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 2ffb_1_A DATA FIRST_RESID 465 DATA SEQUENCE HHDITFRNIR FRYKPDSPVI LDNINLSIKQ GEVIGIVGRS GSGKSTLTKL DATA SEQUENCE IQRFYIPENG QVLIDGHDLA LADPNWLRRQ VGVVLQDNVL LNRSIIDNIS DATA SEQUENCE LANPGMSVEK VIYAAKLAGA HDFISELREG YNTIVGEQGA GLSGGQRQRI DATA SEQUENCE AIARALVNNP KILIFDQATS ALDYESEHVI MRNMHKICKG RTVIIIAHRL DATA SEQUENCE STVKNADRII VMEKGKIVEQ GKHKELLSEP ESLYSYLYQL QSD 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 465 H HA 0.000 nan 4.556 nan 0.000 0.296 465 H C 0.000 175.233 175.328 -0.159 0.000 0.993 465 H CA 0.000 56.016 56.048 -0.054 0.000 1.023 465 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 466 H N 3.926 122.674 119.070 -0.537 0.000 2.476 466 H HA 0.143 4.767 4.556 0.112 0.000 0.328 466 H C 0.479 175.519 175.328 -0.480 0.000 1.073 466 H CA -0.464 55.385 56.048 -0.333 0.000 1.229 466 H CB 1.321 30.970 29.762 -0.188 0.000 1.432 466 H HN 0.552 nan 8.280 nan 0.000 0.477 467 D N 2.087 122.441 120.400 -0.077 0.000 2.224 467 D HA 0.030 4.737 4.640 0.112 0.000 0.205 467 D C 0.002 176.320 176.300 0.031 0.000 0.965 467 D CA 1.178 55.195 54.000 0.029 0.000 0.852 467 D CB 0.447 41.304 40.800 0.096 0.000 0.947 467 D HN 0.453 nan 8.370 nan 0.000 0.494 468 I N -0.353 120.249 120.570 0.053 0.000 2.571 468 I HA 0.201 4.438 4.170 0.112 0.000 0.289 468 I C -0.881 175.289 176.117 0.088 0.000 1.115 468 I CA -0.381 60.958 61.300 0.066 0.000 1.045 468 I CB 2.658 40.731 38.000 0.121 0.000 1.238 468 I HN -0.400 nan 8.210 nan 0.000 0.424 469 T N 5.366 119.929 114.554 0.016 0.000 2.879 469 T HA 0.565 4.982 4.350 0.112 0.000 0.290 469 T C -0.868 173.817 174.700 -0.026 0.000 0.993 469 T CA -0.454 61.661 62.100 0.025 0.000 0.975 469 T CB 1.078 69.896 68.868 -0.083 0.000 0.981 469 T HN 0.079 nan 8.240 nan 0.000 0.439 470 F N 2.789 122.715 119.950 -0.040 0.000 2.427 470 F HA 0.530 5.124 4.527 0.111 0.000 0.346 470 F C 0.950 176.729 175.800 -0.035 0.000 1.120 470 F CA -0.955 57.026 58.000 -0.031 0.000 1.033 470 F CB 1.278 40.265 39.000 -0.022 0.000 1.126 470 F HN 0.166 nan 8.300 nan 0.000 0.462 471 R N 2.490 123.047 120.500 0.094 0.000 2.409 471 R HA 0.301 4.708 4.340 0.112 0.000 0.313 471 R C -0.419 175.919 176.300 0.064 0.000 0.953 471 R CA -0.895 55.239 56.100 0.057 0.000 0.849 471 R CB 1.044 31.348 30.300 0.006 0.000 1.171 471 R HN 0.774 nan 8.270 nan 0.000 0.458 472 N N 1.110 119.851 118.700 0.068 0.000 2.721 472 N HA -0.186 4.621 4.740 0.112 0.000 0.249 472 N C -0.394 175.162 175.510 0.077 0.000 1.072 472 N CA 0.392 53.477 53.050 0.058 0.000 0.710 472 N CB -0.621 37.888 38.487 0.036 0.000 0.993 472 N HN 0.534 nan 8.380 nan 0.000 0.547 473 I N 0.861 121.505 120.570 0.122 0.000 2.517 473 I HA 0.058 4.295 4.170 0.112 0.000 0.285 473 I C 0.981 177.176 176.117 0.131 0.000 1.106 473 I CA 0.530 61.920 61.300 0.150 0.000 1.402 473 I CB 0.645 38.814 38.000 0.281 0.000 1.399 473 I HN 0.222 nan 8.210 nan 0.000 0.535 474 R N 6.650 127.225 120.500 0.125 0.000 2.534 474 R HA 0.545 4.952 4.340 0.112 0.000 0.301 474 R C -1.799 174.611 176.300 0.182 0.000 0.961 474 