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_B DATA FIRST_RESID 460 DATA SEQUENCE VSEYELPEDP RWELPRDRLV LGKPLGEGAF GQVVLAEAIG LDKDKPNRVT DATA SEQUENCE KVAVKMLKSD ATEKDLSDLI SEMEMMKMIG KHKNIINLLG ACTQDGPLYV DATA SEQUENCE IVEYASKGNL REYLQAREPP GLEYSYNPSH NPEEQLSSKD LVSCAYQVAR DATA SEQUENCE GMEYLASKKC IHRDLAARNV LVTEDNVMKI ADFGLARDIH HIDYYKKTTN DATA SEQUENCE GRLPVKWMAP EALFDRIYTH QSDVWSFGVL LWEIFTLGGS PYPGVPVEEL DATA SEQUENCE FKLLKEGHRM DKPSNCTNEL YMMMRDCWHA VPSQRPTFKQ LVEDLDRIVA DATA SEQUENCE LTSNQ 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 460 V HA 0.000 nan 4.120 nan 0.000 0.244 460 V C 0.000 176.125 176.094 0.052 0.000 1.182 460 V CA 0.000 62.306 62.300 0.009 0.000 1.235 460 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 461 S N 2.248 117.983 115.700 0.057 0.000 2.614 461 S HA 0.292 4.761 4.470 -0.001 0.000 0.251 461 S C 0.930 175.583 174.600 0.089 0.000 1.388 461 S CA 0.995 59.239 58.200 0.073 0.000 0.973 461 S CB 0.125 63.353 63.200 0.048 0.000 0.926 461 S HN 1.398 nan 8.310 nan 0.000 0.580 462 E N -0.718 119.534 120.200 0.086 0.000 2.596 462 E HA -0.208 4.141 4.350 -0.001 0.000 0.272 462 E C -1.332 175.371 176.600 0.171 0.000 1.039 462 E CA 0.729 57.182 56.400 0.088 0.000 0.804 462 E CB -1.689 28.050 29.700 0.064 0.000 1.373 462 E HN 0.527 nan 8.360 nan 0.000 0.404 463 Y N -0.198 120.101 120.300 -0.001 0.000 2.544 463 Y HA 0.418 4.968 4.550 -0.001 0.000 0.342 463 Y C -0.618 175.281 175.900 -0.002 0.000 1.062 463 Y CA -0.811 57.288 58.100 -0.001 0.000 1.023 463 Y CB 1.060 39.521 38.460 0.002 0.000 1.308 463 Y HN 0.151 nan 8.280 nan 0.000 0.457 464 E N 4.609 124.368 120.200 -0.735 0.000 2.366 464 E HA 0.430 4.780 4.350 -0.001 0.000 0.266 464 E C -1.334 174.975 176.600 -0.486 0.000 1.051 464 E CA -0.587 55.505 56.400 -0.515 0.000 0.884 464 E CB 1.417 30.855 29.700 -0.437 0.000 1.006 464 E HN 0.588 nan 8.360 nan 0.000 0.417 465 L N 3.496 124.591 121.223 -0.212 0.000 2.264 465 L HA 0.363 4.703 4.340 -0.001 0.000 0.289 465 L C -2.094 174.727 176.870 -0.082 0.000 1.044 465 L CA -2.269 52.511 54.840 -0.100 0.000 0.807 465 L CB 1.044 43.079 42.059 -0.041 0.000 1.192 465 L HN 0.420 nan 8.230 nan 0.000 0.425 466 P HA 0.018 nan 4.420 nan 0.000 0.269 466 P C -0.685 176.617 177.300 0.003 0.000 1.209 466 P CA -0.253 62.837 63.100 -0.016 0.000 0.776 466 P CB 0.561 32.274 31.700 0.022 0.000 0.876 467 E N 1.685 121.888 120.200 0.006 0.000 2.259 467 E HA 0.084 4.434 4.350 -0.001 0.000 0.281 467 E C -0.737 175.891 176.600 0.047 0.000 1.027 467 E CA -0.325 56.088 56.400 0.021 0.000 0.838 467 E CB 0.398 30.103 29.700 0.009 0.000 1.066 467 E HN 0.277 nan 8.360 nan 0.000 0.401 468 D N 5.737 126.183 120.400 0.077 0.000 2.464 468 D HA 0.202 4.842 4.640 -0.001 0.000 0.243 468 D C -1.989 174.377 176.300 0.111 0.000 1.104 468 D CA -2.305 51.766 54.000 0.118 0.000 0.883 468 D CB 1.630 42.548 40.800 0.198 0.000 1.050 468 D HN 0.270 nan 8.370 nan 0.000 0.524 469 P HA -0.178 nan 4.420 nan 0.000 0.217 469 P C 1.287 178.576 177.300 -0.019 0.000 1.148 469 P CA 0.918 64.030 63.100 0.019 0.000 0.828 469 P CB 0.388 32.089 31.700 0.002 0.000 0.783 470 R N -1.367 119.109 120.500 -0.039 0.000 2.096 470 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 470 R C 1.217 177.264 176.300 -0.421 0.000 1.127 470 R CA 1.715 57.666 56.100 -0.248 0.000 0.968 470 R CB -1.080 29.058 30.300 -0.270 0.000 0.861 470 R HN 0.270 nan 8.270 nan 0.000 0.440 471 W N -0.656 120.649 121.300 0.010 0.000 2.868 471 W HA 0.369 5.029 4.660 -0.000 0.000 0.320 471 W C -0.044 176.486 176.519 0.017 0.000 1.076 471 W CA -0.633 56.721 57.345 0.014 0.000 1.576 471 W CB 0.105 29.576 29.460 0.017 0.000 1.030 471 W HN -0.061 nan 8.180 nan 0.000 0.558 472 E N 1.951 122.262 120.200 0.185 0.000 2.415 472 E HA 0.261 4.611 4.350 -0.001 0.000 0.263 472 E C -0.980 175.669 176.600 0.082 0.000 0.995 472 E CA 0.163 56.634 56.400 0.118 0.000 0.915 472 E CB 0.443 30.187 29.700 0.074 0.000 0.951 472 E HN -0.015 nan 8.360 nan 0.000 0.449 473 L N 6.324 127.596 121.223 0.082 0.000 2.385 473 L HA 0.541 4.880 4.340 -0.001 0.000 0.273 473 L C -2.520 174.381 176.870 0.052 0.000 0.990 473 L CA -2.172 52.706 54.840 0.064 0.000 0.821 473 L CB 1.979 44.089 42.059 0.084 0.000 1.279 473 L HN 0.474 nan 8.230 nan 0.000 0.412 474 P HA 0.119 nan 4.420 nan 0.000 0.260 474 P C 0.186 177.510 177.300 0.039 0.000 1.185 474 P CA 0.181 63.298 63.100 0.027 0.000 0.763 474 P CB 0.435 32.146 31.700 0.018 0.000 0.776 475 R N 3.407 123.928 120.500 0.035 0.000 2.211 475 R HA -0.213 4.126 4.340 -0.001 0.000 0.240 475 R C 0.923 177.256 176.300 0.055 0.000 1.144 475 R CA 2.090 58.221 56.100 0.053 0.000 0.992 475 R CB -0.224 30.087 30.300 0.018 0.000 0.869 475 R HN 0.550 nan 8.270 nan 0.000 0.462 476 D N -1.283 119.138 120.400 0.034 0.000 2.349 476 D HA -0.084 4.556 4.640 -0.001 0.000 0.224 476 D C 1.085 177.401 176.300 0.027 0.000 1.029 476 D CA 0.319 54.336 54.000 0.028 0.000 0.879 476 D CB 0.151 40.961 40.800 0.016 0.000 0.906 476 D HN 0.023 nan 8.370 nan 0.000 0.528 477 R N -0.347 120.173 120.500 0.033 0.000 2.334 477 R HA 0.269 4.609 4.340 -0.001 0.000 0.216 477 R C -0.188 176.131 176.300 0.031 0.000 0.905 477 R CA -0.270 55.846 56.100 0.027 0.000 1.064 477 R CB 0.043 30.358 30.300 0.026 0.000 1.046 477 R HN 0.256 nan 8.270 nan 0.000 0.508 478 L N 1.146 122.396 121.223 0.045 0.000 2.298 478 L HA 0.323 4.663 4.340 -0.001 0.000 0.284 478 L C -0.798 176.086 176.870 0.024 0.000 1.013 478 L CA -0.614 54.250 54.840 0.040 0.000 0.824 478 L CB 1.848 43.954 42.059 0.079 0.000 1.221 478 L HN -0.274 nan 8.230 nan 0.000 0.418 479 V N 6.775 126.687 119.914 -0.003 0.000 2.304 479 V HA 0.304 4.424 4.120 -0.001 0.000 0.269 479 V C 0.491 176.559 176.094 -0.042 0.000 1.036 479 V CA -0.652 61.640 62.300 -0.014 0.000 0.840 479 V CB 0.713 32.527 31.823 -0.016 0.000 1.036 479 V HN 0.607 nan 8.190 nan 0.000 0.466 480 L N 4.024 125.218 121.223 -0.048 0.000 2.483 480 L HA 0.506 4.845 4.340 -0.001 0.000 0.275 480 L C 1.143 177.970 176.870 -0.072 0.000 1.220 480 L CA 0.613 55.401 54.840 -0.086 0.000 0.833 480 L CB 0.222 42.224 42.059 -0.095 0.000 1.102 480 L HN 0.729 nan 8.230 nan 0.000 0.490 481 G N 1.229 109.976 108.800 -0.088 0.000 3.247 481 G HA2 0.386 4.346 3.960 -0.001 0.000 0.199 481 G HA3 0.386 4.346 3.960 -0.001 0.000 0.199 481 G C -1.204 173.655 174.900 -0.067 0.000 1.172 481 G CA -0.738 44.317 45.100 -0.074 0.000 0.844 481 G HN 0.618 nan 8.290 nan 0.000 0.619 482 K N 1.232 121.596 120.400 -0.060 0.000 2.326 482 K HA 0.363 4.683 4.320 -0.001 0.000 0.275 482 K C -2.485 174.088 176.600 -0.044 0.000 1.018 482 K CA -1.089 55.173 56.287 -0.043 0.000 0.962 482 K CB 1.290 33.773 32.500 -0.029 0.000 0.953 482 K HN 0.176 nan 8.250 nan 0.000 0.475 483 P HA 0.008 nan 4.420 nan 0.000 0.271 483 P C 0.022 177.321 177.300 -0.001 0.000 1.226 483 P CA -0.138 62.948 63.100 -0.023 0.000 0.765 483 P CB 0.866 32.556 31.700 -0.017 0.000 0.835 484 L N 2.060 123.290 121.223 0.012 0.000 2.168 484 L HA 0.268 4.607 4.340 -0.001 0.000 0.203 484 L C 1.468 178.367 176.870 0.047 0.000 1.078 484 L CA 1.045 55.913 54.840 0.047 0.000 0.780 484 L CB -0.424 41.688 42.059 0.088 0.000 0.939 484 L HN 0.505 nan 8.230 nan 0.000 0.451 485 G N -0.611 108.213 108.800 0.040 0.000 2.690 485 G HA2 0.563 4.523 3.960 -0.001 0.000 0.291 485 G HA3 0.563 4.523 3.960 -0.001 0.000 0.291 485 G C -1.865 173.055 174.900 0.034 0.000 1.403 485 G CA -0.181 44.944 45.100 0.042 0.000 0.864 485 G HN -0.070 nan 8.290 nan 0.000 0.480 486 E N -0.522 119.699 120.200 0.035 0.000 2.335 486 E HA 0.613 4.963 4.350 -0.001 0.000 0.280 486 E C -0.257 176.366 176.600 0.038 0.000 0.918 486 E CA -0.532 55.885 56.400 0.029 0.000 0.765 486 E CB 1.939 31.649 29.700 0.016 0.000 1.218 486 E HN 1.000 nan 8.360 nan 0.000 0.425 487 G N 1.314 110.141 108.800 0.045 0.000 2.772 487 G HA2 0.532 4.491 3.960 -0.001 0.000 0.284 487 G HA3 0.532 4.491 3.960 -0.001 0.000 0.284 487 G C 0.125 175.059 174.900 0.057 0.000 1.217 487 G CA 0.125 45.258 45.100 0.056 0.000 0.831 487 G HN 0.550 nan 8.290 nan 0.000 0.523 488 A N -0.811 122.056 122.820 0.078 0.000 1.854 488 A HA 0.223 4.543 4.320 -0.001 0.000 0.214 488 A C 2.164 179.814 177.584 0.109 0.000 1.192 488 A CA 2.179 54.262 52.037 0.078 0.000 0.611 488 A CB -0.744 18.303 19.000 0.079 0.000 0.832 488 A HN 0.934 nan 8.150 nan 0.000 0.442 489 F N 0.424 120.373 119.950 -0.002 0.000 2.091 489 F HA 0.184 4.711 4.527 -0.001 0.000 0.299 489 F C 1.244 177.049 175.800 0.007 0.000 1.103 489 F CA 1.693 59.692 58.000 -0.001 0.000 1.228 489 F CB -0.519 38.476 39.000 -0.008 0.000 0.984 489 F HN 0.473 nan 8.300 nan 0.000 0.477 490 G N -1.008 107.698 108.800 -0.156 0.000 2.399 490 G HA2 0.356 4.316 3.960 -0.001 0.000 0.256 490 G HA3 0.356 4.316 3.960 -0.001 0.000 0.256 490 G C -1.789 173.061 174.900 -0.082 0.000 1.236 490 G CA -0.293 44.659 45.100 -0.247 0.000 0.914 490 G HN 0.525 nan 8.290 nan 0.000 0.482 491 Q N -0.791 118.959 119.800 -0.083 0.000 2.356 491 Q HA 0.741 5.081 4.340 -0.001 0.000 0.270 491 Q C -1.528 174.460 176.000 -0.020 0.000 1.058 491 Q CA -0.993 54.794 55.803 -0.026 0.000 0.802 491 Q CB 2.885 31.606 28.738 -0.028 0.000 1.303 491 Q HN 0.487 nan 8.270 nan 0.000 0.444 492 V N 2.881 122.801 119.914 0.011 0.000 2.370 492 V HA 0.499 4.618 4.120 -0.001 0.000 0.283 492 V C -0.016 176.069 176.094 -0.014 0.000 1.023 492 V CA -0.671 61.636 62.300 0.012 0.000 0.857 492 V CB 1.295 33.154 31.823 0.060 0.000 0.985 492 V HN 0.698 nan 8.190 nan 0.000 0.443 493 V N 3.815 123.693 119.914 -0.060 0.000 2.581 493 V HA 0.729 4.849 4.120 -0.001 0.000 0.303 493 V C -0.474 175.559 176.094 -0.102 0.000 1.041 493 V CA -1.039 61.213 62.300 -0.080 0.000 0.907 493 V CB 1.744 33.498 31.823 -0.115 0.000 0.994 493 V HN 0.660 nan 8.190 nan 0.000 0.442 494 L N 4.058 125.210 121.223 -0.118 0.000 2.397 494 L HA 0.849 5.188 4.340 -0.001 0.000 0.271 494 L C 0.265 177.023 176.870 -0.187 0.000 1.148 494 L CA 1.187 55.903 54.840 -0.208 0.000 0.825 494 L CB 0.578 42.474 42.059 -0.272 0.000 1.117 494 L HN 1.365 nan 8.230 nan 0.000 0.456 495 A N 3.875 126.574 122.820 -0.202 0.000 2.515 495 A HA 0.760 5.080 4.320 -0.001 0.000 0.299 495 A C -1.489 176.021 177.584 -0.123 0.000 1.179 495 A CA -0.703 51.249 52.037 -0.142 0.000 0.656 495 A CB 0.959 19.885 19.000 -0.123 0.000 1.306 495 A HN 0.660 nan 8.150 nan 0.000 0.459 496 E N -0.305 119.849 120.200 -0.076 0.000 2.246 496 E HA 0.578 4.927 4.350 -0.001 0.000 0.266 496 E C -0.637 175.951 176.600 -0.021 0.000 0.880 496 E CA -0.666 55.706 56.400 -0.048 0.000 0.762 496 E CB 2.209 31.883 29.700 -0.042 0.000 1.180 496 E HN 0.950 nan 8.360 nan 0.000 0.416 497 A N 3.688 126.505 122.820 -0.005 0.000 2.312 497 A HA 0.636 4.956 4.320 -0.001 0.000 0.326 497 A C -0.438 177.152 177.584 0.010 0.000 1.172 497 A CA -0.572 51.471 