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 2pnl_1_C DATA FIRST_RESID 514 DATA SEQUENCE GKFSRALKNR LESANYEEVE LPPPSKGVIV PVVHTVKSAP GEAFGSLAII DATA SEQUENCE IPGEYPELLD ANQQVLSHFA NDTGSVWGIG EDIPFEGDNX CYTALPLKEI DATA SEQUENCE KRNGNIVVEK IFAGPIXGPS AQLGLSLLVN DIEDGVPRXV FTGEIADDEE DATA SEQUENCE TIIPICGVDI AAIAAHEQGL PLIGNQPGVD EEVRNTSLAA HLIQTGTLPV DATA SEQUENCE QRA 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 514 G HA2 0.000 nan 3.960 nan 0.000 0.244 514 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 514 G C 0.000 174.937 174.900 0.061 0.000 0.946 514 G CA 0.000 45.121 45.100 0.035 0.000 0.502 515 K N 0.494 120.935 120.400 0.069 0.000 2.130 515 K HA 0.530 4.849 4.320 -0.000 0.000 0.268 515 K C -0.704 175.982 176.600 0.143 0.000 0.983 515 K CA -0.836 55.514 56.287 0.106 0.000 0.893 515 K CB 2.230 34.781 32.500 0.086 0.000 1.066 515 K HN 0.420 nan 8.250 nan 0.000 0.450 516 F N 2.143 122.128 119.950 0.059 0.000 2.604 516 F HA -0.092 4.435 4.527 -0.000 0.000 0.393 516 F C 0.079 175.929 175.800 0.084 0.000 1.043 516 F CA 1.060 59.111 58.000 0.085 0.000 1.227 516 F CB 0.486 39.527 39.000 0.069 0.000 1.016 516 F HN 0.630 nan 8.300 nan 0.000 0.556 517 S N 6.560 121.881 115.700 -0.632 0.000 2.774 517 S HA 0.309 4.779 4.470 -0.000 0.000 0.297 517 S C 0.687 174.845 174.600 -0.736 0.000 1.143 517 S CA -0.875 57.026 58.200 -0.499 0.000 1.090 517 S CB 0.997 64.086 63.200 -0.184 0.000 1.019 517 S HN 0.911 nan 8.310 nan 0.000 0.482 518 R N 3.632 123.719 120.500 -0.688 0.000 2.148 518 R HA 0.084 4.424 4.340 -0.000 0.000 0.227 518 R C 2.117 178.232 176.300 -0.309 0.000 1.103 518 R CA 1.749 57.577 56.100 -0.453 0.000 0.983 518 R CB -0.336 29.910 30.300 -0.090 0.000 0.874 518 R HN 0.715 nan 8.270 nan 0.000 0.451 519 A N 0.643 123.323 122.820 -0.233 0.000 1.873 519 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 519 A C 1.966 179.425 177.584 -0.209 0.000 1.186 519 A CA 1.258 53.193 52.037 -0.171 0.000 0.616 519 A CB -0.601 18.335 19.000 -0.106 0.000 0.823 519 A HN 0.369 nan 8.150 nan 0.000 0.442 520 L N 0.085 121.174 121.223 -0.224 0.000 2.017 520 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 520 L C 2.320 178.877 176.870 -0.522 0.000 1.073 520 L CA 2.697 57.421 54.840 -0.194 0.000 0.745 520 L CB -0.589 41.469 42.059 -0.001 0.000 0.894 520 L HN 0.465 nan 8.230 nan 0.000 0.432 521 K N -0.509 119.313 120.400 -0.963 0.000 2.052 521 K HA -0.276 4.043 4.320 -0.000 0.000 0.215 521 K C 1.926 178.049 176.600 -0.796 0.000 1.053 521 K CA 2.157 57.464 56.287 -1.634 0.000 0.934 521 K CB -0.233 31.669 32.500 -0.997 0.000 0.717 521 K HN 0.441 nan 8.250 nan 0.000 0.450 522 N N 0.608 119.044 118.700 -0.439 0.000 2.188 522 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 522 N C 1.859 177.257 175.510 -0.185 0.000 1.018 522 N CA 1.516 54.418 53.050 -0.247 0.000 0.858 522 N CB -0.312 38.076 38.487 -0.164 0.000 0.989 522 N HN 0.450 nan 8.380 nan 0.000 0.426 523 R N 0.811 121.203 120.500 -0.180 0.000 2.075 523 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 523 R C 2.001 178.263 176.300 -0.064 0.000 1.114 523 R CA 0.715 56.755 56.100 -0.099 0.000 0.972 523 R CB -0.675 29.584 30.300 -0.069 0.000 0.869 523 R HN 0.138 nan 8.270 nan 0.000 0.437 524 L N 1.069 122.245 121.223 -0.079 0.000 2.072 524 L HA -0.025 4.314 4.340 -0.000 0.000 0.205 524 L C 2.120 179.003 176.870 0.022 0.000 1.079 524 L CA 1.383 56.242 54.840 0.032 0.000 0.752 524 L CB -0.410 41.750 42.059 0.169 0.000 0.906 524 L HN 0.317 nan 8.230 nan 0.000 0.436 525 E N 0.009 120.157 120.200 -0.086 0.000 2.418 525 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 525 E C 2.145 178.738 176.600 -0.013 0.000 1.026 525 E CA 1.010 57.383 56.400 -0.045 0.000 0.862 525 E CB 0.068 29.701 29.700 -0.112 0.000 0.799 525 E HN 0.507 nan 8.360 nan 0.000 0.518 526 S N 0.679 116.364 115.700 -0.024 0.000 2.423 526 S HA -0.056 4.413 4.470 -0.000 0.000 0.231 526 S C 2.056 176.666 174.600 0.016 0.000 1.014 526 S CA 0.766 58.959 58.200 -0.012 0.000 0.965 526 S CB 0.053 63.236 63.200 -0.028 0.000 0.785 526 S HN 0.240 nan 8.310 nan 0.000 0.495 527 A N 1.439 124.284 122.820 0.042 0.000 2.251 527 A HA 0.249 4.568 4.320 -0.000 0.000 0.209 527 A C 0.754 178.455 177.584 0.196 0.000 1.187 527 A CA -0.417 51.660 52.037 0.066 0.000 0.823 527 A CB -0.624 18.399 19.000 0.038 0.000 0.846 527 A HN 0.636 nan 8.150 nan 0.000 0.486 528 N N -0.138 118.664 118.700 0.169 0.000 2.395 528 N HA 0.350 5.090 4.740 -0.000 0.000 0.246 528 N C -0.666 174.996 175.510 0.253 0.000 1.246 528 N CA 0.926 54.089 53.050 0.187 0.000 0.879 528 N CB 0.230 38.761 38.487 0.073 0.000 1.098 528 N HN 0.589 nan 8.380 nan 0.000 0.444 529 Y N -2.626 117.690 120.300 0.027 0.000 2.689 529 Y HA 0.307 4.857 4.550 0.000 0.000 0.333 529 Y C -0.712 175.199 175.900 0.017 0.000 1.208 529 Y CA -1.206 56.903 58.100 0.015 0.000 1.055 529 Y CB 0.847 39.312 38.460 0.008 0.000 1.304 529 Y HN 0.564 nan 8.280 nan 0.000 0.455 530 E N 0.309 120.562 120.200 0.089 0.000 2.271 530 E HA -0.251 4.099 4.350 -0.000 0.000 0.223 530 E C -0.688 175.874 176.600 -0.063 0.000 1.223 530 E CA 1.066 57.465 56.400 -0.002 0.000 0.704 530 E CB -0.565 29.121 29.700 -0.023 0.000 1.194 530 E HN 0.657 nan 8.360 nan 0.000 0.375 531 E N 0.693 120.877 120.200 -0.027 0.000 2.529 531 E HA 0.134 4.483 4.350 -0.000 0.000 0.259 531 E C -0.809 175.779 176.600 -0.021 0.000 0.966 531 E CA 0.286 56.671 56.400 -0.026 0.000 0.937 531 E CB 0.911 30.606 29.700 -0.007 0.000 0.923 531 E HN 0.094 nan 8.360 nan 0.000 0.468 532 V N 4.480 124.377 119.914 -0.029 0.000 2.808 532 V HA 0.274 4.393 4.120 -0.000 0.000 0.308 532 V C -1.190 174.889 176.094 -0.025 0.000 1.099 532 V CA -0.653 61.634 62.300 -0.022 0.000 0.920 532 V CB 2.021 33.831 31.823 -0.022 0.000 1.014 532 V HN 0.820 nan 8.190 nan 0.000 0.425 533 E N 5.329 125.520 120.200 -0.015 0.000 2.175 533 E HA 0.624 4.973 4.350 -0.000 0.000 0.278 533 E C -1.490 175.101 176.600 -0.014 0.000 0.969 533 E CA -0.550 55.842 56.400 -0.015 0.000 0.796 533 E CB 1.528 31.225 29.700 -0.006 0.000 1.104 533 E HN 0.682 nan 8.360 nan 0.000 0.395 534 L N 5.190 126.399 121.223 -0.024 0.000 2.341 534 L HA 0.556 4.896 4.340 -0.000 0.000 0.267 534 L C -2.209 174.656 176.870 -0.008 0.000 1.009 534 L CA -2.397 52.429 54.840 -0.023 0.000 0.819 534 L CB 1.838 43.851 42.059 -0.077 0.000 1.323 534 L HN 0.496 nan 8.230 nan 0.000 0.425 535 P HA 0.231 nan 4.420 nan 0.000 0.274 535 P C -2.639 174.670 177.300 0.015 0.000 1.256 535 P CA -1.682 61.428 63.100 0.017 0.000 0.795 535 P CB -0.466 31.252 31.700 0.030 0.000 1.038 536 P HA 0.084 nan 4.420 nan 0.000 0.263 536 P C -2.033 175.286 177.300 0.033 0.000 1.195 536 P CA -0.438 62.675 63.100 0.022 0.000 0.762 536 P CB -1.184 30.530 31.700 0.024 0.000 0.799 537 P HA -0.034 nan 4.420 nan 0.000 0.268 537 P C 0.893 178.231 