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 3kxx_1_D DATA FIRST_RESID 456 DATA SEQUENCE HMAGVSEYEL PEDPRWELPR DRLVLGKPLG EGAFGQVVLA EAIGLDKDKP DATA SEQUENCE NRVTKVAVKM LKSDATEKDL SDLISEMEMM KMIGKHKNII NLLGACTQDG DATA SEQUENCE PLYVIVEYAS KGNLREYLQA XXXXXXXXXX XXXXXXXXXL SSKDLVSCAY DATA SEQUENCE QVARGMEYLA SKKCIHRDLA ARNVLVTEDN VMKIADFGLA RDIHHIDYYK DATA SEQUENCE KTTNGRLPVK WMAPEALFDR IYTHQSDVWS FGVLLWEIFT LGGSPYPGVP DATA SEQUENCE VEELFKLLKE GHRMDKPSNC TNELYMMMRD CWHAVPSQRP TFKQLVEDLD DATA SEQUENCE RIVALTS 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 456 H HA 0.000 nan 4.556 nan 0.000 0.296 456 H C 0.000 175.227 175.328 -0.169 0.000 0.993 456 H CA 0.000 55.971 56.048 -0.129 0.000 1.023 456 H CB 0.000 29.688 29.762 -0.124 0.000 1.292 457 M N 2.421 122.038 119.600 0.027 0.000 3.590 457 M HA 0.574 5.082 4.480 0.047 0.000 0.214 457 M C 0.262 176.565 176.300 0.006 0.000 1.306 457 M CA -0.122 55.164 55.300 -0.023 0.000 1.479 457 M CB -0.665 31.916 32.600 -0.031 0.000 1.083 457 M HN 0.758 nan 8.290 nan 0.000 0.617 458 A N 0.308 123.159 122.820 0.052 0.000 2.248 458 A HA 0.820 5.168 4.320 0.047 0.000 0.316 458 A C 0.786 178.349 177.584 -0.036 0.000 1.101 458 A CA -0.491 51.533 52.037 -0.021 0.000 0.875 458 A CB 0.222 19.157 19.000 -0.108 0.000 1.207 458 A HN 0.661 nan 8.150 nan 0.000 0.504 459 G N -0.556 108.238 108.800 -0.010 0.000 2.248 459 G HA2 0.330 4.318 3.960 0.047 0.000 0.260 459 G HA3 0.330 4.318 3.960 0.047 0.000 0.260 459 G C 0.602 175.537 174.900 0.058 0.000 1.214 459 G CA 0.104 45.214 45.100 0.016 0.000 0.979 459 G HN 0.702 nan 8.290 nan 0.000 0.454 460 V N 2.820 122.761 119.914 0.044 0.000 2.809 460 V HA -0.172 3.976 4.120 0.047 0.000 0.256 460 V C 2.875 179.043 176.094 0.122 0.000 1.080 460 V CA 2.030 64.390 62.300 0.099 0.000 1.102 460 V CB -0.237 31.614 31.823 0.045 0.000 0.705 460 V HN 0.887 nan 8.190 nan 0.000 0.475 461 S N 0.109 115.854 115.700 0.074 0.000 2.368 461 S HA -0.137 4.361 4.470 0.047 0.000 0.224 461 S C 1.741 176.379 174.600 0.063 0.000 1.029 461 S CA 1.071 59.304 58.200 0.055 0.000 0.988 461 S CB -0.235 62.984 63.200 0.032 0.000 0.838 461 S HN 0.603 nan 8.310 nan 0.000 0.462 462 E N 0.015 120.262 120.200 0.079 0.000 2.340 462 E HA 0.174 4.552 4.350 0.047 0.000 0.194 462 E C 0.029 176.695 176.600 0.109 0.000 0.996 462 E CA -0.178 56.264 56.400 0.070 0.000 0.869 462 E CB -0.256 29.477 29.700 0.055 0.000 0.835 462 E HN 0.656 nan 8.360 nan 0.000 0.493 463 Y N 2.700 123.006 120.300 0.010 0.000 2.788 463 Y HA -0.126 4.452 4.550 0.046 0.000 0.341 463 Y C 0.020 175.931 175.900 0.018 0.000 1.258 463 Y CA 0.237 58.351 58.100 0.024 0.000 1.503 463 Y CB 0.397 38.892 38.460 0.057 0.000 1.325 463 Y HN -0.174 nan 8.280 nan 0.000 0.614 464 E N 6.123 125.919 120.200 -0.673 0.000 2.114 464 E HA 0.276 4.654 4.350 0.047 0.000 0.266 464 E C -1.175 174.911 176.600 -0.856 0.000 0.896 464 E CA -1.010 55.060 56.400 -0.550 0.000 0.750 464 E CB 0.716 30.240 29.700 -0.294 0.000 1.121 464 E HN 0.523 nan 8.360 nan 0.000 0.413 465 L N 2.061 122.974 121.223 -0.516 0.000 2.654 465 L HA 0.238 4.606 4.340 0.047 0.000 0.271 465 L C -2.321 174.433 176.870 -0.194 0.000 1.169 465 L CA -1.299 53.352 54.840 -0.315 0.000 0.947 465 L CB -0.996 40.992 42.059 -0.118 0.000 1.232 465 L HN 0.214 nan 8.230 nan 0.000 0.486 466 P HA 0.090 nan 4.420 nan 0.000 0.269 466 P C -0.403 176.896 177.300 -0.003 0.000 1.215 466 P CA -0.190 62.889 63.100 -0.035 0.000 0.780 466 P CB 0.544 32.270 31.700 0.044 0.000 0.898 467 E N 2.161 122.365 120.200 0.007 0.000 2.055 467 E HA 0.133 4.511 4.350 0.047 0.000 0.274 467 E C -1.158 175.470 176.600 0.048 0.000 0.949 467 E CA -0.263 56.150 56.400 0.022 0.000 0.775 467 E CB 0.179 29.885 29.700 0.010 0.000 1.097 467 E HN 0.275 nan 8.360 nan 0.000 0.404 468 D N 5.652 126.097 120.400 0.076 0.000 2.427 468 D HA 0.221 4.889 4.640 0.047 0.000 0.226 468 D C -1.484 174.885 176.300 0.113 0.000 1.076 468 D CA -2.025 52.043 54.000 0.112 0.000 0.849 468 D CB 1.371 42.274 40.800 0.171 0.000 1.052 468 D HN 0.150 nan 8.370 nan 0.000 0.515 469 P HA -0.143 nan 4.420 nan 0.000 0.220 469 P C 1.068 178.371 177.300 0.005 0.000 1.148 469 P CA 0.652 63.774 63.100 0.036 0.000 0.803 469 P CB 0.426 32.135 31.700 0.015 0.000 0.782 470 R N -1.194 119.300 120.500 -0.009 0.000 2.120 470 R HA -0.102 4.266 4.340 0.047 0.000 0.234 470 R C 1.854 177.951 176.300 -0.338 0.000 1.123 470 R CA 1.646 57.629 56.100 -0.195 0.000 0.975 470 R CB -0.496 29.658 30.300 -0.243 0.000 0.866 470 R HN 0.359 nan 8.270 nan 0.000 0.446 471 W N 0.279 121.584 121.300 0.009 0.000 2.940 471 W HA 0.182 4.867 4.660 0.042 0.000 0.297 471 W C 0.313 176.841 176.519 0.016 0.000 1.149 471 W CA -0.733 56.619 57.345 0.011 0.000 1.564 471 W CB 0.211 29.677 29.460 0.011 0.000 1.010 471 W HN -0.137 nan 8.180 nan 0.000 0.578 472 E N 2.057 122.376 120.200 0.197 0.000 2.465 472 E HA 0.178 4.556 4.350 0.047 0.000 0.260 472 E C -0.896 175.759 176.600 0.091 0.000 0.980 472 E CA 0.190 56.667 56.400 0.129 0.000 0.927 472 E CB 0.344 30.097 29.700 0.087 0.000 0.934 472 E HN -0.010 nan 8.360 nan 0.000 0.459 473 L N 6.554 127.833 121.223 0.094 0.000 2.362 473 L HA 0.565 4.933 4.340 0.047 0.000 0.275 473 L C -2.546 174.362 176.870 0.063 0.000 0.998 473 L CA -2.277 52.605 54.840 0.069 0.000 0.820 473 L CB 1.791 43.896 42.059 0.077 0.000 1.270 473 L HN 0.468 nan 8.230 nan 0.000 0.415 474 P HA 0.109 nan 4.420 nan 0.000 0.260 474 P C 0.207 177.537 177.300 0.051 0.000 1.185 474 P CA 0.247 63.371 63.100 0.040 0.000 0.763 474 P CB 0.395 32.110 31.700 0.025 0.000 0.776 475 R N 3.779 124.319 120.500 0.066 0.000 2.200 475 R HA -0.156 4.212 4.340 0.047 0.000 0.234 475 R C 1.192 177.527 176.300 0.059 0.000 1.127 475 R CA 1.611 57.766 56.100 0.091 0.000 0.989 475 R CB -0.142 30.224 30.300 0.111 0.000 0.869 475 R HN 0.579 nan 8.270 nan 0.000 0.459 476 D N -0.889 119.534 120.400 0.038 0.000 2.328 476 D HA -0.073 4.595 4.640 0.047 0.000 0.226 476 D C 0.474 176.780 176.300 0.011 0.000 1.066 476 D CA 0.130 54.143 54.000 0.023 0.000 0.861 476 D CB 0.216 41.026 40.800 0.018 0.000 0.912 476 D HN 0.086 nan 8.370 nan 0.000 0.521 477 R N 0.094 120.601 120.500 0.011 0.000 2.397 477 R HA 0.263 4.631 4.340 0.047 0.000 0.241 477 R C 0.011 176.304 176.300 -0.011 0.000 0.914 477 R CA -0.478 55.622 56.100 0.001 0.000 1.071 477 R CB 0.006 30.310 30.300 0.006 0.000 1.116 477 R HN 0.180 nan 8.270 nan 0.000 0.524 478 L N 0.850 122.061 121.223 -0.019 0.000 2.305 478 L HA 0.397 4.765 4.340 0.047 0.000 0.284 478 L C -0.754 176.072 176.870 -0.073 0.000 1.013 478 L CA -0.737 54.070 54.840 -0.055 0.000 0.819 478 L CB 2.069 44.079 42.059 -0.081 0.000 1.227 478 L HN -0.240 nan 8.230 nan 0.000 0.417 479 V N 6.755 126.622 119.914 -0.079 0.000 2.277 479 V HA 0.303 4.451 4.120 0.047 0.000 0.269 479 V C 0.354 176.386 176.094 -0.103 0.000 1.036 479 V CA -0.649 61.605 62.300 -0.076 0.000 0.821 479 V CB 0.713 32.501 31.823 -0.058 0.000 1.052 479 V HN 0.603 nan 8.190 nan 0.000 0.462 480 L N 3.935 125.084 121.223 -0.123 0.000 2.514 480 L HA 0.376 4.744 4.340 0.047 0.000 0.280 480 L C 1.224 178.037 176.870 -0.095 0.000 1.223 480 L CA 0.673 55.430 54.840 -0.138 0.000 0.864 480 L CB 0.122 42.091 42.059 -0.149 0.000 1.118 480 L HN 0.690 nan 8.230 nan 0.000 0.494 481 G N 2.212 110.954 108.800 -0.096 0.000 3.135 481 G HA2 0.415 4.403 3.960 0.047 0.000 0.159 481 G HA3 0.415 4.403 3.960 0.047 0.000 0.159 481 G C -0.886 173.979 174.900 -0.057 0.000 1.244 481 G CA -0.688 44.366 45.100 -0.077 0.000 0.965 481 G HN 0.647 nan 8.290 nan 0.000 0.599 482 K N 0.809 121.179 120.400 -0.049 0.000 2.126 482 K HA 0.441 4.789 4.320 0.047 0.000 0.257 482 K C -2.529 174.056 176.600 -0.024 0.000 1.007 482 K CA -1.284 54.985 56.287 -0.029 0.000 0.928 482 K CB 1.515 34.003 32.500 -0.019 0.000 1.013 482 K HN 0.192 nan 8.250 nan 0.000 0.473 483 P HA 0.034 nan 4.420 nan 0.000 0.276 483 P C -0.047 177.257 177.300 0.007 0.000 1.230 483 P CA -0.160 62.938 63.100 -0.004 0.000 0.776 483 P CB 0.771 32.470 31.700 -0.000 0.000 0.888 484 L N 1.493 122.724 121.223 0.014 0.000 2.567 484 L HA 0.368 4.736 4.340 0.047 0.000 0.225 484 L C 1.225 178.105 176.870 0.017 0.000 1.119 484 L CA 0.465 55.325 54.840 0.034 0.000 0.871 484 L CB -0.146 41.952 42.059 0.065 0.000 1.036 484 L HN 0.662 nan 8.230 nan 0.000 0.459 485 G N 0.095 108.895 108.800 0.001 0.000 2.347 485 G HA2 0.104 4.092 3.960 0.047 0.000 0.303 485 G HA3 0.104 4.092 3.960 0.047 0.000 0.303 485 G C -1.417 173.467 174.900 -0.027 0.000 1.481 485 G CA -0.798 44.294 45.100 -0.012 0.000 0.914 485 G HN 0.001 nan 8.290 nan 0.000 0.638 486 E N 0.414 120.594 120.200 -0.033 0.000 2.346 486 E HA 0.484 4.862 4.350 0.047 0.000 0.239 486 E C 0.809 177.365 176.600 -0.072 0.000 0.943 486 E CA -0.529 55.845 56.400 -0.044 0.000 0.751 486 E CB 1.608 31.295 29.700 -0.020 0.000 1.241 486 E HN 0.793 nan 8.360 nan 0.000 0.423 487 G N 1.085 109.804 108.800 -0.134 0.000 2.683 487 G HA2 0.173 4.161 3.960 0.047 0.000 0.260 487 G HA3 0.173 4.161 3.960 0.047 0.000 0.260 487 G C 1.085 175.885 174.900 -0.166 0.000 1.238 487 G CA 0.166 45.142 45.100 -0.207 0.000 0.934 487 G HN 0.517 nan 8.290 nan 0.000 0.534 488 A N -0.188 122.546 122.820 -0.143 0.000 1.908 488 A HA 0.121 4.470 4.320 0.047 0.000 0.218 488 A C 0.857 178.518 177.584 0.129 0.000 1.181 488 A CA 1.482 53.547 52.037 0.045 0.000 0.627 488 A CB -0.632 18.486 19.000 0.197 0.000 0.818 488 A HN 1.061 nan 8.150 nan 0.000 0.445 489 F N -3.013 116.937 119.950 0.000 0.000 2.499 489 F HA 0.641 5.195 4.527 0.046 0.000 0.333 489 F C 0.470 176.273 175.800 0.005 0.000 1.138 489 F CA -0.747 57.254 58.000 0.001 0.000 0.945 489 F CB 0.570 39.568 39.000 -0.004 0.000 1.181 489 F HN 0.691 nan 8.300 nan 0.000 0.435 490 G N 3.128 111.961 108.800 0.055 0.000 2.741 490 G HA2 0.165 4.153 3.960 0.047 0.000 0.222 490 G HA3 0.165 4.153 3.960 0.047 0.000 0.222 490 G C -1.354 173.506 174.900 -0.067 0.000 1.364 490 G CA -0.093 45.011 45.100 0.007 0.000 0.866 490 G HN 1.442 nan 8.290 nan 0.000 0.555 491 Q N -2.824 116.954 