R CA -0.527 55.642 56.100 0.114 0.000 0.871 474 R CB 1.664 32.002 30.300 0.063 0.000 1.170 474 R HN 0.432 nan 8.270 nan 0.000 0.446 475 F N 4.489 124.421 119.950 -0.029 0.000 2.604 475 F HA 0.447 5.042 4.527 0.113 0.000 0.316 475 F C -1.478 174.250 175.800 -0.120 0.000 1.136 475 F CA -0.664 57.286 58.000 -0.083 0.000 0.989 475 F CB 1.286 40.215 39.000 -0.118 0.000 1.258 475 F HN 0.583 nan 8.300 nan 0.000 0.451 476 R N 4.030 123.853 120.500 -1.128 0.000 2.795 476 R HA 0.431 4.838 4.340 0.112 0.000 0.275 476 R C -0.844 174.580 176.300 -1.460 0.000 0.981 476 R CA -0.684 54.841 56.100 -0.960 0.000 0.917 476 R CB 1.277 31.337 30.300 -0.400 0.000 1.202 476 R HN 0.730 nan 8.270 nan 0.000 0.469 477 Y N 0.755 120.596 120.300 -0.765 0.000 2.263 477 Y HA 0.110 4.727 4.550 0.112 0.000 0.292 477 Y C 0.453 176.221 175.900 -0.220 0.000 1.130 477 Y CA 1.232 59.051 58.100 -0.469 0.000 1.179 477 Y CB 0.432 38.763 38.460 -0.216 0.000 0.998 477 Y HN 0.300 nan 8.280 nan 0.000 0.532 478 K N -1.461 118.909 120.400 -0.050 0.000 2.477 478 K HA 0.227 4.614 4.320 0.112 0.000 0.255 478 K C -2.208 174.363 176.600 -0.049 0.000 0.952 478 K CA -1.956 54.327 56.287 -0.008 0.000 0.826 478 K CB 2.020 34.541 32.500 0.036 0.000 1.331 478 K HN -0.371 nan 8.250 nan 0.000 0.437 479 P HA -0.226 nan 4.420 nan 0.000 0.216 479 P C 0.372 177.655 177.300 -0.030 0.000 1.154 479 P CA 1.588 64.672 63.100 -0.026 0.000 0.865 479 P CB 0.289 31.986 31.700 -0.004 0.000 0.789 480 D N -1.889 118.499 120.400 -0.019 0.000 2.271 480 D HA 0.023 4.730 4.640 0.112 0.000 0.206 480 D C 0.516 176.801 176.300 -0.024 0.000 0.967 480 D CA 0.230 54.220 54.000 -0.017 0.000 0.867 480 D CB -0.090 40.706 40.800 -0.007 0.000 0.960 480 D HN -0.056 nan 8.370 nan 0.000 0.509 481 S N 1.116 116.799 115.700 -0.028 0.000 2.563 481 S HA 0.087 4.624 4.470 0.112 0.000 0.269 481 S C -2.340 172.237 174.600 -0.038 0.000 1.364 481 S CA -0.745 57.441 58.200 -0.025 0.000 1.010 481 S CB 0.539 63.730 63.200 -0.014 0.000 0.877 481 S HN 0.149 nan 8.310 nan 0.000 0.549 482 P HA 0.128 nan 4.420 nan 0.000 0.271 482 P C -0.968 176.310 177.300 -0.037 0.000 1.218 482 P CA -0.406 62.683 63.100 -0.018 0.000 0.780 482 P CB 0.263 31.965 31.700 0.003 0.000 0.901 483 V N 4.901 124.793 119.914 -0.037 0.000 2.458 483 V HA -0.080 4.108 4.120 0.112 0.000 0.287 483 V C 1.650 177.744 176.094 -0.001 0.000 1.009 483 V CA 0.744 63.019 62.300 -0.042 0.000 1.091 483 V CB -0.415 31.397 31.823 -0.019 0.000 0.960 483 V HN 0.488 nan 8.190 nan 0.000 0.476 484 I N 4.823 125.400 120.570 0.011 0.000 2.731 484 I HA 0.141 4.378 4.170 0.112 0.000 0.260 484 I C 0.443 176.620 176.117 0.099 0.000 1.138 484 I CA 0.938 62.292 61.300 0.090 0.000 1.461 484 I CB -0.151 37.957 38.000 0.180 0.000 1.128 484 I HN 0.361 nan 8.210 nan 0.000 0.438 485 L N 1.361 122.653 121.223 0.114 0.000 2.325 485 L HA 0.390 4.797 4.340 0.112 0.000 0.281 485 L C -0.596 176.322 176.870 0.079 0.000 1.004 485 L CA -0.372 54.530 54.840 0.103 0.000 0.823 485 L CB 1.215 43.361 42.059 0.144 0.000 1.236 485 L HN -0.058 nan 8.230 nan 0.000 0.415 486 D N 3.344 