177.300 0.064 0.000 1.204 537 P CA 0.195 63.328 63.100 0.055 0.000 0.768 537 P CB 0.632 32.365 31.700 0.054 0.000 0.842 538 S N 2.863 118.608 115.700 0.075 0.000 2.383 538 S HA -0.177 4.292 4.470 -0.000 0.000 0.229 538 S C 0.750 175.394 174.600 0.074 0.000 1.030 538 S CA 1.047 59.288 58.200 0.068 0.000 1.002 538 S CB -0.626 62.615 63.200 0.068 0.000 0.829 538 S HN 0.740 nan 8.310 nan 0.000 0.467 539 K N -1.342 119.116 120.400 0.097 0.000 2.533 539 K HA 0.747 5.067 4.320 -0.000 0.000 0.284 539 K C -0.417 176.254 176.600 0.118 0.000 1.025 539 K CA -0.807 55.541 56.287 0.101 0.000 0.900 539 K CB 1.265 33.829 32.500 0.106 0.000 1.519 539 K HN 0.294 nan 8.250 nan 0.000 0.432 540 G N -0.281 108.579 108.800 0.101 0.000 2.349 540 G HA2 0.476 4.436 3.960 -0.000 0.000 0.294 540 G HA3 0.476 4.436 3.960 -0.000 0.000 0.294 540 G C -2.102 172.850 174.900 0.086 0.000 1.380 540 G CA -0.308 44.850 45.100 0.096 0.000 0.811 540 G HN 0.641 nan 8.290 nan 0.000 0.519 541 V N -0.222 119.742 119.914 0.084 0.000 3.012 541 V HA 0.739 4.859 4.120 -0.000 0.000 0.307 541 V C -1.187 174.988 176.094 0.134 0.000 1.166 541 V CA -0.876 61.505 62.300 0.135 0.000 0.974 541 V CB 2.024 33.894 31.823 0.079 0.000 1.040 541 V HN 0.751 nan 8.190 nan 0.000 0.428 542 I N 5.869 126.552 120.570 0.188 0.000 2.406 542 I HA 0.711 4.880 4.170 -0.000 0.000 0.290 542 I C -0.469 175.730 176.117 0.137 0.000 0.999 542 I CA -0.900 60.470 61.300 0.116 0.000 1.124 542 I CB 1.825 39.858 38.000 0.056 0.000 1.289 542 I HN 0.534 nan 8.210 nan 0.000 0.441 543 V N 4.170 124.136 119.914 0.087 0.000 2.962 543 V HA 0.775 4.894 4.120 -0.000 0.000 0.313 543 V C -2.885 173.226 176.094 0.028 0.000 1.099 543 V CA -2.212 60.132 62.300 0.074 0.000 0.971 543 V CB 2.106 33.971 31.823 0.070 0.000 1.028 543 V HN 0.509 nan 8.190 nan 0.000 0.430 544 P HA 0.595 nan 4.420 nan 0.000 0.287 544 P C -1.175 176.095 177.300 -0.050 0.000 1.270 544 P CA -0.627 62.464 63.100 -0.016 0.000 0.844 544 P CB 2.057 33.738 31.700 -0.032 0.000 1.068 545 V N 2.157 122.023 119.914 -0.081 0.000 2.604 545 V HA 0.306 4.426 4.120 -0.000 0.000 0.305 545 V C 0.148 176.024 176.094 -0.364 0.000 1.043 545 V CA -0.860 61.306 62.300 -0.224 0.000 0.888 545 V CB 2.243 33.914 31.823 -0.254 0.000 0.995 545 V HN 0.257 nan 8.190 nan 0.000 0.429 546 V N 4.410 124.078 119.914 -0.409 0.000 2.439 546 V HA 0.450 4.570 4.120 -0.000 0.000 0.282 546 V C -0.290 175.407 176.094 -0.662 0.000 1.039 546 V CA -0.555 61.496 62.300 -0.414 0.000 0.913 546 V CB 1.154 32.853 31.823 -0.206 0.000 0.983 546 V HN 0.814 nan 8.190 nan 0.000 0.460 547 H N 3.021 121.781 119.070 -0.517 0.000 2.457 547 H HA 0.669 5.225 4.556 -0.001 0.000 0.335 547 H C 0.042 175.126 175.328 -0.407 0.000 1.115 547 H CA -0.305 55.379 56.048 -0.606 0.000 1.219 547 H CB 2.206 31.244 29.762 -1.206 0.000 1.471 547 H HN 0.780 nan 8.280 nan 0.000 0.491 548 T N -0.660 113.834 114.554 -0.100 0.000 2.841 548 T HA 0.591 4.940 4.350 -0.000 0.000 0.296 548 T C -0.801 173.919 174.700 0.033 0.000 1.166 548 T CA -0.933 61.158 62.100 -0.014 0.000 1.007 548 T CB 1.885 70.735 68.868 -0.029 0.000 1.253 548 T HN 0.358 nan 8.240 nan 0.000 0.511 549 V N 0.435 120.381 119.914 0.053 0.000 2.932 549 V HA 0.701 4.821 4.120 -0.000 0.000 0.307 549 V C 1.089 177.205 176.094 0.036 0.000 1.147 549 V CA 0.139 62.469 62.300 0.051 0.000 0.951 549 V CB 1.712 33.585 31.823 0.084 0.000 1.031 549 V HN 1.341 nan 8.190 nan 0.000 0.426 550 K N 2.053 122.469 120.400 0.025 0.000 2.152 550 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 550 K C 1.724 178.337 176.600 0.022 0.000 1.048 550 K CA 2.290 58.588 56.287 0.019 0.000 0.933 550 K CB -0.920 31.588 32.500 0.013 0.000 0.721 550 K HN 1.367 nan 8.250 nan 0.000 0.447 551 S N -0.951 114.767 115.700 0.029 0.000 2.603 551 S HA 0.464 4.934 4.470 -0.000 0.000 0.220 551 S C 1.034 175.651 174.600 0.027 0.000 0.967 551 S CA 0.290 58.506 58.200 0.027 0.000 0.920 551 S CB 0.021 63.239 63.200 0.031 0.000 0.773 551 S HN 0.809 nan 8.310 nan 0.000 0.529 552 A N 2.309 125.148 122.820 0.032 0.000 3.165 552 A HA 0.616 4.936 4.320 -0.000 0.000 0.331 552 A C -2.865 174.735 177.584 0.027 0.000 1.034 552 A CA -1.685 50.370 52.037 0.031 0.000 0.906 552 A CB 0.063 19.089 19.000 0.043 0.000 1.054 552 A HN 0.263 nan 8.150 nan 0.000 0.484 553 P HA 0.187 nan 4.420 nan 0.000 0.261 553 P C 1.213 178.524 177.300 0.018 0.000 1.173 553 P CA 2.183 65.293 63.100 0.017 0.000 0.760 553 P CB 0.592 32.300 31.700 0.013 0.000 0.783 554 G N 1.672 110.483 108.800 0.018 0.000 2.184 554 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 554 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 554 G C -0.032 174.885 174.900 0.027 0.000 0.975 554 G CA -0.067 45.045 45.100 0.021 0.000 0.642 554 G HN 0.574 nan 8.290 nan 0.000 0.536 555 E N -0.177 120.042 120.200 0.031 0.000 2.221 555 E HA 0.789 5.139 4.350 -0.000 0.000 0.268 555 E C 0.112 176.749 176.600 0.061 0.000 0.933 555 E CA -0.148 56.276 56.400 0.039 0.000 0.809 555 E CB 2.002 31.721 29.700 0.032 0.000 1.190 555 E HN 1.017 nan 8.360 nan 0.000 0.406 556 A N 1.549 124.418 122.820 0.083 0.000 2.601 556 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 556 A C -1.761 175.941 177.584 0.197 0.000 1.075 556 A CA -0.786 51.308 52.037 0.095 0.000 0.671 556 A CB 0.859 19.883 19.000 0.040 0.000 1.277 556 A HN 0.588 nan 8.150 nan 0.000 0.417 557 F N -1.340 118.654 119.950 0.072 0.000 2.741 557 F HA 0.868 5.394 4.527 -0.001 0.000 0.313 557 F C 0.044 176.001 175.800 0.261 0.000 1.153 557 F CA -0.453 57.636 58.000 0.149 0.000 0.931 557 F CB 1.034 40.029 39.000 -0.009 0.000 1.335 557 F HN 1.050 nan 8.300 nan 0.000 0.460 558 G N 0.040 109.080 108.800 0.401 0.000 2.473 558 G HA2 0.694 4.653 3.960 -0.000 0.000 0.321 558 G HA3 0.694 4.653 3.960 -0.000 0.000 0.321 558 G C -1.522 173.582 174.900 0.340 0.000 1.200 558 G CA -0.472 44.766 45.100 0.231 0.000 0.963 558 G HN 1.303 nan 8.290 nan 0.000 0.483 559 S N -0.719 115.132 115.700 0.251 0.000 2.656 559 S HA 0.740 5.210 4.470 -0.000 0.000 0.273 559 S C -1.148 173.534 174.600 0.137 0.000 1.168 559 S CA -0.906 57.440 58.200 0.243 0.000 0.817 559 S CB 1.269 64.673 63.200 0.340 0.000 1.146 559 S HN 0.568 nan 8.310 nan 0.000 0.475 560 L N 0.801 122.087 121.223 0.106 0.000 2.334 560 L HA 0.883 5.223 4.340 -0.000 0.000 0.273 560 L C -0.084 176.824 176.870 0.062 0.000 1.013 560 L CA -0.973 53.904 54.840 0.062 0.000 0.816 560 L CB 1.852 43.936 42.059 0.042 0.000 1.278 560 L HN 1.015 nan 8.230 nan 0.000 0.431 561 A N 3.128 125.976 122.820 0.046 0.000 2.401 561 A HA 0.740 5.059 4.320 -0.000 0.000 0.310 561 A C -1.180 176.427 177.584 0.039 0.000 1.075 561 A CA -0.476 51.586 52.037 0.041 0.000 0.746 561 A CB 1.732 20.754 19.000 0.037 0.000 1.277 561 A HN 0.692 nan 8.150 nan 0.000 0.425 562 I N 2.209 122.799 120.570 0.033 0.000 2.404 562 I