52.037 0.011 0.000 0.821 497 A CB 0.452 19.469 19.000 0.027 0.000 1.166 497 A HN 0.640 nan 8.150 nan 0.000 0.493 498 I N 1.934 122.511 120.570 0.012 0.000 2.328 498 I HA 0.482 4.651 4.170 -0.001 0.000 0.287 498 I C 1.022 177.144 176.117 0.008 0.000 1.012 498 I CA 0.158 61.463 61.300 0.008 0.000 1.195 498 I CB 1.332 39.336 38.000 0.006 0.000 1.350 498 I HN 1.033 nan 8.210 nan 0.000 0.464 499 G N 5.297 114.099 108.800 0.004 0.000 2.291 499 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.271 499 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.271 499 G C 0.568 175.467 174.900 -0.002 0.000 1.099 499 G CA -0.232 44.867 45.100 -0.001 0.000 0.919 499 G HN 0.651 nan 8.290 nan 0.000 0.496 500 L N -0.746 120.479 121.223 0.003 0.000 2.083 500 L HA 0.045 4.385 4.340 -0.001 0.000 0.209 500 L C 1.504 178.360 176.870 -0.024 0.000 1.083 500 L CA 1.647 56.489 54.840 0.004 0.000 0.752 500 L CB -0.025 42.047 42.059 0.021 0.000 0.899 500 L HN 0.483 nan 8.230 nan 0.000 0.433 501 D N -0.798 119.588 120.400 -0.025 0.000 2.233 501 D HA 0.105 4.745 4.640 -0.001 0.000 0.240 501 D C 0.888 177.166 176.300 -0.037 0.000 1.074 501 D CA -0.269 53.707 54.000 -0.040 0.000 0.838 501 D CB 1.186 41.967 40.800 -0.032 0.000 1.124 501 D HN -0.110 nan 8.370 nan 0.000 0.475 502 K N 2.198 122.569 120.400 -0.049 0.000 2.113 502 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 502 K C 1.255 177.837 176.600 -0.030 0.000 1.047 502 K CA 1.211 57.474 56.287 -0.040 0.000 0.928 502 K CB 0.061 32.531 32.500 -0.049 0.000 0.716 502 K HN 0.564 nan 8.250 nan 0.000 0.446 503 D N 1.146 121.528 120.400 -0.031 0.000 2.117 503 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 503 D C 0.174 176.463 176.300 -0.018 0.000 0.982 503 D CA 1.017 55.003 54.000 -0.023 0.000 0.828 503 D CB 0.303 41.089 40.800 -0.024 0.000 0.967 503 D HN 0.052 nan 8.370 nan 0.000 0.464 504 K N 1.241 121.631 120.400 -0.017 0.000 2.356 504 K HA 0.191 4.511 4.320 -0.001 0.000 0.243 504 K C -1.850 174.744 176.600 -0.010 0.000 1.072 504 K CA -1.395 54.885 56.287 -0.012 0.000 1.014 504 K CB 2.045 34.539 32.500 -0.010 0.000 1.523 504 K HN 0.168 nan 8.250 nan 0.000 0.455 505 P HA -0.033 nan 4.420 nan 0.000 0.235 505 P C -0.063 177.235 177.300 -0.005 0.000 1.177 505 P CA 0.669 63.764 63.100 -0.008 0.000 0.785 505 P CB 0.469 32.164 31.700 -0.009 0.000 0.885 506 N N -0.086 118.611 118.700 -0.004 0.000 2.203 506 N HA 0.055 4.795 4.740 -0.001 0.000 0.207 506 N C 0.419 175.928 175.510 -0.002 0.000 1.130 506 N CA -0.050 52.998 53.050 -0.003 0.000 0.861 506 N CB 0.319 38.804 38.487 -0.003 0.000 1.005 506 N HN 0.051 nan 8.380 nan 0.000 0.507 507 R N 1.123 121.622 120.500 -0.002 0.000 2.229 507 R HA 0.343 4.682 4.340 -0.001 0.000 0.328 507 R C -0.906 175.395 176.300 0.002 0.000 1.009 507 R CA -0.350 55.750 56.100 0.000 0.000 0.864 507 R CB 0.613 30.913 30.300 -0.000 0.000 1.085 507 R HN -0.260 nan 8.270 nan 0.000 0.453 508 V N 4.346 124.262 119.914 0.003 0.000 2.546 508 V HA 0.389 4.509 4.120 -0.001 0.000 0.284 508 V C -0.139 175.959 176.094 0.007 0.000 1.050 508 V CA -0.138 62.164 62.300 0.003 0.000 0.981 508 V CB 1.796 33.618 31.823 -0.001 0.000 0.990 508 V HN 0.849 nan 8.190 nan 0.000 0.474 509 T N 5.194 119.754 114.554 0.010 0.000 2.840 509 T HA 0.300 4.650 4.350 -0.001 0.000 0.287 509 T C -0.278 174.429 174.700 0.013 0.000 0.991 509 T CA -0.623 61.489 62.100 0.019 0.000 0.964 509 T CB 1.028 69.912 68.868 0.028 0.000 0.954 509 T HN 0.651 nan 8.240 nan 0.000 0.438 510 K N 3.682 124.091 120.400 0.016 0.000 2.383 510 K HA 0.425 4.744 4.320 -0.001 0.000 0.286 510 K C 0.118 176.719 176.600 0.003 0.000 1.051 510 K CA -0.335 55.937 56.287 -0.025 0.000 0.974 510 K CB 0.091 32.580 32.500 -0.019 0.000 0.968 510 K HN 0.496 nan 8.250 nan 0.000 0.475 511 V N 0.314 120.198 119.914 -0.049 0.000 3.145 511 V HA 0.913 5.033 4.120 -0.001 0.000 0.311 511 V C -1.112 174.955 176.094 -0.045 0.000 1.238 511 V CA -0.998 61.310 62.300 0.014 0.000 1.066 511 V CB 1.602 33.444 31.823 0.033 0.000 1.144 511 V HN 0.749 nan 8.190 nan 0.000 0.465 512 A N 0.500 123.345 122.820 0.042 0.000 2.330 512 A HA 0.846 5.165 4.320 -0.001 0.000 0.313 512 A C -0.820 176.771 177.584 0.012 0.000 1.124 512 A CA -0.608 51.449 52.037 0.034 0.000 0.774 512 A CB 1.444 20.533 19.000 0.149 0.000 1.198 512 A HN 1.320 nan 8.150 nan 0.000 0.465 513 V N 2.753 122.638 119.914 -0.049 0.000 2.483 513 V HA 0.395 4.515 4.120 -0.001 0.000 0.295 513 V C -0.053 176.004 176.094 -0.061 0.000 1.035 513 V CA -0.638 61.611 62.300 -0.086 0.000 0.896 513 V CB 1.586 33.257 31.823 -0.254 0.000 0.986 513 V HN 0.838 nan 8.190 nan 0.000 0.447 514 K N 6.571 126.970 120.400 -0.000 0.000 2.265 514 K HA 0.755 5.074 4.320 -0.001 0.000 0.267 514 K C -0.547 176.067 176.600 0.024 0.000 0.994 514 K CA -0.353 55.958 56.287 0.039 0.000 0.860 514 K CB 1.714 34.300 32.500 0.143 0.000 1.099 514 K HN 0.826 nan 8.250 nan 0.000 0.448 515 M N 1.082 120.663 119.600 -0.031 0.000 2.704 515 M HA 0.493 4.972 4.480 -0.001 0.000 0.284 515 M C -1.163 175.069 176.300 -0.112 0.000 1.275 515 M CA -1.125 54.183 55.300 0.013 0.000 0.811 515 M CB 1.080 33.746 32.600 0.110 0.000 1.741 515 M HN 0.282 nan 8.290 nan 0.000 0.458 516 L N 0.883 122.054 121.223 -0.086 0.000 2.490 516 L HA 0.530 4.870 4.340 -0.001 0.000 0.245 516 L C 0.179 176.998 176.870 -0.085 0.000 1.185 516 L CA -0.756 53.994 54.840 -0.149 0.000 0.813 516 L CB 0.593 42.584 42.059 -0.113 0.000 1.233 516 L HN 0.704 nan 8.230 nan 0.000 0.489 517 K N -0.878 119.472 120.400 -0.083 0.000 2.245 517 K HA 0.329 4.648 4.320 -0.001 0.000 0.234 517 K C 0.992 177.575 176.600 -0.028 0.000 1.021 517 K CA -0.675 55.585 56.287 -0.046 0.000 0.898 517 K CB 1.607 34.080 32.500 -0.044 0.000 1.163 517 K HN 0.435 nan 8.250 nan 0.000 0.459 518 S N 1.158 116.849 115.700 -0.015 0.000 2.374 518 S HA -0.180 4.290 4.470 -0.001 0.000 0.227 518 S C 0.538 175.132 174.600 -0.011 0.000 1.037 518 S CA 1.822 60.017 58.200 -0.009 0.000 1.024 518 S CB -0.384 62.814 63.200 -0.005 0.000 0.861 518 S HN 0.738 nan 8.310 nan 0.000 0.456 519 D N 0.815 121.207 120.400 -0.012 0.000 2.683 519 D HA 0.595 5.234 4.640 -0.001 0.000 0.309 519 D C -0.396 175.896 176.300 -0.013 0.000 1.238 519 D CA -0.447 53.548 54.000 -0.009 0.000 0.936 519 D CB 0.062 40.860 40.800 -0.004 0.000 1.001 519 D HN 0.231 nan 8.370 nan 0.000 0.505 520 A N 0.983 123.790 122.820 -0.021 0.000 2.279 520 A HA 0.696 5.016 4.320 -0.001 0.000 0.303 520 A C 0.701 178.277 177.584 -0.013 0.000 1.108 520 A CA -0.502 51.517 52.037 -0.029 0.000 0.830 520 A CB 0.704 19.671 19.000 -0.055 0.000 1.106 520 A HN 0.444 nan 8.150 nan 0.000 0.493 521 T N -1.409 113.143 114.554 -0.004 0.000 2.927 521 T HA 0.375 4.725 4.350 -0.001 0.000 0.281 521 T C 0.627 175.336 174.700 0.014 0.000 0.998 521 T CA -0.090 62.017 62.100 0.010 0.000 1.019 521 T CB 0.889 69.770 68.868 0.022 0.000 1.061 521 T HN 0.653 nan 8.240 nan 0.000 0.518 522 E N 0.277 120.489 120.200 0.020 0.000 2.118 522 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 522 E C 1.952 178.574 176.600 0.037 0.000 0.992 522 E CA 1.071 57.486 56.400 0.025 0.000 0.804 522 E CB -0.087 29.629 29.700 0.025 0.000 0.741 522 E HN 0.703 nan 8.360 nan 0.000 0.458 523 K N 0.859 121.285 120.400 0.043 0.000 2.148 523 K HA -0.145 4.175 4.320 -0.001 0.000 0.204 523 K C 1.595 178.252 176.600 0.096 0.000 1.050 523 K CA 1.214 57.538 56.287 0.062 0.000 0.942 523 K CB 0.208 32.743 32.500 0.058 0.000 0.724 523 K HN -0.010 nan 8.250 nan 0.000 0.446 524 D N 0.660 121.107 120.400 0.078 0.000 2.178 524 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 524 D C 1.775 178.102 176.300 0.043 0.000 0.980 524 D CA 0.819 54.866 54.000 0.077 0.000 0.842 524 D CB 0.062 40.845 40.800 -0.030 0.000 0.948 524 D HN 0.169 nan 8.370 nan 0.000 0.472 525 L N 0.982 122.221 121.223 0.027 0.000 2.072 525 L HA -0.114 4.225 4.340 -0.001 0.000 0.205 525 L C 2.405 179.319 176.870 0.074 0.000 1.079 525 L CA 1.555 56.410 54.840 0.025 0.000 0.752 525 L CB -0.721 41.347 42.059 0.015 0.000 0.906 525 L HN -0.020 nan 8.230 nan 0.000 0.436 526 S N -1.110 114.639 115.700 0.082 0.000 2.368 526 S HA -0.206 4.263 4.470 -0.001 0.000 0.225 526 S C 1.694 176.360 174.600 0.110 0.000 1.030 526 S CA 1.388 59.638 58.200 0.082 0.000 0.999 526 S CB -0.904 62.335 63.200 0.065 0.000 0.844 526 S HN 0.505 nan 8.310 nan 0.000 0.459 527 D N 1.206 121.708 120.400 0.169 0.000 2.178 527 D HA 0.004 4.644 4.640 -0.001 0.000 0.201 527 D C 1.763 178.238 176.300 0.292 0.000 0.980 527 D CA 0.749 54.868 54.000 0.198 0.000 0.842 527 D CB -0.367 40.606 40.800 0.288 0.000 0.948 527 D HN 0.338 nan 8.370 nan 0.000 0.472 528 L N -0.001 121.448 121.223 0.377 0.000 2.068 528 L HA 0.021 4.360 4.340 -0.001 0.000 0.204 528 L C 1.793 178.758 176.870 0.158 0.000 1.076 528 L CA 1.202 56.241 54.840 0.332 0.000 0.753 528 L CB -0.439 41.706 42.059 0.143 0.000 0.910 528 L HN -0.064 nan 8.230 nan 0.000 0.439 529 I N -0.976 119.655 120.570 0.103 0.000 2.286 529 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 529 I C 2.755 178.896 176.117 0.040 0.000 1.115 529 I CA 1.563 62.898 61.300 0.060 0.000 1.392 529 I CB -0.587 37.447 38.000 0.056 0.000 1.065 529 I HN 0.326 nan 8.210 nan 0.000 0.418 530 S N -0.128 115.600 115.700 0.048 0.000 2.355 530 S HA -0.247 4.223 4.470 -0.001 0.000 0.222 530 S C 2.161 176.758 174.600 -0.005 0.000 1.031 530 S CA 1.617 59.825 58.200 0.013 0.000 0.993 530 S CB -0.307 62.896 63.200 0.005 0.000 0.859 530 S HN 0.545 nan 8.310 nan 0.000 0.453 531 E N 0.123 120.333 120.200 0.017 0.000 2.118 531 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 531 E C 2.112 178.701 176.600 -0.019 0.000 0.992 531 E CA 1.371 57.778 56.400 0.012 0.000 0.804 531 E CB -0.254 29.473 29.700 0.045 0.000 0.741 531 E HN 0.657 nan 8.360 nan 0.000 0.458 532 M N 0.366 119.951 119.600 -0.024 0.000 2.077 532 M HA -0.165 4.315 4.480 -0.001 0.000 0.261 532 M C 1.874 178.072 176.300 -0.170 0.000 1.070 532 M CA 1.559 56.800 55.300 -0.098 0.000 1.125 532 M CB 0.060 32.622 32.600 -0.063 0.000 1.339 532 M HN -0.023 nan 8.290 nan 0.000 0.409 533 E N 0.201 120.335 120.200 -0.111 0.000 2.153 533 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 533 E C 1.810 178.337 176.600 -0.122 0.000 0.988 533 E CA 1.379 57.709 56.400 -0.115 0.000 0.811 533 E CB -0.534 29.133 29.700 -0.054 0.000 0.746 533 E HN 0.523 nan 8.360 nan 0.000 0.466 534 M N -0.025 119.515 119.600 -0.100 0.000 2.086 534 M HA -0.055 4.425 4.480 -0.001 0.000 0.261 534 M C 2.044 178.242 176.300 -0.169 0.000 1.067 534 M CA 1.439 56.681 55.300 -0.098 0.000 1.116 534 M CB -0.207 32.359 32.600 -0.057 0.000 1.348 534 M HN -0.012 nan 8.290 nan 0.000 0.407 535 M N -0.687 118.778 119.600 -0.225 0.000 2.549 535 M HA -0.178 4.301 4.480 -0.001 0.000 0.260 535 M C 1.662 177.781 176.300 -0.302 0.000 1.076 