119.800 -0.037 0.000 2.630 491 Q HA 0.732 5.100 4.340 0.047 0.000 0.295 491 Q C -1.434 174.556 176.000 -0.017 0.000 0.944 491 Q CA -1.219 54.558 55.803 -0.043 0.000 0.766 491 Q CB 2.084 30.813 28.738 -0.014 0.000 1.471 491 Q HN 1.204 nan 8.270 nan 0.000 0.416 492 V N 1.261 121.164 119.914 -0.019 0.000 2.540 492 V HA 0.715 4.863 4.120 0.047 0.000 0.302 492 V C -0.395 175.702 176.094 0.004 0.000 1.035 492 V CA -0.583 61.718 62.300 0.001 0.000 0.873 492 V CB 1.523 33.347 31.823 0.002 0.000 0.992 492 V HN 0.698 nan 8.190 nan 0.000 0.428 493 V N 3.045 122.956 119.914 -0.005 0.000 2.823 493 V HA 0.754 4.902 4.120 0.047 0.000 0.312 493 V C -0.662 175.402 176.094 -0.051 0.000 1.072 493 V CA -1.044 61.241 62.300 -0.025 0.000 0.937 493 V CB 1.850 33.650 31.823 -0.038 0.000 1.013 493 V HN 0.674 nan 8.190 nan 0.000 0.430 494 L N 3.462 124.642 121.223 -0.071 0.000 2.452 494 L HA 0.842 5.210 4.340 0.047 0.000 0.267 494 L C 0.320 177.098 176.870 -0.153 0.000 1.188 494 L CA 1.292 56.041 54.840 -0.151 0.000 0.821 494 L CB 0.770 42.712 42.059 -0.195 0.000 1.102 494 L HN 1.429 nan 8.230 nan 0.000 0.470 495 A N 3.414 126.126 122.820 -0.181 0.000 2.601 495 A HA 0.679 5.027 4.320 0.047 0.000 0.291 495 A C -1.509 175.992 177.584 -0.138 0.000 1.075 495 A CA -0.779 51.168 52.037 -0.150 0.000 0.671 495 A CB 1.075 19.983 19.000 -0.153 0.000 1.277 495 A HN 0.573 nan 8.150 nan 0.000 0.417 496 E N 0.331 120.466 120.200 -0.108 0.000 2.166 496 E HA 0.584 4.962 4.350 0.047 0.000 0.275 496 E C -0.607 175.954 176.600 -0.064 0.000 0.941 496 E CA -0.486 55.864 56.400 -0.083 0.000 0.784 496 E CB 2.093 31.751 29.700 -0.069 0.000 1.115 496 E HN 0.880 nan 8.360 nan 0.000 0.399 497 A N 3.848 126.640 122.820 -0.047 0.000 2.273 497 A HA 0.546 4.894 4.320 0.047 0.000 0.315 497 A C -0.495 177.078 177.584 -0.020 0.000 1.256 497 A CA -0.653 51.366 52.037 -0.029 0.000 0.851 497 A CB 0.049 19.041 19.000 -0.014 0.000 1.172 497 A HN 0.467 nan 8.150 nan 0.000 0.508 498 I N 2.291 122.850 120.570 -0.017 0.000 2.307 498 I HA 0.562 4.760 4.170 0.047 0.000 0.289 498 I C 1.082 177.194 176.117 -0.008 0.000 1.021 498 I CA 0.766 62.058 61.300 -0.013 0.000 1.224 498 I CB 1.487 39.479 38.000 -0.014 0.000 1.376 498 I HN 1.020 nan 8.210 nan 0.000 0.470 499 G N 4.526 113.321 108.800 -0.009 0.000 2.135 499 G HA2 -0.198 3.790 3.960 0.047 0.000 0.183 499 G HA3 -0.198 3.790 3.960 0.047 0.000 0.183 499 G C 0.727 175.622 174.900 -0.010 0.000 1.004 499 G CA -0.187 44.908 45.100 -0.009 0.000 0.677 499 G HN 0.566 nan 8.290 nan 0.000 0.512 500 L N -0.011 121.208 121.223 -0.006 0.000 2.131 500 L HA 0.052 4.420 4.340 0.047 0.000 0.210 500 L C 1.284 178.141 176.870 -0.023 0.000 1.092 500 L CA 1.470 56.308 54.840 -0.004 0.000 0.759 500 L CB -0.019 42.045 42.059 0.008 0.000 0.903 500 L HN 0.367 nan 8.230 nan 0.000 0.435 501 D N 0.101 120.488 120.400 -0.023 0.000 2.317 501 D HA 0.030 4.698 4.640 0.047 0.000 0.234 501 D C 0.654 176.934 176.300 -0.034 0.000 1.112 501 D CA -0.267 53.714 54.000 -0.033 0.000 0.840 501 D CB 1.318 42.103 40.800 -0.025 0.000 1.078 501 D HN -0.059 nan 8.370 nan 0.000 0.486 502 K N 3.007 123.380 120.400 -0.045 0.000 2.152 502 K HA -0.129 4.219 4.320 0.047 0.000 0.206 502 K C 1.042 177.623 176.600 -0.032 0.000 1.048 502 K CA 0.951 57.214 56.287 -0.040 0.000 0.933 502 K CB 0.106 32.575 32.500 -0.052 0.000 0.721 502 K HN 0.541 nan 8.250 nan 0.000 0.447 503 D N 1.439 121.820 120.400 -0.032 0.000 2.084 503 D HA -0.100 4.568 4.640 0.047 0.000 0.196 503 D C 0.480 176.768 176.300 -0.020 0.000 0.985 503 D CA 1.142 55.127 54.000 -0.025 0.000 0.826 503 D CB 0.107 40.892 40.800 -0.025 0.000 0.978 503 D HN 0.385 nan 8.370 nan 0.000 0.456 504 K N 0.788 121.176 120.400 -0.019 0.000 2.423 504 K HA 0.397 4.745 4.320 0.047 0.000 0.234 504 K C -2.539 174.052 176.600 -0.015 0.000 1.051 504 K CA -1.479 54.799 56.287 -0.016 0.000 1.021 504 K CB 2.056 34.548 32.500 -0.014 0.000 1.474 504 K HN -0.212 nan 8.250 nan 0.000 0.474 505 P HA -0.039 nan 4.420 nan 0.000 0.237 505 P C -0.243 177.050 177.300 -0.011 0.000 1.178 505 P CA 0.473 63.565 63.100 -0.013 0.000 0.766 505 P CB 0.171 31.864 31.700 -0.012 0.000 0.876 506 N N -0.574 118.120 118.700 -0.011 0.000 2.276 506 N HA 0.054 4.822 4.740 0.047 0.000 0.212 506 N C 0.325 175.829 175.510 -0.010 0.000 1.127 506 N CA 0.131 53.175 53.050 -0.010 0.000 0.834 506 N CB 0.449 38.930 38.487 -0.009 0.000 1.014 506 N HN 0.186 nan 8.380 nan 0.000 0.491 507 R N 0.713 121.207 120.500 -0.010 0.000 2.494 507 R HA 0.432 4.800 4.340 0.047 0.000 0.305 507 R C -0.782 175.511 176.300 -0.011 0.000 0.959 507 R CA -0.448 55.646 56.100 -0.010 0.000 0.864 507 R CB 1.533 31.828 30.300 -0.009 0.000 1.159 507 R HN -0.220 nan 8.270 nan 0.000 0.446 508 V N 2.671 122.577 119.914 -0.013 0.000 2.686 508 V HA 0.378 4.526 4.120 0.047 0.000 0.295 508 V C -0.108 175.977 176.094 -0.016 0.000 1.057 508 V CA -0.192 62.097 62.300 -0.017 0.000 1.012 508 V CB 1.869 33.678 31.823 -0.022 0.000 1.006 508 V HN 0.825 nan 8.190 nan 0.000 0.477 509 T N 3.988 118.531 114.554 -0.018 0.000 2.965 509 T HA 0.270 4.648 4.350 0.047 0.000 0.306 509 T C -0.374 174.309 174.700 -0.029 0.000 0.991 509 T CA -0.676 61.417 62.100 -0.013 0.000 1.001 509 T CB 0.923 69.791 68.868 0.001 0.000 0.984 509 T HN 0.693 nan 8.240 nan 0.000 0.446 510 K N 3.620 123.994 120.400 -0.043 0.000 2.436 510 K HA 0.358 4.706 4.320 0.047 0.000 0.282 510 K C 0.091 176.642 176.600 -0.082 0.000 1.044 510 K CA -0.172 56.053 56.287 -0.104 0.000 1.028 510 K CB 0.098 32.511 32.500 -0.144 0.000 0.919 510 K HN 0.514 nan 8.250 nan 0.000 0.474 511 V N 0.092 119.940 119.914 -0.109 0.000 3.156 511 V HA 0.862 5.010 4.120 0.047 0.000 0.310 511 V C -1.163 174.889 176.094 -0.069 0.000 1.234 511 V CA -1.020 61.257 62.300 -0.038 0.000 1.065 511 V CB 1.681 33.501 31.823 -0.004 0.000 1.088 511 V HN 0.769 nan 8.190 nan 0.000 0.451 512 A N 0.987 123.822 122.820 0.025 0.000 2.291 512 A HA 0.796 5.144 4.320 0.047 0.000 0.311 512 A C -0.647 176.948 177.584 0.018 0.000 1.224 512 A CA -0.592 51.466 52.037 0.035 0.000 0.821 512 A CB 1.036 20.121 19.000 0.142 0.000 1.172 512 A HN 1.292 nan 8.150 nan 0.000 0.494 513 V N 3.024 122.923 119.914 -0.024 0.000 2.406 513 V HA 0.288 4.436 4.120 0.047 0.000 0.272 513 V C 0.396 176.505 176.094 0.025 0.000 1.043 513 V CA -0.359 61.927 62.300 -0.023 0.000 0.915 513 V CB 1.040 32.773 31.823 -0.150 0.000 0.988 513 V HN 0.854 nan 8.190 nan 0.000 0.466 514 K N 6.647 127.088 120.400 0.068 0.000 2.213 514 K HA 0.738 5.086 4.320 0.047 0.000 0.270 514 K C -0.243 176.430 176.600 0.122 0.000 1.002 514 K CA -0.448 55.881 56.287 0.070 0.000 0.868 514 K CB 0.856 33.389 32.500 0.055 0.000 1.093 514 K HN 0.851 nan 8.250 nan 0.000 0.454 515 M N 2.127 121.798 119.600 0.118 0.000 2.970 515 M HA 0.509 5.017 4.480 0.047 0.000 0.284 515 M C -1.346 175.005 176.300 0.085 0.000 1.254 515 M CA -1.144 54.243 55.300 0.144 0.000 0.744 515 M CB 0.967 33.721 32.600 0.256 0.000 1.758 515 M HN 0.287 nan 8.290 nan 0.000 0.428 516 L N 0.347 121.613 121.223 0.072 0.000 2.298 516 L HA 0.652 5.020 4.340 0.047 0.000 0.268 516 L C -0.351 176.550 176.870 0.053 0.000 1.010 516 L CA -1.051 53.826 54.840 0.061 0.000 0.812 516 L CB 2.013 44.103 42.059 0.052 0.000 1.331 516 L HN 0.669 nan 8.230 nan 0.000 0.450 517 K N -0.724 119.706 120.400 0.049 0.000 2.210 517 K HA 0.264 4.612 4.320 0.047 0.000 0.236 517 K C 0.881 177.501 176.600 0.034 0.000 1.016 517 K CA -0.262 56.049 56.287 0.040 0.000 0.913 517 K CB 1.480 34.002 32.500 0.038 0.000 1.141 517 K HN 0.662 nan 8.250 nan 0.000 0.462 518 S N -0.442 115.275 115.700 0.029 0.000 2.474 518 S HA -0.132 4.366 4.470 0.047 0.000 0.235 518 S C 0.819 175.433 174.600 0.023 0.000 0.997 518 S CA 1.488 59.702 58.200 0.022 0.000 0.949 518 S CB -0.500 62.712 63.200 0.020 0.000 0.766 518 S HN 0.730 nan 8.310 nan 0.000 0.517 519 D N 1.474 121.891 120.400 0.028 0.000 2.358 519 D HA 0.532 5.200 4.640 0.047 0.000 0.224 519 D C 0.550 176.873 176.300 0.038 0.000 1.123 519 D CA -0.066 53.952 54.000 0.030 0.000 0.833 519 D CB 0.029 40.847 40.800 0.030 0.000 0.946 519 D HN 0.507 nan 8.370 nan 0.000 0.505 520 A N -0.073 122.772 122.820 0.041 0.000 2.492 520 A HA 0.405 4.753 4.320 0.047 0.000 0.236 520 A C 0.562 178.169 177.584 0.037 0.000 1.078 520 A CA 0.001 52.069 52.037 0.051 0.000 0.773 520 A CB 0.321 19.350 19.000 0.048 0.000 1.023 520 A HN 0.241 nan 8.150 nan 0.000 0.504 521 T N -0.712 113.864 114.554 0.037 0.000 2.908 521 T HA 0.360 4.738 4.350 0.047 0.000 0.290 521 T C 1.065 175.766 174.700 0.002 0.000 1.034 521 T CA -0.329 61.779 62.100 0.014 0.000 1.010 521 T CB 0.893 69.763 68.868 0.004 0.000 1.068 521 T HN 0.727 nan 8.240 nan 0.000 0.481 522 E N 1.398 121.595 120.200 -0.005 0.000 2.136 522 E HA -0.274 4.104 4.350 0.047 0.000 0.202 522 E C 1.661 178.244 176.600 -0.029 0.000 1.019 522 E CA 1.568 57.962 56.400 -0.010 0.000 0.819 522 E CB -0.019 29.674 29.700 -0.011 0.000 0.739 522 E HN 0.407 nan 8.360 nan 0.000 0.458 523 K N 1.008 121.377 120.400 -0.052 0.000 2.057 523 K HA -0.160 4.188 4.320 0.047 0.000 0.207 523 K C 1.543 178.076 176.600 -0.112 0.000 1.049 523 K CA 1.707 57.937 56.287 -0.095 0.000 0.931 523 K CB -0.052 32.372 32.500 -0.127 0.000 0.714 523 K HN 0.048 nan 8.250 nan 0.000 0.440 524 D N 0.203 120.559 120.400 -0.074 0.000 2.123 524 D HA -0.178 4.490 4.640 0.047 0.000 0.196 524 D C 1.765 178.088 176.300 0.038 0.000 0.992 524 D CA 0.945 54.944 54.000 -0.001 0.000 0.833 524 D CB -0.327 40.542 40.800 0.114 0.000 0.954 524 D HN 0.137 nan 8.370 nan 0.000 0.455 525 L N 1.176 122.412 121.223 0.021 0.000 2.046 525 L HA -0.143 4.225 4.340 0.047 0.000 0.208 525 L C 2.298 179.168 176.870 0.000 0.000 1.077 525 L CA 1.871 56.725 54.840 0.023 0.000 0.747 525 L CB -1.027 41.047 42.059 0.023 0.000 0.896 525 L HN 0.070 nan 8.230 nan 0.000 0.432 526 S N -1.479 114.203 115.700 -0.031 0.000 2.368 526 S HA -0.180 4.318 4.470 0.047 0.000 0.224 526 S C 1.731 176.286 174.600 -0.076 0.000 1.029 526 S CA 1.213 59.371 58.200 -0.069 0.000 0.988 526 S CB -0.759 