HA 0.526 4.696 4.170 -0.000 0.000 0.293 562 I C -1.275 174.869 176.117 0.045 0.000 0.992 562 I CA -1.204 60.119 61.300 0.038 0.000 1.149 562 I CB 1.206 39.222 38.000 0.027 0.000 1.315 562 I HN 0.569 nan 8.210 nan 0.000 0.446 563 I N 8.593 129.197 120.570 0.056 0.000 2.328 563 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 563 I C -0.135 176.054 176.117 0.120 0.000 1.012 563 I CA -0.370 60.975 61.300 0.075 0.000 1.195 563 I CB 0.836 38.842 38.000 0.010 0.000 1.350 563 I HN 0.390 nan 8.210 nan 0.000 0.464 564 I N 4.417 125.105 120.570 0.197 0.000 2.693 564 I HA 0.723 4.893 4.170 -0.000 0.000 0.303 564 I C -2.722 173.655 176.117 0.434 0.000 1.025 564 I CA -2.755 58.690 61.300 0.243 0.000 1.086 564 I CB 1.881 39.936 38.000 0.092 0.000 1.268 564 I HN 0.164 nan 8.210 nan 0.000 0.440 565 P HA 0.417 nan 4.420 nan 0.000 0.271 565 P C 0.086 177.519 177.300 0.222 0.000 1.216 565 P CA 0.556 63.773 63.100 0.195 0.000 0.776 565 P CB 0.817 32.564 31.700 0.078 0.000 0.881 566 G N 1.620 110.485 108.800 0.109 0.000 2.423 566 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.684 566 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.684 566 G C -1.621 173.395 174.900 0.193 0.000 1.309 566 G CA -0.805 44.363 45.100 0.113 0.000 0.950 566 G HN 0.463 nan 8.290 nan 0.000 0.587 567 E N 0.213 120.393 120.200 -0.033 0.000 2.141 567 E HA 0.444 4.794 4.350 -0.000 0.000 0.259 567 E C -1.196 175.212 176.600 -0.321 0.000 0.883 567 E CA -0.406 56.008 56.400 0.024 0.000 0.744 567 E CB 1.231 30.991 29.700 0.100 0.000 1.150 567 E HN 0.471 nan 8.360 nan 0.000 0.420 568 Y N 2.601 122.795 120.300 -0.177 0.000 2.557 568 Y HA 0.187 4.736 4.550 -0.001 0.000 0.352 568 Y C -1.546 174.144 175.900 -0.349 0.000 0.918 568 Y CA -1.735 56.243 58.100 -0.203 0.000 1.232 568 Y CB 0.575 38.984 38.460 -0.086 0.000 1.235 568 Y HN 0.479 nan 8.280 nan 0.000 0.596 569 P HA -0.245 nan 4.420 nan 0.000 0.218 569 P C 1.260 178.363 177.300 -0.328 0.000 1.148 569 P CA 1.653 64.305 63.100 -0.748 0.000 0.822 569 P CB 0.400 31.243 31.700 -1.428 0.000 0.784 570 E N 0.649 120.712 120.200 -0.229 0.000 2.333 570 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 570 E C 1.809 178.379 176.600 -0.050 0.000 1.007 570 E CA 0.774 57.109 56.400 -0.109 0.000 0.845 570 E CB -1.163 28.488 29.700 -0.082 0.000 0.766 570 E HN 0.341 nan 8.360 nan 0.000 0.507 571 L N 0.350 121.553 121.223 -0.034 0.000 2.558 571 L HA 0.235 4.575 4.340 -0.000 0.000 0.225 571 L C 0.879 177.717 176.870 -0.054 0.000 1.128 571 L CA -0.004 54.821 54.840 -0.026 0.000 0.868 571 L CB 0.016 42.076 42.059 0.002 0.000 1.006 571 L HN 0.011 nan 8.230 nan 0.000 0.454 572 L N -0.111 121.084 121.223 -0.048 0.000 2.325 572 L HA 0.223 4.562 4.340 -0.000 0.000 0.279 572 L C 0.056 176.925 176.870 -0.003 0.000 1.054 572 L CA -0.646 54.178 54.840 -0.026 0.000 0.804 572 L CB 1.371 43.435 42.059 0.008 0.000 1.200 572 L HN -0.086 nan 8.230 nan 0.000 0.436 573 D N 1.445 121.852 120.400 0.011 0.000 2.525 573 D HA 0.021 4.661 4.640 -0.000 0.000 0.235 573 D C 1.042 177.407 176.300 0.108 0.000 1.137 573 D CA 0.664 54.736 54.000 0.120 0.000 0.868 573 D CB 1.309 42.217 40.800 0.180 0.000 1.180 573 D HN 0.626 nan 8.370 nan 0.000 0.465 574 A N 3.759 126.658 122.820 0.132 0.000 2.024 574 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 574 A C 1.800 179.440 177.584 0.093 0.000 1.164 574 A CA 1.751 53.849 52.037 0.103 0.000 0.643 574 A CB -0.665 18.398 19.000 0.104 0.000 0.806 574 A HN 0.820 nan 8.150 nan 0.000 0.451 575 N N -0.517 118.230 118.700 0.078 0.000 2.443 575 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 575 N C 1.463 176.992 175.510 0.031 0.000 1.037 575 N CA 1.240 54.305 53.050 0.025 0.000 0.896 575 N CB -0.116 38.333 38.487 -0.064 0.000 0.959 575 N HN 0.667 nan 8.380 nan 0.000 0.442 576 Q N -0.070 119.766 119.800 0.060 0.000 2.319 576 Q HA 0.148 4.487 4.340 -0.000 0.000 0.202 576 Q C -0.169 175.928 176.000 0.162 0.000 0.896 576 Q CA 0.073 55.925 55.803 0.081 0.000 0.942 576 Q CB 0.552 29.330 28.738 0.068 0.000 1.083 576 Q HN 0.373 nan 8.270 nan 0.000 0.510 577 Q N 0.913 120.821 119.800 0.181 0.000 3.004 577 Q HA 0.183 4.523 4.340 -0.000 0.000 0.256 577 Q C -1.154 175.112 176.000 0.444 0.000 1.387 577 Q CA 0.022 56.025 55.803 0.333 0.000 0.962 577 Q CB 0.361 29.196 28.738 0.162 0.000 1.676 577 Q HN -0.015 nan 8.270 nan 0.000 0.568 578 V N 2.149 122.279 119.914 0.361 0.000 2.760 578 V HA 0.368 4.487 4.120 -0.000 0.000 0.309 578 V C -0.602 175.396 176.094 -0.159 0.000 1.077 578 V CA -0.735 61.608 62.300 0.071 0.000 0.910 578 V CB 2.339 34.176 31.823 0.024 0.000 1.008 578 V HN 0.500 nan 8.190 nan 0.000 0.424 579 L N 3.893 124.843 121.223 -0.454 0.000 2.282 579 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 579 L C 0.407 176.847 176.870 -0.717 0.000 1.033 579 L CA -0.001 54.423 54.840 -0.694 0.000 0.807 579 L CB 1.850 43.417 42.059 -0.820 0.000 1.209 579 L HN 0.750 nan 8.230 nan 0.000 0.423 580 S N 3.206 118.551 115.700 -0.590 0.000 2.541 580 S HA 0.480 4.950 4.470 -0.000 0.000 0.283 580 S C -0.601 173.625 174.600 -0.623 0.000 1.196 580 S CA -0.720 57.120 58.200 -0.600 0.000 1.062 580 S CB 0.785 63.752 63.200 -0.390 0.000 1.009 580 S HN 0.519 nan 8.310 nan 0.000 0.502 581 H N 2.477 121.396 119.070 -0.251 0.000 2.495 581 H HA 0.411 4.966 4.556 -0.001 0.000 0.348 581 H C -0.528 174.668 175.328 -0.219 0.000 1.113 581 H CA -0.523 55.420 56.048 -0.174 0.000 1.195 581 H CB 0.729 30.429 29.762 -0.103 0.000 1.521 581 H HN 0.574 nan 8.280 nan 0.000 0.509 582 F N 0.832 120.783 119.950 0.002 0.000 2.480 582 F HA 0.269 4.796 4.527 -0.000 0.000 0.319 582 F C 1.372 177.140 175.800 -0.052 0.000 1.230 582 F CA -0.371 57.577 58.000 -0.087 0.000 1.285 582 F CB 0.517 39.489 39.000 -0.047 0.000 1.208 582 F HN 0.551 nan 8.300 nan 0.000 0.579 583 A N 2.661 125.564 122.820 0.137 0.000 2.531 583 A HA 0.265 4.584 4.320 -0.000 0.000 0.236 583 A C 0.458 178.092 177.584 0.083 0.000 1.062 583 A CA -0.342 51.745 52.037 0.083 0.000 0.760 583 A CB -0.393 18.655 19.000 0.080 0.000 0.995 583 A HN 0.906 nan 8.150 nan 0.000 0.501 584 N N 0.144 118.870 118.700 0.044 0.000 1.870 584 N HA -0.219 4.521 4.740 -0.000 0.000 0.135 584 N C -0.362 175.159 175.510 0.019 0.000 0.856 584 N CA 1.367 54.431 53.050 0.024 0.000 0.877 584 N CB -0.715 37.788 38.487 0.027 0.000 0.915 584 N HN 0.953 nan 8.380 nan 0.000 0.658 585 D N 0.513 120.918 120.400 0.009 0.000 2.736 585 D HA 0.354 4.993 4.640 -0.000 0.000 0.293 585 D C 0.256 176.562 176.300 0.011 0.000 1.241 585 D CA 0.159 54.158 54.000 -0.002 0.000 0.965 585 D CB -0.419 40.367 40.800 -0.024 0.000 0.992 585 D HN 0.527 nan 8.370 nan 0.000 0.510 586 T N -0.988 113.591 114.554 0.041 0.000 3.228 586 T HA 0.583 4.932 4.350 -0.000 0.000 0.278 586 T C 0.848 175.557 174.700 0.016 0.000 1.014 586 T CA 0.003 62.111 62.100 