535 M CA 1.183 56.292 55.300 -0.319 0.000 1.090 535 M CB -0.288 32.129 32.600 -0.304 0.000 1.418 535 M HN 0.247 nan 8.290 nan 0.000 0.486 536 K N 0.090 120.312 120.400 -0.297 0.000 2.098 536 K HA 0.037 4.357 4.320 -0.001 0.000 0.203 536 K C 1.884 178.436 176.600 -0.080 0.000 1.051 536 K CA 1.070 57.201 56.287 -0.260 0.000 0.957 536 K CB 0.029 32.361 32.500 -0.280 0.000 0.738 536 K HN 0.320 nan 8.250 nan 0.000 0.447 537 M N 0.709 120.261 119.600 -0.080 0.000 2.077 537 M HA -0.128 4.352 4.480 -0.001 0.000 0.261 537 M C 2.187 178.477 176.300 -0.017 0.000 1.070 537 M CA 1.584 56.864 55.300 -0.035 0.000 1.125 537 M CB -0.470 32.109 32.600 -0.034 0.000 1.339 537 M HN 0.065 nan 8.290 nan 0.000 0.409 538 I N 0.194 120.725 120.570 -0.064 0.000 2.185 538 I HA -0.253 3.917 4.170 -0.001 0.000 0.246 538 I C 1.452 177.606 176.117 0.062 0.000 1.088 538 I CA 1.381 62.641 61.300 -0.068 0.000 1.347 538 I CB -1.039 36.844 38.000 -0.194 0.000 1.041 538 I HN 0.593 nan 8.210 nan 0.000 0.415 539 G N 1.018 109.863 108.800 0.075 0.000 2.512 539 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.210 539 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.210 539 G C -0.565 174.434 174.900 0.166 0.000 1.295 539 G CA -0.059 45.148 45.100 0.179 0.000 0.934 539 G HN 0.454 nan 8.290 nan 0.000 0.554 540 K N -0.157 120.337 120.400 0.156 0.000 2.376 540 K HA 0.738 5.058 4.320 -0.001 0.000 0.257 540 K C -0.777 175.740 176.600 -0.138 0.000 0.939 540 K CA -1.045 55.264 56.287 0.035 0.000 0.809 540 K CB 2.354 34.885 32.500 0.051 0.000 1.121 540 K HN 0.888 nan 8.250 nan 0.000 0.425 541 H N 2.194 121.063 119.070 -0.334 0.000 2.895 541 H HA 0.174 4.730 4.556 -0.000 0.000 0.373 541 H C -0.357 174.813 175.328 -0.263 0.000 1.174 541 H CA -0.647 55.086 56.048 -0.524 0.000 1.144 541 H CB 2.557 31.715 29.762 -1.006 0.000 1.793 541 H HN 0.809 nan 8.280 nan 0.000 0.551 542 K N 2.086 122.019 120.400 -0.777 0.000 2.209 542 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 542 K C -0.034 176.519 176.600 -0.078 0.000 1.048 542 K CA 1.397 57.464 56.287 -0.366 0.000 0.940 542 K CB 0.156 32.413 32.500 -0.405 0.000 0.729 542 K HN 0.424 nan 8.250 nan 0.000 0.451 543 N N 0.691 119.535 118.700 0.240 0.000 2.453 543 N HA 0.214 4.954 4.740 -0.001 0.000 0.270 543 N C -1.032 174.569 175.510 0.151 0.000 1.195 543 N CA -0.186 52.974 53.050 0.185 0.000 0.902 543 N CB 0.440 39.026 38.487 0.165 0.000 1.186 543 N HN 0.245 nan 8.380 nan 0.000 0.510 544 I N -4.324 116.331 120.570 0.142 0.000 2.918 544 I HA 0.477 4.646 4.170 -0.001 0.000 0.301 544 I C -1.090 175.100 176.117 0.121 0.000 1.312 544 I CA -1.114 60.286 61.300 0.166 0.000 1.007 544 I CB 1.621 39.715 38.000 0.157 0.000 1.281 544 I HN -0.274 nan 8.210 nan 0.000 0.440 545 I N 3.988 124.668 120.570 0.183 0.000 2.372 545 I HA 0.157 4.327 4.170 -0.001 0.000 0.298 545 I C -0.032 176.131 176.117 0.076 0.000 1.137 545 I CA 0.209 61.585 61.300 0.128 0.000 1.314 545 I CB -1.219 36.879 38.000 0.164 0.000 1.444 545 I HN 0.627 nan 8.210 nan 0.000 0.541 546 N N 4.957 123.685 118.700 0.048 0.000 2.441 546 N HA 0.119 4.859 4.740 -0.001 0.000 0.251 546 N C -0.165 175.378 175.510 0.054 0.000 1.242 546 N CA -0.388 52.683 53.050 0.035 0.000 0.898 546 N CB 0.614 39.135 38.487 0.058 0.000 1.100 546 N HN 0.404 nan 8.380 nan 0.000 0.443 547 L N 1.836 123.072 121.223 0.021 0.000 2.349 547 L HA 0.226 4.566 4.340 -0.001 0.000 0.275 547 L C 0.163 177.203 176.870 0.283 0.000 1.115 547 L CA 0.402 55.246 54.840 0.006 0.000 0.820 547 L CB 0.373 42.216 42.059 -0.359 0.000 1.135 547 L HN 0.640 nan 8.230 nan 0.000 0.445 548 L N 4.468 125.853 121.223 0.271 0.000 2.701 548 L HA 0.563 4.902 4.340 -0.001 0.000 0.238 548 L C 0.781 177.870 176.870 0.366 0.000 1.106 548 L CA 0.319 55.345 54.840 0.310 0.000 0.898 548 L CB 0.073 42.234 42.059 0.169 0.000 1.188 548 L HN 0.872 nan 8.230 nan 0.000 0.508 549 G N -0.115 108.923 108.800 0.396 0.000 2.356 549 G HA2 0.515 4.474 3.960 -0.001 0.000 0.300 549 G HA3 0.515 4.474 3.960 -0.001 0.000 0.300 549 G C -2.123 172.918 174.900 0.235 0.000 1.331 549 G CA -0.058 45.270 45.100 0.381 0.000 0.905 549 G HN 0.137 nan 8.290 nan 0.000 0.587 550 A N -1.660 121.287 122.820 0.212 0.000 2.612 550 A HA 0.701 5.020 4.320 -0.001 0.000 0.293 550 A C -0.944 176.720 177.584 0.133 0.000 1.075 550 A CA -0.060 52.071 52.037 0.156 0.000 0.680 550 A CB 1.150 20.217 19.000 0.111 0.000 1.279 550 A HN 1.919 nan 8.150 nan 0.000 0.411 551 C N 1.927 121.298 119.300 0.119 0.000 2.291 551 C HA 0.644 5.103 4.460 -0.001 0.000 0.322 551 C C 1.529 176.505 174.990 -0.023 0.000 1.205 551 C CA 0.310 59.355 59.018 0.045 0.000 1.495 551 C CB -0.319 27.441 27.740 0.034 0.000 2.127 551 C HN 1.040 nan 8.230 nan 0.000 0.452 552 T N -1.120 113.425 114.554 -0.015 0.000 3.028 552 T HA -0.034 4.316 4.350 -0.001 0.000 0.250 552 T C 1.533 176.202 174.700 -0.052 0.000 0.979 552 T CA 0.230 62.309 62.100 -0.035 0.000 1.004 552 T CB -0.141 68.724 68.868 -0.005 0.000 1.120 552 T HN 0.387 nan 8.240 nan 0.000 0.482 553 Q N 1.828 121.605 119.800 -0.037 0.000 2.062 553 Q HA 0.052 4.391 4.340 -0.001 0.000 0.209 553 Q C 0.418 176.383 176.000 -0.060 0.000 0.996 553 Q CA 1.636 57.413 55.803 -0.044 0.000 0.859 553 Q CB -0.405 28.315 28.738 -0.029 0.000 0.920 553 Q HN 0.599 nan 8.270 nan 0.000 0.415 554 D N -1.653 118.706 120.400 -0.068 0.000 2.787 554 D HA 0.473 5.112 4.640 -0.001 0.000 0.246 554 D C 0.036 176.270 176.300 -0.109 0.000 1.150 554 D CA 0.834 54.788 54.000 -0.076 0.000 0.864 554 D CB 1.520 42.285 40.800 -0.057 0.000 1.481 554 D HN 0.250 nan 8.370 nan 0.000 0.509 555 G N 3.387 112.119 108.800 -0.114 0.000 2.587 555 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.212 555 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.212 555 G C -2.428 172.347 174.900 -0.209 0.000 1.327 555 G CA -0.637 44.370 45.100 -0.154 0.000 0.898 555 G HN 0.508 nan 8.290 nan 0.000 0.551 556 P HA 0.461 nan 4.420 nan 0.000 0.271 556 P C -0.235 176.796 177.300 -0.449 0.000 1.218 556 P CA -0.443 62.461 63.100 -0.327 0.000 0.780 556 P CB 1.236 32.753 31.700 -0.305 0.000 0.901 557 L N 4.363 125.471 121.223 -0.191 0.000 2.418 557 L HA 0.172 4.512 4.340 -0.001 0.000 0.274 557 L C -0.961 175.979 176.870 0.116 0.000 1.135 557 L CA -0.189 54.604 54.840 -0.077 0.000 0.870 557 L CB -1.042 41.013 42.059 -0.008 0.000 1.154 557 L HN 0.265 nan 8.230 nan 0.000 0.462 558 Y N 4.708 125.009 120.300 0.002 0.000 2.328 558 Y HA 0.502 5.052 4.550 -0.001 0.000 0.336 558 Y C -0.324 175.591 175.900 0.024 0.000 0.960 558 Y CA -1.499 56.606 58.100 0.009 0.000 1.134 558 Y CB 1.952 40.419 38.460 0.011 0.000 1.166 558 Y HN 0.219 nan 8.280 nan 0.000 0.464 559 V N 6.221 126.244 119.914 0.181 0.000 2.311 559 V HA 0.283 4.402 4.120 -0.001 0.000 0.275 559 V C -0.013 176.135 176.094 0.090 0.000 1.022 559 V CA -0.597 61.772 62.300 0.114 0.000 0.830 559 V CB 0.834 32.718 31.823 0.101 0.000 1.012 559 V HN 0.596 nan 8.190 nan 0.000 0.452 560 I N 6.486 127.113 120.570 0.096 0.000 2.325 560 I HA 0.510 4.680 4.170 -0.001 0.000 0.291 560 I C 0.128 176.301 176.117 0.094 0.000 1.019 560 I CA -0.201 61.151 61.300 0.086 0.000 1.302 560 I CB 1.254 39.315 38.000 0.101 0.000 1.401 560 I HN 0.542 nan 8.210 nan 0.000 0.485 561 V N 1.724 121.692 119.914 0.090 0.000 3.158 561 V HA 0.533 4.652 4.120 -0.001 0.000 0.311 561 V C -0.219 175.942 176.094 0.113 0.000 1.181 561 V CA -1.133 61.226 62.300 0.097 0.000 1.054 561 V CB 1.526 33.406 31.823 0.095 0.000 1.085 561 V HN 0.630 nan 8.190 nan 0.000 0.446 562 E N 0.542 120.807 120.200 0.109 0.000 2.415 562 E HA 0.135 4.484 4.350 -0.001 0.000 0.262 562 E C -1.496 175.200 176.600 0.159 0.000 1.038 562 E CA 0.100 56.569 56.400 0.116 0.000 0.921 562 E CB 0.584 30.331 29.700 0.078 0.000 0.950 562 E HN 0.674 nan 8.360 nan 0.000 0.438 563 Y N 1.280 121.596 120.300 0.027 0.000 2.320 563 Y HA 0.417 4.967 4.550 -0.001 0.000 0.334 563 Y C -0.778 175.133 175.900 0.019 0.000 1.055 563 Y CA -1.287 56.826 58.100 0.022 0.000 1.143 563 Y CB 1.000 39.470 38.460 0.016 0.000 1.193 563 Y HN 0.433 nan 8.280 nan 0.000 0.477 564 A N 4.145 126.663 122.820 -0.502 0.000 2.277 564 A HA 0.415 4.734 4.320 -0.001 0.000 0.318 564 A C 0.566 177.655 177.584 -0.824 0.000 1.339 564 A CA -0.085 51.643 52.037 -0.515 0.000 0.875 564 A CB -0.082 18.794 19.000 -0.207 0.000 1.158 564 A HN 0.943 nan 8.150 nan 0.000 0.514 565 S N 1.850 117.057 115.700 -0.822 0.000 2.603 565 S HA 0.005 4.474 4.470 -0.001 0.000 0.229 565 S C 0.783 175.288 174.600 -0.160 0.000 0.972 565 S CA 0.701 58.592 58.200 -0.515 0.000 0.935 565 S CB -0.210 62.835 63.200 -0.258 0.000 0.769 565 S HN 0.672 nan 8.310 nan 0.000 0.536 566 K N 1.058 121.388 120.400 -0.117 0.000 2.438 566 K HA 0.379 4.698 4.320 -0.001 0.000 0.205 566 K C 1.046 177.682 176.600 0.060 0.000 1.033 566 K CA 0.162 56.467 56.287 0.030 0.000 1.089 566 K CB 0.740 33.319 32.500 0.132 0.000 0.857 566 K HN 0.427 nan 8.250 nan 0.000 0.522 567 G N 2.888 111.688 108.800 -0.001 0.000 2.598 567 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.244 567 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.244 567 G C -0.479 174.428 174.900 0.012 0.000 1.302 567 G CA -0.073 45.041 45.100 0.024 0.000 0.903 567 G HN 0.510 nan 8.290 nan 0.000 0.575 568 N N -0.577 118.138 118.700 0.026 0.000 2.476 568 N HA 0.528 5.268 4.740 -0.001 0.000 0.275 568 N C 1.231 176.757 175.510 0.027 0.000 1.190 568 N CA -0.140 52.912 53.050 0.003 0.000 0.977 568 N CB 1.099 39.584 38.487 -0.003 0.000 1.200 568 N HN 0.897 nan 8.380 nan 0.000 0.515 569 L N 0.344 121.556 121.223 -0.018 0.000 2.079 569 L HA -0.076 4.264 4.340 -0.001 0.000 0.210 569 L C 2.480 179.388 176.870 0.064 0.000 1.081 569 L CA 1.710 56.542 54.840 -0.014 0.000 0.752 569 L CB -0.795 41.226 42.059 -0.064 0.000 0.896 569 L HN 0.838 nan 8.230 nan 0.000 0.433 570 R N -0.396 120.134 120.500 0.050 0.000 2.070 570 R HA -0.194 4.146 4.340 -0.001 0.000 0.233 570 R C 2.091 178.438 176.300 0.078 0.000 1.137 570 R CA 2.031 58.172 56.100 0.068 0.000 0.945 570 R CB -0.349 29.988 30.300 0.061 0.000 0.845 570 R HN 0.518 nan 8.270 nan 0.000 0.430 571 E N -0.397 119.847 120.200 0.075 0.000 2.017 571 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 571 E C 1.905 178.553 176.600 0.079 0.000 0.997 571 E CA 1.677 58.116 56.400 0.065 0.000 0.804 571 E CB -0.502 29.233 29.700 0.058 0.000 0.757 571 E HN 0.409 nan 8.360 nan 0.000 0.448 572 Y N 1.796 122.083 120.300 -0.021 0.000 2.096 572 Y HA -0.326 4.224 4.550 -0.001 0.000 0.278 572 Y C 2.035 177.914 175.900 -0.034 0.000 1.192 572 Y CA 1.757 59.839 58.100 -0.030 0.000 1.143 572 Y CB -0.225 38.213 38.460 -0.037 0.000 0.963 572 Y HN -0.026 nan 8.280 nan 0.000 0.505 573 L N -0.273 121.068 121.223 0.198 0.000 2.027 573 L HA -0.258 4.082 4.340 -0.001 0.000 0.206 573 L C 2.484 179.338 176.870 -0.028 