123.775 120.400 0.051 0.000 2.461 486 D HA 0.201 4.909 4.640 0.112 0.000 0.240 486 D C 0.108 176.429 176.300 0.035 0.000 1.094 486 D CA -0.226 53.798 54.000 0.039 0.000 0.868 486 D CB 0.399 41.214 40.800 0.026 0.000 1.062 486 D HN 0.458 nan 8.370 nan 0.000 0.530 487 N N 3.629 122.357 118.700 0.045 0.000 2.688 487 N HA -0.176 4.631 4.740 0.112 0.000 0.258 487 N C -0.901 174.632 175.510 0.038 0.000 1.016 487 N CA 0.264 53.340 53.050 0.042 0.000 0.747 487 N CB -0.790 37.713 38.487 0.027 0.000 0.895 487 N HN 0.412 nan 8.380 nan 0.000 0.543 488 I N 1.032 121.634 120.570 0.054 0.000 2.416 488 I HA 0.169 4.406 4.170 0.112 0.000 0.288 488 I C 0.426 176.581 176.117 0.063 0.000 1.051 488 I CA 0.144 61.456 61.300 0.020 0.000 1.375 488 I CB 0.699 38.682 38.000 -0.027 0.000 1.407 488 I HN 0.288 nan 8.210 nan 0.000 0.516 489 N N 6.855 125.569 118.700 0.023 0.000 2.448 489 N HA 0.544 5.351 4.740 0.112 0.000 0.279 489 N C -1.338 174.183 175.510 0.019 0.000 1.025 489 N CA -0.457 52.621 53.050 0.047 0.000 0.898 489 N CB 2.896 41.397 38.487 0.024 0.000 1.303 489 N HN 0.347 nan 8.380 nan 0.000 0.495 490 L N 1.103 122.367 121.223 0.068 0.000 2.513 490 L HA 0.507 4.914 4.340 0.112 0.000 0.261 490 L C -1.302 175.629 176.870 0.102 0.000 0.945 490 L CA -0.220 54.647 54.840 0.044 0.000 0.848 490 L CB 2.163 44.185 42.059 -0.061 0.000 1.334 490 L HN 0.330 nan 8.230 nan 0.000 0.407 491 S N 5.559 121.305 115.700 0.076 0.000 2.779 491 S HA 0.693 5.230 4.470 0.112 0.000 0.293 491 S C -0.758 173.965 174.600 0.205 0.000 1.150 491 S CA -0.308 57.956 58.200 0.106 0.000 1.057 491 S CB 0.881 64.054 63.200 -0.044 0.000 1.021 491 S HN 0.489 nan 8.310 nan 0.000 0.485 492 I N 3.076 123.760 120.570 0.190 0.000 2.339 492 I HA 0.340 4.577 4.170 0.112 0.000 0.290 492 I C 0.246 176.422 176.117 0.099 0.000 0.994 492 I CA -0.691 60.686 61.300 0.128 0.000 1.191 492 I CB 1.232 39.292 38.000 0.101 0.000 1.343 492 I HN 0.304 nan 8.210 nan 0.000 0.458 493 K N 4.405 124.817 120.400 0.019 0.000 2.355 493 K HA 0.073 4.460 4.320 0.112 0.000 0.270 493 K C 0.339 176.940 176.600 0.001 0.000 1.003 493 K CA -0.475 55.767 56.287 -0.076 0.000 0.957 493 K CB 0.486 32.918 32.500 -0.113 0.000 0.939 493 K HN 0.464 nan 8.250 nan 0.000 0.482 494 Q N 1.287 121.106 119.800 0.031 0.000 2.269 494 Q HA -0.101 4.306 4.340 0.112 0.000 0.300 494 Q C 0.700 176.727 176.000 0.044 0.000 1.070 494 Q CA 1.744 57.596 55.803 0.081 0.000 0.957 494 Q CB 0.394 29.220 28.738 0.147 0.000 1.131 494 Q HN 0.912 nan 8.270 nan 0.000 0.377 495 G N 3.740 112.568 108.800 0.046 0.000 2.205 495 G HA2 -0.312 3.715 3.960 0.112 0.000 0.261 495 G HA3 -0.312 3.715 3.960 0.112 0.000 0.261 495 G C 0.194 175.113 174.900 0.032 0.000 0.980 495 G CA 0.486 45.608 45.100 0.037 0.000 0.632 495 G HN 0.643 nan 8.290 nan 0.000 0.533 496 E N -0.028 120.190 120.200 0.029 0.000 2.398 496 E HA 0.414 4.831 4.350 0.112 0.000 0.263 496 E C -0.065 176.555 176.600 0.033 0.000 1.046 496 E CA -0.176 56.239 56.400 0.025 0.000 0.908 496 E CB 0.834 30.548 29.700 0.023 0.000 0.963 496 E HN 0.132 nan 8.360 nan 0.000 0.431 497 