0.012 0.000 0.904 586 T CB 0.277 69.138 68.868 -0.012 0.000 1.110 586 T HN 0.406 nan 8.240 nan 0.000 0.541 587 G N 1.030 109.897 108.800 0.111 0.000 2.434 587 G HA2 0.337 4.297 3.960 -0.000 0.000 0.671 587 G HA3 0.337 4.297 3.960 -0.000 0.000 0.671 587 G C -0.573 174.587 174.900 0.435 0.000 1.280 587 G CA -0.295 44.918 45.100 0.188 0.000 0.975 587 G HN 1.564 nan 8.290 nan 0.000 0.510 588 S N -2.535 113.425 115.700 0.434 0.000 2.643 588 S HA 0.834 5.304 4.470 -0.000 0.000 0.270 588 S C -1.204 173.536 174.600 0.233 0.000 1.166 588 S CA -0.124 58.257 58.200 0.302 0.000 0.815 588 S CB 1.972 65.303 63.200 0.218 0.000 1.139 588 S HN 1.978 nan 8.310 nan 0.000 0.472 589 V N 0.715 120.608 119.914 -0.034 0.000 2.531 589 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 589 V C -1.191 174.861 176.094 -0.070 0.000 1.034 589 V CA -0.635 61.691 62.300 0.043 0.000 0.865 589 V CB 1.217 33.041 31.823 0.001 0.000 0.995 589 V HN 0.933 nan 8.190 nan 0.000 0.424 590 W N 3.394 124.731 121.300 0.061 0.000 2.253 590 W HA 0.530 5.190 4.660 -0.001 0.000 0.322 590 W C 1.316 177.844 176.519 0.016 0.000 1.342 590 W CA 1.496 58.861 57.345 0.034 0.000 1.218 590 W CB 0.901 30.406 29.460 0.075 0.000 1.205 590 W HN 1.007 nan 8.180 nan 0.000 0.551 591 G N 2.138 111.085 108.800 0.246 0.000 2.179 591 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.220 591 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.220 591 G C -0.271 174.654 174.900 0.041 0.000 0.990 591 G CA -0.522 44.663 45.100 0.142 0.000 0.646 591 G HN 0.436 nan 8.290 nan 0.000 0.517 592 I N 0.933 121.493 120.570 -0.017 0.000 2.441 592 I HA 0.564 4.733 4.170 -0.000 0.000 0.295 592 I C 1.391 177.431 176.117 -0.128 0.000 0.994 592 I CA -0.044 61.205 61.300 -0.086 0.000 1.144 592 I CB 1.903 39.824 38.000 -0.132 0.000 1.314 592 I HN 0.051 nan 8.210 nan 0.000 0.445 593 G N 4.461 113.190 108.800 -0.118 0.000 3.020 593 G HA2 0.199 4.159 3.960 -0.000 0.000 0.217 593 G HA3 0.199 4.159 3.960 -0.000 0.000 0.217 593 G C 0.286 175.107 174.900 -0.133 0.000 1.144 593 G CA 0.030 45.060 45.100 -0.116 0.000 0.760 593 G HN 0.604 nan 8.290 nan 0.000 0.548 594 E N 0.674 120.783 120.200 -0.152 0.000 2.256 594 E HA 0.314 4.664 4.350 -0.000 0.000 0.267 594 E C -1.241 175.235 176.600 -0.205 0.000 0.892 594 E CA -0.896 55.414 56.400 -0.151 0.000 0.775 594 E CB 1.786 31.415 29.700 -0.120 0.000 1.207 594 E HN -0.059 nan 8.360 nan 0.000 0.420 595 D N 1.073 121.360 120.400 -0.188 0.000 2.360 595 D HA 0.247 4.887 4.640 -0.000 0.000 0.242 595 D C -0.281 175.859 176.300 -0.268 0.000 1.184 595 D CA 0.110 53.975 54.000 -0.225 0.000 0.930 595 D CB 0.790 41.514 40.800 -0.126 0.000 1.161 595 D HN 0.251 nan 8.370 nan 0.000 0.447 596 I N 2.074 122.417 120.570 -0.379 0.000 2.339 596 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 596 I C -1.599 174.262 176.117 -0.428 0.000 0.994 596 I CA -1.816 59.158 61.300 -0.544 0.000 1.191 596 I CB 2.011 39.431 38.000 -0.968 0.000 1.343 596 I HN 0.137 nan 8.210 nan 0.000 0.458 597 P HA 0.009 nan 4.420 nan 0.000 0.242 597 P C -0.519 176.805 177.300 0.040 0.000 1.197 597 P CA 0.761 63.812 63.100 -0.083 0.000 0.765 597 P CB -0.204 31.517 31.700 0.034 0.000 0.936 598 F N -2.268 117.740 119.950 0.095 0.000 2.654 598 F HA 0.633 5.160 4.527 -0.000 0.000 0.334 598 F C 0.099 176.021 175.800 0.203 0.000 1.078 598 F CA -1.932 56.136 58.000 0.113 0.000 0.986 598 F CB 0.631 39.682 39.000 0.086 0.000 1.362 598 F HN -0.378 nan 8.300 nan 0.000 0.498 599 E N 0.217 120.645 120.200 0.380 0.000 2.349 599 E HA 0.499 4.849 4.350 -0.000 0.000 0.262 599 E C 0.036 176.695 176.600 0.098 0.000 1.088 599 E CA -0.427 56.102 56.400 0.216 0.000 0.899 599 E CB 1.140 30.904 29.700 0.106 0.000 1.044 599 E HN 0.879 nan 8.360 nan 0.000 0.420 600 G N 0.505 109.084 108.800 -0.369 0.000 2.702 600 G HA2 0.166 4.126 3.960 -0.000 0.000 0.254 600 G HA3 0.166 4.126 3.960 -0.000 0.000 0.254 600 G C -0.438 174.247 174.900 -0.359 0.000 1.380 600 G CA -0.473 44.056 45.100 -0.951 0.000 1.042 600 G HN 0.653 nan 8.290 nan 0.000 0.557 601 D N -1.231 119.010 120.400 -0.264 0.000 2.772 601 D HA 0.149 4.789 4.640 -0.000 0.000 0.272 601 D C 0.382 176.635 176.300 -0.079 0.000 1.314 601 D CA -0.718 53.223 54.000 -0.098 0.000 0.835 601 D CB -1.062 39.723 40.800 -0.024 0.000 1.080 601 D HN 0.581 nan 8.370 nan 0.000 0.482 605 Y N -0.155 120.293 120.300 0.247 0.000 2.634 605 Y HA 0.782 5.332 4.550 -0.001 0.000 0.340 605 Y C 0.410 176.505 175.900 0.326 0.000 1.058 605 Y CA -0.766 57.492 58.100 0.264 0.000 1.081 605 Y CB 1.878 40.479 38.460 0.236 0.000 1.295 605 Y HN 0.521 nan 8.280 nan 0.000 0.487 606 T N 1.354 116.202 114.554 0.489 0.000 2.881 606 T HA 0.628 4.978 4.350 -0.000 0.000 0.291 606 T C -0.822 174.021 174.700 0.240 0.000 0.990 606 T CA -0.758 61.577 62.100 0.392 0.000 0.976 606 T CB 1.024 70.129 68.868 0.395 0.000 0.970 606 T HN 0.759 nan 8.240 nan 0.000 0.438 607 A N 4.532 127.464 122.820 0.186 0.000 2.347 607 A HA 0.708 5.027 4.320 -0.000 0.000 0.287 607 A C -0.267 177.363 177.584 0.077 0.000 1.199 607 A CA -0.338 51.761 52.037 0.102 0.000 0.851 607 A CB -0.127 18.912 19.000 0.066 0.000 1.118 607 A HN 0.838 nan 8.150 nan 0.000 0.525 608 L N 3.921 125.169 121.223 0.041 0.000 2.346 608 L HA 0.427 4.767 4.340 -0.000 0.000 0.274 608 L C -2.392 174.485 176.870 0.011 0.000 1.007 608 L CA -2.404 52.441 54.840 0.009 0.000 0.818 608 L CB 2.607 44.640 42.059 -0.043 0.000 1.284 608 L HN 0.406 nan 8.230 nan 0.000 0.424 609 P HA 0.052 nan 4.420 nan 0.000 0.267 609 P C -0.896 176.408 177.300 0.008 0.000 1.209 609 P CA -0.188 62.926 63.100 0.022 0.000 0.763 609 P CB 0.544 32.254 31.700 0.017 0.000 0.816 610 L N 4.449 125.685 121.223 0.022 0.000 2.264 610 L HA 0.300 4.640 4.340 -0.000 0.000 0.287 610 L C 1.142 178.024 176.870 0.020 0.000 1.039 610 L CA 0.173 55.021 54.840 0.013 0.000 0.829 610 L CB 0.445 42.515 42.059 0.019 0.000 1.211 610 L HN 0.218 nan 8.230 nan 0.000 0.427 611 K N 2.926 123.331 120.400 0.009 0.000 2.137 611 K HA 0.126 4.446 4.320 -0.000 0.000 0.202 611 K C -0.057 176.551 176.600 0.014 0.000 1.052 611 K CA 0.703 56.998 56.287 0.013 0.000 0.961 611 K CB 0.374 32.876 32.500 0.003 0.000 0.741 611 K HN 0.749 nan 8.250 nan 0.000 0.452 612 E N 0.343 120.548 120.200 0.008 0.000 2.397 612 E HA 0.135 4.485 4.350 -0.000 0.000 0.293 612 E C -1.891 174.712 176.600 0.005 0.000 0.930 612 E CA -0.351 56.054 56.400 0.008 0.000 0.793 612 E CB 1.398 31.102 29.700 0.006 0.000 1.259 612 E HN 0.145 nan 8.360 nan 0.000 0.406 613 I N 4.884 125.458 120.570 0.008 0.000 2.291 613 I HA 0.277 4.446 4.170 -0.000 0.000 0.290 613 I C -0.324 175.796 176.117 0.006 0.000 1.050 613 I CA -0.374 60.930 61.300 0.007 0.000 1.245 613 I CB 0.119 38.125 38.000 0.010 0.000 1.405 613 I HN 0.342 nan 8.210 nan 0.000 0.478 614 K N 6.445 126.848 120.400 0.005 0.000 2.295 614 