0.000 1.074 573 L CA 1.758 56.647 54.840 0.081 0.000 0.745 573 L CB -0.715 41.395 42.059 0.084 0.000 0.898 573 L HN 0.331 nan 8.230 nan 0.000 0.433 574 Q N -0.283 119.514 119.800 -0.006 0.000 2.291 574 Q HA -0.131 4.209 4.340 -0.001 0.000 0.205 574 Q C 2.277 178.247 176.000 -0.051 0.000 0.970 574 Q CA 1.231 57.023 55.803 -0.018 0.000 0.876 574 Q CB -0.162 28.583 28.738 0.013 0.000 0.935 574 Q HN 0.539 nan 8.270 nan 0.000 0.455 575 A N 0.960 123.728 122.820 -0.086 0.000 1.970 575 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 575 A C 0.955 178.448 177.584 -0.152 0.000 1.170 575 A CA 0.427 52.396 52.037 -0.113 0.000 0.645 575 A CB 0.100 19.017 19.000 -0.139 0.000 0.816 575 A HN 0.112 nan 8.150 nan 0.000 0.447 576 R N -0.140 120.237 120.500 -0.205 0.000 2.596 576 R HA 0.432 4.771 4.340 -0.001 0.000 0.267 576 R C -0.332 175.867 176.300 -0.169 0.000 1.026 576 R CA -0.552 55.424 56.100 -0.206 0.000 1.087 576 R CB 0.857 30.989 30.300 -0.281 0.000 1.132 576 R HN 0.387 nan 8.270 nan 0.000 0.531 577 E N 2.081 122.177 120.200 -0.172 0.000 2.316 577 E HA 0.129 4.478 4.350 -0.001 0.000 0.275 577 E C -2.168 174.248 176.600 -0.307 0.000 1.029 577 E CA -1.943 54.321 56.400 -0.227 0.000 0.871 577 E CB 0.841 30.444 29.700 -0.162 0.000 1.022 577 E HN 0.205 nan 8.360 nan 0.000 0.418 578 P HA -0.049 nan 4.420 nan 0.000 0.269 578 P C -2.275 174.816 177.300 -0.348 0.000 1.211 578 P CA -0.738 62.085 63.100 -0.462 0.000 0.781 578 P CB 0.221 31.529 31.700 -0.653 0.000 0.877 579 P HA -0.068 nan 4.420 nan 0.000 0.218 579 P C 0.651 178.006 177.300 0.091 0.000 1.149 579 P CA 1.149 64.250 63.100 0.002 0.000 0.817 579 P CB -0.290 31.433 31.700 0.039 0.000 0.785 580 G N 0.176 109.094 108.800 0.197 0.000 2.349 580 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.232 580 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.232 580 G C 0.793 175.901 174.900 0.346 0.000 1.240 580 G CA -0.204 45.100 45.100 0.340 0.000 0.870 580 G HN 0.289 nan 8.290 nan 0.000 0.528 581 L N 1.096 122.427 121.223 0.180 0.000 2.313 581 L HA 0.030 4.369 4.340 -0.001 0.000 0.214 581 L C 2.847 179.769 176.870 0.087 0.000 1.119 581 L CA 1.554 56.460 54.840 0.109 0.000 0.809 581 L CB -0.305 41.789 42.059 0.059 0.000 0.933 581 L HN 0.895 nan 8.230 nan 0.000 0.449 582 E N -0.765 119.482 120.200 0.077 0.000 2.209 582 E HA -0.300 4.050 4.350 -0.001 0.000 0.196 582 E C 1.580 178.157 176.600 -0.038 0.000 0.993 582 E CA 1.583 57.999 56.400 0.027 0.000 0.819 582 E CB -0.780 28.806 29.700 -0.191 0.000 0.745 582 E HN 0.613 nan 8.360 nan 0.000 0.477 583 Y N 2.217 122.527 120.300 0.018 0.000 2.574 583 Y HA -0.071 4.479 4.550 -0.001 0.000 0.294 583 Y C 2.601 178.308 175.900 -0.322 0.000 1.142 583 Y CA 1.046 59.122 58.100 -0.040 0.000 1.314 583 Y CB -0.159 38.325 38.460 0.040 0.000 0.991 583 Y HN 0.183 nan 8.280 nan 0.000 0.555 584 S N -1.721 113.765 115.700 -0.357 0.000 2.603 584 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 584 S C 1.209 175.484 174.600 -0.541 0.000 0.972 584 S CA 0.582 58.315 58.200 -0.779 0.000 0.935 584 S CB -0.652 62.232 63.200 -0.526 0.000 0.769 584 S HN 0.471 nan 8.310 nan 0.000 0.536 585 Y N 1.728 121.901 120.300 -0.212 0.000 2.479 585 Y HA 0.316 4.866 4.550 -0.001 0.000 0.283 585 Y C 1.145 176.994 175.900 -0.085 0.000 1.109 585 Y CA -0.571 57.454 58.100 -0.125 0.000 1.239 585 Y CB -0.393 38.001 38.460 -0.110 0.000 1.108 585 Y HN 0.208 nan 8.280 nan 0.000 0.548 586 N N 2.047 120.789 118.700 0.071 0.000 2.292 586 N HA -0.089 4.651 4.740 -0.001 0.000 0.242 586 N C -1.721 173.832 175.510 0.072 0.000 1.243 586 N CA -0.187 52.908 53.050 0.075 0.000 0.851 586 N CB 0.242 38.796 38.487 0.112 0.000 1.093 586 N HN 0.075 nan 8.380 nan 0.000 0.450 587 P HA -0.117 nan 4.420 nan 0.000 0.215 587 P C 0.106 177.451 177.300 0.075 0.000 1.157 587 P CA 1.389 64.524 63.100 0.059 0.000 0.874 587 P CB 0.121 31.849 31.700 0.047 0.000 0.790 588 S N -0.703 115.050 115.700 0.088 0.000 2.457 588 S HA 0.471 4.940 4.470 -0.001 0.000 0.289 588 S C -0.627 174.076 174.600 0.172 0.000 1.163 588 S CA -0.430 57.828 58.200 0.097 0.000 1.078 588 S CB 0.482 63.722 63.200 0.068 0.000 0.987 588 S HN 0.165 nan 8.310 nan 0.000 0.482 589 H N 1.708 120.790 119.070 0.020 0.000 3.029 589 H HA 0.462 5.018 4.556 -0.001 0.000 0.358 589 H C -1.462 173.867 175.328 0.000 0.000 1.129 589 H CA -0.553 55.506 56.048 0.019 0.000 1.230 589 H CB 1.479 31.254 29.762 0.021 0.000 1.827 589 H HN 0.629 nan 8.280 nan 0.000 0.530 590 N N 5.893 124.279 118.700 -0.524 0.000 3.012 590 N HA 0.164 4.904 4.740 -0.001 0.000 0.270 590 N C -2.088 173.082 175.510 -0.567 0.000 1.469 590 N CA -2.013 50.798 53.050 -0.397 0.000 0.928 590 N CB 1.121 39.477 38.487 -0.219 0.000 1.219 590 N HN 0.509 nan 8.380 nan 0.000 0.492 591 P HA -0.107 nan 4.420 nan 0.000 0.223 591 P C 0.324 177.533 177.300 -0.151 0.000 1.144 591 P CA 1.188 64.089 63.100 -0.331 0.000 0.783 591 P CB 0.578 32.236 31.700 -0.070 0.000 0.771 592 E N -0.479 119.634 120.200 -0.144 0.000 2.415 592 E HA -0.011 4.339 4.350 -0.001 0.000 0.197 592 E C 0.656 177.205 176.600 -0.085 0.000 1.007 592 E CA 0.256 56.605 56.400 -0.085 0.000 0.890 592 E CB 0.201 29.862 29.700 -0.065 0.000 0.891 592 E HN 0.126 nan 8.360 nan 0.000 0.496 593 E N 1.611 121.739 120.200 -0.120 0.000 3.896 593 E HA 0.087 4.437 4.350 -0.001 0.000 0.217 593 E C -1.222 175.301 176.600 -0.128 0.000 1.150 593 E CA -0.142 56.194 56.400 -0.107 0.000 1.338 593 E CB 0.301 29.939 29.700 -0.105 0.000 1.242 593 E HN -0.045 nan 8.360 nan 0.000 0.435 594 Q N 1.958 121.691 119.800 -0.112 0.000 2.340 594 Q HA 0.385 4.724 4.340 -0.001 0.000 0.268 594 Q C -0.614 175.350 176.000 -0.060 0.000 1.031 594 Q CA -0.848 54.894 55.803 -0.102 0.000 0.804 594 Q CB 1.179 29.865 28.738 -0.086 0.000 1.286 594 Q HN 0.347 nan 8.270 nan 0.000 0.448 595 L N 2.078 123.262 121.223 -0.065 0.000 2.492 595 L HA 0.121 4.460 4.340 -0.001 0.000 0.280 595 L C 0.413 177.283 176.870 -0.001 0.000 1.240 595 L CA 0.406 55.233 54.840 -0.022 0.000 0.831 595 L CB 0.461 42.505 42.059 -0.024 0.000 1.100 595 L HN 0.798 nan 8.230 nan 0.000 0.505 596 S N -0.879 114.836 115.700 0.026 0.000 2.661 596 S HA 0.338 4.807 4.470 -0.001 0.000 0.285 596 S C 0.485 175.121 174.600 0.061 0.000 1.138 596 S CA -0.527 57.696 58.200 0.037 0.000 0.855 596 S CB 1.630 64.849 63.200 0.031 0.000 1.136 596 S HN 0.468 nan 8.310 nan 0.000 0.484 597 S N 0.855 116.592 115.700 0.062 0.000 2.374 597 S HA -0.150 4.320 4.470 -0.001 0.000 0.227 597 S C 1.736 176.392 174.600 0.092 0.000 1.037 597 S CA 1.790 60.039 58.200 0.082 0.000 1.024 597 S CB -0.570 62.659 63.200 0.047 0.000 0.861 597 S HN 0.794 nan 8.310 nan 0.000 0.456 598 K N 0.914 121.351 120.400 0.061 0.000 2.148 598 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 598 K C 1.272 177.911 176.600 0.064 0.000 1.050 598 K CA 1.418 57.737 56.287 0.054 0.000 0.942 598 K CB -0.078 32.441 32.500 0.031 0.000 0.724 598 K HN 0.228 nan 8.250 nan 0.000 0.446 599 D N 0.957 121.395 120.400 0.064 0.000 2.097 599 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 599 D C 2.045 178.383 176.300 0.063 0.000 0.984 599 D CA 1.133 55.170 54.000 0.063 0.000 0.826 599 D CB -0.074 40.765 40.800 0.066 0.000 0.973 599 D HN 0.240 nan 8.370 nan 0.000 0.460 600 L N 0.640 121.912 121.223 0.081 0.000 2.027 600 L HA -0.137 4.202 4.340 -0.001 0.000 0.206 600 L C 2.692 179.606 176.870 0.075 0.000 1.074 600 L CA 0.639 55.502 54.840 0.037 0.000 0.745 600 L CB -0.600 41.536 42.059 0.127 0.000 0.898 600 L HN -0.093 nan 8.230 nan 0.000 0.433 601 V N -0.834 119.210 119.914 0.217 0.000 2.332 601 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 601 V C 2.737 178.938 176.094 0.179 0.000 1.055 601 V CA 2.121 64.567 62.300 0.244 0.000 1.038 601 V CB -0.509 31.425 31.823 0.184 0.000 0.651 601 V HN 0.433 nan 8.190 nan 0.000 0.450 602 S N -1.318 114.458 115.700 0.127 0.000 2.368 602 S HA -0.238 4.232 4.470 -0.001 0.000 0.225 602 S C 2.083 176.775 174.600 0.153 0.000 1.030 602 S CA 1.964 60.248 58.200 0.140 0.000 0.999 602 S CB -0.506 62.745 63.200 0.085 0.000 0.844 602 S HN 0.700 nan 8.310 nan 0.000 0.459 603 C N 1.485 120.824 119.300 0.065 0.000 2.413 603 C HA -0.011 4.449 4.460 -0.001 0.000 0.276 603 C C 3.057 178.075 174.990 0.048 0.000 1.236 603 C CA 0.671 59.692 59.018 0.005 0.000 1.735 603 C CB -1.718 25.974 27.740 -0.080 0.000 2.031 603 C HN 0.725 nan 8.230 nan 0.000 0.474 604 A N -0.573 122.285 122.820 0.064 0.000 1.908 604 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 604 A C 2.010 179.787 177.584 0.322 0.000 1.181 604 A CA 2.051 54.180 52.037 0.154 0.000 0.627 604 A CB -1.033 18.068 19.000 0.168 0.000 0.818 604 A HN 0.692 nan 8.150 nan 0.000 0.445 605 Y N 0.657 121.056 120.300 0.165 0.000 2.114 605 Y HA -0.264 4.285 4.550 -0.001 0.000 0.284 605 Y C 2.538 178.505 175.900 0.110 0.000 1.143 605 Y CA 2.293 60.477 58.100 0.140 0.000 1.135 605 Y CB -0.612 37.905 38.460 0.095 0.000 0.980 605 Y HN 0.455 nan 8.280 nan 0.000 0.499 606 Q N -0.558 119.239 119.800 -0.005 0.000 2.077 606 Q HA -0.209 4.131 4.340 -0.001 0.000 0.206 606 Q C 2.328 178.266 176.000 -0.102 0.000 0.989 606 Q CA 2.359 58.093 55.803 -0.116 0.000 0.853 606 Q CB -0.578 28.166 28.738 0.011 0.000 0.907 606 Q HN 0.431 nan 8.270 nan 0.000 0.418 607 V N 1.171 121.091 119.914 0.009 0.000 2.287 607 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 607 V C 2.353 178.453 176.094 0.010 0.000 1.053 607 V CA 1.934 64.264 62.300 0.050 0.000 1.027 607 V CB -1.140 30.785 31.823 0.170 0.000 0.646 607 V HN 0.423 nan 8.190 nan 0.000 0.447 608 A N 0.058 122.919 122.820 0.068 0.000 1.940 608 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 608 A C 2.305 179.734 177.584 -0.259 0.000 1.176 608 A CA 2.178 54.100 52.037 -0.192 0.000 0.631 608 A CB -0.551 18.330 19.000 -0.198 0.000 0.814 608 A HN 0.450 nan 8.150 nan 0.000 0.446 609 R N -0.097 120.209 120.500 -0.324 0.000 2.096 609 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 609 R C 2.121 178.251 176.300 -0.282 0.000 1.127 609 R CA 1.804 57.704 56.100 -0.333 0.000 0.968 609 R CB -1.073 28.934 30.300 -0.488 0.000 0.861 609 R HN 0.418 nan 8.270 nan 0.000 0.440 610 G N -0.539 108.099 108.800 -0.270 0.000 2.403 610 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.216 610 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.216 610 G C 1.251 175.940 174.900 -0.352 0.000 1.154 610 G CA 0.512 45.401 45.100 -0.352 0.000 0.784 610 G HN 0.160 nan 8.290 nan 0.000 0.538 611 M N 0.692 120.029 119.600 -0.438 0.000 2.175 611 M HA 0.023 4.503 4.480 -0.001 0.000 0.264 611 M C 2.218 178.037 176.300 -0.801 0.000 1.063 611 M CA 0.921 55.753 55.300 -0.779 0.000 1.119 611 M CB -0.942 30.799 32.600 -1.432 0.000 1.377 611 M HN 0.470 nan 8.290 nan 0.000 0.415 612 E N -0.546 119.346 120.200 -0.514 0.000 2.085 612 