.000 2.394 864 V HA 0.084 4.203 4.120 -0.002 0.000 0.282 864 V C -0.279 175.891 176.094 0.126 0.000 1.031 864 V CA -0.569 61.835 62.300 0.173 0.000 0.881 864 V CB 1.505 33.523 31.823 0.325 0.000 0.982 864 V HN 0.668 nan 8.190 nan 0.000 0.451 865 D N 6.428 126.818 120.400 -0.017 0.000 2.359 865 D HA 0.376 5.015 4.640 -0.002 0.000 0.230 865 D C -1.708 174.491 176.300 -0.169 0.000 1.118 865 D CA -2.032 51.938 54.000 -0.050 0.000 0.844 865 D CB 2.109 42.877 40.800 -0.054 0.000 1.059 865 D HN 0.205 nan 8.370 nan 0.000 0.493 866 P HA 0.002 nan 4.420 nan 0.000 0.226 866 P C 1.169 178.425 177.300 -0.073 0.000 1.153 866 P CA 0.629 63.666 63.100 -0.105 0.000 0.777 866 P CB 0.183 31.843 31.700 -0.065 0.000 0.794 867 L N -0.599 120.573 121.223 -0.084 0.000 2.478 867 L HA -0.007 4.332 4.340 -0.002 0.000 0.223 867 L C 2.325 179.106 176.870 -0.148 0.000 1.140 867 L CA 1.149 55.940 54.840 -0.080 0.000 0.842 867 L CB -0.998 41.033 42.059 -0.045 0.000 0.953 867 L HN 0.070 nan 8.230 nan 0.000 0.452 868 S N -0.896 114.665 115.700 -0.232 0.000 2.481 868 S HA -0.031 4.439 4.470 -0.002 0.000 0.231 868 S C 0.751 175.147 174.600 -0.340 0.000 0.996 868 S CA 0.436 58.477 58.200 -0.266 0.000 0.942 868 S CB -0.044 62.987 63.200 -0.281 0.000 0.768 868 S HN 0.306 nan 8.310 nan 0.000 0.520 869 E N 1.095 121.020 120.200 -0.457 0.000 2.176 869 E HA 0.315 4.664 4.350 -0.002 0.000 0.267 869 E C 0.066 176.508 176.600 -0.262 0.000 0.893 869 E CA -0.576 55.523 56.400 -0.502 0.000 0.761 869 E CB 1.604 30.655 29.700 -1.080 0.000 1.133 869 E HN 0.161 nan 8.360 nan 0.000 0.409 870 E N 2.099 122.197 120.200 -0.169 0.000 2.110 870 E HA -0.123 4.227 4.350 -0.002 0.000 0.193 870 E C 1.797 178.382 176.600 -0.025 0.000 0.988 870 E CA 1.283 57.636 56.400 -0.079 0.000 0.804 870 E CB -0.214 29.446 29.700 -0.067 0.000 0.745 870 E HN 0.793 nan 8.360 nan 0.000 0.458 871 G N 0.120 108.904 108.800 -0.027 0.000 2.469 871 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.220 871 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.220 871 G C 0.829 175.873 174.900 0.241 0.000 1.136 871 G CA 0.704 45.858 45.100 0.090 0.000 0.759 871 G HN 0.249 nan 8.290 nan 0.000 0.562 872 W N 0.486 121.731 121.300 -0.092 0.000 3.180 872 W HA 0.378 5.037 4.660 -0.002 0.000 0.254 872 W C 2.159 178.633 176.519 -0.074 0.000 1.318 872 W CA -0.486 56.802 57.345 -0.096 0.000 1.608 872 W CB -0.028 29.351 29.460 -0.135 0.000 1.124 872 W HN 0.221 nan 8.180 nan 0.000 0.694 873 K N 0.135 120.618 120.400 0.138 0.000 2.244 873 K HA -0.031 4.288 4.320 -0.002 0.000 0.200 873 K C 1.098 177.721 176.600 0.038 0.000 1.052 873 K CA 0.030 56.358 56.287 0.067 0.000 0.980 873 K CB 0.163 32.683 32.500 0.034 0.000 0.838 873 K HN -0.026 nan 8.250 nan 0.000 0.481 874 Q N 1.952 121.773 119.800 0.034 0.000 2.394 874 Q HA -0.105 4.234 4.340 -0.002 0.000 0.303 874 Q C -1.087 174.910 176.000 -0.005 0.000 1.117 874 Q CA 0.828 56.636 55.803 0.009 0.000 0.966 874 Q CB 0.568 29.309 28.738 0.006 0.000 1.275 874 Q HN -0.022 nan 8.270 nan 0.000 0.429 875 K N 4.058 124.449 120.400 -0.016 0.000 2.185 875 K HA 0.315 4.634 4.320 -0.002 0.000 0.271 875 K C -2.288 174.287 176.600 -0.043 0.000 1.013 875 K CA -1.661 54.612 56.287 -0.023 0.000 0.943 875 K CB 0.467 32.956 32.500 -0.018 0.000 0.998 875 K HN 0.499 nan 8.250 nan 0.000 0.468 876 P HA -0.065 nan 4.420 nan 0.000 0.267 876 