V N 6.104 126.033 119.914 0.025 0.000 2.334 497 V HA 0.262 4.449 4.120 0.112 0.000 0.281 497 V C -0.277 175.826 176.094 0.016 0.000 1.016 497 V CA -0.652 61.662 62.300 0.024 0.000 0.832 497 V CB 0.974 32.804 31.823 0.011 0.000 0.999 497 V HN 0.518 nan 8.190 nan 0.000 0.439 498 I N 3.982 124.566 120.570 0.025 0.000 2.441 498 I HA 0.584 4.821 4.170 0.112 0.000 0.295 498 I C 0.741 176.870 176.117 0.019 0.000 0.994 498 I CA -0.128 61.184 61.300 0.019 0.000 1.144 498 I CB 1.764 39.781 38.000 0.027 0.000 1.314 498 I HN 0.650 nan 8.210 nan 0.000 0.445 499 G N 6.621 115.431 108.800 0.015 0.000 2.356 499 G HA2 0.716 4.743 3.960 0.112 0.000 0.322 499 G HA3 0.716 4.743 3.960 0.112 0.000 0.322 499 G C -0.643 174.280 174.900 0.038 0.000 1.125 499 G CA -0.429 44.688 45.100 0.028 0.000 0.885 499 G HN 0.480 nan 8.290 nan 0.000 0.467 500 I N 2.229 122.827 120.570 0.046 0.000 2.389 500 I HA 0.446 4.683 4.170 0.112 0.000 0.288 500 I C 0.112 176.269 176.117 0.066 0.000 0.999 500 I CA -0.950 60.376 61.300 0.043 0.000 1.129 500 I CB 1.739 39.754 38.000 0.024 0.000 1.288 500 I HN 0.379 nan 8.210 nan 0.000 0.444 501 V N 2.455 122.420 119.914 0.085 0.000 3.158 501 V HA 1.126 5.313 4.120 0.112 0.000 0.311 501 V C -0.109 176.034 176.094 0.082 0.000 1.181 501 V CA -0.605 61.752 62.300 0.095 0.000 1.054 501 V CB 1.669 33.581 31.823 0.150 0.000 1.085 501 V HN 1.031 nan 8.190 nan 0.000 0.446 502 G N 0.461 109.299 108.800 0.063 0.000 2.321 502 G HA2 0.218 4.246 3.960 0.112 0.000 0.339 502 G HA3 0.218 4.246 3.960 0.112 0.000 0.339 502 G C -0.959 173.958 174.900 0.028 0.000 1.518 502 G CA -0.893 44.239 45.100 0.053 0.000 0.994 502 G HN 0.980 nan 8.290 nan 0.000 0.668 503 R N 0.080 120.598 120.500 0.030 0.000 2.861 503 R HA 0.365 4.773 4.340 0.112 0.000 0.268 503 R C 0.882 177.189 176.300 0.012 0.000 1.027 503 R CA 0.263 56.372 56.100 0.015 0.000 1.163 503 R CB 0.147 30.465 30.300 0.030 0.000 1.060 503 R HN 0.489 nan 8.270 nan 0.000 0.483 504 S N 0.493 116.193 115.700 0.000 0.000 2.558 504 S HA 0.166 4.704 4.470 0.112 0.000 0.288 504 S C 1.197 175.812 174.600 0.025 0.000 1.318 504 S CA 0.757 58.964 58.200 0.011 0.000 1.056 504 S CB 0.880 64.083 63.200 0.004 0.000 0.853 504 S HN 0.880 nan 8.310 nan 0.000 0.505 505 G N 1.737 110.560 108.800 0.037 0.000 2.155 505 G HA2 -0.332 3.695 3.960 0.112 0.000 0.257 505 G HA3 -0.332 3.695 3.960 0.112 0.000 0.257 505 G C 0.876 175.807 174.900 0.051 0.000 0.983 505 G CA 0.648 45.775 45.100 0.045 0.000 0.676 505 G HN 1.009 nan 8.290 nan 0.000 0.528 506 S N -1.057 114.671 115.700 0.047 0.000 2.489 506 S HA 0.399 4.936 4.470 0.112 0.000 0.228 506 S C 2.084 176.715 174.600 0.052 0.000 0.995 506 S CA 1.342 59.569 58.200 0.045 0.000 0.934 506 S CB 0.291 63.514 63.200 0.038 0.000 0.771 506 S HN 2.317 nan 8.310 nan 0.000 0.522 507 G N 1.111 109.952 108.800 0.068 0.000 2.183 507 G HA2 -0.194 3.833 3.960 0.112 0.000 0.168 507 G HA3 -0.194 3.833 3.960 0.112 0.000 0.168 507 G C 0.700 175.638 174.900 0.063 0.000 1.008 507 G CA 0.126 45.276 45.100 0.083 0.000 0.677 507 G HN 0.432 nan 8.290 nan 0.000 0.498 