K HA 0.096 4.415 4.320 -0.000 0.000 0.270 614 K C 0.932 177.536 176.600 0.006 0.000 1.011 614 K CA -0.356 55.934 56.287 0.005 0.000 0.953 614 K CB 1.115 33.618 32.500 0.004 0.000 0.956 614 K HN 0.640 nan 8.250 nan 0.000 0.477 615 R N 2.212 122.715 120.500 0.005 0.000 2.091 615 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 615 R C 1.522 177.826 176.300 0.006 0.000 1.136 615 R CA 2.141 58.244 56.100 0.005 0.000 0.959 615 R CB -0.203 30.099 30.300 0.003 0.000 0.856 615 R HN 0.704 nan 8.270 nan 0.000 0.437 616 N N 0.085 118.789 118.700 0.006 0.000 2.651 616 N HA -0.075 4.665 4.740 -0.000 0.000 0.193 616 N C 1.026 176.542 175.510 0.010 0.000 1.149 616 N CA 1.526 54.581 53.050 0.008 0.000 0.933 616 N CB -0.234 38.257 38.487 0.007 0.000 0.974 616 N HN 0.503 nan 8.380 nan 0.000 0.448 617 G N -0.948 107.858 108.800 0.010 0.000 2.199 617 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.254 617 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.254 617 G C -0.127 174.779 174.900 0.010 0.000 0.982 617 G CA 0.121 45.228 45.100 0.012 0.000 0.632 617 G HN 0.550 nan 8.290 nan 0.000 0.529 618 N N 1.053 119.757 118.700 0.007 0.000 2.407 618 N HA 0.425 5.165 4.740 -0.000 0.000 0.250 618 N C 0.687 176.195 175.510 -0.003 0.000 1.236 618 N CA 0.733 53.784 53.050 0.002 0.000 0.879 618 N CB 0.494 38.982 38.487 0.002 0.000 1.088 618 N HN 0.827 nan 8.380 nan 0.000 0.450 619 I N -1.536 119.027 120.570 -0.012 0.000 2.404 619 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 619 I C -0.538 175.564 176.117 -0.024 0.000 0.992 619 I CA -1.105 60.184 61.300 -0.018 0.000 1.149 619 I CB 1.471 39.455 38.000 -0.026 0.000 1.315 619 I HN -0.077 nan 8.210 nan 0.000 0.446 620 V N 6.811 126.715 119.914 -0.017 0.000 2.407 620 V HA 0.505 4.625 4.120 -0.000 0.000 0.278 620 V C 0.446 176.524 176.094 -0.026 0.000 1.037 620 V CA -0.425 61.864 62.300 -0.019 0.000 0.900 620 V CB 1.272 33.089 31.823 -0.009 0.000 0.983 620 V HN 0.708 nan 8.190 nan 0.000 0.459 621 V N 2.583 122.474 119.914 -0.039 0.000 3.113 621 V HA 0.993 5.113 4.120 -0.000 0.000 0.316 621 V C -0.704 175.358 176.094 -0.053 0.000 1.125 621 V CA -0.671 61.601 62.300 -0.047 0.000 1.026 621 V CB 2.142 33.923 31.823 -0.070 0.000 1.080 621 V HN 1.026 nan 8.190 nan 0.000 0.444 622 E N 0.026 120.186 120.200 -0.068 0.000 2.429 622 E HA 0.503 4.853 4.350 -0.000 0.000 0.280 622 E C -1.741 174.761 176.600 -0.163 0.000 1.068 622 E CA -1.254 55.080 56.400 -0.109 0.000 0.837 622 E CB 1.951 31.604 29.700 -0.079 0.000 1.357 622 E HN 0.637 nan 8.360 nan 0.000 0.455 623 K N 1.266 121.468 120.400 -0.330 0.000 2.174 623 K HA 0.511 4.831 4.320 -0.000 0.000 0.275 623 K C -0.116 176.288 176.600 -0.327 0.000 1.015 623 K CA -0.516 55.494 56.287 -0.462 0.000 0.933 623 K CB 0.997 32.903 32.500 -0.991 0.000 1.025 623 K HN 0.512 nan 8.250 nan 0.000 0.463 624 I N -1.065 119.450 120.570 -0.092 0.000 2.608 624 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 624 I C -0.819 175.438 176.117 0.233 0.000 1.049 624 I CA -1.030 60.323 61.300 0.088 0.000 1.063 624 I CB 1.324 39.357 38.000 0.055 0.000 1.248 624 I HN 0.405 nan 8.210 nan 0.000 0.424 625 F N 5.888 125.936 119.950 0.164 0.000 2.566 625 F HA 0.757 5.284 4.527 -0.000 0.000 0.349 625 F C 0.114 175.981 175.800 0.111 0.000 1.245 625 F CA -0.198 57.898 58.000 0.160 0.000 1.169 625 F CB -0.290 38.800 39.000 0.150 0.000 1.470 625 F HN 0.799 nan 8.300 nan 0.000 0.634 626 A N 3.147 125.819 122.820 -0.247 0.000 2.601 626 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 626 A C -0.319 177.170 177.584 -0.159 0.000 1.075 626 A CA -0.394 51.537 52.037 -0.177 0.000 0.671 626 A CB 0.081 19.087 19.000 0.010 0.000 1.277 626 A HN 0.830 nan 8.150 nan 0.000 0.417 627 G N 0.035 108.763 108.800 -0.119 0.000 2.621 627 G HA2 0.580 4.539 3.960 -0.000 0.000 0.271 627 G HA3 0.580 4.539 3.960 -0.000 0.000 0.271 627 G C -2.263 172.613 174.900 -0.039 0.000 1.236 627 G CA -1.076 43.976 45.100 -0.079 0.000 0.958 627 G HN 0.620 nan 8.290 nan 0.000 0.512 628 P HA 0.191 nan 4.420 nan 0.000 0.272 628 P C 0.281 177.555 177.300 -0.043 0.000 1.240 628 P CA -0.315 62.772 63.100 -0.022 0.000 0.791 628 P CB 0.991 32.675 31.700 -0.027 0.000 0.978 632 P HA 0.084 nan 4.420 nan 0.000 0.245 632 P C 1.529 178.824 177.300 -0.008 0.000 1.212 632 P CA 1.106 64.192 63.100 -0.024 0.000 0.774 632 P CB 0.479 32.174 31.700 -0.008 0.000 0.999 633 S N -0.677 115.012 115.700 -0.018 0.000 2.562 633 S HA 0.198 4.668 4.470 -0.000 0.000 0.221 633 S C 1.746 176.353 174.600 0.013 0.000 0.975 633 S CA 0.358 58.557 58.200 -0.002 0.000 0.918 633 S CB -0.662 62.529 63.200 -0.016 0.000 0.772 633 S HN 0.101 nan 8.310 nan 0.000 0.531 634 A N 0.840 123.660 122.820 0.000 0.000 2.251 634 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 634 A C 2.032 179.646 177.584 0.050 0.000 1.187 634 A CA 0.053 52.100 52.037 0.016 0.000 0.823 634 A CB -0.396 18.593 19.000 -0.019 0.000 0.846 634 A HN 0.610 nan 8.150 nan 0.000 0.486 635 Q N -0.892 118.955 119.800 0.078 0.000 2.119 635 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 635 Q C 1.937 178.045 176.000 0.180 0.000 0.972 635 Q CA 1.329 57.256 55.803 0.206 0.000 0.847 635 Q CB -0.297 28.594 28.738 0.255 0.000 0.903 635 Q HN 0.588 nan 8.270 nan 0.000 0.433 636 L N 0.565 121.830 121.223 0.072 0.000 1.990 636 L HA -0.122 4.217 4.340 -0.000 0.000 0.213 636 L C 2.092 178.907 176.870 -0.092 0.000 1.072 636 L CA 2.466 57.298 54.840 -0.014 0.000 0.755 636 L CB -1.175 40.903 42.059 0.032 0.000 0.889 636 L HN 0.198 nan 8.230 nan 0.000 0.432 637 G N -0.906 107.880 108.800 -0.024 0.000 2.408 637 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 637 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 637 G C 1.644 176.505 174.900 -0.065 0.000 1.150 637 G CA 0.953 45.998 45.100 -0.092 0.000 0.776 637 G HN 0.441 nan 8.290 nan 0.000 0.542 638 L N 0.433 121.692 121.223 0.060 0.000 2.093 638 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 638 L C 3.092 180.123 176.870 0.268 0.000 1.085 638 L CA 1.093 56.030 54.840 0.161 0.000 0.755 638 L CB -0.340 41.845 42.059 0.210 0.000 0.904 638 L HN 0.300 nan 8.230 nan 0.000 0.435 639 S N 0.042 115.865 115.700 0.204 0.000 2.370 639 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 639 S C 1.940 176.459 174.600 -0.135 0.000 1.033 639 S CA 1.340 59.467 58.200 -0.121 0.000 1.011 639 S CB -0.157 62.781 63.200 -0.438 0.000 0.852 639 S HN 0.299 nan 8.310 nan 0.000 0.457 640 L N 0.560 121.670 121.223 -0.188 0.000 2.131 640 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 640 L C 2.387 179.171 176.870 -0.143 0.000 1.087 640 L CA 0.594 55.297 54.840 -0.228 0.000 0.767 640 L CB -0.466 41.320 42.059 -0.454 0.000 0.917 640 L HN 0.329 nan 8.230 nan 0.000 0.441 641 L N 0.216 121.368 121.223 -0.118 0.000 2.083 641 L HA -0.132 4.207 4.340 -0.000 0.000 