62.387 63.200 -0.090 0.000 0.838 526 S HN 0.492 nan 8.310 nan 0.000 0.462 527 D N 1.182 121.540 120.400 -0.071 0.000 2.178 527 D HA 0.012 4.680 4.640 0.047 0.000 0.201 527 D C 1.770 178.079 176.300 0.015 0.000 0.980 527 D CA 0.773 54.736 54.000 -0.061 0.000 0.842 527 D CB -0.365 40.356 40.800 -0.132 0.000 0.948 527 D HN 0.370 nan 8.370 nan 0.000 0.472 528 L N 0.102 121.352 121.223 0.044 0.000 2.109 528 L HA 0.036 4.404 4.340 0.047 0.000 0.207 528 L C 1.855 178.731 176.870 0.011 0.000 1.086 528 L CA 1.228 56.103 54.840 0.059 0.000 0.760 528 L CB -0.136 41.965 42.059 0.071 0.000 0.910 528 L HN 0.034 nan 8.230 nan 0.000 0.437 529 I N -1.628 118.933 120.570 -0.015 0.000 2.286 529 I HA -0.232 3.966 4.170 0.047 0.000 0.245 529 I C 2.579 178.642 176.117 -0.089 0.000 1.104 529 I CA 1.255 62.530 61.300 -0.041 0.000 1.397 529 I CB -0.473 37.503 38.000 -0.039 0.000 1.072 529 I HN 0.260 nan 8.210 nan 0.000 0.417 530 S N 0.343 115.979 115.700 -0.106 0.000 2.400 530 S HA -0.270 4.228 4.470 0.047 0.000 0.232 530 S C 1.965 176.502 174.600 -0.106 0.000 1.025 530 S CA 1.882 60.001 58.200 -0.135 0.000 0.993 530 S CB -0.221 62.897 63.200 -0.137 0.000 0.808 530 S HN 0.460 nan 8.310 nan 0.000 0.478 531 E N 0.108 120.273 120.200 -0.057 0.000 2.028 531 E HA -0.106 4.272 4.350 0.047 0.000 0.190 531 E C 2.187 178.736 176.600 -0.086 0.000 0.984 531 E CA 1.043 57.430 56.400 -0.020 0.000 0.800 531 E CB -0.300 29.429 29.700 0.048 0.000 0.758 531 E HN 0.628 nan 8.360 nan 0.000 0.448 532 M N 0.692 120.236 119.600 -0.093 0.000 2.106 532 M HA -0.211 4.297 4.480 0.047 0.000 0.259 532 M C 1.750 177.909 176.300 -0.235 0.000 1.068 532 M CA 1.634 56.840 55.300 -0.157 0.000 1.100 532 M CB 0.022 32.555 32.600 -0.112 0.000 1.351 532 M HN 0.023 nan 8.290 nan 0.000 0.404 533 E N 0.180 120.267 120.200 -0.188 0.000 2.072 533 E HA -0.213 4.165 4.350 0.047 0.000 0.191 533 E C 1.852 178.322 176.600 -0.216 0.000 0.985 533 E CA 1.481 57.763 56.400 -0.197 0.000 0.801 533 E CB -0.582 29.019 29.700 -0.165 0.000 0.750 533 E HN 0.531 nan 8.360 nan 0.000 0.452 534 M N 0.374 119.851 119.600 -0.205 0.000 2.080 534 M HA -0.117 4.391 4.480 0.047 0.000 0.260 534 M C 2.124 178.235 176.300 -0.314 0.000 1.068 534 M CA 1.536 56.703 55.300 -0.222 0.000 1.109 534 M CB -0.323 32.172 32.600 -0.176 0.000 1.342 534 M HN 0.023 nan 8.290 nan 0.000 0.405 535 M N -0.686 118.686 119.600 -0.380 0.000 2.213 535 M HA -0.221 4.287 4.480 0.047 0.000 0.263 535 M C 1.814 177.879 176.300 -0.392 0.000 1.062 535 M CA 1.547 56.565 55.300 -0.471 0.000 1.105 535 M CB -0.514 31.826 32.600 -0.434 0.000 1.385 535 M HN 0.183 nan 8.290 nan 0.000 0.417 536 K N -0.354 119.793 120.400 -0.422 0.000 2.442 536 K HA -0.067 4.281 4.320 0.047 0.000 0.198 536 K C 1.873 178.381 176.600 -0.153 0.000 1.042 536 K CA 0.670 56.716 56.287 -0.402 0.000 0.958 536 K CB 0.020 32.224 32.500 -0.494 0.000 0.766 536 K HN 0.343 nan 8.250 nan 0.000 0.474 537 M N 0.376 119.874 119.600 -0.171 0.000 2.718 537 M HA 0.075 4.583 4.480 0.047 0.000 0.259 537 M C 1.766 177.985 176.300 -0.135 0.000 1.240 537 M CA 0.991 56.223 55.300 -0.113 0.000 1.210 537 M CB 0.024 32.551 32.600 -0.121 0.000 1.281 537 M HN 0.005 nan 8.290 nan 0.000 0.515 538 I N 0.843 121.285 120.570 -0.212 0.000 2.185 538 I HA -0.211 3.987 4.170 0.047 0.000 0.246 538 I C 1.581 177.632 176.117 -0.111 0.000 1.088 538 I CA 1.280 62.429 61.300 -0.252 0.000 1.347 538 I CB -0.924 36.867 38.000 -0.347 0.000 1.041 538 I HN 0.565 nan 8.210 nan 0.000 0.415 539 G N 0.419 109.218 108.800 -0.002 0.000 2.466 539 G HA2 -0.147 3.841 3.960 0.047 0.000 0.218 539 G HA3 -0.147 3.841 3.960 0.047 0.000 0.218 539 G C -0.627 174.396 174.900 0.204 0.000 1.237 539 G CA -0.574 44.624 45.100 0.162 0.000 0.954 539 G HN 0.067 nan 8.290 nan 0.000 0.580 540 K N 0.697 121.240 120.400 0.237 0.000 2.328 540 K HA 0.792 5.140 4.320 0.047 0.000 0.246 540 K C -0.702 175.917 176.600 0.030 0.000 0.955 540 K CA -0.733 55.631 56.287 0.128 0.000 0.817 540 K CB 1.945 34.484 32.500 0.066 0.000 1.208 540 K HN 0.963 nan 8.250 nan 0.000 0.432 541 H N 0.941 119.949 119.070 -0.103 0.000 3.153 541 H HA 0.044 4.625 4.556 0.042 0.000 0.323 541 H C -0.031 175.236 175.328 -0.100 0.000 1.096 541 H CA -0.247 55.673 56.048 -0.214 0.000 1.385 541 H CB 1.522 31.113 29.762 -0.285 0.000 2.027 541 H HN 0.639 nan 8.280 nan 0.000 0.499 542 K N 2.702 123.007 120.400 -0.157 0.000 2.281 542 K HA -0.108 4.240 4.320 0.047 0.000 0.203 542 K C -0.117 176.556 176.600 0.122 0.000 1.046 542 K CA 1.732 58.003 56.287 -0.027 0.000 0.938 542 K CB 0.176 32.599 32.500 -0.128 0.000 0.737 542 K HN 0.362 nan 8.250 nan 0.000 0.458 543 N N 0.124 119.060 118.700 0.394 0.000 2.320 543 N HA 0.255 5.023 4.740 0.047 0.000 0.237 543 N C -1.176 174.383 175.510 0.083 0.000 1.129 543 N CA 0.076 53.219 53.050 0.155 0.000 0.854 543 N CB 0.629 39.153 38.487 0.061 0.000 1.083 543 N HN 0.063 nan 8.380 nan 0.000 0.504 544 I N 0.258 120.913 120.570 0.141 0.000 2.644 544 I HA 0.289 4.487 4.170 0.047 0.000 0.291 544 I C -0.556 175.654 176.117 0.155 0.000 1.180 544 I CA -0.788 60.610 61.300 0.163 0.000 1.040 544 I CB 2.582 40.695 38.000 0.189 0.000 1.255 544 I HN -0.137 nan 8.210 nan 0.000 0.422 545 I N 5.250 125.934 120.570 0.189 0.000 2.581 545 I HA 0.005 4.203 4.170 0.047 0.000 0.285 545 I C 0.214 176.401 176.117 0.117 0.000 1.129 545 I CA 0.549 61.937 61.300 0.147 0.000 1.397 545 I CB -0.254 37.845 38.000 0.166 0.000 1.399 545 I HN 0.589 nan 8.210 nan 0.000 0.537 546 N N 5.997 124.748 118.700 0.084 0.000 2.518 546 N HA 0.318 5.086 4.740 0.047 0.000 0.283 546 N C -0.575 174.972 175.510 0.062 0.000 1.119 546 N CA -0.903 52.185 53.050 0.063 0.000 0.983 546 N CB 1.491 40.033 38.487 0.092 0.000 1.139 546 N HN 0.342 nan 8.380 nan 0.000 0.465 547 L N 2.655 123.884 121.223 0.010 0.000 2.367 547 L HA 0.143 4.511 4.340 0.047 0.000 0.275 547 L C 0.222 177.232 176.870 0.233 0.000 1.129 547 L CA 0.445 55.281 54.840 -0.006 0.000 0.839 547 L CB 0.471 42.340 42.059 -0.317 0.000 1.133 547 L HN 0.633 nan 8.230 nan 0.000 0.453 548 L N 4.518 125.878 121.223 0.227 0.000 2.609 548 L HA 0.541 4.909 4.340 0.047 0.000 0.230 548 L C 0.880 177.948 176.870 0.331 0.000 1.087 548 L CA 0.345 55.348 54.840 0.272 0.000 0.874 548 L CB -0.065 42.082 42.059 0.147 0.000 1.114 548 L HN 0.850 nan 8.230 nan 0.000 0.488 549 G N -0.312 108.686 108.800 0.329 0.000 2.320 549 G HA2 0.573 4.561 3.960 0.047 0.000 0.297 549 G HA3 0.573 4.561 3.960 0.047 0.000 0.297 549 G C -2.181 172.840 174.900 0.202 0.000 1.344 549 G CA 0.013 45.310 45.100 0.328 0.000 0.851 549 G HN 0.110 nan 8.290 nan 0.000 0.567 550 A N -1.516 121.418 122.820 0.191 0.000 2.582 550 A HA 0.624 4.972 4.320 0.047 0.000 0.297 550 A C -0.866 176.805 177.584 0.145 0.000 1.059 550 A CA -0.183 51.942 52.037 0.146 0.000 0.705 550 A CB 0.896 19.953 19.000 0.095 0.000 1.279 550 A HN 1.789 nan 8.150 nan 0.000 0.404 551 C N 2.311 121.710 119.300 0.165 0.000 2.255 551 C HA 0.651 5.139 4.460 0.047 0.000 0.326 551 C C 1.586 176.614 174.990 0.063 0.000 1.258 551 C CA 0.416 59.518 59.018 0.140 0.000 1.676 551 C CB -0.151 27.735 27.740 0.243 0.000 2.314 551 C HN 1.004 nan 8.230 nan 0.000 0.509 552 T N -0.926 113.652 114.554 0.040 0.000 3.058 552 T HA 0.157 4.535 4.350 0.047 0.000 0.278 552 T C 0.094 174.786 174.700 -0.013 0.000 0.974 552 T CA 0.061 62.164 62.100 0.005 0.000 0.893 552 T CB 0.113 68.993 68.868 0.020 0.000 1.138 552 T HN 0.597 nan 8.240 nan 0.000 0.529 553 Q N 2.087 121.885 119.800 -0.004 0.000 2.316 553 Q HA 0.327 4.695 4.340 0.047 0.000 0.264 553 Q C -0.698 175.292 176.000 -0.018 0.000 0.987 553 Q CA -0.247 55.548 55.803 -0.012 0.000 0.852 553 Q CB 1.398 30.136 28.738 0.001 0.000 1.287 553 Q HN 0.362 nan 8.270 nan 0.000 0.448 554 D N 1.705 122.089 120.400 -0.027 0.000 2.802 554 D HA -0.162 4.506 4.640 0.047 0.000 0.229 554 D C 0.227 176.507 176.300 -0.034 0.000 1.203 554 D CA 1.672 55.656 54.000 -0.026 0.000 0.712 554 D CB -0.929 39.862 40.800 -0.014 0.000 0.973 554 D HN 0.846 nan 8.370 nan 0.000 0.407 555 G N -0.204 108.559 108.800 -0.062 0.000 2.316 555 G HA2 0.425 4.413 3.960 0.047 0.000 0.296 555 G HA3 0.425 4.413 3.960 0.047 0.000 0.296 555 G C -3.022 171.768 174.900 -0.184 0.000 1.399 555 G CA -0.924 44.117 45.100 -0.098 0.000 0.833 555 G HN 0.045 nan 8.290 nan 0.000 0.565 556 P HA 0.312 nan 4.420 nan 0.000 0.268 556 P C -0.130 176.821 177.300 -0.581 0.000 1.204 556 P CA -0.319 62.544 63.100 -0.394 0.000 0.768 556 P CB 1.328 32.772 31.700 -0.426 0.000 0.842 557 L N 5.030 126.059 121.223 -0.323 0.000 2.534 557 L HA 0.092 4.460 4.340 0.047 0.000 0.271 557 L C -0.896 175.855 176.870 -0.199 0.000 1.178 557 L CA 0.310 55.022 54.840 -0.213 0.000 0.907 557 L CB -0.956 41.061 42.059 -0.071 0.000 1.164 557 L HN 0.191 nan 8.230 nan 0.000 0.482 558 Y N 4.418 124.731 120.300 0.022 0.000 2.328 558 Y HA 0.489 5.066 4.550 0.046 0.000 0.336 558 Y C -0.154 175.759 175.900 0.022 0.000 0.960 558 Y CA -1.101 57.012 58.100 0.021 0.000 1.134 558 Y CB 1.833 40.306 38.460 0.021 0.000 1.166 558 Y HN 0.253 nan 8.280 nan 0.000 0.464 559 V N 6.171 126.199 119.914 0.191 0.000 2.257 559 V HA 0.311 4.459 4.120 0.047 0.000 0.269 559 V C 0.074 176.220 176.094 0.086 0.000 1.040 559 V CA -0.760 61.601 62.300 0.102 0.000 0.813 559 V CB 0.061 31.921 31.823 0.062 0.000 1.065 559 V HN 0.583 nan 8.190 nan 0.000 0.457 560 I N 5.977 126.598 120.570 0.086 0.000 2.452 560 I HA 0.360 4.558 4.170 0.047 0.000 0.287 560 I C 0.326 176.486 176.117 0.071 0.000 1.079 560 I CA 0.177 61.517 61.300 0.067 0.000 1.387 560 I CB 0.769 38.811 38.000 0.070 0.000 1.404 560 I HN 0.505 nan 8.210 nan 0.000 0.522 561 V N 1.964 121.920 119.914 0.070 0.000 3.119 561 V HA 0.544 4.692 4.120 0.047 0.000 0.311 561 V C -0.264 175.888 176.094 0.097 0.000 1.259 561 V CA -1.059 61.289 62.300 0.080 0.000 1.067 561 V CB 1.576 33.446 31.823 0.078 0.000 1.123 561 V HN 0.686 nan 8.190 nan 0.000 0.463 562 E N -0.092 120.170 120.200 0.102 0.000 2.404 562 E HA 0.229 4.607 4.350 0.047 0.000 0.261 562 E C -1.589 175.103 176.600 0.154 0.000 