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 612 E C 2.064 178.533 176.600 -0.218 0.000 0.994 612 E CA 1.370 57.623 56.400 -0.244 0.000 0.801 612 E CB -0.261 29.375 29.700 -0.106 0.000 0.743 612 E HN 0.466 nan 8.360 nan 0.000 0.453 613 Y N 1.437 121.521 120.300 -0.359 0.000 2.097 613 Y HA -0.255 4.295 4.550 -0.001 0.000 0.282 613 Y C 2.097 177.851 175.900 -0.244 0.000 1.152 613 Y CA 1.967 59.880 58.100 -0.312 0.000 1.136 613 Y CB -0.498 37.632 38.460 -0.550 0.000 0.975 613 Y HN 0.031 nan 8.280 nan 0.000 0.498 614 L N -0.247 120.804 121.223 -0.286 0.000 2.013 614 L HA -0.325 4.014 4.340 -0.001 0.000 0.212 614 L C 2.794 179.476 176.870 -0.315 0.000 1.073 614 L CA 1.467 56.151 54.840 -0.260 0.000 0.753 614 L CB -1.216 40.797 42.059 -0.077 0.000 0.890 614 L HN 0.378 nan 8.230 nan 0.000 0.432 615 A N 0.162 122.749 122.820 -0.388 0.000 1.908 615 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 615 A C 2.510 179.803 177.584 -0.485 0.000 1.181 615 A CA 2.171 53.816 52.037 -0.653 0.000 0.627 615 A CB -0.768 17.906 19.000 -0.544 0.000 0.818 615 A HN 0.564 nan 8.150 nan 0.000 0.445 616 S N -0.977 114.505 115.700 -0.364 0.000 2.447 616 S HA -0.066 4.403 4.470 -0.001 0.000 0.233 616 S C 1.537 175.954 174.600 -0.304 0.000 1.006 616 S CA 1.265 59.296 58.200 -0.283 0.000 0.957 616 S CB -0.139 62.920 63.200 -0.235 0.000 0.773 616 S HN 0.413 nan 8.310 nan 0.000 0.507 617 K N 0.592 120.758 120.400 -0.389 0.000 2.404 617 K HA 0.224 4.544 4.320 -0.001 0.000 0.194 617 K C -0.215 176.184 176.600 -0.336 0.000 1.023 617 K CA 0.033 56.127 56.287 -0.322 0.000 1.094 617 K CB 0.036 32.305 32.500 -0.385 0.000 0.841 617 K HN 0.228 nan 8.250 nan 0.000 0.523 618 K N -0.205 120.017 120.400 -0.296 0.000 3.162 618 K HA -0.169 4.150 4.320 -0.001 0.000 0.268 618 K C -0.551 176.018 176.600 -0.051 0.000 1.062 618 K CA 0.332 56.499 56.287 -0.201 0.000 0.769 618 K CB -2.359 29.712 32.500 -0.715 0.000 1.274 618 K HN 0.386 nan 8.250 nan 0.000 0.478 619 C N 0.150 119.506 119.300 0.094 0.000 2.507 619 C HA 0.769 5.228 4.460 -0.001 0.000 0.319 619 C C -0.107 175.009 174.990 0.209 0.000 1.208 619 C CA -1.071 58.005 59.018 0.096 0.000 1.619 619 C CB 0.750 28.512 27.740 0.037 0.000 2.230 619 C HN 0.442 nan 8.230 nan 0.000 0.492 620 I N 5.761 126.389 120.570 0.097 0.000 2.382 620 I HA 0.248 4.418 4.170 -0.001 0.000 0.286 620 I C -0.169 175.986 176.117 0.064 0.000 1.002 620 I CA -0.242 61.125 61.300 0.113 0.000 1.135 620 I CB 0.955 38.954 38.000 -0.002 0.000 1.288 620 I HN 0.721 nan 8.210 nan 0.000 0.448 621 H N 7.689 126.789 119.070 0.049 0.000 2.982 621 H HA 0.232 4.788 4.556 -0.001 0.000 0.261 621 H C 0.772 176.080 175.328 -0.033 0.000 1.603 621 H CA -0.087 55.937 56.048 -0.040 0.000 1.398 621 H CB 0.388 30.097 29.762 -0.089 0.000 1.693 621 H HN 0.542 nan 8.280 nan 0.000 0.535 622 R N 1.669 122.103 120.500 -0.111 0.000 2.421 622 R HA -0.118 4.222 4.340 -0.001 0.000 0.208 622 R C -0.202 176.130 176.300 0.052 0.000 1.103 622 R CA 0.818 56.859 56.100 -0.098 0.000 1.065 622 R CB 0.126 30.105 30.300 -0.535 0.000 0.839 622 R HN 0.391 nan 8.270 nan 0.000 0.480 623 D N 0.136 120.605 120.400 0.114 0.000 2.849 623 D HA 0.075 4.715 4.640 -0.001 0.000 0.314 623 D C -1.507 174.929 176.300 0.226 0.000 1.210 623 D CA -0.412 53.656 54.000 0.114 0.000 0.756 623 D CB 0.376 41.129 40.800 -0.079 0.000 1.222 623 D HN -0.110 nan 8.370 nan 0.000 0.521 624 L N 1.891 123.260 121.223 0.243 0.000 2.283 624 L HA 0.760 5.100 4.340 -0.001 0.000 0.287 624 L C -0.680 176.227 176.870 0.062 0.000 1.073 624 L CA 0.079 54.954 54.840 0.059 0.000 0.822 624 L CB 0.345 42.493 42.059 0.147 0.000 1.186 624 L HN 0.265 nan 8.230 nan 0.000 0.436 625 A N 3.868 126.623 122.820 -0.108 0.000 2.587 625 A HA 0.758 5.078 4.320 -0.001 0.000 0.293 625 A C 0.719 178.240 177.584 -0.104 0.000 1.087 625 A CA -0.144 51.776 52.037 -0.196 0.000 0.692 625 A CB 0.995 19.530 19.000 -0.774 0.000 1.291 625 A HN 0.913 nan 8.150 nan 0.000 0.407 626 A N 0.655 123.482 122.820 0.011 0.000 1.986 626 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 626 A C 1.939 179.495 177.584 -0.046 0.000 1.171 626 A CA 2.114 54.156 52.037 0.009 0.000 0.640 626 A CB -0.617 18.437 19.000 0.092 0.000 0.811 626 A HN 1.016 nan 8.150 nan 0.000 0.451 627 R N -0.863 119.581 120.500 -0.094 0.000 2.237 627 R HA 0.032 4.371 4.340 -0.001 0.000 0.219 627 R C 0.415 176.653 176.300 -0.104 0.000 1.080 627 R CA 1.362 57.405 56.100 -0.095 0.000 0.995 627 R CB -0.375 29.842 30.300 -0.138 0.000 0.875 627 R HN 0.331 nan 8.270 nan 0.000 0.462 628 N N 0.853 119.473 118.700 -0.135 0.000 2.251 628 N HA 0.118 4.857 4.740 -0.001 0.000 0.217 628 N C -1.031 174.397 175.510 -0.135 0.000 1.124 628 N CA 0.096 53.068 53.050 -0.131 0.000 0.843 628 N CB 1.310 39.715 38.487 -0.136 0.000 1.024 628 N HN -0.014 nan 8.380 nan 0.000 0.501 629 V N 1.749 121.599 119.914 -0.106 0.000 2.448 629 V HA 0.445 4.564 4.120 -0.001 0.000 0.295 629 V C 0.079 176.125 176.094 -0.080 0.000 1.025 629 V CA -0.753 61.488 62.300 -0.098 0.000 0.859 629 V CB 2.330 34.095 31.823 -0.097 0.000 0.988 629 V HN -0.018 nan 8.190 nan 0.000 0.431 630 L N 4.596 125.776 121.223 -0.072 0.000 2.331 630 L HA 0.687 5.027 4.340 -0.001 0.000 0.275 630 L C -0.607 176.190 176.870 -0.121 0.000 1.022 630 L CA -0.948 53.846 54.840 -0.076 0.000 0.812 630 L CB 2.034 44.063 42.059 -0.050 0.000 1.257 630 L HN 0.352 nan 8.230 nan 0.000 0.435 631 V N 0.457 120.279 119.914 -0.152 0.000 2.370 631 V HA 0.330 4.449 4.120 -0.001 0.000 0.283 631 V C 0.543 176.544 176.094 -0.155 0.000 1.023 631 V CA -0.667 61.501 62.300 -0.220 0.000 0.857 631 V CB 1.320 32.889 31.823 -0.423 0.000 0.985 631 V HN 0.923 nan 8.190 nan 0.000 0.443 632 T N 0.574 115.044 114.554 -0.140 0.000 2.788 632 T HA 0.247 4.597 4.350 -0.001 0.000 0.280 632 T C 1.060 175.706 174.700 -0.091 0.000 0.984 632 T CA -0.053 61.969 62.100 -0.131 0.000 0.972 632 T CB 1.167 69.977 68.868 -0.098 0.000 1.039 632 T HN 0.600 nan 8.240 nan 0.000 0.530 633 E N 0.373 120.522 120.200 -0.085 0.000 2.130 633 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 633 E C 1.282 177.875 176.600 -0.012 0.000 0.998 633 E CA 1.751 58.130 56.400 -0.035 0.000 0.806 633 E CB -0.388 29.297 29.700 -0.024 0.000 0.738 633 E HN 0.697 nan 8.360 nan 0.000 0.459 634 D N 0.299 120.686 120.400 -0.023 0.000 2.324 634 D HA -0.032 4.608 4.640 -0.001 0.000 0.235 634 D C -0.228 176.061 176.300 -0.019 0.000 1.095 634 D CA 0.193 54.184 54.000 -0.014 0.000 0.871 634 D CB -0.191 40.598 40.800 -0.017 0.000 0.906 634 D HN 0.212 nan 8.370 nan 0.000 0.522 635 N N 0.342 119.023 118.700 -0.032 0.000 2.740 635 N HA -0.147 4.593 4.740 -0.001 0.000 0.248 635 N C -0.741 174.710 175.510 -0.098 0.000 1.062 635 N CA 0.286 53.293 53.050 -0.072 0.000 0.704 635 N CB -1.376 37.108 38.487 -0.006 0.000 0.968 635 N HN 0.114 nan 8.380 nan 0.000 0.547 636 V N 1.439 121.298 119.914 -0.092 0.000 2.394 636 V HA 0.336 4.455 4.120 -0.001 0.000 0.282 636 V C 0.915 176.951 176.094 -0.096 0.000 1.031 636 V CA -0.651 61.605 62.300 -0.074 0.000 0.881 636 V CB 1.718 33.510 31.823 -0.051 0.000 0.982 636 V HN 0.112 nan 8.190 nan 0.000 0.451 637 M N 4.840 124.388 119.600 -0.086 0.000 2.219 637 M HA 0.363 4.843 4.480 -0.001 0.000 0.353 637 M C -0.188 176.083 176.300 -0.048 0.000 1.304 637 M CA 0.533 55.780 55.300 -0.088 0.000 1.115 637 M CB -0.237 32.321 32.600 -0.070 0.000 1.664 637 M HN 0.550 nan 8.290 nan 0.000 0.459 638 K N 3.821 124.193 120.400 -0.046 0.000 2.637 638 K HA 0.525 4.844 4.320 -0.001 0.000 0.248 638 K C -0.903 175.701 176.600 0.007 0.000 0.971 638 K CA -0.490 55.798 56.287 0.001 0.000 0.858 638 K CB 2.032 34.535 32.500 0.006 0.000 1.170 638 K HN 0.596 nan 8.250 nan 0.000 0.443 639 I N 2.589 123.177 120.570 0.030 0.000 2.692 639 I HA 0.138 4.308 4.170 -0.001 0.000 0.284 639 I C 0.479 176.644 176.117 0.080 0.000 1.159 639 I CA 0.342 61.620 61.300 -0.036 0.000 1.423 639 I CB 0.817 38.775 38.000 -0.069 0.000 1.380 639 I HN 0.674 nan 8.210 nan 0.000 0.580 640 A N 3.890 126.658 122.820 -0.086 0.000 2.524 640 A HA 0.565 4.885 4.320 -0.001 0.000 0.286 640 A C -0.845 176.637 177.584 -0.170 0.000 1.203 640 A CA -0.525 51.517 52.037 0.009 0.000 0.736 640 A CB 1.156 20.183 19.000 0.044 0.000 1.322 640 A HN 0.788 nan 8.150 nan 0.000 0.424 641 D N -0.938 119.426 120.400 -0.061 0.000 2.848 641 D HA -0.134 4.506 4.640 -0.001 0.000 0.245 641 D C -0.709 175.371 176.300 -0.367 0.000 1.122 641 D CA 0.837 54.729 54.000 -0.180 0.000 0.769 641 D CB -1.234 39.440 40.800 -0.211 0.000 1.025 641 D HN 0.432 nan 8.370 nan 0.000 0.423 642 F N 0.042 119.886 119.950 -0.175 0.000 2.777 642 F HA 0.282 4.809 4.527 -0.001 0.000 0.291 642 F C 2.219 177.850 175.800 -0.283 0.000 1.187 642 F CA 0.140 57.978 58.000 -0.270 0.000 1.406 642 F CB 0.380 39.303 39.000 -0.129 0.000 0.982 642 F HN 0.251 nan 8.300 nan 0.000 0.509 643 G N -0.285 108.376 108.800 -0.232 0.000 2.421 643 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.217 643 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.217 643 G C 1.325 176.088 174.900 -0.230 0.000 1.143 643 G CA 0.580 45.533 45.100 -0.245 0.000 0.784 643 G HN 0.278 nan 8.290 nan 0.000 0.541 644 L N 0.838 121.878 121.223 -0.305 0.000 2.640 644 L HA 0.485 4.824 4.340 -0.001 0.000 0.230 644 L C 1.613 178.282 176.870 -0.335 0.000 1.123 644 L CA -0.536 54.130 54.840 -0.289 0.000 0.900 644 L CB -0.017 41.864 42.059 -0.296 0.000 1.146 644 L HN 0.170 nan 8.230 nan 0.000 0.484 645 A N 0.407 123.045 122.820 -0.304 0.000 2.483 645 A HA 0.502 4.821 4.320 -0.001 0.000 0.238 645 A C 0.300 177.733 177.584 -0.251 0.000 1.070 645 A CA 0.039 51.928 52.037 -0.246 0.000 0.770 645 A CB 0.197 19.171 19.000 -0.043 0.000 1.008 645 A HN 0.155 nan 8.150 nan 0.000 0.497 646 R N 0.985 121.305 120.500 -0.299 0.000 2.807 646 R HA 0.414 4.754 4.340 -0.001 0.000 0.276 646 R C -1.199 175.017 176.300 -0.140 0.000 0.979 646 R CA -0.825 55.076 56.100 -0.332 0.000 0.928 646 R CB 1.407 31.191 30.300 -0.859 0.000 1.191 646 R HN 0.878 nan 8.270 nan 0.000 0.471 647 D N 1.532 121.907 120.400 -0.042 0.000 2.210 647 D HA 0.321 4.960 4.640 -0.001 0.000 0.249 647 D C 0.089 176.426 176.300 0.063 0.000 1.062 647 D CA -0.284 53.748 54.000 0.052 0.000 0.891 647 D CB 1.076 41.942 40.800 0.111 0.000 1.186 647 D HN 0.452 nan 8.370 nan 0.000 0.432 648 I N 3.065 123.650 120.570 0.025 0.000 3.171 648 I HA 0.015 4.184 4.170 -0.001 0.000 0.329 648 I C 0.608 176.686 176.117 -0.064 0.000 1.522 648 I CA -0.358 60.939 61.300 -0.006 0.000 0.948 648 I CB 0.071 38.038 38.000 -0.056 0.000 1.527 648 I HN 0.363 nan 8.210 nan 0.000 0.547 649 H N 0.606 119.591 119.070 -0.142 0.000 2.353 649 H HA -0.020 4.536 4.556 -0.001 0.000 0.300 649 H C 1.024 176.111 175.328 -0.402 0.000 1.090 649 H CA 1.656 57.508 56.048 -0.326 0.000 1.327 649 H CB 0.152 29.597 