508 K N 0.739 121.172 120.400 0.056 0.000 1.991 508 K HA -0.100 4.287 4.320 0.112 0.000 0.212 508 K C 2.718 179.357 176.600 0.065 0.000 1.049 508 K CA 1.855 58.169 56.287 0.045 0.000 0.932 508 K CB -0.368 32.164 32.500 0.054 0.000 0.717 508 K HN 0.353 nan 8.250 nan 0.000 0.441 509 S N 0.378 116.136 115.700 0.096 0.000 2.370 509 S HA -0.162 4.375 4.470 0.112 0.000 0.226 509 S C 1.985 176.672 174.600 0.144 0.000 1.033 509 S CA 1.993 60.268 58.200 0.124 0.000 1.011 509 S CB -0.453 62.831 63.200 0.141 0.000 0.852 509 S HN 0.283 nan 8.310 nan 0.000 0.457 510 T N 2.625 117.272 114.554 0.155 0.000 2.720 510 T HA -0.068 4.349 4.350 0.112 0.000 0.268 510 T C 1.644 176.369 174.700 0.042 0.000 1.037 510 T CA 1.397 63.577 62.100 0.133 0.000 1.144 510 T CB -0.545 68.422 68.868 0.165 0.000 0.864 510 T HN 0.255 nan 8.240 nan 0.000 0.444 511 L N 1.603 122.851 121.223 0.041 0.000 2.013 511 L HA -0.156 4.251 4.340 0.112 0.000 0.212 511 L C 2.885 179.831 176.870 0.127 0.000 1.073 511 L CA 2.400 57.259 54.840 0.033 0.000 0.753 511 L CB -1.328 40.659 42.059 -0.120 0.000 0.890 511 L HN 0.489 nan 8.230 nan 0.000 0.432 512 T N -4.046 110.560 114.554 0.087 0.000 2.867 512 T HA -0.182 4.236 4.350 0.112 0.000 0.268 512 T C 1.871 176.572 174.700 0.001 0.000 1.057 512 T CA 1.150 63.291 62.100 0.069 0.000 1.136 512 T CB -0.388 68.519 68.868 0.064 0.000 0.874 512 T HN 0.337 nan 8.240 nan 0.000 0.466 513 K N 0.965 121.400 120.400 0.059 0.000 2.097 513 K HA 0.093 4.480 4.320 0.112 0.000 0.206 513 K C 2.284 178.839 176.600 -0.076 0.000 1.049 513 K CA 1.146 57.481 56.287 0.080 0.000 0.933 513 K CB -0.417 32.308 32.500 0.375 0.000 0.717 513 K HN 0.359 nan 8.250 nan 0.000 0.442 514 L N 0.808 121.991 121.223 -0.067 0.000 2.093 514 L HA -0.134 4.273 4.340 0.112 0.000 0.208 514 L C 2.324 179.099 176.870 -0.158 0.000 1.085 514 L CA 1.007 55.771 54.840 -0.127 0.000 0.755 514 L CB -0.496 41.517 42.059 -0.077 0.000 0.904 514 L HN 0.183 nan 8.230 nan 0.000 0.435 515 I N -0.227 120.282 120.570 -0.101 0.000 2.335 515 I HA -0.309 3.928 4.170 0.112 0.000 0.251 515 I C 2.016 177.999 176.117 -0.224 0.000 1.129 515 I CA 1.417 62.634 61.300 -0.139 0.000 1.402 515 I CB -0.203 37.779 38.000 -0.031 0.000 1.069 515 I HN 0.384 nan 8.210 nan 0.000 0.424 516 Q N 0.203 119.772 119.800 -0.386 0.000 2.360 516 Q HA 0.077 4.485 4.340 0.112 0.000 0.202 516 Q C 0.468 176.190 176.000 -0.463 0.000 0.915 516 Q CA -0.163 55.289 55.803 -0.585 0.000 0.943 516 Q CB 0.356 28.338 28.738 -1.260 0.000 1.064 516 Q HN 0.209 nan 8.270 nan 0.000 0.511 517 R N -0.798 119.545 120.500 -0.263 0.000 3.758 517 R HA -0.212 4.195 4.340 0.112 0.000 0.299 517 R C -0.123 176.206 176.300 0.048 0.000 1.182 517 R CA 0.334 56.383 56.100 -0.085 0.000 0.809 517 R CB -1.751 28.530 30.300 -0.031 0.000 1.249 517 R HN 0.206 nan 8.270 nan 0.000 0.497 518 F N -1.370 118.532 119.950 -0.080 0.000 2.293 518 F HA 0.056 4.649 4.527 0.111 0.000 0.300 518 F C 0.829 176.351 175.800 -0.463 0.000 1.086 518 F CA 1.018 58.885 58.000 -0.221 0.000 1.375 518 F CB -0.206 38.699 39.000 -0.158 0.000 1.045 518 F HN 