1.074 562 E CA -0.212 56.256 56.400 0.114 0.000 0.917 562 E CB 0.600 30.353 29.700 0.087 0.000 0.965 562 E HN 0.688 nan 8.360 nan 0.000 0.433 563 Y N 1.643 121.949 120.300 0.011 0.000 2.330 563 Y HA 0.504 5.082 4.550 0.046 0.000 0.336 563 Y C -0.879 175.016 175.900 -0.008 0.000 1.036 563 Y CA -1.222 56.877 58.100 -0.000 0.000 1.125 563 Y CB 1.385 39.843 38.460 -0.004 0.000 1.194 563 Y HN 0.415 nan 8.280 nan 0.000 0.469 564 A N 4.092 126.568 122.820 -0.574 0.000 2.536 564 A HA 0.385 4.733 4.320 0.047 0.000 0.329 564 A C 0.647 177.755 177.584 -0.793 0.000 1.321 564 A CA -0.033 51.674 52.037 -0.550 0.000 0.804 564 A CB -0.385 18.456 19.000 -0.265 0.000 1.126 564 A HN 0.922 nan 8.150 nan 0.000 0.480 565 S N 1.429 116.534 115.700 -0.992 0.000 2.537 565 S HA -0.107 4.391 4.470 0.047 0.000 0.240 565 S C 1.307 175.759 174.600 -0.246 0.000 0.981 565 S CA 1.004 58.840 58.200 -0.607 0.000 0.948 565 S CB -0.079 62.953 63.200 -0.279 0.000 0.759 565 S HN 0.570 nan 8.310 nan 0.000 0.531 566 K N 1.028 121.278 120.400 -0.251 0.000 2.284 566 K HA 0.341 4.689 4.320 0.047 0.000 0.198 566 K C 1.444 177.988 176.600 -0.095 0.000 1.048 566 K CA 0.746 56.940 56.287 -0.156 0.000 0.987 566 K CB -0.401 31.916 32.500 -0.305 0.000 0.800 566 K HN 0.549 nan 8.250 nan 0.000 0.486 567 G N 2.117 110.836 108.800 -0.134 0.000 2.582 567 G HA2 -0.259 3.729 3.960 0.047 0.000 0.222 567 G HA3 -0.259 3.729 3.960 0.047 0.000 0.222 567 G C -0.543 174.315 174.900 -0.069 0.000 1.311 567 G CA -0.326 44.731 45.100 -0.072 0.000 0.915 567 G HN 0.411 nan 8.290 nan 0.000 0.528 568 N N -0.747 117.934 118.700 -0.031 0.000 2.288 568 N HA 0.425 5.193 4.740 0.047 0.000 0.237 568 N C 1.387 176.907 175.510 0.018 0.000 1.311 568 N CA 0.221 53.254 53.050 -0.028 0.000 0.909 568 N CB 0.550 39.022 38.487 -0.026 0.000 1.167 568 N HN 1.024 nan 8.380 nan 0.000 0.476 569 L N -0.408 120.826 121.223 0.019 0.000 2.109 569 L HA 0.121 4.489 4.340 0.047 0.000 0.207 569 L C 2.451 179.390 176.870 0.114 0.000 1.086 569 L CA 1.459 56.349 54.840 0.084 0.000 0.760 569 L CB -0.719 41.365 42.059 0.041 0.000 0.910 569 L HN 0.764 nan 8.230 nan 0.000 0.437 570 R N -0.383 120.159 120.500 0.069 0.000 2.081 570 R HA -0.149 4.219 4.340 0.047 0.000 0.235 570 R C 2.018 178.357 176.300 0.064 0.000 1.131 570 R CA 1.833 57.974 56.100 0.069 0.000 0.960 570 R CB -0.131 30.207 30.300 0.064 0.000 0.856 570 R HN 0.499 nan 8.270 nan 0.000 0.436 571 E N -0.972 119.268 120.200 0.067 0.000 2.285 571 E HA -0.183 4.195 4.350 0.047 0.000 0.194 571 E C 1.411 178.060 176.600 0.082 0.000 0.997 571 E CA 0.613 57.049 56.400 0.059 0.000 0.845 571 E CB -0.039 29.690 29.700 0.049 0.000 0.782 571 E HN 0.394 nan 8.360 nan 0.000 0.491 572 Y N 1.326 121.616 120.300 -0.016 0.000 2.263 572 Y HA -0.108 4.470 4.550 0.047 0.000 0.292 572 Y C 1.731 177.622 175.900 -0.015 0.000 1.130 572 Y CA 1.178 59.267 58.100 -0.019 0.000 1.179 572 Y CB -0.043 38.401 38.460 -0.028 0.000 0.998 572 Y HN -0.072 nan 8.280 nan 0.000 0.532 573 L N -0.211 120.924 121.223 -0.147 0.000 2.131 573 L HA -0.150 4.218 4.340 0.047 0.000 0.206 573 L C 1.940 178.716 176.870 -0.156 0.000 1.087 573 L CA 1.008 55.716 54.840 -0.221 0.000 0.767 573 L CB -0.573 41.436 42.059 -0.083 0.000 0.917 573 L HN 0.158 nan 8.230 nan 0.000 0.441 574 Q N 0.233 119.987 119.800 -0.077 0.000 2.547 574 Q HA 0.114 4.482 4.340 0.047 0.000 0.217 574 Q C 0.328 176.290 176.000 -0.063 0.000 0.978 574 Q CA 0.127 55.901 55.803 -0.049 0.000 0.962 574 Q CB -0.019 28.714 28.738 -0.009 0.000 0.990 574 Q HN 0.476 nan 8.270 nan 0.000 0.538 596 S N -0.208 115.502 115.700 0.016 0.000 2.598 596 S HA 0.354 4.852 4.470 0.047 0.000 0.267 596 S C 0.783 175.402 174.600 0.032 0.000 1.189 596 S CA 0.010 58.222 58.200 0.019 0.000 1.010 596 S CB 1.317 64.530 63.200 0.022 0.000 1.084 596 S HN 0.564 nan 8.310 nan 0.000 0.541 597 S N -0.018 115.704 115.700 0.036 0.000 2.524 597 S HA 0.132 4.630 4.470 0.047 0.000 0.216 597 S C 1.570 176.217 174.600 0.078 0.000 0.987 597 S CA 0.219 58.454 58.200 0.058 0.000 0.909 597 S CB -0.206 63.014 63.200 0.035 0.000 0.781 597 S HN 0.709 nan 8.310 nan 0.000 0.521 598 K N 3.010 123.446 120.400 0.060 0.000 2.031 598 K HA -0.105 4.243 4.320 0.047 0.000 0.205 598 K C 1.273 177.924 176.600 0.085 0.000 1.049 598 K CA 2.094 58.419 56.287 0.064 0.000 0.939 598 K CB -0.614 31.913 32.500 0.045 0.000 0.717 598 K HN 0.366 nan 8.250 nan 0.000 0.438 599 D N 0.464 120.912 120.400 0.080 0.000 2.144 599 D HA -0.192 4.476 4.640 0.047 0.000 0.199 599 D C 1.938 178.294 176.300 0.094 0.000 0.984 599 D CA 1.264 55.318 54.000 0.090 0.000 0.834 599 D CB -0.500 40.354 40.800 0.090 0.000 0.955 599 D HN 0.269 nan 8.370 nan 0.000 0.465 600 L N 0.280 121.558 121.223 0.091 0.000 2.042 600 L HA -0.145 4.223 4.340 0.047 0.000 0.210 600 L C 2.404 179.326 176.870 0.087 0.000 1.076 600 L CA 0.898 55.775 54.840 0.061 0.000 0.749 600 L CB -0.349 41.788 42.059 0.131 0.000 0.893 600 L HN 0.071 nan 8.230 nan 0.000 0.432 601 V N -1.822 118.207 119.914 0.192 0.000 2.719 601 V HA -0.165 3.983 4.120 0.047 0.000 0.252 601 V C 2.531 178.741 176.094 0.193 0.000 1.065 601 V CA 1.549 63.986 62.300 0.229 0.000 1.086 601 V CB 0.181 32.123 31.823 0.198 0.000 0.700 601 V HN 0.381 nan 8.190 nan 0.000 0.467 602 S N -0.898 114.900 115.700 0.164 0.000 2.387 602 S HA -0.184 4.314 4.470 0.047 0.000 0.226 602 S C 2.105 176.826 174.600 0.201 0.000 1.026 602 S CA 1.732 60.055 58.200 0.205 0.000 0.972 602 S CB -0.405 62.888 63.200 0.155 0.000 0.814 602 S HN 0.676 nan 8.310 nan 0.000 0.477 603 C N 1.734 121.107 119.300 0.121 0.000 2.413 603 C HA 0.019 4.507 4.460 0.047 0.000 0.277 603 C C 3.085 178.134 174.990 0.099 0.000 1.228 603 C CA 0.715 59.778 59.018 0.075 0.000 1.731 603 C CB -1.690 26.067 27.740 0.028 0.000 2.042 603 C HN 0.724 nan 8.230 nan 0.000 0.468 604 A N -0.414 122.471 122.820 0.107 0.000 1.917 604 A HA -0.274 4.074 4.320 0.047 0.000 0.219 604 A C 2.029 179.818 177.584 0.342 0.000 1.182 604 A CA 2.214 54.372 52.037 0.201 0.000 0.633 604 A CB -1.051 18.047 19.000 0.164 0.000 0.819 604 A HN 0.702 nan 8.150 nan 0.000 0.448 605 Y N 0.687 121.090 120.300 0.172 0.000 2.145 605 Y HA -0.225 4.352 4.550 0.046 0.000 0.286 605 Y C 2.463 178.430 175.900 0.112 0.000 1.145 605 Y CA 2.129 60.315 58.100 0.143 0.000 1.148 605 Y CB -0.681 37.842 38.460 0.106 0.000 0.981 605 Y HN 0.476 nan 8.280 nan 0.000 0.507 606 Q N -0.702 119.010 119.800 -0.147 0.000 2.084 606 Q HA -0.152 4.216 4.340 0.047 0.000 0.202 606 Q C 2.293 178.207 176.000 -0.143 0.000 0.978 606 Q CA 2.068 57.728 55.803 -0.238 0.000 0.844 606 Q CB -0.365 28.329 28.738 -0.074 0.000 0.898 606 Q HN 0.420 nan 8.270 nan 0.000 0.426 607 V N 0.790 120.697 119.914 -0.013 0.000 2.548 607 V HA -0.197 3.951 4.120 0.047 0.000 0.249 607 V C 2.172 178.246 176.094 -0.033 0.000 1.055 607 V CA 1.586 63.901 62.300 0.026 0.000 1.065 607 V CB -0.806 31.119 31.823 0.169 0.000 0.681 607 V HN 0.342 nan 8.190 nan 0.000 0.462 608 A N 0.241 123.056 122.820 -0.010 0.000 1.897 608 A HA -0.165 4.183 4.320 0.047 0.000 0.215 608 A C 2.412 179.878 177.584 -0.197 0.000 1.181 608 A CA 1.579 53.513 52.037 -0.172 0.000 0.620 608 A CB -0.502 18.497 19.000 -0.002 0.000 0.821 608 A HN 0.434 nan 8.150 nan 0.000 0.443 609 R N -0.413 119.952 120.500 -0.224 0.000 2.120 609 R HA -0.116 4.252 4.340 0.047 0.000 0.234 609 R C 2.133 178.305 176.300 -0.214 0.000 1.123 609 R CA 1.527 57.509 56.100 -0.197 0.000 0.975 609 R CB -0.546 29.540 30.300 -0.357 0.000 0.866 609 R HN 0.472 nan 8.270 nan 0.000 0.446 610 G N 0.461 109.071 108.800 -0.317 0.000 2.394 610 G HA2 -0.197 3.791 3.960 0.047 0.000 0.215 610 G HA3 -0.197 3.791 3.960 0.047 0.000 0.215 610 G C 1.370 176.037 174.900 -0.388 0.000 1.165 610 G CA 0.306 45.090 45.100 -0.527 0.000 0.784 610 G HN 0.142 nan 8.290 nan 0.000 0.535 611 M N 0.669 120.025 119.600 -0.406 0.000 2.213 611 M HA -0.001 4.507 4.480 0.047 0.000 0.263 611 M C 2.197 178.148 176.300 -0.583 0.000 1.062 611 M CA 0.856 55.788 55.300 -0.613 0.000 1.105 611 M CB -0.874 31.048 32.600 -1.130 0.000 1.385 611 M HN 0.431 nan 8.290 nan 0.000 0.417 612 E N -0.692 119.289 120.200 -0.366 0.000 2.204 612 E HA -0.244 4.134 4.350 0.047 0.000 0.195 612 E C 1.894 178.463 176.600 -0.051 0.000 0.990 612 E CA 1.017 57.338 56.400 -0.133 0.000 0.821 612 E CB -0.041 29.654 29.700 -0.009 0.000 0.750 612 E HN 0.470 nan 8.360 nan 0.000 0.477 613 Y N 0.627 120.800 120.300 -0.211 0.000 2.220 613 Y HA -0.134 4.442 4.550 0.043 0.000 0.291 613 Y C 1.821 177.646 175.900 -0.126 0.000 1.129 613 Y CA 1.090 59.110 58.100 -0.133 0.000 1.161 613 Y CB -0.303 38.056 38.460 -0.168 0.000 0.997 613 Y HN 0.022 nan 8.280 nan 0.000 0.522 614 L N 0.225 121.302 121.223 -0.243 0.000 2.046 614 L HA -0.141 4.227 4.340 0.047 0.000 0.208 614 L C 2.762 179.518 176.870 -0.191 0.000 1.077 614 L CA 1.779 56.471 54.840 -0.246 0.000 0.747 614 L CB -1.489 40.522 42.059 -0.079 0.000 0.896 614 L HN 0.260 nan 8.230 nan 0.000 0.432 615 A N -0.124 122.574 122.820 -0.203 0.000 1.859 615 A HA -0.304 4.044 4.320 0.047 0.000 0.217 615 A C 2.532 179.903 177.584 -0.356 0.000 1.198 615 A CA 2.689 54.509 52.037 -0.360 0.000 0.629 615 A CB -1.207 17.640 19.000 -0.255 0.000 0.830 615 A HN 0.538 nan 8.150 nan 0.000 0.446 616 S N -0.779 114.787 115.700 -0.223 0.000 2.419 616 S HA -0.107 4.391 4.470 0.047 0.000 0.233 616 S C 1.569 176.046 174.600 -0.204 0.000 1.016 616 S CA 1.359 59.461 58.200 -0.162 0.000 0.974 616 S CB -0.216 62.941 63.200 -0.071 0.000 0.786 616 S HN 0.429 nan 8.310 nan 0.000 0.492 617 K N 0.964 121.190 120.400 -0.289 0.000 2.525 617 K HA 0.137 4.485 4.320 0.047 0.000 0.192 617 K C 0.120 176.573 176.600 -0.245 0.000 1.029 617 K CA 0.146 56.238 56.287 -0.326 0.000 1.029 617 K CB -0.110 32.107 32.500 -0.472 0.000 0.814 617 K HN 0.314 nan 8.250 nan 0.000 0.503 618 K N -1.030 119.296 120.400 -0.123 0.000 3.281 618 K HA -0.165 4.183 4.320 0.047 0.000 0.295 618 K C -0.373 176.271 176.600 0.074 0.000 1.233 618 K CA 0.452 56.756 56.287 0.027 0.000 0.866 618 K CB -2.830 29.571 32.500 -0.166 