29.762 -0.529 0.000 1.383 649 H HN 0.312 nan 8.280 nan 0.000 0.508 650 H N -0.883 118.261 119.070 0.123 0.000 2.505 650 H HA 0.354 4.909 4.556 -0.001 0.000 0.260 650 H C -0.228 175.104 175.328 0.007 0.000 1.168 650 H CA -0.017 56.065 56.048 0.055 0.000 0.945 650 H CB 0.264 30.053 29.762 0.046 0.000 1.800 650 H HN 0.201 nan 8.280 nan 0.000 0.586 651 I N -0.939 119.664 120.570 0.056 0.000 3.174 651 I HA 0.149 4.319 4.170 -0.001 0.000 0.313 651 I C 0.331 176.414 176.117 -0.057 0.000 1.155 651 I CA -0.650 60.631 61.300 -0.032 0.000 0.977 651 I CB 2.592 40.563 38.000 -0.048 0.000 1.248 651 I HN -0.210 nan 8.210 nan 0.000 0.453 652 D N 0.220 120.530 120.400 -0.150 0.000 2.388 652 D HA 0.118 4.757 4.640 -0.001 0.000 0.208 652 D C -1.089 175.248 176.300 0.061 0.000 1.035 652 D CA 1.228 55.199 54.000 -0.048 0.000 0.875 652 D CB 0.553 41.343 40.800 -0.018 0.000 0.984 652 D HN 0.437 nan 8.370 nan 0.000 0.508 653 Y N -2.882 117.444 120.300 0.044 0.000 2.732 653 Y HA 0.413 4.963 4.550 -0.001 0.000 0.342 653 Y C -1.945 174.031 175.900 0.126 0.000 1.203 653 Y CA -1.869 56.273 58.100 0.071 0.000 1.092 653 Y CB 0.265 38.758 38.460 0.057 0.000 1.345 653 Y HN -0.193 nan 8.280 nan 0.000 0.458 654 Y N 2.763 123.251 120.300 0.314 0.000 2.331 654 Y HA 0.491 5.041 4.550 -0.001 0.000 0.338 654 Y C -0.199 175.911 175.900 0.350 0.000 0.992 654 Y CA -0.974 57.262 58.100 0.226 0.000 1.121 654 Y CB 1.312 39.845 38.460 0.121 0.000 1.184 654 Y HN 0.742 nan 8.280 nan 0.000 0.469 655 K N 7.383 127.688 120.400 -0.159 0.000 2.262 655 K HA 0.156 4.476 4.320 -0.001 0.000 0.282 655 K C -0.415 176.102 176.600 -0.139 0.000 1.066 655 K CA -0.556 55.712 56.287 -0.032 0.000 0.901 655 K CB 0.512 33.006 32.500 -0.010 0.000 1.089 655 K HN 0.725 nan 8.250 nan 0.000 0.476 656 K N 2.854 123.353 120.400 0.166 0.000 2.295 656 K HA 0.014 4.333 4.320 -0.001 0.000 0.270 656 K C 0.022 176.676 176.600 0.090 0.000 1.011 656 K CA -0.127 56.300 56.287 0.232 0.000 0.953 656 K CB 0.984 33.741 32.500 0.427 0.000 0.956 656 K HN 0.630 nan 8.250 nan 0.000 0.477 657 T N 0.994 115.596 114.554 0.080 0.000 2.802 657 T HA -0.046 4.304 4.350 -0.001 0.000 0.305 657 T C 1.633 176.354 174.700 0.035 0.000 1.053 657 T CA 0.418 62.541 62.100 0.038 0.000 1.058 657 T CB 0.561 69.452 68.868 0.038 0.000 0.988 657 T HN 0.830 nan 8.240 nan 0.000 0.539 658 T N 1.922 116.483 114.554 0.012 0.000 2.597 658 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 658 T C 0.761 175.460 174.700 -0.001 0.000 1.053 658 T CA 1.247 63.347 62.100 -0.001 0.000 1.165 658 T CB -0.370 68.493 68.868 -0.009 0.000 0.863 658 T HN 0.611 nan 8.240 nan 0.000 0.427 659 N N 2.135 120.840 118.700 0.008 0.000 2.518 659 N HA 0.534 5.274 4.740 -0.001 0.000 0.254 659 N C -0.282 175.249 175.510 0.034 0.000 0.979 659 N CA -0.230 52.827 53.050 0.012 0.000 0.930 659 N CB 1.666 40.156 38.487 0.006 0.000 1.152 659 N HN 0.615 nan 8.380 nan 0.000 0.505 660 G N 0.736 109.568 108.800 0.053 0.000 2.412 660 G HA2 0.314 4.274 3.960 -0.001 0.000 0.318 660 G HA3 0.314 4.274 3.960 -0.001 0.000 0.318 660 G C 0.162 175.096 174.900 0.057 0.000 1.146 660 G CA -0.750 44.390 45.100 0.066 0.000 0.882 660 G HN 0.520 nan 8.290 nan 0.000 0.501 661 R N 1.563 122.087 120.500 0.040 0.000 3.657 661 R HA 0.383 4.723 4.340 -0.001 0.000 0.220 661 R C -1.096 175.216 176.300 0.021 0.000 1.548 661 R CA -0.291 55.828 56.100 0.031 0.000 1.465 661 R CB -0.284 30.028 30.300 0.020 0.000 1.330 661 R HN 0.249 nan 8.270 nan 0.000 0.707 662 L N 1.951 123.204 121.223 0.050 0.000 2.455 662 L HA 0.431 4.771 4.340 -0.001 0.000 0.264 662 L C -2.439 174.493 176.870 0.102 0.000 0.968 662 L CA -2.593 52.283 54.840 0.059 0.000 0.827 662 L CB 3.129 45.245 42.059 0.095 0.000 1.317 662 L HN 0.232 nan 8.230 nan 0.000 0.407 663 P HA -0.066 nan 4.420 nan 0.000 0.260 663 P C 0.879 178.348 177.300 0.281 0.000 1.185 663 P CA -0.088 63.146 63.100 0.223 0.000 0.763 663 P CB 0.590 32.431 31.700 0.235 0.000 0.776 664 V N 2.520 122.529 119.914 0.158 0.000 2.759 664 V HA -0.187 3.933 4.120 -0.001 0.000 0.256 664 V C 1.444 177.516 176.094 -0.037 0.000 1.080 664 V CA 1.296 63.615 62.300 0.031 0.000 1.101 664 V CB -0.933 30.837 31.823 -0.089 0.000 0.698 664 V HN 0.376 nan 8.190 nan 0.000 0.477 665 K N -0.955 119.462 120.400 0.028 0.000 2.366 665 K HA 0.017 4.337 4.320 -0.001 0.000 0.198 665 K C 1.654 178.182 176.600 -0.120 0.000 1.044 665 K CA 1.258 57.416 56.287 -0.214 0.000 0.973 665 K CB -0.078 32.173 32.500 -0.415 0.000 0.767 665 K HN 0.651 nan 8.250 nan 0.000 0.475 666 W N 0.336 121.727 121.300 0.151 0.000 3.127 666 W HA 0.259 4.918 4.660 -0.001 0.000 0.344 666 W C 0.509 177.208 176.519 0.299 0.000 1.151 666 W CA -0.593 56.912 57.345 0.267 0.000 1.765 666 W CB 0.281 29.868 29.460 0.211 0.000 1.085 666 W HN -0.000 nan 8.180 nan 0.000 0.596 667 M N 1.153 120.946 119.600 0.322 0.000 2.217 667 M HA 0.379 4.859 4.480 -0.001 0.000 0.354 667 M C 0.594 176.745 176.300 -0.248 0.000 1.225 667 M CA 0.089 55.454 55.300 0.107 0.000 1.137 667 M CB 1.010 33.623 32.600 0.021 0.000 1.576 667 M HN -0.178 nan 8.290 nan 0.000 0.461 668 A N 6.636 129.199 122.820 -0.429 0.000 2.386 668 A HA 0.372 4.691 4.320 -0.001 0.000 0.248 668 A C -1.827 175.223 177.584 -0.889 0.000 1.082 668 A CA -1.240 50.191 52.037 -1.011 0.000 0.789 668 A CB -0.347 18.364 19.000 -0.482 0.000 1.025 668 A HN 0.731 nan 8.150 nan 0.000 0.490 669 P HA -0.199 nan 4.420 nan 0.000 0.216 669 P C 1.028 178.199 177.300 -0.215 0.000 1.153 669 P CA 1.635 64.438 63.100 -0.494 0.000 0.848 669 P CB 0.092 31.561 31.700 -0.385 0.000 0.787 670 E N 0.894 120.948 120.200 -0.244 0.000 2.107 670 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 670 E C 1.997 178.449 176.600 -0.246 0.000 0.982 670 E CA 1.341 57.645 56.400 -0.161 0.000 0.809 670 E CB -1.093 28.523 29.700 -0.139 0.000 0.756 670 E HN 0.138 nan 8.360 nan 0.000 0.459 671 A N 1.401 123.975 122.820 -0.410 0.000 1.929 671 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 671 A C 2.198 179.528 177.584 -0.424 0.000 1.176 671 A CA 1.147 52.820 52.037 -0.607 0.000 0.628 671 A CB -0.508 17.749 19.000 -1.238 0.000 0.816 671 A HN 0.285 nan 8.150 nan 0.000 0.444 672 L N -1.007 119.961 121.223 -0.425 0.000 1.961 672 L HA 0.038 4.378 4.340 -0.001 0.000 0.209 672 L C 2.190 178.822 176.870 -0.398 0.000 1.075 672 L CA 2.052 56.626 54.840 -0.443 0.000 0.749 672 L CB -1.078 40.564 42.059 -0.695 0.000 0.890 672 L HN 0.380 nan 8.230 nan 0.000 0.433 673 F N -0.280 119.576 119.950 -0.156 0.000 2.259 673 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 673 F C 1.646 177.366 175.800 -0.135 0.000 1.088 673 F CA 0.934 58.848 58.000 -0.143 0.000 1.358 673 F CB -0.192 38.728 39.000 -0.132 0.000 1.040 673 F HN 0.206 nan 8.300 nan 0.000 0.505 674 D N -0.324 120.086 120.400 0.016 0.000 2.431 674 D HA 0.117 4.756 4.640 -0.001 0.000 0.213 674 D C 0.194 176.445 176.300 -0.081 0.000 1.130 674 D CA 0.026 54.000 54.000 -0.043 0.000 0.834 674 D CB 0.104 40.860 40.800 -0.074 0.000 0.985 674 D HN 0.091 nan 8.370 nan 0.000 0.504 675 R N 0.307 120.756 120.500 -0.085 0.000 3.422 675 R HA -0.168 4.172 4.340 -0.001 0.000 0.267 675 R C -0.497 175.789 176.300 -0.024 0.000 1.074 675 R CA 0.515 56.596 56.100 -0.031 0.000 0.718 675 R CB -2.179 28.122 30.300 0.002 0.000 1.157 675 R HN 0.272 nan 8.270 nan 0.000 0.440 676 I N 0.455 120.944 120.570 -0.135 0.000 2.447 676 I HA 0.340 4.510 4.170 -0.001 0.000 0.287 676 I C -0.199 175.833 176.117 -0.142 0.000 1.023 676 I CA -0.883 60.343 61.300 -0.124 0.000 1.083 676 I CB 1.229 39.057 38.000 -0.287 0.000 1.245 676 I HN -0.074 nan 8.210 nan 0.000 0.434 677 Y N 3.739 124.117 120.300 0.129 0.000 2.446 677 Y HA 0.707 5.257 4.550 -0.001 0.000 0.338 677 Y C 0.492 176.471 175.900 0.132 0.000 1.055 677 Y CA -0.247 57.938 58.100 0.141 0.000 1.101 677 Y CB 2.324 40.903 38.460 0.198 0.000 1.221 677 Y HN 0.515 nan 8.280 nan 0.000 0.460 678 T N -0.518 114.184 114.554 0.246 0.000 2.733 678 T HA 0.165 4.515 4.350 -0.001 0.000 0.312 678 T C 0.142 174.913 174.700 0.119 0.000 1.590 678 T CA -0.618 61.540 62.100 0.097 0.000 1.005 678 T CB 0.531 69.455 68.868 0.093 0.000 1.528 678 T HN 0.742 nan 8.240 nan 0.000 0.496 679 H N 0.999 120.190 119.070 0.201 0.000 2.492 679 H HA -0.039 4.516 4.556 -0.000 0.000 0.296 679 H C 1.825 177.272 175.328 0.199 0.000 1.095 679 H CA 1.379 57.575 56.048 0.246 0.000 1.281 679 H CB 0.258 30.146 29.762 0.210 0.000 1.374 679 H HN 0.375 nan 8.280 nan 0.000 0.545 680 Q N 0.156 120.089 119.800 0.222 0.000 2.187 680 Q HA -0.054 4.286 4.340 -0.001 0.000 0.199 680 Q C 2.492 178.608 176.000 0.194 0.000 0.957 680 Q CA 1.178 57.063 55.803 0.136 0.000 0.857 680 Q CB -0.318 28.479 28.738 0.099 0.000 0.929 680 Q HN 0.562 nan 8.270 nan 0.000 0.453 681 S N 0.323 116.142 115.700 0.198 0.000 2.447 681 S HA -0.112 4.358 4.470 -0.001 0.000 0.233 681 S C 1.338 176.155 174.600 0.363 0.000 1.006 681 S CA 1.108 59.424 58.200 0.194 0.000 0.957 681 S CB -0.013 63.203 63.200 0.026 0.000 0.773 681 S HN 0.101 nan 8.310 nan 0.000 0.507 682 D N 1.510 122.158 120.400 0.413 0.000 2.123 682 D HA 0.026 4.666 4.640 -0.001 0.000 0.200 682 D C 2.033 178.659 176.300 0.544 0.000 0.976 682 D CA 0.779 55.101 54.000 0.537 0.000 0.831 682 D CB -0.427 40.776 40.800 0.672 0.000 0.974 682 D HN 0.288 nan 8.370 nan 0.000 0.469 683 V N 0.943 120.987 119.914 0.217 0.000 2.392 683 V HA -0.217 3.902 4.120 -0.001 0.000 0.249 683 V C 2.165 178.431 176.094 0.286 0.000 1.059 683 V CA 1.375 63.626 62.300 -0.082 0.000 1.051 683 V CB -0.509 31.122 31.823 -0.321 0.000 0.658 683 V HN 0.433 nan 8.190 nan 0.000 0.455 684 W N 1.137 122.568 121.300 0.217 0.000 2.335 684 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 684 W C 2.515 179.296 176.519 0.437 0.000 1.213 684 W CA 2.148 59.696 57.345 0.338 0.000 1.274 684 W CB -0.641 28.993 29.460 0.290 0.000 1.148 684 W HN 0.337 nan 8.180 nan 0.000 0.498 685 S N 0.934 117.078 115.700 0.740 0.000 2.359 685 S HA -0.264 4.205 4.470 -0.001 0.000 0.224 685 S C 1.592 176.517 174.600 0.540 0.000 1.035 685 S CA 1.752 60.356 58.200 0.672 0.000 1.018 685 S CB -1.243 62.316 63.200 0.599 0.000 0.876 685 S HN 0.331 nan 8.310 nan 0.000 0.448 686 F N 2.592 122.760 119.950 0.363 0.000 2.154 686 F HA -0.151 4.376 4.527 -0.001 0.000 0.301 686 F C 2.241 178.144 175.800 0.172 0.000 1.087 686 F CA 1.337 59.501 58.000 0.274 0.000 1.274 686 F CB -0.980 38.194 39.000 0.291 0.000 1.009 686 F HN 0.220 nan 8.300 nan 0.000 0.485 687 G N -0.177 108.701 108.800 0.129 0.000 2.459 687 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 687 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 687 G C 1.700 176.669 174.900 0.114 0.000 1.183 687 G CA 1.332 46.301 45.100 -0.217 0.000 0.776 687 G HN 0.339 nan 8.290 nan 0.000 0.552 688 V N 0.848 121.037 119.914 0.458 0.000 2.490 688 V HA -0.095 