0.209 641 L C 2.298 179.143 176.870 -0.042 0.000 1.083 641 L CA 1.815 56.604 54.840 -0.085 0.000 0.752 641 L CB -0.214 41.752 42.059 -0.156 0.000 0.899 641 L HN 0.187 nan 8.230 nan 0.000 0.433 642 V N -4.101 115.793 119.914 -0.032 0.000 3.174 642 V HA 0.107 4.226 4.120 -0.000 0.000 0.254 642 V C 1.591 177.675 176.094 -0.017 0.000 1.120 642 V CA 1.518 63.808 62.300 -0.016 0.000 1.114 642 V CB -0.725 31.041 31.823 -0.094 0.000 0.756 642 V HN 0.492 nan 8.190 nan 0.000 0.467 643 N N -0.061 118.618 118.700 -0.035 0.000 2.463 643 N HA 0.100 4.840 4.740 -0.000 0.000 0.183 643 N C 1.151 176.637 175.510 -0.040 0.000 1.064 643 N CA 0.886 53.909 53.050 -0.046 0.000 0.879 643 N CB 0.416 38.855 38.487 -0.079 0.000 1.148 643 N HN 0.462 nan 8.380 nan 0.000 0.451 644 D N 0.097 120.467 120.400 -0.049 0.000 2.932 644 D HA 0.180 4.820 4.640 -0.000 0.000 0.294 644 D C 0.268 176.554 176.300 -0.024 0.000 1.119 644 D CA 0.081 54.055 54.000 -0.043 0.000 0.980 644 D CB 1.028 41.786 40.800 -0.070 0.000 1.361 644 D HN 0.026 nan 8.370 nan 0.000 0.466 645 I N 2.432 122.985 120.570 -0.028 0.000 2.618 645 I HA -0.023 4.146 4.170 -0.000 0.000 0.284 645 I C 1.425 177.557 176.117 0.025 0.000 1.146 645 I CA 0.608 61.910 61.300 0.002 0.000 1.425 645 I CB 0.874 38.877 38.000 0.004 0.000 1.383 645 I HN -0.037 nan 8.210 nan 0.000 0.562 646 E N 3.509 123.728 120.200 0.031 0.000 2.399 646 E HA 0.164 4.514 4.350 -0.000 0.000 0.206 646 E C -0.588 176.039 176.600 0.045 0.000 0.812 646 E CA 0.117 56.540 56.400 0.038 0.000 1.138 646 E CB 0.736 30.452 29.700 0.026 0.000 1.140 646 E HN 0.645 nan 8.360 nan 0.000 0.536 647 D N -0.287 120.138 120.400 0.041 0.000 2.671 647 D HA 0.498 5.137 4.640 -0.000 0.000 0.232 647 D C -0.065 176.263 176.300 0.045 0.000 1.114 647 D CA 0.283 54.308 54.000 0.042 0.000 0.858 647 D CB 2.088 42.907 40.800 0.033 0.000 1.544 647 D HN 0.186 nan 8.370 nan 0.000 0.471 648 G N -0.257 108.572 108.800 0.049 0.000 2.804 648 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.230 648 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.230 648 G C -0.862 174.074 174.900 0.060 0.000 1.386 648 G CA -0.541 44.589 45.100 0.048 0.000 0.875 648 G HN 0.694 nan 8.290 nan 0.000 0.557 649 V N 1.906 121.856 119.914 0.059 0.000 2.407 649 V HA 0.491 4.610 4.120 -0.000 0.000 0.291 649 V C -1.787 174.355 176.094 0.079 0.000 1.018 649 V CA -1.150 61.195 62.300 0.075 0.000 0.842 649 V CB 1.683 33.543 31.823 0.062 0.000 0.996 649 V HN 0.724 nan 8.190 nan 0.000 0.426 650 P HA 0.211 nan 4.420 nan 0.000 0.264 650 P C -0.046 177.292 177.300 0.063 0.000 1.183 650 P CA 0.107 63.280 63.100 0.120 0.000 0.763 650 P CB 0.688 32.545 31.700 0.262 0.000 0.807 654 F N 2.011 121.961 119.950 0.000 0.000 2.421 654 F HA 0.795 5.322 4.527 -0.001 0.000 0.337 654 F C 0.589 176.385 175.800 -0.006 0.000 1.105 654 F CA -0.493 57.507 58.000 -0.001 0.000 1.049 654 F CB 2.062 41.064 39.000 0.003 0.000 1.139 654 F HN 0.429 nan 8.300 nan 0.000 0.479 655 T N 1.631 116.284 114.554 0.165 0.000 2.916 655 T HA 0.776 5.126 4.350 -0.000 0.000 0.298 655 T C -0.654 174.094 174.700 0.079 0.000 1.031 655 T CA -0.396 61.757 62.100 0.089 0.000 0.993 655 T CB 1.194 70.079 68.868 0.029 0.000 1.045 655 T HN 1.153 nan 8.240 nan 0.000 0.454 656 G N 2.873 111.708 108.800 0.059 0.000 2.343 656 G HA2 0.297 4.257 3.960 -0.000 0.000 0.298 656 G HA3 0.297 4.257 3.960 -0.000 0.000 0.298 656 G C -1.463 173.462 174.900 0.042 0.000 1.644 656 G CA -0.810 44.316 45.100 0.043 0.000 0.958 656 G HN 0.846 nan 8.290 nan 0.000 0.702 657 E N 1.034 121.254 120.200 0.033 0.000 2.283 657 E HA 0.483 4.832 4.350 -0.000 0.000 0.278 657 E C 0.196 176.821 176.600 0.042 0.000 1.027 657 E CA -0.869 55.557 56.400 0.043 0.000 0.843 657 E CB 0.639 30.356 29.700 0.028 0.000 1.062 657 E HN 0.313 nan 8.360 nan 0.000 0.401 658 I N 3.581 124.192 120.570 0.068 0.000 2.395 658 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 658 I C 0.905 177.049 176.117 0.046 0.000 1.023 658 I CA -0.304 61.014 61.300 0.029 0.000 1.350 658 I CB 0.423 38.403 38.000 -0.034 0.000 1.409 658 I HN 0.652 nan 8.210 nan 0.000 0.507 659 A N 5.305 128.134 122.820 0.015 0.000 2.346 659 A HA 0.083 4.403 4.320 -0.000 0.000 0.255 659 A C 1.131 178.732 177.584 0.029 0.000 1.113 659 A CA -0.109 51.940 52.037 0.020 0.000 0.798 659 A CB 0.138 19.141 19.000 0.005 0.000 1.073 659 A HN 0.753 nan 8.150 nan 0.000 0.502 660 D N 0.239 120.657 120.400 0.031 0.000 2.123 660 D HA -0.171 4.468 4.640 -0.000 0.000 0.196 660 D C 1.361 177.674 176.300 0.022 0.000 0.992 660 D CA 1.932 55.954 54.000 0.037 0.000 0.833 660 D CB -0.385 40.432 40.800 0.028 0.000 0.954 660 D HN 0.754 nan 8.370 nan 0.000 0.455 661 D N 0.749 121.151 120.400 0.004 0.000 2.389 661 D HA -0.193 4.446 4.640 -0.000 0.000 0.221 661 D C 0.276 176.557 176.300 -0.032 0.000 0.974 661 D CA 0.607 54.600 54.000 -0.011 0.000 0.923 661 D CB -0.519 40.273 40.800 -0.014 0.000 0.892 661 D HN 0.328 nan 8.370 nan 0.000 0.518 662 E N -1.725 118.449 120.200 -0.044 0.000 3.170 662 E HA -0.320 4.029 4.350 -0.000 0.000 0.284 662 E C 0.550 177.060 176.600 -0.151 0.000 0.967 662 E CA 1.141 57.468 56.400 -0.122 0.000 0.919 662 E CB -1.248 28.377 29.700 -0.125 0.000 1.469 662 E HN 0.476 nan 8.360 nan 0.000 0.444 663 E N -0.339 119.805 120.200 -0.094 0.000 2.905 663 E HA 0.097 4.447 4.350 -0.000 0.000 0.197 663 E C -0.033 176.531 176.600 -0.060 0.000 1.016 663 E CA 0.895 57.247 56.400 -0.080 0.000 1.307 663 E CB 0.580 30.248 29.700 -0.054 0.000 1.255 663 E HN 0.073 nan 8.360 nan 0.000 0.527 664 T N 1.959 116.488 114.554 -0.041 0.000 2.853 664 T HA 0.260 4.610 4.350 -0.000 0.000 0.298 664 T C 0.300 174.987 174.700 -0.022 0.000 0.978 664 T CA 0.171 62.256 62.100 -0.025 0.000 1.152 664 T CB 0.171 69.030 68.868 -0.015 0.000 0.914 664 T HN 0.096 nan 8.240 nan 0.000 0.539 665 I N 4.167 124.729 120.570 -0.013 0.000 2.342 665 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 665 I C 0.219 176.339 176.117 0.006 0.000 1.010 665 I CA -0.449 60.849 61.300 -0.002 0.000 1.308 665 I CB 0.749 38.753 38.000 0.008 0.000 1.400 665 I HN 0.458 nan 8.210 nan 0.000 0.488 666 I N 8.089 128.665 120.570 0.010 0.000 2.359 666 I HA 0.335 4.505 4.170 -0.000 0.000 0.294 666 I C -2.200 173.924 176.117 0.012 0.000 0.987 666 I CA -2.072 59.234 61.300 0.010 0.000 1.225 666 I CB 1.193 39.200 38.000 0.011 0.000 1.366 666 I HN 0.255 nan 8.210 nan 0.000 0.466 667 P HA 0.074 nan 4.420 nan 0.000 0.267 667 P C -0.832 176.471 177.300 0.005 0.000 1.200 667 P CA -0.048 63.057 63.100 0.008 0.000 0.772 667 P CB 0.390 32.093 31.700 0.005 0.000 0.855 668 I N 0.226 120.798 120.570 0.003 0.000 3.100 668 I HA 0.522 4.692 4.170 -0.000 0.000 0.312 668 I C -0.722 175.390 176.117 -0.009 0.000 1.063 668 I CA -1.492 59.805 61.300 -0.004 0.000 1.031 668 I CB 0.261 38.258 38.000 -0.005 0.000 1.243 668 