0.000 1.265 618 K HN 0.179 nan 8.250 nan 0.000 0.482 619 C N 1.023 120.366 119.300 0.073 0.000 2.341 619 C HA 0.627 5.115 4.460 0.047 0.000 0.338 619 C C 1.016 176.080 174.990 0.124 0.000 1.257 619 C CA -0.785 58.250 59.018 0.029 0.000 1.883 619 C CB 0.452 28.166 27.740 -0.044 0.000 2.334 619 C HN 0.244 nan 8.230 nan 0.000 0.524 620 I N 3.959 124.550 120.570 0.036 0.000 2.354 620 I HA 0.170 4.368 4.170 0.047 0.000 0.286 620 I C 0.205 176.372 176.117 0.085 0.000 1.007 620 I CA -0.188 61.164 61.300 0.086 0.000 1.167 620 I CB 0.547 38.560 38.000 0.021 0.000 1.320 620 I HN 0.670 nan 8.210 nan 0.000 0.458 621 H N 7.555 126.675 119.070 0.085 0.000 2.998 621 H HA 0.209 4.792 4.556 0.045 0.000 0.241 621 H C 1.150 176.522 175.328 0.073 0.000 1.852 621 H CA 0.104 56.175 56.048 0.038 0.000 1.419 621 H CB 0.243 30.006 29.762 0.002 0.000 1.793 621 H HN 0.560 nan 8.280 nan 0.000 0.553 622 R N 0.700 121.278 120.500 0.130 0.000 2.244 622 R HA -0.183 4.185 4.340 0.047 0.000 0.252 622 R C -0.009 176.449 176.300 0.263 0.000 1.177 622 R CA 1.468 57.670 56.100 0.169 0.000 1.004 622 R CB 0.118 30.309 30.300 -0.182 0.000 0.873 622 R HN 0.376 nan 8.270 nan 0.000 0.469 623 D N 0.273 120.833 120.400 0.266 0.000 2.438 623 D HA 0.194 4.862 4.640 0.047 0.000 0.257 623 D C -1.659 174.743 176.300 0.170 0.000 1.148 623 D CA -0.519 53.601 54.000 0.199 0.000 0.902 623 D CB 0.726 41.581 40.800 0.092 0.000 1.062 623 D HN -0.164 nan 8.370 nan 0.000 0.518 624 L N 3.161 124.438 121.223 0.090 0.000 2.313 624 L HA 0.937 5.305 4.340 0.047 0.000 0.283 624 L C -1.093 175.731 176.870 -0.078 0.000 1.013 624 L CA -0.260 54.540 54.840 -0.067 0.000 0.816 624 L CB 1.163 43.264 42.059 0.070 0.000 1.236 624 L HN 0.471 nan 8.230 nan 0.000 0.419 625 A N 3.429 126.140 122.820 -0.181 0.000 2.540 625 A HA 0.689 5.037 4.320 0.047 0.000 0.291 625 A C 0.387 177.912 177.584 -0.099 0.000 1.083 625 A CA -0.092 51.823 52.037 -0.203 0.000 0.650 625 A CB 0.181 18.696 19.000 -0.809 0.000 1.292 625 A HN 1.126 nan 8.150 nan 0.000 0.435 626 A N -0.032 122.791 122.820 0.006 0.000 2.024 626 A HA -0.117 4.231 4.320 0.047 0.000 0.220 626 A C 1.900 179.463 177.584 -0.035 0.000 1.164 626 A CA 2.072 54.120 52.037 0.019 0.000 0.643 626 A CB -0.614 18.441 19.000 0.093 0.000 0.806 626 A HN 1.005 nan 8.150 nan 0.000 0.451 627 R N -1.011 119.432 120.500 -0.096 0.000 2.153 627 R HA 0.082 4.450 4.340 0.047 0.000 0.218 627 R C 0.546 176.779 176.300 -0.112 0.000 1.072 627 R CA 1.230 57.270 56.100 -0.100 0.000 0.990 627 R CB -0.340 29.878 30.300 -0.136 0.000 0.889 627 R HN 0.304 nan 8.270 nan 0.000 0.452 628 N N 1.011 119.623 118.700 -0.147 0.000 2.276 628 N HA 0.100 4.868 4.740 0.047 0.000 0.212 628 N C -0.974 174.442 175.510 -0.156 0.000 1.127 628 N CA 0.184 53.144 53.050 -0.150 0.000 0.834 628 N CB 1.425 39.807 38.487 -0.175 0.000 1.014 628 N HN -0.004 nan 8.380 nan 0.000 0.491 629 V N 2.373 122.219 119.914 -0.113 0.000 2.357 629 V HA 0.341 4.489 4.120 0.047 0.000 0.281 629 V C 0.299 176.347 176.094 -0.077 0.000 1.015 629 V CA -0.646 61.598 62.300 -0.094 0.000 0.827 629 V CB 1.756 33.537 31.823 -0.071 0.000 1.018 629 V HN 0.028 nan 8.190 nan 0.000 0.432 630 L N 4.213 125.387 121.223 -0.080 0.000 2.468 630 L HA 0.646 5.014 4.340 0.047 0.000 0.254 630 L C -0.312 176.474 176.870 -0.139 0.000 1.171 630 L CA -0.689 54.091 54.840 -0.099 0.000 0.809 630 L CB 1.449 43.454 42.059 -0.090 0.000 1.155 630 L HN 0.293 nan 8.230 nan 0.000 0.473 631 V N -0.545 119.245 119.914 -0.206 0.000 2.540 631 V HA 0.338 4.486 4.120 0.047 0.000 0.302 631 V C 0.277 176.203 176.094 -0.280 0.000 1.035 631 V CA -0.689 61.433 62.300 -0.296 0.000 0.873 631 V CB 1.909 33.395 31.823 -0.561 0.000 0.992 631 V HN 0.942 nan 8.190 nan 0.000 0.428 632 T N 0.233 114.649 114.554 -0.230 0.000 2.824 632 T HA 0.285 4.663 4.350 0.047 0.000 0.277 632 T C 1.025 175.609 174.700 -0.192 0.000 0.975 632 T CA 0.006 61.983 62.100 -0.206 0.000 0.966 632 T CB 1.290 70.080 68.868 -0.129 0.000 1.054 632 T HN 0.652 nan 8.240 nan 0.000 0.533 633 E N 0.211 120.319 120.200 -0.154 0.000 2.171 633 E HA -0.165 4.213 4.350 0.047 0.000 0.197 633 E C 0.975 177.536 176.600 -0.065 0.000 0.997 633 E CA 1.549 57.892 56.400 -0.094 0.000 0.810 633 E CB -0.436 29.238 29.700 -0.044 0.000 0.738 633 E HN 0.678 nan 8.360 nan 0.000 0.467 634 D N 0.461 120.822 120.400 -0.064 0.000 2.370 634 D HA 0.033 4.701 4.640 0.047 0.000 0.230 634 D C -0.317 175.951 176.300 -0.054 0.000 1.143 634 D CA 0.007 53.982 54.000 -0.041 0.000 0.834 634 D CB -0.154 40.630 40.800 -0.027 0.000 0.944 634 D HN 0.169 nan 8.370 nan 0.000 0.504 635 N N 0.368 119.006 118.700 -0.103 0.000 2.740 635 N HA -0.149 4.619 4.740 0.047 0.000 0.248 635 N C -0.563 174.882 175.510 -0.108 0.000 1.062 635 N CA 0.337 53.303 53.050 -0.139 0.000 0.704 635 N CB -1.314 37.145 38.487 -0.046 0.000 0.968 635 N HN 0.123 nan 8.380 nan 0.000 0.547 636 V N 1.070 120.918 119.914 -0.111 0.000 2.532 636 V HA 0.376 4.524 4.120 0.047 0.000 0.295 636 V C 0.867 176.905 176.094 -0.093 0.000 1.041 636 V CA -0.635 61.620 62.300 -0.075 0.000 0.926 636 V CB 1.821 33.613 31.823 -0.052 0.000 0.992 636 V HN 0.092 nan 8.190 nan 0.000 0.457 637 M N 5.111 124.673 119.600 -0.064 0.000 2.146 637 M HA 0.416 4.924 4.480 0.047 0.000 0.352 637 M C -0.299 175.977 176.300 -0.041 0.000 1.343 637 M CA -0.137 55.126 55.300 -0.062 0.000 1.115 637 M CB 0.396 32.971 32.600 -0.041 0.000 1.657 637 M HN 0.457 nan 8.290 nan 0.000 0.471 638 K N 4.812 125.185 120.400 -0.045 0.000 2.463 638 K HA 0.587 4.935 4.320 0.047 0.000 0.255 638 K C -0.612 175.982 176.600 -0.010 0.000 0.942 638 K CA -0.479 55.804 56.287 -0.006 0.000 0.814 638 K CB 2.169 34.668 32.500 -0.003 0.000 1.122 638 K HN 0.662 nan 8.250 nan 0.000 0.425 639 I N 2.147 122.728 120.570 0.018 0.000 2.428 639 I HA 0.309 4.507 4.170 0.047 0.000 0.289 639 I C 0.577 176.696 176.117 0.003 0.000 1.019 639 I CA -0.133 61.140 61.300 -0.045 0.000 1.351 639 I CB 1.379 39.336 38.000 -0.071 0.000 1.412 639 I HN 0.658 nan 8.210 nan 0.000 0.513 640 A N 3.637 126.363 122.820 -0.156 0.000 2.686 640 A HA 0.556 4.904 4.320 0.047 0.000 0.263 640 A C -0.897 176.455 177.584 -0.386 0.000 1.264 640 A CA -0.491 51.452 52.037 -0.157 0.000 0.799 640 A CB 0.665 19.659 19.000 -0.010 0.000 1.363 640 A HN 0.721 nan 8.150 nan 0.000 0.507 641 D N -0.986 119.309 120.400 -0.175 0.000 3.082 641 D HA -0.142 4.526 4.640 0.047 0.000 0.234 641 D C -0.678 175.414 176.300 -0.347 0.000 1.159 641 D CA 0.918 54.837 54.000 -0.136 0.000 0.875 641 D CB -1.089 39.670 40.800 -0.067 0.000 0.946 641 D HN 0.415 nan 8.370 nan 0.000 0.411 642 F N -0.290 119.598 119.950 -0.103 0.000 2.660 642 F HA 0.279 4.834 4.527 0.047 0.000 0.297 642 F C 2.250 177.934 175.800 -0.193 0.000 1.132 642 F CA 0.027 57.877 58.000 -0.250 0.000 1.372 642 F CB 0.583 39.467 39.000 -0.193 0.000 1.003 642 F HN 0.302 nan 8.300 nan 0.000 0.524 643 G N 0.134 108.933 108.800 -0.003 0.000 2.422 643 G HA2 -0.144 3.844 3.960 0.047 0.000 0.218 643 G HA3 -0.144 3.844 3.960 0.047 0.000 0.218 643 G C 1.423 176.271 174.900 -0.087 0.000 1.140 643 G CA 0.572 45.668 45.100 -0.006 0.000 0.775 643 G HN 0.399 nan 8.290 nan 0.000 0.545 644 L N 0.606 121.752 121.223 -0.127 0.000 2.640 644 L HA 0.398 4.766 4.340 0.047 0.000 0.230 644 L C 1.519 178.254 176.870 -0.225 0.000 1.123 644 L CA -0.490 54.251 54.840 -0.164 0.000 0.900 644 L CB 0.181 42.161 42.059 -0.131 0.000 1.146 644 L HN 0.167 nan 8.230 nan 0.000 0.484 645 A N 1.147 123.827 122.820 -0.234 0.000 2.511 645 A HA 0.405 4.753 4.320 0.047 0.000 0.242 645 A C 0.041 177.465 177.584 -0.266 0.000 1.069 645 A CA 0.208 52.105 52.037 -0.233 0.000 0.763 645 A CB 0.160 19.085 19.000 -0.125 0.000 1.001 645 A HN 0.181 nan 8.150 nan 0.000 0.498 646 R N 1.436 121.740 120.500 -0.327 0.000 2.628 646 R HA 0.324 4.692 4.340 0.047 0.000 0.288 646 R C -1.462 174.643 176.300 -0.325 0.000 0.980 646 R CA -0.721 55.095 56.100 -0.473 0.000 0.891 646 R CB 1.774 31.466 30.300 -1.012 0.000 1.188 646 R HN 0.918 nan 8.270 nan 0.000 0.450 647 D N 2.345 122.589 120.400 -0.260 0.000 2.264 647 D HA 0.286 4.954 4.640 0.047 0.000 0.250 647 D C 0.200 176.451 176.300 -0.083 0.000 1.113 647 D CA -0.472 53.446 54.000 -0.137 0.000 0.871 647 D CB 0.659 41.404 40.800 -0.093 0.000 1.167 647 D HN 0.560 nan 8.370 nan 0.000 0.447 648 I N 0.687 121.252 120.570 -0.009 0.000 2.956 648 I HA 0.301 4.499 4.170 0.047 0.000 0.311 648 I C 0.450 176.657 176.117 0.150 0.000 1.436 648 I CA -0.723 60.614 61.300 0.062 0.000 0.872 648 I CB 0.620 38.647 38.000 0.046 0.000 2.099 648 I HN 0.486 nan 8.210 nan 0.000 0.624 649 H N 0.801 119.904 119.070 0.054 0.000 2.363 649 H HA -0.125 4.442 4.556 0.017 0.000 0.301 649 H C 1.848 177.228 175.328 0.086 0.000 1.074 649 H CA 1.532 57.619 56.048 0.065 0.000 1.354 649 H CB 0.387 30.178 29.762 0.048 0.000 1.397 649 H HN 0.651 nan 8.280 nan 0.000 0.516 650 H N 0.036 119.180 119.070 0.124 0.000 2.451 650 H HA 0.098 4.687 4.556 0.055 0.000 0.294 650 H C 0.581 175.947 175.328 0.064 0.000 1.028 650 H CA 0.394 56.468 56.048 0.043 0.000 1.349 650 H CB 0.123 29.881 29.762 -0.006 0.000 1.444 650 H HN 0.289 nan 8.280 nan 0.000 0.538 651 I N 1.508 122.240 120.570 0.271 0.000 2.440 651 I HA 0.015 4.213 4.170 0.047 0.000 0.294 651 I C 0.736 176.945 176.117 0.153 0.000 0.995 651 I CA -0.387 61.026 61.300 0.188 0.000 1.306 651 I CB 0.995 39.030 38.000 0.058 0.000 1.407 651 I HN 0.048 nan 8.210 nan 0.000 0.501 652 D N 5.399 125.918 120.400 0.199 0.000 2.194 652 D HA -0.085 4.583 4.640 0.047 0.000 0.204 652 D C -0.551 175.910 176.300 0.269 0.000 0.964 652 D CA 1.525 55.660 54.000 0.225 0.000 0.846 652 D CB 0.097 41.037 40.800 0.234 0.000 0.962 652 D HN 0.501 nan 8.370 nan 0.000 0.490 653 Y N -1.334 119.024 120.300 0.098 0.000 2.462 653 Y HA 0.470 5.046 4.550 0.044 0.000 0.346 653 Y C -1.221 174.776 175.900 0.162 0.000 0.976 653 Y CA -2.101 56.066 58.100 0.112 0.000 1.044 653 Y CB 0.237 38.744 38.460 0.078 0.000 1.230 653 Y HN -0.165 nan 8.280 nan 0.000 0.455 654 Y N 5.019 125.309 120.300 -0.016 0.000 