0.089 nan 8.300 nan 0.000 0.516 519 Y N -1.855 118.516 120.300 0.118 0.000 2.609 519 Y HA 0.592 5.209 4.550 0.112 0.000 0.342 519 Y C -0.305 175.573 175.900 -0.037 0.000 1.058 519 Y CA -1.610 56.518 58.100 0.046 0.000 1.055 519 Y CB 1.689 40.077 38.460 -0.120 0.000 1.292 519 Y HN -0.421 nan 8.280 nan 0.000 0.476 520 I N 3.995 124.726 120.570 0.268 0.000 2.465 520 I HA 0.380 4.617 4.170 0.112 0.000 0.291 520 I C -2.440 173.841 176.117 0.273 0.000 1.014 520 I CA -2.195 59.206 61.300 0.168 0.000 1.093 520 I CB 2.103 40.185 38.000 0.136 0.000 1.267 520 I HN 0.308 nan 8.210 nan 0.000 0.431 521 P HA 0.105 nan 4.420 nan 0.000 0.275 521 P C 0.144 177.552 177.300 0.179 0.000 1.227 521 P CA -0.248 63.012 63.100 0.267 0.000 0.781 521 P CB 0.825 32.604 31.700 0.132 0.000 0.906 522 E N 2.056 122.349 120.200 0.154 0.000 2.204 522 E HA -0.121 4.296 4.350 0.112 0.000 0.194 522 E C 0.412 177.048 176.600 0.059 0.000 0.989 522 E CA 0.564 57.009 56.400 0.075 0.000 0.824 522 E CB 0.138 29.855 29.700 0.028 0.000 0.756 522 E HN 0.406 nan 8.360 nan 0.000 0.477 523 N N -0.176 118.565 118.700 0.068 0.000 2.329 523 N HA 0.376 5.183 4.740 0.112 0.000 0.282 523 N C -0.417 175.127 175.510 0.056 0.000 1.198 523 N CA 0.507 53.587 53.050 0.051 0.000 0.790 523 N CB 2.176 40.688 38.487 0.041 0.000 1.579 523 N HN 0.239 nan 8.380 nan 0.000 0.475 524 G N 1.245 110.067 108.800 0.037 0.000 2.757 524 G HA2 -0.159 3.868 3.960 0.112 0.000 0.638 524 G HA3 -0.159 3.868 3.960 0.112 0.000 0.638 524 G C -1.511 173.393 174.900 0.007 0.000 1.344 524 G CA -0.635 44.483 45.100 0.029 0.000 0.855 524 G HN 0.658 nan 8.290 nan 0.000 0.537 525 Q N -1.530 118.259 119.800 -0.018 0.000 2.394 525 Q HA 0.674 5.081 4.340 0.112 0.000 0.273 525 Q C -0.743 175.168 176.000 -0.149 0.000 1.089 525 Q CA -1.079 54.687 55.803 -0.062 0.000 0.812 525 Q CB 3.073 31.782 28.738 -0.049 0.000 1.353 525 Q HN 0.608 nan 8.270 nan 0.000 0.438 526 V N 2.612 122.394 119.914 -0.219 0.000 2.417 526 V HA 0.431 4.619 4.120 0.112 0.000 0.291 526 V C -0.984 174.982 176.094 -0.212 0.000 1.024 526 V CA -0.697 61.369 62.300 -0.389 0.000 0.861 526 V CB 1.225 32.740 31.823 -0.513 0.000 0.985 526 V HN 0.506 nan 8.190 nan 0.000 0.436 527 L N 6.136 127.249 121.223 -0.183 0.000 2.362 527 L HA 0.596 5.003 4.340 0.112 0.000 0.275 527 L C -0.490 176.354 176.870 -0.043 0.000 0.998 527 L CA -0.292 54.504 54.840 -0.074 0.000 0.820 527 L CB 1.848 43.867 42.059 -0.067 0.000 1.270 527 L HN 0.361 nan 8.230 nan 0.000 0.415 528 I N 3.088 123.692 120.570 0.057 0.000 2.382 528 I HA 0.281 4.518 4.170 0.112 0.000 0.285 528 I C 0.167 176.394 176.117 0.184 0.000 1.007 528 I CA -0.196 61.173 61.300 0.114 0.000 1.142 528 I CB 1.018 39.110 38.000 0.154 0.000 1.289 528 I HN 0.666 nan 8.210 nan 0.000 0.453 529 D N 5.294 125.750 120.400 0.093 0.000 2.835 529 D HA -0.162 4.545 4.640 0.112 0.000 0.230 529 D C 1.211 177.469 176.300 -0.071 0.000 1.130 529 D CA 1.575 55.669 54.000 0.156 0.000 0.738 529 D CB -0.783 40.206 40.800 0.315 0.000 1.090 529 D HN 1.094 nan 8.370 nan 0.000 0.433 530 G N -0.753 107.960 108.800 -0.146 