I HN 0.207 nan 8.210 nan 0.000 0.483 669 C N 1.868 121.159 119.300 -0.015 0.000 2.536 669 C HA 0.652 5.112 4.460 -0.000 0.000 0.396 669 C C 1.135 176.113 174.990 -0.021 0.000 1.279 669 C CA 0.689 59.697 59.018 -0.017 0.000 2.148 669 C CB -0.338 27.389 27.740 -0.021 0.000 2.584 669 C HN 1.332 nan 8.230 nan 0.000 0.579 670 G N 2.592 111.384 108.800 -0.013 0.000 2.272 670 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.280 670 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.280 670 G C 0.486 175.375 174.900 -0.018 0.000 1.067 670 G CA 0.391 45.484 45.100 -0.011 0.000 0.902 670 G HN 0.955 nan 8.290 nan 0.000 0.500 671 V N -0.365 119.539 119.914 -0.017 0.000 2.407 671 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 671 V C 2.514 178.582 176.094 -0.043 0.000 1.055 671 V CA 2.876 65.159 62.300 -0.028 0.000 1.049 671 V CB -0.157 31.655 31.823 -0.019 0.000 0.662 671 V HN 0.562 nan 8.190 nan 0.000 0.455 672 D N 0.087 120.470 120.400 -0.029 0.000 2.097 672 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 672 D C 2.023 178.287 176.300 -0.059 0.000 0.989 672 D CA 2.044 56.020 54.000 -0.040 0.000 0.827 672 D CB -0.190 40.603 40.800 -0.012 0.000 0.966 672 D HN 0.503 nan 8.370 nan 0.000 0.456 673 I N 1.459 122.025 120.570 -0.008 0.000 2.315 673 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 673 I C 2.595 178.703 176.117 -0.015 0.000 1.117 673 I CA 0.814 62.133 61.300 0.033 0.000 1.404 673 I CB -0.232 37.844 38.000 0.127 0.000 1.071 673 I HN -0.101 nan 8.210 nan 0.000 0.419 674 A N 0.946 123.739 122.820 -0.045 0.000 1.917 674 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 674 A C 2.550 180.042 177.584 -0.153 0.000 1.182 674 A CA 2.244 54.237 52.037 -0.074 0.000 0.633 674 A CB -0.957 18.003 19.000 -0.066 0.000 0.819 674 A HN 0.445 nan 8.150 nan 0.000 0.448 675 A N -0.284 122.406 122.820 -0.216 0.000 1.902 675 A HA -0.064 4.255 4.320 -0.000 0.000 0.217 675 A C 2.125 179.356 177.584 -0.588 0.000 1.181 675 A CA 1.496 53.255 52.037 -0.463 0.000 0.623 675 A CB -0.626 18.167 19.000 -0.344 0.000 0.818 675 A HN 0.500 nan 8.150 nan 0.000 0.443 676 I N -0.057 120.323 120.570 -0.316 0.000 2.118 676 I HA -0.341 3.828 4.170 -0.000 0.000 0.241 676 I C 3.006 179.044 176.117 -0.132 0.000 1.070 676 I CA 1.296 62.449 61.300 -0.245 0.000 1.327 676 I CB -0.383 37.389 38.000 -0.380 0.000 1.034 676 I HN 0.360 nan 8.210 nan 0.000 0.405 677 A N 0.607 123.388 122.820 -0.066 0.000 1.883 677 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 677 A C 2.529 180.104 177.584 -0.016 0.000 1.186 677 A CA 2.199 54.244 52.037 0.014 0.000 0.624 677 A CB -1.044 17.988 19.000 0.054 0.000 0.822 677 A HN 0.462 nan 8.150 nan 0.000 0.444 678 A N -0.599 122.166 122.820 -0.091 0.000 1.845 678 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 678 A C 1.936 179.540 177.584 0.033 0.000 1.195 678 A CA 1.739 53.737 52.037 -0.064 0.000 0.616 678 A CB -1.197 17.720 19.000 -0.137 0.000 0.832 678 A HN 0.767 nan 8.150 nan 0.000 0.443 679 H N -1.332 117.718 119.070 -0.034 0.000 2.387 679 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 679 H C 2.127 177.439 175.328 -0.025 0.000 1.090 679 H CA 1.128 57.154 56.048 -0.036 0.000 1.332 679 H CB 0.042 29.775 29.762 -0.048 0.000 1.386 679 H HN 0.653 nan 8.280 nan 0.000 0.516 680 E N 0.944 121.204 120.200 0.101 0.000 2.209 680 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 680 E C 1.351 177.982 176.600 0.051 0.000 0.993 680 E CA 0.897 57.334 56.400 0.062 0.000 0.819 680 E CB 0.193 29.927 29.700 0.056 0.000 0.745 680 E HN 0.577 nan 8.360 nan 0.000 0.477 681 Q N -1.006 118.823 119.800 0.049 0.000 2.246 681 Q HA 0.139 4.479 4.340 -0.000 0.000 0.202 681 Q C 0.427 176.445 176.000 0.029 0.000 0.883 681 Q CA 0.314 56.138 55.803 0.034 0.000 0.952 681 Q CB 1.152 29.907 28.738 0.028 0.000 1.078 681 Q HN 0.343 nan 8.270 nan 0.000 0.493 682 G N 1.771 110.594 108.800 0.039 0.000 2.338 682 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.296 682 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.296 682 G C -0.328 174.584 174.900 0.020 0.000 1.040 682 G CA 0.259 45.372 45.100 0.022 0.000 1.004 682 G HN 0.252 nan 8.290 nan 0.000 0.509 683 L N 0.367 121.619 121.223 0.049 0.000 2.381 683 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 683 L C -1.888 175.025 176.870 0.071 0.000 0.997 683 L CA -2.630 52.224 54.840 0.022 0.000 0.818 683 L CB 2.605 44.657 42.059 -0.011 0.000 1.310 683 L HN -0.047 nan 8.230 nan 0.000 0.416 684 P HA 0.140 nan 4.420 nan 0.000 0.274 684 P C -1.086 176.196 177.300 -0.029 0.000 1.231 684 P CA -0.465 62.655 63.100 0.034 0.000 0.790 684 P CB 1.394 33.075 31.700 -0.031 0.000 0.951 685 L N 3.570 124.795 121.223 0.003 0.000 2.275 685 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 685 L C -0.616 176.211 176.870 -0.071 0.000 1.046 685 L CA -0.375 54.419 54.840 -0.076 0.000 0.805 685 L CB 0.194 42.199 42.059 -0.090 0.000 1.193 685 L HN 0.171 nan 8.230 nan 0.000 0.426 686 I N 5.205 125.704 120.570 -0.118 0.000 2.410 686 I HA 0.767 4.937 4.170 -0.000 0.000 0.286 686 I C 0.446 176.586 176.117 0.038 0.000 1.009 686 I CA -0.323 60.941 61.300 -0.060 0.000 1.111 686 I CB 0.549 38.450 38.000 -0.164 0.000 1.262 686 I HN 0.709 nan 8.210 nan 0.000 0.443 687 G N 4.910 113.741 108.800 0.052 0.000 2.634 687 G HA2 0.228 4.188 3.960 -0.000 0.000 0.309 687 G HA3 0.228 4.188 3.960 -0.000 0.000 0.309 687 G C -1.064 173.865 174.900 0.049 0.000 1.299 687 G CA -0.597 44.542 45.100 0.065 0.000 0.798 687 G HN 0.524 nan 8.290 nan 0.000 0.490 688 N N 0.708 119.431 118.700 0.037 0.000 2.806 688 N HA 0.274 5.014 4.740 -0.000 0.000 0.315 688 N C -0.451 175.070 175.510 0.018 0.000 1.738 688 N CA -0.115 52.951 53.050 0.027 0.000 0.993 688 N CB -0.009 38.492 38.487 0.023 0.000 1.324 688 N HN 0.646 nan 8.380 nan 0.000 0.493 689 Q N -0.907 118.902 119.800 0.016 0.000 2.647 689 Q HA 0.409 4.749 4.340 -0.000 0.000 0.283 689 Q C -3.284 172.722 176.000 0.009 0.000 0.943 689 Q CA -1.716 54.093 55.803 0.011 0.000 0.813 689 Q CB 0.921 29.664 28.738 0.008 0.000 1.477 689 Q HN -0.029 nan 8.270 nan 0.000 0.393 690 P HA 0.156 nan 4.420 nan 0.000 0.266 690 P C 0.592 177.895 177.300 0.005 0.000 1.195 690 P CA 1.864 64.969 63.100 0.007 0.000 0.768 690 P CB 0.514 32.217 31.700 0.006 0.000 0.838 691 G N 0.727 109.531 108.800 0.008 0.000 2.278 691 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.210 691 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.210 691 G C 0.127 175.031 174.900 0.006 0.000 1.000 691 G CA 0.045 45.148 45.100 0.005 0.000 0.635 691 G HN 0.687 nan 8.290 nan 0.000 0.495 692 V N -1.001 118.918 119.914 0.008 0.000 2.953 692 V HA 0.691 4.810 4.120 -0.000 0.000 0.304 692 V C 1.117 177.229 176.094 0.030 0.000 1.073 692 V CA 0.438 62.744 62.300 0.010 0.000 1.064 692 V CB 1.373 33.200 31.823 0.007 0.000 