2.327 654 Y HA 0.376 4.954 4.550 0.047 0.000 0.336 654 Y C 0.129 176.019 175.900 -0.017 0.000 1.035 654 Y CA -1.067 56.974 58.100 -0.098 0.000 1.165 654 Y CB 0.941 39.370 38.460 -0.051 0.000 1.181 654 Y HN 0.793 nan 8.280 nan 0.000 0.494 655 K N 5.377 125.352 120.400 -0.707 0.000 2.436 655 K HA 0.133 4.481 4.320 0.047 0.000 0.275 655 K C -1.048 175.123 176.600 -0.715 0.000 0.999 655 K CA -0.507 55.467 56.287 -0.521 0.000 0.980 655 K CB 0.887 33.147 32.500 -0.400 0.000 0.919 655 K HN 0.612 nan 8.250 nan 0.000 0.484 656 K N 1.990 122.242 120.400 -0.247 0.000 2.270 656 K HA 0.129 4.477 4.320 0.047 0.000 0.255 656 K C -0.860 175.692 176.600 -0.080 0.000 0.936 656 K CA -0.618 55.599 56.287 -0.117 0.000 0.809 656 K CB 2.011 34.618 32.500 0.178 0.000 1.131 656 K HN 0.754 nan 8.250 nan 0.000 0.427 657 T N 1.605 116.119 114.554 -0.067 0.000 2.898 657 T HA 0.004 4.382 4.350 0.047 0.000 0.301 657 T C 0.086 174.774 174.700 -0.019 0.000 1.049 657 T CA 0.048 62.121 62.100 -0.045 0.000 1.095 657 T CB 0.702 69.548 68.868 -0.038 0.000 0.976 657 T HN 0.714 nan 8.240 nan 0.000 0.539 658 T N 3.473 118.013 114.554 -0.024 0.000 2.946 658 T HA 0.051 4.429 4.350 0.047 0.000 0.312 658 T C 0.801 175.489 174.700 -0.020 0.000 1.066 658 T CA 0.707 62.793 62.100 -0.024 0.000 1.138 658 T CB -0.719 68.132 68.868 -0.028 0.000 1.014 658 T HN 1.049 nan 8.240 nan 0.000 0.544 659 N N 1.625 120.310 118.700 -0.025 0.000 2.689 659 N HA -0.135 4.633 4.740 0.047 0.000 0.263 659 N C 0.225 175.737 175.510 0.002 0.000 0.987 659 N CA 0.858 53.898 53.050 -0.018 0.000 0.782 659 N CB -1.698 36.771 38.487 -0.030 0.000 0.903 659 N HN 0.868 nan 8.380 nan 0.000 0.547 660 G N 0.259 109.071 108.800 0.019 0.000 2.716 660 G HA2 0.257 4.245 3.960 0.047 0.000 0.251 660 G HA3 0.257 4.245 3.960 0.047 0.000 0.251 660 G C 0.374 175.290 174.900 0.027 0.000 1.224 660 G CA -0.646 44.469 45.100 0.024 0.000 0.891 660 G HN 0.744 nan 8.290 nan 0.000 0.561 661 R N -0.116 120.389 120.500 0.009 0.000 3.171 661 R HA 0.496 4.864 4.340 0.047 0.000 0.241 661 R C -0.919 175.394 176.300 0.022 0.000 1.421 661 R CA -0.334 55.768 56.100 0.004 0.000 1.444 661 R CB -0.090 30.186 30.300 -0.040 0.000 1.247 661 R HN 0.218 nan 8.270 nan 0.000 0.636 662 L N 2.141 123.401 121.223 0.062 0.000 2.482 662 L HA 0.428 4.796 4.340 0.047 0.000 0.263 662 L C -2.433 174.505 176.870 0.114 0.000 0.957 662 L CA -2.599 52.296 54.840 0.091 0.000 0.836 662 L CB 3.140 45.284 42.059 0.141 0.000 1.324 662 L HN 0.288 nan 8.230 nan 0.000 0.406 663 P HA -0.057 nan 4.420 nan 0.000 0.258 663 P C 0.981 178.421 177.300 0.233 0.000 1.187 663 P CA -0.131 63.093 63.100 0.205 0.000 0.767 663 P CB 0.581 32.421 31.700 0.234 0.000 0.770 664 V N 2.880 122.852 119.914 0.095 0.000 2.407 664 V HA -0.251 3.897 4.120 0.047 0.000 0.248 664 V C 1.496 177.518 176.094 -0.121 0.000 1.055 664 V CA 1.353 63.614 62.300 -0.065 0.000 1.049 664 V CB -1.084 30.584 31.823 -0.259 0.000 0.662 664 V HN 0.381 nan 8.190 nan 0.000 0.455 665 K N -1.086 119.253 120.400 -0.103 0.000 2.585 665 K HA -0.063 4.285 4.320 0.047 0.000 0.194 665 K C 1.370 177.794 176.600 -0.293 0.000 1.037 665 K CA 1.250 57.324 56.287 -0.355 0.000 0.964 665 K CB -0.176 32.030 32.500 -0.490 0.000 0.787 665 K HN 0.714 nan 8.250 nan 0.000 0.488 666 W N -0.404 120.943 121.300 0.079 0.000 2.555 666 W HA 0.252 4.939 4.660 0.045 0.000 0.324 666 W C 0.177 176.833 176.519 0.228 0.000 0.973 666 W CA -0.445 57.031 57.345 0.219 0.000 1.481 666 W CB 0.402 29.969 29.460 0.179 0.000 1.064 666 W HN -0.045 nan 8.180 nan 0.000 0.543 667 M N 0.908 120.632 119.600 0.206 0.000 2.250 667 M HA 0.380 4.888 4.480 0.047 0.000 0.344 667 M C 0.549 176.588 176.300 -0.436 0.000 1.150 667 M CA 0.002 55.289 55.300 -0.022 0.000 1.147 667 M CB 1.219 33.770 32.600 -0.082 0.000 1.498 667 M HN -0.252 nan 8.290 nan 0.000 0.461 668 A N 3.903 126.377 122.820 -0.576 0.000 2.354 668 A HA 0.414 4.762 4.320 0.047 0.000 0.269 668 A C -1.954 175.140 177.584 -0.817 0.000 1.109 668 A CA -1.529 49.857 52.037 -1.085 0.000 0.800 668 A CB -0.098 18.602 19.000 -0.500 0.000 1.045 668 A HN 0.603 nan 8.150 nan 0.000 0.489 669 P HA -0.265 nan 4.420 nan 0.000 0.218 669 P C 1.241 178.463 177.300 -0.129 0.000 1.146 669 P CA 1.948 64.852 63.100 -0.328 0.000 0.820 669 P CB 0.164 31.768 31.700 -0.160 0.000 0.778 670 E N -0.378 119.689 120.200 -0.222 0.000 2.047 670 E HA -0.135 4.243 4.350 0.047 0.000 0.191 670 E C 1.888 178.369 176.600 -0.198 0.000 0.987 670 E CA 1.412 57.727 56.400 -0.142 0.000 0.799 670 E CB -1.031 28.588 29.700 -0.135 0.000 0.752 670 E HN 0.147 nan 8.360 nan 0.000 0.449 671 A N 0.855 123.457 122.820 -0.362 0.000 2.072 671 A HA 0.073 4.421 4.320 0.047 0.000 0.216 671 A C 2.080 179.458 177.584 -0.343 0.000 1.156 671 A CA 0.390 52.134 52.037 -0.488 0.000 0.701 671 A CB -0.244 18.083 19.000 -1.120 0.000 0.816 671 A HN 0.255 nan 8.150 nan 0.000 0.458 672 L N -2.151 118.833 121.223 -0.397 0.000 2.162 672 L HA 0.188 4.556 4.340 0.047 0.000 0.205 672 L C 1.649 178.207 176.870 -0.519 0.000 1.086 672 L CA 1.886 56.434 54.840 -0.486 0.000 0.778 672 L CB -0.320 41.291 42.059 -0.747 0.000 0.928 672 L HN 0.344 nan 8.230 nan 0.000 0.446 673 F N -1.403 118.490 119.950 -0.096 0.000 2.653 673 F HA 0.169 4.724 4.527 0.046 0.000 0.288 673 F C 1.750 177.505 175.800 -0.075 0.000 1.121 673 F CA 0.095 58.050 58.000 -0.075 0.000 1.384 673 F CB -0.094 38.863 39.000 -0.073 0.000 1.115 673 F HN 0.026 nan 8.300 nan 0.000 0.599 674 D N 0.039 120.478 120.400 0.066 0.000 2.398 674 D HA 0.121 4.789 4.640 0.047 0.000 0.210 674 D C 0.342 176.637 176.300 -0.007 0.000 1.094 674 D CA 0.133 54.144 54.000 0.018 0.000 0.839 674 D CB 0.207 41.004 40.800 -0.005 0.000 0.963 674 D HN 0.124 nan 8.370 nan 0.000 0.506 675 R N 0.498 120.976 120.500 -0.037 0.000 3.531 675 R HA -0.154 4.214 4.340 0.047 0.000 0.280 675 R C -0.361 175.963 176.300 0.040 0.000 1.130 675 R CA 0.424 56.523 56.100 -0.002 0.000 0.757 675 R CB -2.324 27.990 30.300 0.023 0.000 1.218 675 R HN 0.276 nan 8.270 nan 0.000 0.454 676 I N 0.995 121.536 120.570 -0.048 0.000 2.330 676 I HA 0.272 4.470 4.170 0.047 0.000 0.289 676 I C -0.083 175.996 176.117 -0.062 0.000 1.001 676 I CA -0.682 60.638 61.300 0.034 0.000 1.193 676 I CB 0.815 38.798 38.000 -0.028 0.000 1.345 676 I HN -0.043 nan 8.210 nan 0.000 0.461 677 Y N 4.684 125.077 120.300 0.155 0.000 2.335 677 Y HA 0.547 5.123 4.550 0.044 0.000 0.338 677 Y C 0.534 176.515 175.900 0.135 0.000 0.977 677 Y CA -0.307 57.882 58.100 0.147 0.000 1.114 677 Y CB 2.075 40.654 38.460 0.199 0.000 1.182 677 Y HN 0.581 nan 8.280 nan 0.000 0.463 678 T N -2.483 112.199 114.554 0.212 0.000 2.792 678 T HA 0.200 4.578 4.350 0.047 0.000 0.303 678 T C 0.278 175.036 174.700 0.097 0.000 1.310 678 T CA -0.920 61.234 62.100 0.089 0.000 1.007 678 T CB 1.035 69.970 68.868 0.111 0.000 1.335 678 T HN 0.635 nan 8.240 nan 0.000 0.504 679 H N 0.366 119.573 119.070 0.229 0.000 2.518 679 H HA -0.074 4.512 4.556 0.051 0.000 0.292 679 H C 1.988 177.449 175.328 0.221 0.000 1.068 679 H CA 1.856 58.071 56.048 0.277 0.000 1.275 679 H CB 0.035 29.949 29.762 0.254 0.000 1.375 679 H HN 0.659 nan 8.280 nan 0.000 0.563 680 Q N 0.421 120.363 119.800 0.236 0.000 2.123 680 Q HA -0.088 4.280 4.340 0.047 0.000 0.199 680 Q C 2.534 178.646 176.000 0.187 0.000 0.966 680 Q CA 1.569 57.461 55.803 0.148 0.000 0.845 680 Q CB -0.058 28.747 28.738 0.112 0.000 0.907 680 Q HN 0.454 nan 8.270 nan 0.000 0.439 681 S N 1.250 117.070 115.700 0.198 0.000 2.383 681 S HA -0.171 4.327 4.470 0.047 0.000 0.227 681 S C 1.525 176.344 174.600 0.365 0.000 1.026 681 S CA 1.162 59.488 58.200 0.210 0.000 0.981 681 S CB -0.210 63.026 63.200 0.060 0.000 0.818 681 S HN 0.201 nan 8.310 nan 0.000 0.472 682 D N 1.494 122.145 120.400 0.417 0.000 2.178 682 D HA -0.050 4.618 4.640 0.047 0.000 0.201 682 D C 2.074 178.730 176.300 0.593 0.000 0.980 682 D CA 1.058 55.395 54.000 0.563 0.000 0.842 682 D CB -0.268 40.961 40.800 0.716 0.000 0.948 682 D HN 0.348 nan 8.370 nan 0.000 0.472 683 V N 0.998 121.080 119.914 0.280 0.000 2.343 683 V HA -0.213 3.935 4.120 0.047 0.000 0.247 683 V C 2.249 178.574 176.094 0.384 0.000 1.051 683 V CA 1.376 63.723 62.300 0.078 0.000 1.036 683 V CB -0.569 31.168 31.823 -0.143 0.000 0.654 683 V HN 0.393 nan 8.190 nan 0.000 0.451 684 W N 1.428 122.894 121.300 0.277 0.000 2.333 684 W HA -0.235 4.452 4.660 0.044 0.000 0.316 684 W C 2.582 179.389 176.519 0.481 0.000 1.215 684 W CA 2.382 59.968 57.345 0.401 0.000 1.278 684 W CB -0.690 28.945 29.460 0.292 0.000 1.154 684 W HN 0.351 nan 8.180 nan 0.000 0.486 685 S N 0.927 117.091 115.700 0.773 0.000 2.365 685 S HA -0.274 4.224 4.470 0.047 0.000 0.225 685 S C 1.592 176.546 174.600 0.590 0.000 1.039 685 S CA 1.780 60.401 58.200 0.702 0.000 1.033 685 S CB -1.295 62.273 63.200 0.615 0.000 0.887 685 S HN 0.329 nan 8.310 nan 0.000 0.447 686 F N 2.728 122.922 119.950 0.407 0.000 2.154 686 F HA -0.095 4.464 4.527 0.053 0.000 0.301 686 F C 2.234 178.167 175.800 0.223 0.000 1.087 686 F CA 1.144 59.336 58.000 0.319 0.000 1.274 686 F CB -1.034 38.191 39.000 0.374 0.000 1.009 686 F HN 0.204 nan 8.300 nan 0.000 0.485 687 G N -0.068 108.805 108.800 0.122 0.000 2.459 687 G HA2 -0.232 3.756 3.960 0.047 0.000 0.217 687 G HA3 -0.232 3.756 3.960 0.047 0.000 0.217 687 G C 1.747 176.739 174.900 0.154 0.000 1.183 687 G CA 1.349 46.319 45.100 -0.216 0.000 0.776 687 G HN 0.334 nan 8.290 nan 0.000 0.552 688 V N 1.010 121.237 119.914 0.522 0.000 2.407 688 V HA -0.151 3.997 4.120 0.047 0.000 0.248 688 V C 2.681 178.987 176.094 0.354 0.000 1.055 688 V CA 1.571 64.112 62.300 0.401 0.000 1.049 688 V CB -0.594 31.225 31.823 -0.006 0.000 0.662 688 V HN 0.352 nan 8.190 nan 0.000 0.455 689 L N 0.020 121.413 121.223 0.283 0.000 2.012 689 L HA -0.165 4.203 4.340 0.047 0.000 0.210 689 L C 2.215 179.074 176.870 -0.018 0.000 1.073 689 L CA 1.917 56.861 54.840 0.174 0.000 0.748 689 L CB -0.656 41.442 42.059 0.064 0.000 0.891 689 L HN 0.217 nan 8.230 nan 0.000 0.431 690 L N -2.118 118.986 121.223 -0.198 0.000 2.083 690 L HA -0.250 