0.000 2.336 530 G HA2 -0.327 3.700 3.960 0.112 0.000 0.233 530 G HA3 -0.327 3.700 3.960 0.112 0.000 0.233 530 G C 0.139 174.948 174.900 -0.150 0.000 1.053 530 G CA 0.274 45.263 45.100 -0.184 0.000 0.625 530 G HN 0.625 nan 8.290 nan 0.000 0.511 531 H N 2.029 121.128 119.070 0.048 0.000 2.742 531 H HA 0.412 5.035 4.556 0.112 0.000 0.302 531 H C -0.084 175.243 175.328 -0.002 0.000 1.069 531 H CA -0.375 55.666 56.048 -0.011 0.000 1.446 531 H CB 1.011 30.717 29.762 -0.092 0.000 1.462 531 H HN 0.298 nan 8.280 nan 0.000 0.499 532 D N 3.265 123.715 120.400 0.084 0.000 2.487 532 D HA -0.072 4.635 4.640 0.112 0.000 0.243 532 D C 1.262 177.586 176.300 0.040 0.000 1.154 532 D CA 0.041 54.059 54.000 0.029 0.000 0.876 532 D CB 0.811 41.615 40.800 0.006 0.000 1.161 532 D HN 0.513 nan 8.370 nan 0.000 0.478 533 L N 3.642 124.879 121.223 0.023 0.000 2.201 533 L HA -0.166 4.242 4.340 0.112 0.000 0.212 533 L C 2.473 179.356 176.870 0.022 0.000 1.105 533 L CA 0.892 55.756 54.840 0.039 0.000 0.775 533 L CB -0.397 41.661 42.059 -0.003 0.000 0.913 533 L HN 0.491 nan 8.230 nan 0.000 0.440 534 A N 0.379 123.201 122.820 0.004 0.000 1.958 534 A HA -0.222 4.165 4.320 0.112 0.000 0.221 534 A C 2.170 179.754 177.584 0.001 0.000 1.178 534 A CA 1.867 53.907 52.037 0.005 0.000 0.642 534 A CB -0.488 18.513 19.000 0.001 0.000 0.816 534 A HN 0.459 nan 8.150 nan 0.000 0.453 535 L N -1.753 119.465 121.223 -0.009 0.000 2.515 535 L HA 0.267 4.674 4.340 0.112 0.000 0.223 535 L C 1.421 178.252 176.870 -0.065 0.000 1.079 535 L CA 0.084 54.902 54.840 -0.035 0.000 0.857 535 L CB -0.175 41.857 42.059 -0.045 0.000 1.050 535 L HN 0.354 nan 8.230 nan 0.000 0.476 536 A N 0.382 123.175 122.820 -0.044 0.000 2.445 536 A HA -0.012 4.375 4.320 0.112 0.000 0.242 536 A C -0.029 177.558 177.584 0.005 0.000 1.075 536 A CA -0.177 51.814 52.037 -0.076 0.000 0.777 536 A CB 0.032 19.083 19.000 0.085 0.000 1.013 536 A HN 0.177 nan 8.150 nan 0.000 0.493 537 D N 2.051 122.441 120.400 -0.016 0.000 2.417 537 D HA 0.128 4.835 4.640 0.112 0.000 0.250 537 D C -1.604 174.802 176.300 0.178 0.000 1.166 537 D CA -1.266 52.771 54.000 0.063 0.000 0.881 537 D CB 1.071 41.895 40.800 0.041 0.000 1.164 537 D HN 0.148 nan 8.370 nan 0.000 0.467 538 P HA -0.049 nan 4.420 nan 0.000 0.223 538 P C 0.876 178.242 177.300 0.110 0.000 1.151 538 P CA 0.635 63.802 63.100 0.111 0.000 0.787 538 P CB 0.363 32.107 31.700 0.073 0.000 0.788 539 N N -1.557 117.213 118.700 0.118 0.000 2.207 539 N HA -0.137 4.670 4.740 0.112 0.000 0.182 539 N C 1.665 177.250 175.510 0.125 0.000 1.020 539 N CA 0.878 53.987 53.050 0.099 0.000 0.858 539 N CB -0.820 37.717 38.487 0.084 0.000 0.991 539 N HN 0.234 nan 8.380 nan 0.000 0.427 540 W N 2.623 123.917 121.300 -0.009 0.000 2.333 540 W HA -0.164 4.565 4.660 0.114 0.000 0.316 540 W C 2.193 178.712 176.519 -0.001 0.000 1.215 540 W CA 0.990 58.331 57.345 -0.008 0.000 1.278 540 W CB -0.617 28.831 29.460 -0.021 0.000 1.154 540 W HN 0.009 nan 8.180 nan 0.000 0.486 541 L N 1.846 123.130 121.223 0.101 0.000 2.043 541 L HA -0.190 4.217 4.340 0.112 0.000 0.212 541 L C 