P C -0.842 176.414 177.300 -0.073 0.000 1.200 876 P CA -0.263 62.790 63.100 -0.077 0.000 0.772 876 P CB 0.317 31.984 31.700 -0.054 0.000 0.855 877 N N 2.050 120.686 118.700 -0.107 0.000 2.288 877 N HA -0.016 4.723 4.740 -0.002 0.000 0.237 877 N C 0.664 176.141 175.510 -0.056 0.000 1.311 877 N CA -0.325 52.674 53.050 -0.085 0.000 0.909 877 N CB -0.097 38.327 38.487 -0.106 0.000 1.167 877 N HN 0.136 nan 8.380 nan 0.000 0.476 878 L N 0.694 121.895 121.223 -0.036 0.000 2.072 878 L HA 0.045 4.384 4.340 -0.002 0.000 0.205 878 L C 1.329 178.200 176.870 0.003 0.000 1.079 878 L CA 1.496 56.329 54.840 -0.012 0.000 0.752 878 L CB -1.786 40.270 42.059 -0.006 0.000 0.906 878 L HN 0.716 nan 8.230 nan 0.000 0.436 879 N N -0.446 118.250 118.700 -0.006 0.000 2.060 879 N HA -0.256 4.483 4.740 -0.002 0.000 0.195 879 N C 1.756 177.301 175.510 0.058 0.000 1.028 879 N CA 1.517 54.578 53.050 0.020 0.000 0.861 879 N CB -0.220 38.266 38.487 -0.002 0.000 1.029 879 N HN 0.493 nan 8.380 nan 0.000 0.428 880 A N 1.025 123.849 122.820 0.007 0.000 1.898 880 A HA -0.030 4.289 4.320 -0.002 0.000 0.214 880 A C 2.054 179.739 177.584 0.169 0.000 1.183 880 A CA 0.671 52.766 52.037 0.096 0.000 0.622 880 A CB -0.275 18.600 19.000 -0.209 0.000 0.824 880 A HN 0.109 nan 8.150 nan 0.000 0.444 881 I N 0.268 120.879 120.570 0.068 0.000 2.151 881 I HA -0.261 3.908 4.170 -0.002 0.000 0.243 881 I C 2.538 178.692 176.117 0.062 0.000 1.080 881 I CA 1.676 63.011 61.300 0.057 0.000 1.339 881 I CB -1.305 36.709 38.000 0.025 0.000 1.039 881 I HN 0.363 nan 8.210 nan 0.000 0.409 882 R N 0.149 120.685 120.500 0.060 0.000 2.096 882 R HA -0.105 4.235 4.340 -0.002 0.000 0.235 882 R C 2.443 178.780 176.300 0.061 0.000 1.127 882 R CA 1.593 57.725 56.100 0.053 0.000 0.968 882 R CB -0.276 30.053 30.300 0.049 0.000 0.861 882 R HN 0.313 nan 8.270 nan 0.000 0.440 883 S N 1.049 116.812 115.700 0.104 0.000 2.383 883 S HA -0.056 4.413 4.470 -0.002 0.000 0.227 883 S C 1.925 176.518 174.600 -0.013 0.000 1.026 883 S CA 0.943 59.188 58.200 0.076 0.000 0.981 883 S CB -0.104 63.218 63.200 0.202 0.000 0.818 883 S HN 0.216 nan 8.310 nan 0.000 0.472 884 L N 1.201 122.438 121.223 0.022 0.000 2.109 884 L HA -0.050 4.289 4.340 -0.002 0.000 0.207 884 L C 2.557 179.416 176.870 -0.018 0.000 1.086 884 L CA 1.043 55.865 54.840 -0.031 0.000 0.760 884 L CB -0.538 41.532 42.059 0.018 0.000 0.910 884 L HN 0.325 nan 8.230 nan 0.000 0.437 885 E N 0.407 120.612 120.200 0.007 0.000 2.085 885 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 885 E C 2.312 178.915 176.600 0.005 0.000 0.994 885 E CA 1.281 57.686 56.400 0.009 0.000 0.801 885 E CB -0.155 29.554 29.700 0.015 0.000 0.743 885 E HN 0.505 nan 8.360 nan 0.000 0.453 886 A N 0.962 123.783 122.820 0.002 0.000 1.883 886 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 886 A C 2.537 180.125 177.584 0.007 0.000 1.186 886 A CA 1.473 53.511 52.037 0.000 0.000 0.624 886 A CB -0.819 18.177 19.000 -0.006 0.000 0.822 886 A HN 0.126 nan 8.150 nan 0.000 0.444 887 V N 0.222 120.130 119.914 -0.010 0.000 2.287 887 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 887 V C 2.439 178.588 176.094 0.092 0.000 1.053 887 V CA 2.246 64.566 62.300 0.034 0.000 1.027 887 V CB -0.826 30.950 31.823 -0.078 0.000 0.646 887 V HN 0.578 nan 8.190 nan 0.000 0.447 888 I N -0.310 120.283 120.570 0.038 0.000 2.163 888 I HA -0.291 