4.118 4.340 0.047 0.000 0.209 690 L C 2.412 179.268 176.870 -0.022 0.000 1.083 690 L CA 1.703 56.384 54.840 -0.265 0.000 0.752 690 L CB -0.764 41.157 42.059 -0.229 0.000 0.899 690 L HN 0.487 nan 8.230 nan 0.000 0.433 691 W N 1.295 122.616 121.300 0.035 0.000 2.363 691 W HA -0.196 4.491 4.660 0.045 0.000 0.296 691 W C 2.434 178.997 176.519 0.073 0.000 1.212 691 W CA 1.686 59.117 57.345 0.144 0.000 1.260 691 W CB 0.086 29.668 29.460 0.203 0.000 1.131 691 W HN 0.113 nan 8.180 nan 0.000 0.530 692 E N -0.133 120.258 120.200 0.318 0.000 2.072 692 E HA -0.214 4.164 4.350 0.047 0.000 0.190 692 E C 2.099 178.673 176.600 -0.043 0.000 0.982 692 E CA 1.636 58.160 56.400 0.206 0.000 0.803 692 E CB -0.475 29.399 29.700 0.290 0.000 0.755 692 E HN 0.345 nan 8.360 nan 0.000 0.453 693 I N 0.379 120.834 120.570 -0.192 0.000 2.286 693 I HA -0.224 3.974 4.170 0.047 0.000 0.248 693 I C 1.345 177.218 176.117 -0.408 0.000 1.115 693 I CA 1.024 62.106 61.300 -0.362 0.000 1.392 693 I CB -0.126 37.507 38.000 -0.613 0.000 1.065 693 I HN 0.034 nan 8.210 nan 0.000 0.418 694 F N 0.389 120.253 119.950 -0.144 0.000 2.692 694 F HA 0.047 4.602 4.527 0.046 0.000 0.303 694 F C 1.863 177.479 175.800 -0.307 0.000 1.114 694 F CA 0.383 58.260 58.000 -0.204 0.000 1.361 694 F CB -0.726 38.145 39.000 -0.216 0.000 1.063 694 F HN 0.079 nan 8.300 nan 0.000 0.550 695 T N -4.153 110.278 114.554 -0.206 0.000 3.058 695 T HA 0.272 4.650 4.350 0.047 0.000 0.278 695 T C 0.564 175.185 174.700 -0.131 0.000 0.974 695 T CA -0.094 61.836 62.100 -0.284 0.000 0.893 695 T CB -0.338 68.180 68.868 -0.584 0.000 1.138 695 T HN 0.090 nan 8.240 nan 0.000 0.529 696 L N 1.171 122.340 121.223 -0.090 0.000 3.548 696 L HA -0.127 4.242 4.340 0.047 0.000 0.443 696 L C 0.933 177.794 176.870 -0.014 0.000 1.286 696 L CA 0.366 55.173 54.840 -0.056 0.000 0.863 696 L CB -2.280 39.746 42.059 -0.056 0.000 1.734 696 L HN 0.795 nan 8.230 nan 0.000 0.873 697 G N -0.454 108.359 108.800 0.020 0.000 2.326 697 G HA2 -0.006 3.982 3.960 0.047 0.000 0.286 697 G HA3 -0.006 3.982 3.960 0.047 0.000 0.286 697 G C 0.409 175.387 174.900 0.131 0.000 1.096 697 G CA 0.150 45.301 45.100 0.085 0.000 1.003 697 G HN 1.095 nan 8.290 nan 0.000 0.503 698 G N -0.466 108.443 108.800 0.182 0.000 2.389 698 G HA2 0.617 4.605 3.960 0.047 0.000 0.317 698 G HA3 0.617 4.605 3.960 0.047 0.000 0.317 698 G C 0.284 175.425 174.900 0.403 0.000 1.137 698 G CA 0.179 45.440 45.100 0.268 0.000 0.870 698 G HN 0.801 nan 8.290 nan 0.000 0.496 699 S N 2.708 118.589 115.700 0.301 0.000 2.465 699 S HA 0.256 4.754 4.470 0.047 0.000 0.280 699 S C -1.973 172.670 174.600 0.071 0.000 1.232 699 S CA -0.531 57.802 58.200 0.223 0.000 1.066 699 S CB 0.986 64.281 63.200 0.160 0.000 0.929 699 S HN 0.383 nan 8.310 nan 0.000 0.494 700 P HA 0.008 nan 4.420 nan 0.000 0.267 700 P C -0.695 176.376 177.300 -0.381 0.000 1.201 700 P CA 0.017 62.740 63.100 -0.628 0.000 0.775 700 P CB -0.057 31.204 31.700 -0.731 0.000 0.854 701 Y N -1.182 118.662 120.300 -0.761 0.000 2.982 701 Y HA -0.185 4.393 4.550 0.046 0.000 0.192 701 Y C -1.806 173.946 175.900 -0.246 0.000 1.397 701 Y CA -0.479 57.341 58.100 -0.466 0.000 0.844 701 Y CB -2.553 35.652 38.460 -0.426 0.000 1.290 701 Y HN 0.406 nan 8.280 nan 0.000 0.408 702 P HA 0.154 nan 4.420 nan 0.000 0.265 702 P C 1.167 178.491 177.300 0.040 0.000 1.193 702 P CA 1.843 64.958 63.100 0.026 0.000 0.765 702 P CB 0.834 32.583 31.700 0.081 0.000 0.823 703 G N 1.694 110.518 108.800 0.040 0.000 2.196 703 G HA2 -0.255 3.733 3.960 0.047 0.000 0.268 703 G HA3 -0.255 3.733 3.960 0.047 0.000 0.268 703 G C 0.215 175.133 174.900 0.029 0.000 0.975 703 G CA 0.415 45.537 45.100 0.036 0.000 0.648 703 G HN 0.727 nan 8.290 nan 0.000 0.538 704 V N -1.305 118.626 119.914 0.029 0.000 2.383 704 V HA 0.746 4.894 4.120 0.047 0.000 0.275 704 V C -1.583 174.496 176.094 -0.025 0.000 1.036 704 V CA -2.608 59.702 62.300 0.017 0.000 0.889 704 V CB 1.399 33.252 31.823 0.049 0.000 0.985 704 V HN 0.045 nan 8.190 nan 0.000 0.459 705 P HA 0.185 nan 4.420 nan 0.000 0.269 705 P C 1.089 178.332 177.300 -0.095 0.000 1.209 705 P CA -0.144 62.937 63.100 -0.032 0.000 0.776 705 P CB 1.162 32.862 31.700 -0.000 0.000 0.876 706 V N 2.682 122.530 119.914 -0.110 0.000 2.332 706 V HA -0.242 3.906 4.120 0.047 0.000 0.248 706 V C 2.163 178.088 176.094 -0.281 0.000 1.055 706 V CA 2.091 64.249 62.300 -0.235 0.000 1.038 706 V CB -1.045 30.694 31.823 -0.141 0.000 0.651 706 V HN 0.699 nan 8.190 nan 0.000 0.450 707 E N 0.216 120.424 120.200 0.012 0.000 2.268 707 E HA -0.232 4.146 4.350 0.047 0.000 0.195 707 E C 1.696 178.438 176.600 0.238 0.000 0.995 707 E CA 1.248 57.816 56.400 0.280 0.000 0.836 707 E CB -0.293 29.535 29.700 0.213 0.000 0.763 707 E HN 0.718 nan 8.360 nan 0.000 0.491 708 E N 0.456 120.688 120.200 0.055 0.000 2.318 708 E HA -0.014 4.364 4.350 0.047 0.000 0.193 708 E C 2.003 178.606 176.600 0.006 0.000 0.998 708 E CA 0.038 56.469 56.400 0.052 0.000 0.859 708 E CB -0.027 29.688 29.700 0.026 0.000 0.812 708 E HN 0.093 nan 8.360 nan 0.000 0.492 709 L N 0.519 121.651 121.223 -0.153 0.000 2.201 709 L HA -0.105 4.263 4.340 0.047 0.000 0.212 709 L C 1.669 178.438 176.870 -0.168 0.000 1.105 709 L CA 1.370 56.058 54.840 -0.253 0.000 0.775 709 L CB -0.357 41.374 42.059 -0.548 0.000 0.913 709 L HN -0.052 nan 8.230 nan 0.000 0.440 710 F N 0.339 120.297 119.950 0.014 0.000 2.126 710 F HA -0.229 4.325 4.527 0.046 0.000 0.299 710 F C 2.592 178.512 175.800 0.200 0.000 1.096 710 F CA 2.062 60.153 58.000 0.151 0.000 1.255 710 F CB -0.737 38.340 39.000 0.129 0.000 0.997 710 F HN 0.138 nan 8.300 nan 0.000 0.479 711 K N 0.620 121.178 120.400 0.263 0.000 2.031 711 K HA -0.099 4.249 4.320 0.047 0.000 0.205 711 K C 2.119 178.779 176.600 0.100 0.000 1.049 711 K CA 0.976 57.342 56.287 0.133 0.000 0.939 711 K CB -0.353 32.201 32.500 0.090 0.000 0.717 711 K HN 0.216 nan 8.250 nan 0.000 0.438 712 L N 1.278 122.570 121.223 0.115 0.000 2.013 712 L HA -0.251 4.117 4.340 0.047 0.000 0.212 712 L C 2.485 179.469 176.870 0.190 0.000 1.073 712 L CA 1.348 56.282 54.840 0.158 0.000 0.753 712 L CB -0.510 41.722 42.059 0.288 0.000 0.890 712 L HN 0.272 nan 8.230 nan 0.000 0.432 713 L N -0.549 120.773 121.223 0.165 0.000 2.079 713 L HA -0.216 4.152 4.340 0.047 0.000 0.210 713 L C 2.521 179.471 176.870 0.133 0.000 1.081 713 L CA 1.062 56.009 54.840 0.178 0.000 0.752 713 L CB -0.545 41.630 42.059 0.194 0.000 0.896 713 L HN 0.215 nan 8.230 nan 0.000 0.433 714 K N 0.565 120.987 120.400 0.036 0.000 2.515 714 K HA -0.081 4.267 4.320 0.047 0.000 0.196 714 K C 0.642 177.215 176.600 -0.045 0.000 1.038 714 K CA 0.894 57.093 56.287 -0.147 0.000 0.967 714 K CB -0.064 32.277 32.500 -0.265 0.000 0.780 714 K HN 0.511 nan 8.250 nan 0.000 0.483 715 E N -0.029 120.193 120.200 0.036 0.000 2.736 715 E HA 0.149 4.527 4.350 0.047 0.000 0.208 715 E C 0.130 176.791 176.600 0.101 0.000 0.996 715 E CA -0.259 56.171 56.400 0.049 0.000 1.104 715 E CB 0.502 30.226 29.700 0.039 0.000 1.111 715 E HN 0.237 nan 8.360 nan 0.000 0.455 716 G N 2.733 111.610 108.800 0.128 0.000 2.341 716 G HA2 -0.346 3.642 3.960 0.047 0.000 0.292 716 G HA3 -0.346 3.642 3.960 0.047 0.000 0.292 716 G C -0.084 174.950 174.900 0.223 0.000 1.021 716 G CA 0.744 45.949 45.100 0.174 0.000 0.905 716 G HN 0.668 nan 8.290 nan 0.000 0.508 717 H N -0.187 118.950 119.070 0.112 0.000 2.690 717 H HA 0.634 5.218 4.556 0.047 0.000 0.314 717 H C 0.346 175.732 175.328 0.096 0.000 1.069 717 H CA -0.659 55.446 56.048 0.095 0.000 1.436 717 H CB 0.565 30.376 29.762 0.082 0.000 1.462 717 H HN 0.192 nan 8.280 nan 0.000 0.511 718 R N 3.590 124.144 120.500 0.091 0.000 2.807 718 R HA 0.283 4.651 4.340 0.047 0.000 0.276 718 R C -0.314 175.842 176.300 -0.240 0.000 0.979 718 R CA -0.766 55.214 56.100 -0.201 0.000 0.928 718 R CB 1.551 31.879 30.300 0.046 0.000 1.191 718 R HN 0.683 nan 8.270 nan 0.000 0.471 719 M N 1.067 120.321 119.600 -0.576 0.000 2.184 719 M HA 0.070 4.578 4.480 0.047 0.000 0.296 719 M C -0.125 176.270 176.300 0.157 0.000 1.165 719 M CA 0.745 55.805 55.300 -0.399 0.000 1.175 719 M CB 0.348 32.426 32.600 -0.869 0.000 1.392 719 M HN 0.373 nan 8.290 nan 0.000 0.457 720 D N 1.172 121.692 120.400 0.201 0.000 2.253 720 D HA 0.166 4.834 4.640 0.047 0.000 0.249 720 D C -0.401 175.985 176.300 0.143 0.000 1.049 720 D CA -0.381 53.734 54.000 0.193 0.000 0.929 720 D CB 0.928 41.791 40.800 0.105 0.000 1.176 720 D HN 0.370 nan 8.370 nan 0.000 0.437 721 K N 2.040 122.170 120.400 -0.449 0.000 2.451 721 K HA 0.089 4.437 4.320 0.047 0.000 0.280 721 K C -2.134 174.282 176.600 -0.307 0.000 1.020 721 K CA -0.957 54.848 56.287 -0.803 0.000 1.008 721 K CB 0.341 31.999 32.500 -1.404 0.000 0.917 721 K HN 0.192 nan 8.250 nan 0.000 0.478 722 P HA 0.009 nan 4.420 nan 0.000 0.281 722 P C -0.671 176.484 177.300 -0.241 0.000 1.252 722 P CA -0.426 62.493 63.100 -0.303 0.000 0.778 722 P CB 1.157 32.538 31.700 -0.533 0.000 0.895 723 S N 2.479 118.071 115.700 -0.181 0.000 2.560 723 S HA -0.065 4.433 4.470 0.047 0.000 0.276 723 S C 0.468 174.983 174.600 -0.141 0.000 1.350 723 S CA 0.034 58.148 58.200 -0.143 0.000 1.024 723 S CB -0.767 62.372 63.200 -0.102 0.000 0.864 723 S HN 0.525 nan 8.310 nan 0.000 0.536 724 N N -1.818 116.809 118.700 -0.123 0.000 2.735 724 N HA -0.162 4.606 4.740 0.047 0.000 0.248 724 N C -0.705 174.716 175.510 -0.148 0.000 1.083 724 N CA 1.062 54.046 53.050 -0.110 0.000 0.703 724 N CB -2.061 36.378 38.487 -0.080 0.000 1.005 724 N HN 0.864 nan 8.380 nan 0.000 0.550 725 C N 0.845 120.024 119.300 -0.202 0.000 2.446 725 C HA 0.645 5.133 4.460 0.047 0.000 0.329 725 C C 0.903 175.731 174.990 -0.271 0.000 1.166 725 C CA -0.091 58.738 59.018 -0.315 0.000 1.341 725 C CB 0.123 27.634 27.740 -0.382 0.000 1.970 725 C HN 0.536 nan 8.230 nan 0.000 0.452 726 T N 3.568 117.956 114.554 -0.277 0.000 2.856 726 T HA 0.024 4.402 4.350 0.047 0.000 0.329 726 T C 1.180 175.791 174.700 -0.147 0.000 1.094 726 T CA 0.261 62.249 62.100 -0.186 0.000 1.112 726 T CB 0.505 69.271 68.868 -0.170 0.000 1.009 726 T HN 0.790 nan 8.240 