4.025 4.120 -0.001 0.000 0.250 688 V C 2.668 178.955 176.094 0.322 0.000 1.061 688 V CA 1.333 63.862 62.300 0.381 0.000 1.064 688 V CB -0.426 31.441 31.823 0.072 0.000 0.670 688 V HN 0.363 nan 8.190 nan 0.000 0.461 689 L N -0.665 120.703 121.223 0.242 0.000 2.017 689 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 689 L C 2.400 179.248 176.870 -0.036 0.000 1.073 689 L CA 1.598 56.519 54.840 0.134 0.000 0.745 689 L CB -0.151 41.890 42.059 -0.030 0.000 0.894 689 L HN 0.268 nan 8.230 nan 0.000 0.432 690 L N -1.597 119.504 121.223 -0.204 0.000 2.013 690 L HA -0.306 4.034 4.340 -0.001 0.000 0.212 690 L C 2.361 179.281 176.870 0.084 0.000 1.073 690 L CA 1.973 56.711 54.840 -0.170 0.000 0.753 690 L CB -0.793 41.202 42.059 -0.106 0.000 0.890 690 L HN 0.465 nan 8.230 nan 0.000 0.432 691 W N 1.289 122.629 121.300 0.066 0.000 2.335 691 W HA -0.230 4.430 4.660 -0.000 0.000 0.311 691 W C 2.532 179.102 176.519 0.086 0.000 1.213 691 W CA 1.941 59.379 57.345 0.155 0.000 1.274 691 W CB -0.036 29.552 29.460 0.212 0.000 1.148 691 W HN 0.107 nan 8.180 nan 0.000 0.498 692 E N -0.097 120.328 120.200 0.374 0.000 2.058 692 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 692 E C 2.111 178.694 176.600 -0.029 0.000 0.997 692 E CA 1.970 58.509 56.400 0.233 0.000 0.801 692 E CB -0.591 29.293 29.700 0.305 0.000 0.746 692 E HN 0.362 nan 8.360 nan 0.000 0.450 693 I N 0.148 120.616 120.570 -0.170 0.000 2.208 693 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 693 I C 1.432 177.280 176.117 -0.448 0.000 1.097 693 I CA 1.222 62.293 61.300 -0.381 0.000 1.363 693 I CB -0.147 37.454 38.000 -0.664 0.000 1.051 693 I HN 0.037 nan 8.210 nan 0.000 0.413 694 F N 0.263 120.138 119.950 -0.126 0.000 2.676 694 F HA 0.044 4.571 4.527 -0.001 0.000 0.300 694 F C 1.553 177.186 175.800 -0.278 0.000 1.160 694 F CA 0.150 58.047 58.000 -0.170 0.000 1.401 694 F CB -0.244 38.660 39.000 -0.161 0.000 1.037 694 F HN 0.099 nan 8.300 nan 0.000 0.522 695 T N -4.212 110.221 114.554 -0.202 0.000 3.080 695 T HA 0.227 4.576 4.350 -0.001 0.000 0.280 695 T C 0.502 175.126 174.700 -0.128 0.000 0.926 695 T CA -0.170 61.761 62.100 -0.280 0.000 0.883 695 T CB -0.340 68.158 68.868 -0.618 0.000 1.194 695 T HN 0.087 nan 8.240 nan 0.000 0.541 696 L N 1.453 122.622 121.223 -0.089 0.000 3.632 696 L HA -0.104 4.236 4.340 -0.001 0.000 0.510 696 L C 1.146 178.016 176.870 0.001 0.000 1.299 696 L CA 0.551 55.367 54.840 -0.041 0.000 0.829 696 L CB -2.107 39.925 42.059 -0.045 0.000 1.559 696 L HN 0.799 nan 8.230 nan 0.000 0.857 697 G N -1.252 107.568 108.800 0.034 0.000 2.130 697 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.216 697 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.216 697 G C 0.553 175.538 174.900 0.142 0.000 0.999 697 G CA -0.025 45.131 45.100 0.093 0.000 0.686 697 G HN 1.140 nan 8.290 nan 0.000 0.515 698 G N -0.243 108.640 108.800 0.137 0.000 2.636 698 G HA2 0.492 4.452 3.960 -0.001 0.000 0.246 698 G HA3 0.492 4.452 3.960 -0.001 0.000 0.246 698 G C 0.237 175.397 174.900 0.433 0.000 1.216 698 G CA 0.658 45.902 45.100 0.239 0.000 0.854 698 G HN 0.844 nan 8.290 nan 0.000 0.572 699 S N 1.968 117.916 115.700 0.413 0.000 2.429 699 S HA 0.431 4.900 4.470 -0.001 0.000 0.302 699 S C -2.287 172.363 174.600 0.083 0.000 1.115 699 S CA -0.748 57.620 58.200 0.280 0.000 1.095 699 S CB 1.749 65.065 63.200 0.194 0.000 0.987 699 S HN 0.367 nan 8.310 nan 0.000 0.474 700 P HA 0.004 nan 4.420 nan 0.000 0.263 700 P C -0.847 176.229 177.300 -0.373 0.000 1.175 700 P CA 0.258 62.951 63.100 -0.678 0.000 0.761 700 P CB -0.192 31.029 31.700 -0.800 0.000 0.794 701 Y N 1.246 121.134 120.300 -0.686 0.000 2.983 701 Y HA -0.178 4.372 4.550 -0.000 0.000 0.185 701 Y C -1.504 174.255 175.900 -0.235 0.000 1.476 701 Y CA -0.541 57.315 58.100 -0.407 0.000 0.866 701 Y CB -2.308 35.916 38.460 -0.392 0.000 1.331 701 Y HN 0.403 nan 8.280 nan 0.000 0.403 702 P HA 0.182 nan 4.420 nan 0.000 0.263 702 P C 1.191 178.508 177.300 0.029 0.000 1.195 702 P CA 1.619 64.739 63.100 0.034 0.000 0.762 702 P CB 1.350 33.116 31.700 0.110 0.000 0.799 703 G N 2.093 110.905 108.800 0.019 0.000 2.199 703 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.254 703 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.254 703 G C -0.076 174.812 174.900 -0.020 0.000 0.982 703 G CA -0.037 45.068 45.100 0.008 0.000 0.632 703 G HN 0.536 nan 8.290 nan 0.000 0.529 704 V N 3.705 123.594 119.914 -0.042 0.000 2.333 704 V HA 0.487 4.606 4.120 -0.001 0.000 0.274 704 V C -1.251 174.764 176.094 -0.133 0.000 1.028 704 V CA -1.404 60.836 62.300 -0.100 0.000 0.851 704 V CB 1.418 33.152 31.823 -0.148 0.000 1.000 704 V HN 0.283 nan 8.190 nan 0.000 0.456 705 P HA 0.186 nan 4.420 nan 0.000 0.275 705 P C 1.160 178.318 177.300 -0.237 0.000 1.228 705 P CA -0.087 62.934 63.100 -0.133 0.000 0.786 705 P CB 1.765 33.415 31.700 -0.083 0.000 0.927 706 V N 2.974 122.731 119.914 -0.262 0.000 2.250 706 V HA -0.329 3.791 4.120 -0.001 0.000 0.253 706 V C 2.376 178.059 176.094 -0.685 0.000 1.065 706 V CA 2.587 64.607 62.300 -0.466 0.000 1.039 706 V CB -1.430 30.206 31.823 -0.312 0.000 0.647 706 V HN 0.578 nan 8.190 nan 0.000 0.446 707 E N -0.051 119.969 120.200 -0.299 0.000 2.070 707 E HA -0.273 4.077 4.350 -0.001 0.000 0.197 707 E C 2.145 178.702 176.600 -0.073 0.000 1.004 707 E CA 1.595 57.967 56.400 -0.047 0.000 0.805 707 E CB -0.353 29.389 29.700 0.069 0.000 0.744 707 E HN 0.660 nan 8.360 nan 0.000 0.451 708 E N 0.082 120.195 120.200 -0.145 0.000 2.150 708 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 708 E C 1.704 178.188 176.600 -0.193 0.000 0.985 708 E CA 0.365 56.692 56.400 -0.121 0.000 0.814 708 E CB -0.117 29.511 29.700 -0.121 0.000 0.752 708 E HN 0.184 nan 8.360 nan 0.000 0.466 709 L N -0.304 120.694 121.223 -0.375 0.000 2.056 709 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 709 L C 1.759 178.482 176.870 -0.244 0.000 1.078 709 L CA 1.583 56.155 54.840 -0.446 0.000 0.749 709 L CB -0.723 40.921 42.059 -0.691 0.000 0.901 709 L HN 0.228 nan 8.230 nan 0.000 0.433 710 F N 0.239 120.147 119.950 -0.071 0.000 2.085 710 F HA -0.376 4.151 4.527 -0.000 0.000 0.299 710 F C 2.664 178.553 175.800 0.147 0.000 1.096 710 F CA 2.013 60.074 58.000 0.102 0.000 1.227 710 F CB -0.490 38.568 39.000 0.098 0.000 0.983 710 F HN 0.132 nan 8.300 nan 0.000 0.482 711 K N 0.888 121.416 120.400 0.214 0.000 2.062 711 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 711 K C 2.026 178.655 176.600 0.047 0.000 1.051 711 K CA 0.918 57.261 56.287 0.094 0.000 0.941 711 K CB -0.226 32.307 32.500 0.055 0.000 0.719 711 K HN 0.257 nan 8.250 nan 0.000 0.440 712 L N 1.241 122.465 121.223 0.001 0.000 2.079 712 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 712 L C 2.388 179.309 176.870 0.085 0.000 1.081 712 L CA 1.006 55.843 54.840 -0.006 0.000 0.752 712 L CB -0.387 41.549 42.059 -0.205 0.000 0.896 712 L HN 0.244 nan 8.230 nan 0.000 0.433 713 L N -0.368 120.907 121.223 0.086 0.000 2.079 713 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 713 L C 2.588 179.542 176.870 0.139 0.000 1.081 713 L CA 1.428 56.368 54.840 0.167 0.000 0.752 713 L CB -0.443 41.761 42.059 0.241 0.000 0.896 713 L HN 0.276 nan 8.230 nan 0.000 0.433 714 K N -0.486 119.945 120.400 0.052 0.000 2.155 714 K HA -0.102 4.217 4.320 -0.001 0.000 0.203 714 K C 1.910 178.506 176.600 -0.006 0.000 1.052 714 K CA 0.706 56.958 56.287 -0.059 0.000 0.948 714 K CB -0.018 32.380 32.500 -0.171 0.000 0.728 714 K HN 0.260 nan 8.250 nan 0.000 0.448 715 E N -0.095 120.124 120.200 0.032 0.000 2.204 715 E HA -0.129 4.221 4.350 -0.001 0.000 0.195 715 E C 1.309 177.945 176.600 0.061 0.000 0.990 715 E CA 1.282 57.708 56.400 0.044 0.000 0.821 715 E CB 0.002 29.744 29.700 0.070 0.000 0.750 715 E HN 0.555 nan 8.360 nan 0.000 0.477 716 G N 1.125 109.982 108.800 0.096 0.000 2.148 716 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.157 716 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.157 716 G C 0.079 175.051 174.900 0.120 0.000 1.012 716 G CA -0.021 45.138 45.100 0.097 0.000 0.677 716 G HN 0.398 nan 8.290 nan 0.000 0.506 717 H N 1.378 120.487 119.070 0.065 0.000 2.972 717 H HA 0.486 5.041 4.556 -0.000 0.000 0.343 717 H C 0.093 175.462 175.328 0.068 0.000 1.054 717 H CA 0.621 56.707 56.048 0.062 0.000 1.412 717 H CB 0.510 30.305 29.762 0.056 0.000 1.385 717 H HN 0.260 nan 8.280 nan 0.000 0.600 718 R N 4.235 124.548 120.500 -0.311 0.000 2.643 718 R HA 0.202 4.542 4.340 -0.001 0.000 0.269 718 R C -0.118 175.966 176.300 -0.360 0.000 1.037 718 R CA -0.903 55.070 56.100 -0.212 0.000 0.894 718 R CB 1.686 31.968 30.300 -0.030 0.000 1.238 718 R HN 0.675 nan 8.270 nan 0.000 0.459 719 M N 1.729 121.030 119.600 -0.499 0.000 2.250 719 M HA 0.065 4.545 4.480 -0.001 0.000 0.325 719 M C 0.181 176.566 176.300 0.141 0.000 1.084 719 M CA 0.662 55.745 55.300 -0.362 0.000 1.161 719 M CB 0.302 32.384 32.600 -0.862 0.000 1.481 719 M HN 0.271 nan 8.290 nan 0.000 0.449 720 D N 1.788 122.287 120.400 0.165 0.000 2.348 720 D HA 0.132 4.772 4.640 -0.001 0.000 0.249 720 D C -0.262 176.116 176.300 0.130 0.000 1.110 720 D CA -0.346 53.740 54.000 0.143 0.000 0.967 720 D CB 0.717 41.543 40.800 0.042 0.000 1.139 720 D HN 0.410 nan 8.370 nan 0.000 0.466 721 K N 1.388 121.499 120.400 -0.482 0.000 2.436 721 K HA 0.111 4.430 4.320 -0.001 0.000 0.282 721 K C -2.316 174.142 176.600 -0.237 0.000 1.044 721 K CA -0.957 54.915 56.287 -0.693 0.000 1.028 721 K CB 0.145 31.944 32.500 -1.169 0.000 0.919 721 K HN 0.038 nan 8.250 nan 0.000 0.474 722 P HA -0.006 nan 4.420 nan 0.000 0.269 722 P C -0.952 176.241 177.300 -0.178 0.000 1.209 722 P CA -0.101 62.850 63.100 -0.248 0.000 0.776 722 P CB 0.813 32.244 31.700 -0.449 0.000 0.876 723 S N 2.216 117.835 115.700 -0.134 0.000 2.560 723 S HA 0.051 4.521 4.470 -0.001 0.000 0.284 723 S C 0.655 175.213 174.600 -0.069 0.000 1.327 723 S CA 0.162 58.310 58.200 -0.086 0.000 1.055 723 S CB -0.631 62.540 63.200 -0.048 0.000 0.868 723 S HN 0.727 nan 8.310 nan 0.000 0.506 724 N N 0.191 118.858 118.700 -0.055 0.000 2.771 724 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 724 N C -1.064 174.400 175.510 -0.076 0.000 1.069 724 N CA 0.717 53.748 53.050 -0.032 0.000 0.688 724 N CB -1.427 37.077 38.487 0.028 0.000 0.928 724 N HN 0.693 nan 8.380 nan 0.000 0.551 725 C N 1.860 121.077 119.300 -0.138 0.000 2.551 725 C HA 0.718 5.178 4.460 -0.001 0.000 0.332 725 C C 0.676 175.531 174.990 -0.225 0.000 1.139 725 C CA 0.178 59.045 59.018 -0.253 0.000 1.328 725 C CB 0.126 27.708 27.740 -0.263 0.000 1.903 725 C HN 0.606 nan 8.230 nan 0.000 0.459 726 T N 3.397 117.796 114.554 -0.258 0.000 2.940 726 T HA 0.104 4.454 4.350 -0.001 0.000 0.309 726 T C 1.222 175.853 174.700 -0.115 0.000 1.056 726 T CA 0.034 62.036 62.100 -0.164 0.000 1.137 726 T CB 0.566 69.342 68.868 -0.153 0.000 