3.878 4.170 -0.002 0.000 0.243 888 I C 2.750 178.899 176.117 0.053 0.000 1.085 888 I CA 2.097 63.427 61.300 0.050 0.000 1.347 888 I CB -0.506 37.505 38.000 0.018 0.000 1.044 888 I HN 0.218 nan 8.210 nan 0.000 0.408 889 R N 0.816 121.332 120.500 0.026 0.000 2.096 889 R HA -0.189 4.150 4.340 -0.002 0.000 0.240 889 R C 2.257 178.552 176.300 -0.007 0.000 1.139 889 R CA 2.062 58.165 56.100 0.005 0.000 0.952 889 R CB -0.301 29.998 30.300 -0.001 0.000 0.854 889 R HN 0.190 nan 8.270 nan 0.000 0.436 890 V N 0.109 120.027 119.914 0.007 0.000 2.307 890 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 890 V C 2.000 178.037 176.094 -0.095 0.000 1.045 890 V CA 1.732 64.004 62.300 -0.047 0.000 1.024 890 V CB -0.596 31.202 31.823 -0.042 0.000 0.651 890 V HN 0.466 nan 8.190 nan 0.000 0.449 891 H N -0.080 119.070 119.070 0.132 0.000 2.539 891 H HA 0.080 4.635 4.556 -0.002 0.000 0.267 891 H C 2.395 177.834 175.328 0.185 0.000 0.982 891 H CA 0.952 57.167 56.048 0.279 0.000 1.146 891 H CB 0.189 30.131 29.762 0.301 0.000 1.382 891 H HN 0.603 nan 8.280 nan 0.000 0.577 892 S N 0.734 116.494 115.700 0.101 0.000 2.399 892 S HA -0.180 4.289 4.470 -0.002 0.000 0.231 892 S C 2.012 176.551 174.600 -0.102 0.000 1.022 892 S CA 1.098 59.313 58.200 0.024 0.000 0.983 892 S CB -0.027 63.165 63.200 -0.012 0.000 0.803 892 S HN 0.323 nan 8.310 nan 0.000 0.480 893 K N 0.093 120.323 120.400 -0.282 0.000 2.209 893 K HA -0.106 4.213 4.320 -0.002 0.000 0.204 893 K C 1.040 177.201 176.600 -0.731 0.000 1.048 893 K CA 1.421 57.354 56.287 -0.591 0.000 0.940 893 K CB -0.150 31.820 32.500 -0.884 0.000 0.729 893 K HN 0.581 nan 8.250 nan 0.000 0.451 894 Y N -2.449 117.731 120.300 -0.199 0.000 2.526 894 Y HA 0.224 4.773 4.550 -0.001 0.000 0.265 894 Y C -0.292 175.148 175.900 -0.766 0.000 1.092 894 Y CA -0.595 57.197 58.100 -0.514 0.000 1.277 894 Y CB 0.426 38.493 38.460 -0.656 0.000 1.228 894 Y HN -0.023 nan 8.280 nan 0.000 0.507 895 W N 0.171 121.513 121.300 0.070 0.000 2.538 895 W HA 0.561 5.220 4.660 -0.002 0.000 0.322 895 W C 1.270 177.790 176.519 0.002 0.000 1.028 895 W CA -0.917 56.443 57.345 0.025 0.000 1.228 895 W CB 1.316 30.787 29.460 0.019 0.000 1.356 895 W HN 0.024 nan 8.180 nan 0.000 0.452 896 G N 0.962 109.871 108.800 0.181 0.000 2.545 896 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.222 896 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.222 896 G C 1.378 176.346 174.900 0.115 0.000 1.126 896 G CA 1.766 46.934 45.100 0.112 0.000 0.754 896 G HN 0.789 nan 8.290 nan 0.000 0.583 897 C N -0.932 118.460 119.300 0.153 0.000 2.500 897 C HA 0.365 4.824 4.460 -0.002 0.000 0.273 897 C C 2.328 177.359 174.990 0.068 0.000 1.428 897 C CA 0.304 59.373 59.018 0.086 0.000 1.766 897 C CB -0.436 27.334 27.740 0.050 0.000 1.817 897 C HN 0.287 nan 8.230 nan 0.000 0.543 898 M N 0.464 120.134 119.600 0.117 0.000 2.371 898 M HA 0.230 4.709 4.480 -0.002 0.000 0.246 898 M C 0.893 177.234 176.300 0.069 0.000 1.103 898 M CA 0.424 55.780 55.300 0.095 0.000 1.010 898 M CB -0.825 31.873 32.600 0.164 0.000 1.457 898 M HN 0.571 nan 8.290 nan 0.000 0.486 899 Q N 0.000 119.835 119.800 0.059 0.000 2.315 899 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 899 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 899 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 899 Q HN 0.000 nan 8.270 nan 0.000 0.481