nan 0.000 0.550 727 N N 1.465 120.116 118.700 -0.081 0.000 2.270 727 N HA -0.102 4.666 4.740 0.047 0.000 0.181 727 N C 1.963 177.469 175.510 -0.006 0.000 1.016 727 N CA 1.552 54.594 53.050 -0.013 0.000 0.870 727 N CB -0.270 38.213 38.487 -0.006 0.000 0.979 727 N HN 0.960 nan 8.380 nan 0.000 0.431 728 E N 1.548 121.717 120.200 -0.051 0.000 2.077 728 E HA -0.123 4.255 4.350 0.047 0.000 0.193 728 E C 2.025 178.578 176.600 -0.078 0.000 0.989 728 E CA 0.755 57.121 56.400 -0.057 0.000 0.800 728 E CB -0.562 29.106 29.700 -0.054 0.000 0.746 728 E HN 0.239 nan 8.360 nan 0.000 0.452 729 L N -0.123 121.028 121.223 -0.121 0.000 2.017 729 L HA -0.183 4.185 4.340 0.047 0.000 0.208 729 L C 2.762 179.563 176.870 -0.115 0.000 1.073 729 L CA 1.573 56.316 54.840 -0.161 0.000 0.745 729 L CB -0.626 41.172 42.059 -0.434 0.000 0.894 729 L HN 0.199 nan 8.230 nan 0.000 0.432 730 Y N 0.190 120.359 120.300 -0.220 0.000 2.181 730 Y HA -0.271 4.308 4.550 0.048 0.000 0.288 730 Y C 2.612 178.412 175.900 -0.166 0.000 1.146 730 Y CA 1.435 59.433 58.100 -0.171 0.000 1.164 730 Y CB -0.125 38.262 38.460 -0.122 0.000 0.982 730 Y HN 0.058 nan 8.280 nan 0.000 0.515 731 M N -0.427 119.043 119.600 -0.217 0.000 2.202 731 M HA -0.271 4.237 4.480 0.047 0.000 0.262 731 M C 2.361 178.484 176.300 -0.296 0.000 1.063 731 M CA 1.687 56.818 55.300 -0.282 0.000 1.097 731 M CB -1.137 31.383 32.600 -0.134 0.000 1.382 731 M HN 0.516 nan 8.290 nan 0.000 0.413 732 M N -0.363 119.097 119.600 -0.232 0.000 2.132 732 M HA -0.201 4.307 4.480 0.047 0.000 0.263 732 M C 2.081 178.166 176.300 -0.358 0.000 1.065 732 M CA 1.462 56.641 55.300 -0.201 0.000 1.122 732 M CB -0.042 32.502 32.600 -0.094 0.000 1.365 732 M HN 0.172 nan 8.290 nan 0.000 0.411 733 M N -0.388 118.900 119.600 -0.519 0.000 2.159 733 M HA -0.196 4.312 4.480 0.047 0.000 0.263 733 M C 1.970 177.535 176.300 -1.224 0.000 1.063 733 M CA 1.317 56.007 55.300 -1.016 0.000 1.110 733 M CB -0.533 31.461 32.600 -1.011 0.000 1.374 733 M HN 0.214 nan 8.290 nan 0.000 0.411 734 R N 0.625 120.664 120.500 -0.767 0.000 2.092 734 R HA -0.072 4.296 4.340 0.047 0.000 0.231 734 R C 1.549 177.669 176.300 -0.299 0.000 1.119 734 R CA 1.151 56.978 56.100 -0.455 0.000 0.970 734 R CB -1.040 29.000 30.300 -0.433 0.000 0.864 734 R HN 0.487 nan 8.270 nan 0.000 0.440 735 D N 0.704 120.925 120.400 -0.297 0.000 2.104 735 D HA -0.144 4.524 4.640 0.047 0.000 0.194 735 D C 2.022 178.276 176.300 -0.076 0.000 0.994 735 D CA 1.316 55.221 54.000 -0.159 0.000 0.830 735 D CB -0.260 40.462 40.800 -0.129 0.000 0.959 735 D HN 0.181 nan 8.370 nan 0.000 0.452 736 C N 0.499 119.678 119.300 -0.201 0.000 2.429 736 C HA -0.127 4.361 4.460 0.047 0.000 0.277 736 C C 2.031 177.035 174.990 0.024 0.000 1.262 736 C CA -0.125 58.824 59.018 -0.116 0.000 1.733 736 C CB -1.148 26.456 27.740 -0.226 0.000 2.010 736 C HN 0.453 nan 8.230 nan 0.000 0.483 737 W N 0.985 122.134 121.300 -0.252 0.000 3.466 737 W HA 0.230 4.918 4.660 0.046 0.000 0.323 737 W C 0.991 177.537 176.519 0.045 0.000 1.264 737 W CA -0.631 56.397 57.345 -0.529 0.000 1.750 737 W CB -2.000 26.931 29.460 -0.882 0.000 1.040 737 W HN 0.591 nan 8.180 nan 0.000 0.742 738 H N 0.002 119.204 119.070 0.220 0.000 2.897 738 H HA 0.240 4.824 4.556 0.047 0.000 0.347 738 H C 1.502 177.013 175.328 0.305 0.000 1.068 738 H CA 0.415 56.586 56.048 0.204 0.000 1.426 738 H CB 1.532 31.362 29.762 0.113 0.000 1.410 738 H HN 0.064 nan 8.280 nan 0.000 0.597 739 A N 4.960 128.073 122.820 0.488 0.000 1.859 739 A HA -0.154 4.194 4.320 0.047 0.000 0.218 739 A C 0.891 178.495 177.584 0.034 0.000 1.209 739 A CA 1.440 53.625 52.037 0.246 0.000 0.639 739 A CB -0.656 18.464 19.000 0.199 0.000 0.835 739 A HN 0.454 nan 8.150 nan 0.000 0.450 740 V N 2.120 121.888 119.914 -0.244 0.000 2.521 740 V HA 0.066 4.214 4.120 0.047 0.000 0.286 740 V C -0.870 175.134 176.094 -0.150 0.000 1.034 740 V CA -0.405 61.760 62.300 -0.224 0.000 1.045 740 V CB 0.873 32.512 31.823 -0.307 0.000 0.974 740 V HN 0.450 nan 8.190 nan 0.000 0.480 741 P HA -0.079 nan 4.420 nan 0.000 0.216 741 P C 1.467 178.772 177.300 0.008 0.000 1.153 741 P CA 1.097 64.208 63.100 0.018 0.000 0.844 741 P CB 0.303 32.013 31.700 0.016 0.000 0.787 742 S N 0.049 115.738 115.700 -0.018 0.000 2.442 742 S HA -0.100 4.398 4.470 0.047 0.000 0.236 742 S C 1.917 176.514 174.600 -0.005 0.000 1.007 742 S CA 0.953 59.150 58.200 -0.004 0.000 0.965 742 S CB -0.579 62.614 63.200 -0.010 0.000 0.773 742 S HN 0.230 nan 8.310 nan 0.000 0.504 743 Q N 0.791 120.563 119.800 -0.047 0.000 2.331 743 Q HA 0.162 4.530 4.340 0.047 0.000 0.203 743 Q C 0.475 176.539 176.000 0.107 0.000 0.944 743 Q CA 0.330 56.136 55.803 0.006 0.000 0.892 743 Q CB -0.045 28.596 28.738 -0.161 0.000 0.983 743 Q HN 0.531 nan 8.270 nan 0.000 0.482 744 R N 2.545 123.094 120.500 0.081 0.000 2.590 744 R HA 0.101 4.469 4.340 0.047 0.000 0.274 744 R C -2.064 174.254 176.300 0.030 0.000 1.061 744 R CA -1.126 55.031 56.100 0.096 0.000 1.081 744 R CB -0.249 30.115 30.300 0.105 0.000 0.984 744 R HN 0.017 nan 8.270 nan 0.000 0.448 745 P HA -0.029 nan 4.420 nan 0.000 0.271 745 P C -0.193 177.040 177.300 -0.111 0.000 1.226 745 P CA -0.197 62.883 63.100 -0.033 0.000 0.765 745 P CB 0.822 32.505 31.700 -0.027 0.000 0.835 746 T N 0.330 114.834 114.554 -0.082 0.000 2.734 746 T HA 0.054 4.432 4.350 0.047 0.000 0.314 746 T C 1.063 175.667 174.700 -0.159 0.000 1.057 746 T CA -0.054 61.975 62.100 -0.117 0.000 1.047 746 T CB -0.013 68.848 68.868 -0.012 0.000 0.991 746 T HN 0.121 nan 8.240 nan 0.000 0.540 747 F N 0.423 120.350 119.950 -0.040 0.000 2.234 747 F HA 0.127 4.679 4.527 0.041 0.000 0.299 747 F C 2.552 178.312 175.800 -0.066 0.000 1.087 747 F CA 1.098 59.033 58.000 -0.107 0.000 1.340 747 F CB -0.509 38.410 39.000 -0.136 0.000 1.031 747 F HN 0.669 nan 8.300 nan 0.000 0.500 748 K N 0.382 120.863 120.400 0.135 0.000 2.032 748 K HA -0.240 4.108 4.320 0.047 0.000 0.209 748 K C 1.964 178.611 176.600 0.077 0.000 1.048 748 K CA 1.817 58.160 56.287 0.093 0.000 0.927 748 K CB -0.157 32.383 32.500 0.067 0.000 0.712 748 K HN 0.321 nan 8.250 nan 0.000 0.441 749 Q N 0.381 120.212 119.800 0.052 0.000 2.083 749 Q HA -0.077 4.291 4.340 0.047 0.000 0.198 749 Q C 2.259 178.292 176.000 0.055 0.000 0.969 749 Q CA 1.211 57.040 55.803 0.042 0.000 0.838 749 Q CB -0.045 28.706 28.738 0.021 0.000 0.900 749 Q HN 0.320 nan 8.270 nan 0.000 0.436 750 L N 0.150 121.401 121.223 0.047 0.000 2.127 750 L HA -0.207 4.161 4.340 0.047 0.000 0.211 750 L C 2.237 179.191 176.870 0.140 0.000 1.089 750 L CA 0.769 55.656 54.840 0.078 0.000 0.757 750 L CB -0.384 41.679 42.059 0.006 0.000 0.899 750 L HN 0.128 nan 8.230 nan 0.000 0.434 751 V N -0.551 119.449 119.914 0.145 0.000 2.379 751 V HA -0.200 3.948 4.120 0.047 0.000 0.245 751 V C 2.270 178.478 176.094 0.190 0.000 1.044 751 V CA 1.478 63.915 62.300 0.229 0.000 1.036 751 V CB -0.365 31.584 31.823 0.210 0.000 0.664 751 V HN 0.439 nan 8.190 nan 0.000 0.453 752 E N 0.298 120.568 120.200 0.117 0.000 2.001 752 E HA -0.239 4.139 4.350 0.047 0.000 0.195 752 E C 2.030 178.656 176.600 0.043 0.000 1.002 752 E CA 1.600 58.041 56.400 0.068 0.000 0.819 752 E CB -0.342 29.389 29.700 0.052 0.000 0.769 752 E HN 0.545 nan 8.360 nan 0.000 0.454 753 D N 0.791 121.220 120.400 0.047 0.000 2.133 753 D HA -0.194 4.474 4.640 0.047 0.000 0.192 753 D C 2.024 178.346 176.300 0.037 0.000 1.001 753 D CA 0.957 54.978 54.000 0.035 0.000 0.844 753 D CB -0.311 40.512 40.800 0.038 0.000 0.944 753 D HN 0.036 nan 8.370 nan 0.000 0.447 754 L N 1.171 122.442 121.223 0.080 0.000 2.056 754 L HA -0.144 4.224 4.340 0.047 0.000 0.207 754 L C 1.831 178.686 176.870 -0.024 0.000 1.078 754 L CA 1.714 56.612 54.840 0.095 0.000 0.749 754 L CB -0.745 41.449 42.059 0.226 0.000 0.901 754 L HN -0.115 nan 8.230 nan 0.000 0.433 755 D N -0.919 119.422 120.400 -0.099 0.000 2.149 755 D HA -0.265 4.403 4.640 0.047 0.000 0.198 755 D C 2.375 178.555 176.300 -0.200 0.000 0.990 755 D CA 1.316 55.109 54.000 -0.345 0.000 0.839 755 D CB -0.054 40.597 40.800 -0.248 0.000 0.948 755 D HN 0.259 nan 8.370 nan 0.000 0.460 756 R N -0.233 120.212 120.500 -0.091 0.000 2.073 756 R HA 0.012 4.380 4.340 0.047 0.000 0.229 756 R C 2.417 178.686 176.300 -0.051 0.000 1.120 756 R CA 0.882 56.946 56.100 -0.060 0.000 0.967 756 R CB -0.191 30.091 30.300 -0.029 0.000 0.862 756 R HN 0.282 nan 8.270 nan 0.000 0.436 757 I N 0.572 121.121 120.570 -0.035 0.000 2.315 757 I HA -0.214 3.984 4.170 0.047 0.000 0.248 757 I C 2.010 178.113 176.117 -0.022 0.000 1.117 757 I CA 0.797 62.087 61.300 -0.017 0.000 1.404 757 I CB -0.029 37.977 38.000 0.011 0.000 1.071 757 I HN 0.004 nan 8.210 nan 0.000 0.419 758 V N 0.994 120.877 119.914 -0.052 0.000 2.913 758 V HA -0.177 3.971 4.120 0.047 0.000 0.260 758 V C 2.402 178.459 176.094 -0.061 0.000 1.098 758 V CA 1.651 63.917 62.300 -0.057 0.000 1.121 758 V CB -0.760 30.972 31.823 -0.151 0.000 0.714 758 V HN 0.492 nan 8.190 nan 0.000 0.487 759 A N -0.886 121.893 122.820 -0.069 0.000 2.147 759 A HA 0.151 4.499 4.320 0.047 0.000 0.211 759 A C 2.024 179.589 177.584 -0.031 0.000 1.160 759 A CA 0.561 52.567 52.037 -0.052 0.000 0.781 759 A CB -0.063 18.902 19.000 -0.059 0.000 0.842 759 A HN 0.471 nan 8.150 nan 0.000 0.475 760 L N -0.535 120.672 121.223 -0.027 0.000 1.982 760 L HA -0.086 4.282 4.340 0.047 0.000 0.206 760 L C 2.302 179.163 176.870 -0.015 0.000 1.078 760 L CA 2.095 56.923 54.840 -0.020 0.000 0.749 760 L CB -0.416 41.630 42.059 -0.020 0.000 0.894 760 L HN 0.310 nan 8.230 nan 0.000 0.436 761 T N -0.201 114.347 114.554 -0.010 0.000 3.077 761 T HA -0.077 4.301 4.350 0.047 0.000 0.269 761 T C 1.091 175.790 174.700 -0.001 0.000 1.146 761 T CA 0.613 62.711 62.100 -0.004 0.000 1.091 761 T CB -0.364 68.507 68.868 0.005 0.000 0.892 761 T HN 0.374 nan 8.240 nan 0.000 0.533 762 S N 0.000 115.697 115.700 -0.005 0.000 2.498 762 S HA 0.000 4.498 4.470 0.047 0.000 0.327 762 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 762 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 762 S HN 0.000 nan 8.310 nan 0.000 0.517