0.976 726 T HN 0.774 nan 8.240 nan 0.000 0.547 727 N N 1.421 120.087 118.700 -0.056 0.000 2.205 727 N HA -0.146 4.594 4.740 -0.001 0.000 0.186 727 N C 1.721 177.245 175.510 0.024 0.000 1.015 727 N CA 1.377 54.435 53.050 0.014 0.000 0.862 727 N CB -0.211 38.283 38.487 0.013 0.000 0.986 727 N HN 0.863 nan 8.380 nan 0.000 0.429 728 E N 0.950 121.134 120.200 -0.026 0.000 2.051 728 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 728 E C 2.117 178.686 176.600 -0.051 0.000 0.991 728 E CA 0.674 57.054 56.400 -0.033 0.000 0.799 728 E CB 0.005 29.682 29.700 -0.038 0.000 0.748 728 E HN 0.247 nan 8.360 nan 0.000 0.449 729 L N 0.003 121.168 121.223 -0.096 0.000 2.083 729 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 729 L C 2.513 179.333 176.870 -0.083 0.000 1.083 729 L CA 1.192 55.954 54.840 -0.129 0.000 0.752 729 L CB -0.481 41.353 42.059 -0.374 0.000 0.899 729 L HN 0.305 nan 8.230 nan 0.000 0.433 730 Y N 0.402 120.593 120.300 -0.181 0.000 2.181 730 Y HA -0.260 4.290 4.550 -0.001 0.000 0.288 730 Y C 2.523 178.340 175.900 -0.138 0.000 1.146 730 Y CA 1.474 59.491 58.100 -0.139 0.000 1.164 730 Y CB -0.235 38.169 38.460 -0.093 0.000 0.982 730 Y HN 0.065 nan 8.280 nan 0.000 0.515 731 M N -0.724 118.763 119.600 -0.187 0.000 2.213 731 M HA -0.265 4.215 4.480 -0.001 0.000 0.263 731 M C 2.408 178.548 176.300 -0.268 0.000 1.062 731 M CA 1.986 57.138 55.300 -0.247 0.000 1.105 731 M CB -0.323 32.219 32.600 -0.096 0.000 1.385 731 M HN 0.475 nan 8.290 nan 0.000 0.417 732 M N 0.415 119.887 119.600 -0.212 0.000 2.156 732 M HA -0.190 4.290 4.480 -0.001 0.000 0.264 732 M C 2.092 178.184 176.300 -0.348 0.000 1.067 732 M CA 1.573 56.762 55.300 -0.185 0.000 1.131 732 M CB -0.005 32.552 32.600 -0.071 0.000 1.368 732 M HN 0.217 nan 8.290 nan 0.000 0.416 733 M N -0.174 119.120 119.600 -0.509 0.000 2.080 733 M HA -0.200 4.279 4.480 -0.001 0.000 0.260 733 M C 2.029 177.555 176.300 -1.289 0.000 1.068 733 M CA 1.454 56.153 55.300 -1.002 0.000 1.109 733 M CB -0.883 31.113 32.600 -1.007 0.000 1.342 733 M HN 0.221 nan 8.290 nan 0.000 0.405 734 R N 0.874 120.849 120.500 -0.874 0.000 2.127 734 R HA -0.110 4.230 4.340 -0.001 0.000 0.238 734 R C 1.537 177.658 176.300 -0.298 0.000 1.134 734 R CA 1.256 57.060 56.100 -0.494 0.000 0.975 734 R CB -1.025 29.000 30.300 -0.458 0.000 0.865 734 R HN 0.471 nan 8.270 nan 0.000 0.447 735 D N 0.187 120.411 120.400 -0.294 0.000 2.097 735 D HA -0.102 4.538 4.640 -0.001 0.000 0.197 735 D C 1.967 178.206 176.300 -0.101 0.000 0.984 735 D CA 1.029 54.956 54.000 -0.123 0.000 0.826 735 D CB -0.406 40.328 40.800 -0.111 0.000 0.973 735 D HN 0.165 nan 8.370 nan 0.000 0.460 736 C N 0.330 119.466 119.300 -0.273 0.000 2.422 736 C HA -0.122 4.338 4.460 -0.001 0.000 0.279 736 C C 1.670 176.588 174.990 -0.120 0.000 1.305 736 C CA -0.166 58.725 59.018 -0.212 0.000 1.757 736 C CB -1.061 26.481 27.740 -0.330 0.000 1.962 736 C HN 0.423 nan 8.230 nan 0.000 0.499 737 W N 0.781 121.860 121.300 -0.367 0.000 3.364 737 W HA 0.287 4.947 4.660 0.000 0.000 0.397 737 W C 0.811 177.321 176.519 -0.015 0.000 1.107 737 W CA -0.877 56.028 57.345 -0.733 0.000 1.892 737 W CB -1.839 27.067 29.460 -0.924 0.000 1.027 737 W HN 0.539 nan 8.180 nan 0.000 0.761 738 H N 0.106 119.319 119.070 0.239 0.000 2.815 738 H HA 0.307 4.862 4.556 -0.001 0.000 0.350 738 H C 1.545 177.091 175.328 0.362 0.000 1.080 738 H CA 0.695 56.884 56.048 0.235 0.000 1.433 738 H CB 1.509 31.350 29.762 0.131 0.000 1.432 738 H HN 0.067 nan 8.280 nan 0.000 0.592 739 A N 4.450 127.456 122.820 0.310 0.000 1.873 739 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 739 A C 0.729 178.531 177.584 0.364 0.000 1.193 739 A CA 1.453 53.683 52.037 0.322 0.000 0.629 739 A CB -0.520 18.571 19.000 0.151 0.000 0.826 739 A HN 0.447 nan 8.150 nan 0.000 0.447 740 V N 1.197 121.427 119.914 0.527 0.000 2.470 740 V HA 0.108 4.228 4.120 -0.001 0.000 0.276 740 V C -1.438 174.734 176.094 0.130 0.000 1.040 740 V CA -0.715 61.728 62.300 0.239 0.000 1.008 740 V CB 0.925 32.834 31.823 0.142 0.000 0.990 740 V HN 0.257 nan 8.190 nan 0.000 0.477 741 P HA -0.184 nan 4.420 nan 0.000 0.216 741 P C 1.804 179.115 177.300 0.018 0.000 1.153 741 P CA 1.793 64.939 63.100 0.077 0.000 0.858 741 P CB 0.112 31.840 31.700 0.048 0.000 0.789 742 S N -1.744 113.946 115.700 -0.017 0.000 2.555 742 S HA -0.094 4.376 4.470 -0.001 0.000 0.230 742 S C 1.510 176.043 174.600 -0.111 0.000 0.978 742 S CA 0.690 58.865 58.200 -0.041 0.000 0.934 742 S CB -0.809 62.375 63.200 -0.027 0.000 0.766 742 S HN 0.080 nan 8.310 nan 0.000 0.533 743 Q N 0.731 120.394 119.800 -0.229 0.000 2.220 743 Q HA 0.326 4.665 4.340 -0.001 0.000 0.205 743 Q C -0.124 175.683 176.000 -0.322 0.000 0.865 743 Q CA 0.137 55.675 55.803 -0.442 0.000 0.960 743 Q CB 0.324 28.361 28.738 -1.167 0.000 1.097 743 Q HN 0.634 nan 8.270 nan 0.000 0.493 744 R N 1.675 122.097 120.500 -0.130 0.000 2.540 744 R HA 0.389 4.728 4.340 -0.001 0.000 0.287 744 R C -2.251 174.002 176.300 -0.079 0.000 0.980 744 R CA -1.833 54.240 56.100 -0.045 0.000 0.966 744 R CB 0.541 30.865 30.300 0.040 0.000 1.106 744 R HN -0.058 nan 8.270 nan 0.000 0.480 745 P HA -0.045 nan 4.420 nan 0.000 0.268 745 P C -0.302 176.892 177.300 -0.177 0.000 1.205 745 P CA -0.101 62.932 63.100 -0.112 0.000 0.771 745 P CB 0.690 32.328 31.700 -0.103 0.000 0.858 746 T N -0.672 113.796 114.554 -0.142 0.000 2.904 746 T HA 0.191 4.541 4.350 -0.001 0.000 0.290 746 T C 1.073 175.653 174.700 -0.200 0.000 1.018 746 T CA -0.353 61.648 62.100 -0.165 0.000 1.075 746 T CB 0.010 68.842 68.868 -0.060 0.000 0.986 746 T HN 0.103 nan 8.240 nan 0.000 0.523 747 F N 0.697 120.575 119.950 -0.120 0.000 2.287 747 F HA 0.034 4.561 4.527 -0.001 0.000 0.301 747 F C 2.451 178.156 175.800 -0.158 0.000 1.069 747 F CA 1.279 59.160 58.000 -0.198 0.000 1.372 747 F CB -0.445 38.431 39.000 -0.207 0.000 1.056 747 F HN 0.682 nan 8.300 nan 0.000 0.523 748 K N 0.318 120.749 120.400 0.052 0.000 2.076 748 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 748 K C 1.925 178.532 176.600 0.011 0.000 1.051 748 K CA 1.254 57.555 56.287 0.024 0.000 0.949 748 K CB -0.082 32.425 32.500 0.012 0.000 0.726 748 K HN 0.292 nan 8.250 nan 0.000 0.443 749 Q N 0.675 120.467 119.800 -0.013 0.000 2.079 749 Q HA -0.113 4.226 4.340 -0.001 0.000 0.200 749 Q C 2.293 178.288 176.000 -0.008 0.000 0.974 749 Q CA 1.371 57.166 55.803 -0.014 0.000 0.840 749 Q CB -0.119 28.599 28.738 -0.033 0.000 0.898 749 Q HN 0.289 nan 8.270 nan 0.000 0.430 750 L N 0.153 121.350 121.223 -0.043 0.000 2.012 750 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 750 L C 2.392 179.287 176.870 0.041 0.000 1.073 750 L CA 0.951 55.770 54.840 -0.035 0.000 0.748 750 L CB -0.571 41.386 42.059 -0.171 0.000 0.891 750 L HN 0.120 nan 8.230 nan 0.000 0.431 751 V N -0.183 119.753 119.914 0.037 0.000 2.392 751 V HA -0.304 3.815 4.120 -0.001 0.000 0.249 751 V C 2.377 178.587 176.094 0.194 0.000 1.059 751 V CA 1.859 64.229 62.300 0.116 0.000 1.051 751 V CB -0.504 31.346 31.823 0.046 0.000 0.658 751 V HN 0.476 nan 8.190 nan 0.000 0.455 752 E N -0.407 119.858 120.200 0.109 0.000 2.072 752 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 752 E C 2.014 178.661 176.600 0.078 0.000 0.985 752 E CA 1.420 57.873 56.400 0.089 0.000 0.801 752 E CB -0.146 29.585 29.700 0.051 0.000 0.750 752 E HN 0.636 nan 8.360 nan 0.000 0.452 753 D N 0.660 121.102 120.400 0.069 0.000 2.103 753 D HA -0.093 4.547 4.640 -0.001 0.000 0.199 753 D C 2.100 178.450 176.300 0.084 0.000 0.978 753 D CA 0.715 54.750 54.000 0.058 0.000 0.829 753 D CB -0.073 40.752 40.800 0.043 0.000 0.981 753 D HN 0.135 nan 8.370 nan 0.000 0.464 754 L N 0.839 122.151 121.223 0.147 0.000 2.353 754 L HA -0.177 4.163 4.340 -0.001 0.000 0.220 754 L C 1.973 178.921 176.870 0.131 0.000 1.133 754 L CA 0.725 55.688 54.840 0.204 0.000 0.798 754 L CB -0.102 42.162 42.059 0.341 0.000 0.922 754 L HN -0.054 nan 8.230 nan 0.000 0.445 755 D N 0.029 120.484 120.400 0.092 0.000 2.162 755 D HA -0.128 4.512 4.640 -0.001 0.000 0.203 755 D C 2.277 178.509 176.300 -0.114 0.000 0.967 755 D CA 1.109 55.023 54.000 -0.143 0.000 0.840 755 D CB 0.231 41.035 40.800 0.006 0.000 0.972 755 D HN 0.080 nan 8.370 nan 0.000 0.482 756 R N -0.319 120.163 120.500 -0.030 0.000 2.153 756 R HA 0.134 4.473 4.340 -0.001 0.000 0.218 756 R C 2.369 178.654 176.300 -0.025 0.000 1.072 756 R CA 0.501 56.585 56.100 -0.027 0.000 0.990 756 R CB 0.013 30.310 30.300 -0.005 0.000 0.889 756 R HN 0.304 nan 8.270 nan 0.000 0.452 757 I N 0.094 120.659 120.570 -0.009 0.000 2.252 757 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 757 I C 2.096 178.204 176.117 -0.014 0.000 1.102 757 I CA 1.069 62.369 61.300 0.000 0.000 1.385 757 I CB -0.189 37.830 38.000 0.033 0.000 1.064 757 I HN -0.039 nan 8.210 nan 0.000 0.414 758 V N 1.197 121.085 119.914 -0.044 0.000 2.332 758 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 758 V C 2.731 178.785 176.094 -0.067 0.000 1.055 758 V CA 2.037 64.297 62.300 -0.068 0.000 1.038 758 V CB -1.041 30.675 31.823 -0.179 0.000 0.651 758 V HN 0.494 nan 8.190 nan 0.000 0.450 759 A N -0.291 122.482 122.820 -0.079 0.000 1.877 759 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 759 A C 2.207 179.771 177.584 -0.034 0.000 1.186 759 A CA 1.745 53.747 52.037 -0.058 0.000 0.620 759 A CB -0.511 18.454 19.000 -0.058 0.000 0.822 759 A HN 0.501 nan 8.150 nan 0.000 0.443 760 L N -0.804 120.403 121.223 -0.027 0.000 2.141 760 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 760 L C 2.620 179.481 176.870 -0.014 0.000 1.094 760 L CA 1.575 56.404 54.840 -0.018 0.000 0.763 760 L CB -0.710 41.340 42.059 -0.015 0.000 0.908 760 L HN 0.326 nan 8.230 nan 0.000 0.437 761 T N -1.486 113.060 114.554 -0.013 0.000 2.915 761 T HA -0.164 4.185 4.350 -0.001 0.000 0.269 761 T C 2.129 176.827 174.700 -0.005 0.000 1.071 761 T CA 1.434 63.532 62.100 -0.005 0.000 1.132 761 T CB -0.035 68.837 68.868 0.007 0.000 0.878 761 T HN 0.280 nan 8.240 nan 0.000 0.479 762 S N 1.964 117.657 115.700 -0.012 0.000 2.382 762 S HA -0.168 4.302 4.470 -0.001 0.000 0.228 762 S C 1.898 176.493 174.600 -0.008 0.000 1.027 762 S CA 1.482 59.676 58.200 -0.011 0.000 0.991 762 S CB -0.498 62.691 63.200 -0.019 0.000 0.823 762 S HN 0.562 nan 8.310 nan 0.000 0.469 763 N N 0.689 119.383 118.700 -0.009 0.000 2.571 763 N HA 0.026 4.766 4.740 -0.001 0.000 0.189 763 N C 0.119 175.626 175.510 -0.005 0.000 1.154 763 N CA 0.420 53.465 53.050 -0.007 0.000 0.907 763 N CB -0.137 38.345 38.487 -0.009 0.000 0.977 763 N HN 0.542 nan 8.380 nan 0.000 0.449 764 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 764 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 764 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 764 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 764 Q HN 0.000 nan 8.270 nan 0.000 0.481