1.047 692 V HN 0.030 nan 8.190 nan 0.000 0.478 693 D N 0.896 121.323 120.400 0.045 0.000 2.183 693 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 693 D C 0.394 176.705 176.300 0.018 0.000 0.962 693 D CA 1.304 55.331 54.000 0.046 0.000 0.849 693 D CB 0.354 41.196 40.800 0.070 0.000 0.978 693 D HN 0.844 nan 8.370 nan 0.000 0.488 694 E N 0.741 120.947 120.200 0.011 0.000 2.241 694 E HA 0.244 4.594 4.350 -0.000 0.000 0.263 694 E C -0.812 175.802 176.600 0.024 0.000 0.882 694 E CA -0.414 55.995 56.400 0.014 0.000 0.769 694 E CB 2.242 31.947 29.700 0.009 0.000 1.185 694 E HN 0.019 nan 8.360 nan 0.000 0.415 695 E N 1.723 121.940 120.200 0.028 0.000 2.283 695 E HA 0.312 4.662 4.350 -0.000 0.000 0.278 695 E C -0.406 176.221 176.600 0.044 0.000 1.027 695 E CA -0.678 55.742 56.400 0.033 0.000 0.843 695 E CB 1.702 31.416 29.700 0.024 0.000 1.062 695 E HN 0.234 nan 8.360 nan 0.000 0.401 696 V N 0.863 120.809 119.914 0.053 0.000 2.443 696 V HA 0.318 4.438 4.120 -0.000 0.000 0.293 696 V C 1.008 177.125 176.094 0.038 0.000 1.021 696 V CA -0.951 61.384 62.300 0.057 0.000 0.848 696 V CB 1.656 33.532 31.823 0.088 0.000 0.998 696 V HN 0.691 nan 8.190 nan 0.000 0.424 697 R N 3.001 123.515 120.500 0.024 0.000 2.127 697 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 697 R C 0.396 176.698 176.300 0.004 0.000 1.134 697 R CA 2.028 58.135 56.100 0.011 0.000 0.975 697 R CB 0.112 30.414 30.300 0.003 0.000 0.865 697 R HN 1.055 nan 8.270 nan 0.000 0.447 698 N N -4.338 114.364 118.700 0.003 0.000 3.106 698 N HA -0.015 4.725 4.740 -0.000 0.000 0.253 698 N C 0.302 175.801 175.510 -0.018 0.000 1.506 698 N CA -0.172 52.869 53.050 -0.014 0.000 0.876 698 N CB 0.440 38.913 38.487 -0.023 0.000 1.452 698 N HN -0.206 nan 8.380 nan 0.000 0.542 699 T N -2.923 111.602 114.554 -0.049 0.000 2.915 699 T HA -0.128 4.221 4.350 -0.000 0.000 0.269 699 T C 1.482 176.153 174.700 -0.048 0.000 1.071 699 T CA 1.563 63.620 62.100 -0.072 0.000 1.132 699 T CB -0.846 67.948 68.868 -0.123 0.000 0.878 699 T HN 0.582 nan 8.240 nan 0.000 0.479 700 S N 2.391 118.071 115.700 -0.032 0.000 2.355 700 S HA 0.049 4.518 4.470 -0.000 0.000 0.222 700 S C 2.052 176.671 174.600 0.031 0.000 1.031 700 S CA 0.678 58.871 58.200 -0.011 0.000 0.993 700 S CB -0.971 62.215 63.200 -0.023 0.000 0.859 700 S HN 0.430 nan 8.310 nan 0.000 0.453 701 L N 1.519 122.758 121.223 0.026 0.000 2.042 701 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 701 L C 3.144 180.087 176.870 0.121 0.000 1.076 701 L CA 1.344 56.226 54.840 0.069 0.000 0.749 701 L CB -0.832 41.251 42.059 0.039 0.000 0.893 701 L HN 0.473 nan 8.230 nan 0.000 0.432 702 A N -0.302 122.569 122.820 0.085 0.000 1.933 702 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 702 A C 2.471 180.106 177.584 0.085 0.000 1.175 702 A CA 1.711 53.815 52.037 0.112 0.000 0.628 702 A CB -0.611 18.419 19.000 0.051 0.000 0.814 702 A HN 0.430 nan 8.150 nan 0.000 0.444 703 A N -1.570 121.271 122.820 0.035 0.000 1.929 703 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 703 A C 2.071 179.700 177.584 0.074 0.000 1.176 703 A CA 1.474 53.525 52.037 0.022 0.000 0.628 703 A CB -0.939 18.058 19.000 -0.006 0.000 0.816 703 A HN 0.740 nan 8.150 nan 0.000 0.444 704 H N -0.225 118.852 119.070 0.012 0.000 2.265 704 H HA -0.139 4.417 4.556 -0.001 0.000 0.295 704 H C 2.057 177.407 175.328 0.036 0.000 1.084 704 H CA 1.966 58.026 56.048 0.019 0.000 1.261 704 H CB -0.232 29.539 29.762 0.014 0.000 1.360 704 H HN 0.387 nan 8.280 nan 0.000 0.487 705 L N 0.683 121.950 121.223 0.074 0.000 2.043 705 L HA -0.235 4.104 4.340 -0.000 0.000 0.212 705 L C 2.663 179.546 176.870 0.022 0.000 1.075 705 L CA 1.398 56.258 54.840 0.034 0.000 0.752 705 L CB -0.366 41.763 42.059 0.116 0.000 0.891 705 L HN 0.349 nan 8.230 nan 0.000 0.432 706 I N -0.652 119.962 120.570 0.073 0.000 2.226 706 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 706 I C 2.564 178.686 176.117 0.008 0.000 1.100 706 I CA 1.324 62.672 61.300 0.080 0.000 1.374 706 I CB -0.259 37.798 38.000 0.096 0.000 1.057 706 I HN 0.379 nan 8.210 nan 0.000 0.413 707 Q N 0.128 119.903 119.800 -0.042 0.000 2.046 707 Q HA -0.193 4.146 4.340 -0.000 0.000 0.200 707 Q C 2.329 178.266 176.000 -0.106 0.000 0.975 707 Q CA 2.315 58.074 55.803 -0.074 0.000 0.836 707 Q CB -0.326 28.361 28.738 -0.086 0.000 0.896 707 Q HN 0.644 nan 8.270 nan 0.000 0.428 708 T N -3.294 111.151 114.554 -0.182 0.000 2.951 708 T HA 0.078 4.428 4.350 -0.000 0.000 0.268 708 T C 1.650 176.308 174.700 -0.071 0.000 1.073 708 T CA 0.994 63.006 62.100 -0.147 0.000 1.134 708 T CB -0.079 68.669 68.868 -0.200 0.000 0.884 708 T HN 0.517 nan 8.240 nan 0.000 0.479 709 G N 1.366 110.137 108.800 -0.047 0.000 2.550 709 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.233 709 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.233 709 G C 0.520 175.409 174.900 -0.019 0.000 1.170 709 G CA 1.018 46.106 45.100 -0.020 0.000 0.693 709 G HN 1.333 nan 8.290 nan 0.000 0.512 710 T N -1.546 112.993 114.554 -0.025 0.000 2.888 710 T HA 0.725 5.074 4.350 -0.000 0.000 0.288 710 T C -0.312 174.381 174.700 -0.013 0.000 1.063 710 T CA -0.273 61.816 62.100 -0.018 0.000 1.010 710 T CB 2.425 71.283 68.868 -0.017 0.000 1.214 710 T HN 1.099 nan 8.240 nan 0.000 0.533 711 L N 2.112 123.334 121.223 -0.002 0.000 2.367 711 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 711 L C -2.326 174.553 176.870 0.014 0.000 1.129 711 L CA -1.550 53.299 54.840 0.014 0.000 0.839 711 L CB -0.278 41.790 42.059 0.016 0.000 1.133 711 L HN 0.520 nan 8.230 nan 0.000 0.453 712 P HA 0.103 nan 4.420 nan 0.000 0.266 712 P C -1.121 176.192 177.300 0.023 0.000 1.195 712 P CA -0.139 62.980 63.100 0.031 0.000 0.768 712 P CB 0.586 32.322 31.700 0.060 0.000 0.838 713 V N 3.822 123.745 119.914 0.016 0.000 2.532 713 V HA 0.265 4.384 4.120 -0.000 0.000 0.295 713 V C 0.190 176.291 176.094 0.011 0.000 1.041 713 V CA -0.417 61.889 62.300 0.011 0.000 0.926 713 V CB 1.456 33.282 31.823 0.005 0.000 0.992 713 V HN 0.467 nan 8.190 nan 0.000 0.457 714 Q N 4.006 123.812 119.800 0.009 0.000 2.333 714 Q HA 0.534 4.874 4.340 -0.000 0.000 0.268 714 Q C -0.873 175.130 176.000 0.005 0.000 1.007 714 Q CA -0.614 55.194 55.803 0.008 0.000 0.810 714 Q CB 2.275 31.017 28.738 0.008 0.000 1.264 714 Q HN 0.508 nan 8.270 nan 0.000 0.452 715 R N 1.437 121.939 120.500 0.004 0.000 2.435 715 R HA 0.533 4.873 4.340 -0.000 0.000 0.308 715 R C -0.746 175.555 176.300 0.002 0.000 0.975 715 R CA -0.208 55.893 56.100 0.003 0.000 0.867 715 R CB 1.819 32.121 30.300 0.002 0.000 1.171 715 R HN 0.688 nan 8.270 nan 0.000 0.470 716 A N 0.000 122.821 122.820 0.002 0.000 2.254 716 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 716 A CA 0.000 52.038 52.037 0.001 0.000 0.836 716 A CB 0.000 19.001 19.000 0.001 0.000 0.831 716 A HN 0.000 nan 8.150 nan 0.000 0.486