2.696 179.423 176.870 -0.238 0.000 1.075 541 L CA 2.499 57.227 54.840 -0.187 0.000 0.752 541 L CB -1.173 40.932 42.059 0.076 0.000 0.891 541 L HN 0.150 nan 8.230 nan 0.000 0.432 542 R N -0.504 119.934 120.500 -0.103 0.000 2.096 542 R HA -0.146 4.262 4.340 0.112 0.000 0.235 542 R C 2.356 178.580 176.300 -0.127 0.000 1.127 542 R CA 1.601 57.654 56.100 -0.077 0.000 0.968 542 R CB -0.153 30.145 30.300 -0.004 0.000 0.861 542 R HN 0.413 nan 8.270 nan 0.000 0.440 543 R N -0.396 120.003 120.500 -0.170 0.000 2.193 543 R HA -0.059 4.348 4.340 0.112 0.000 0.213 543 R C 2.113 178.255 176.300 -0.263 0.000 1.055 543 R CA 0.772 56.766 56.100 -0.178 0.000 0.995 543 R CB 0.003 30.216 30.300 -0.145 0.000 0.893 543 R HN 0.143 nan 8.270 nan 0.000 0.459 544 Q N -0.016 119.521 119.800 -0.439 0.000 2.230 544 Q HA 0.025 4.432 4.340 0.112 0.000 0.202 544 Q C -0.135 175.703 176.000 -0.271 0.000 0.963 544 Q CA 0.793 56.309 55.803 -0.478 0.000 0.866 544 Q CB 0.648 28.876 28.738 -0.850 0.000 0.931 544 Q HN 0.004 nan 8.270 nan 0.000 0.452 545 V N 0.336 120.116 119.914 -0.223 0.000 2.409 545 V HA 0.675 4.862 4.120 0.112 0.000 0.291 545 V C 0.143 176.169 176.094 -0.114 0.000 1.020 545 V CA -0.703 61.506 62.300 -0.151 0.000 0.848 545 V CB 1.323 33.053 31.823 -0.155 0.000 0.990 545 V HN 0.136 nan 8.190 nan 0.000 0.430 546 G N 3.339 112.080 108.800 -0.098 0.000 2.343 546 G HA2 0.605 4.633 3.960 0.112 0.000 0.319 546 G HA3 0.605 4.633 3.960 0.112 0.000 0.319 546 G C -0.981 173.852 174.900 -0.112 0.000 1.126 546 G CA -0.428 44.615 45.100 -0.095 0.000 0.889 546 G HN 0.548 nan 8.290 nan 0.000 0.457 547 V N 2.708 122.564 119.914 -0.097 0.000 2.448 547 V HA 0.238 4.425 4.120 0.112 0.000 0.295 547 V C 0.087 176.096 176.094 -0.142 0.000 1.025 547 V CA -0.757 61.482 62.300 -0.101 0.000 0.859 547 V CB 1.797 33.609 31.823 -0.018 0.000 0.988 547 V HN 0.538 nan 8.190 nan 0.000 0.431 548 V N 6.955 126.715 119.914 -0.256 0.000 2.370 548 V HA 0.234 4.421 4.120 0.112 0.000 0.257 548 V C 0.313 176.349 176.094 -0.096 0.000 1.064 548 V CA -0.014 62.131 62.300 -0.259 0.000 0.975 548 V CB 0.172 31.663 31.823 -0.553 0.000 1.067 548 V HN 0.595 nan 8.190 nan 0.000 0.485 549 L N 4.255 125.452 121.223 -0.042 0.000 2.453 549 L HA 0.378 4.785 4.340 0.112 0.000 0.261 549 L C 0.494 177.373 176.870 0.015 0.000 1.179 549 L CA -0.366 54.477 54.840 0.005 0.000 0.813 549 L CB 0.516 42.584 42.059 0.015 0.000 1.110 549 L HN 0.475 nan 8.230 nan 0.000 0.466 550 Q N 1.231 121.049 119.800 0.030 0.000 2.230 550 Q HA 0.117 4.524 4.340 0.112 0.000 0.253 550 Q C -0.601 175.411 176.000 0.021 0.000 0.919 550 Q CA -0.354 55.466 55.803 0.027 0.000 0.908 550 Q CB 1.376 30.133 28.738 0.032 0.000 1.245 550 Q HN 0.530 nan 8.270 nan 0.000 0.437 551 D N 2.105 122.514 120.400 0.015 0.000 2.740 551 D HA -0.234 4.474 4.640 0.112 0.000 0.231 551 D C -0.252 176.056 176.300 0.013 0.000 1.194 551 D CA 0.814 54.821 54.000 0.012 0.000 0.673 551 D CB -0.661 40.144 40.800 0.009 0.000 0.995 551 D HN 0.609 nan 8.370 nan 0.000 0.411 552 N N -0.446 118.262 118.700 0.014 0.000 2.466 552 N HA 0.120 4.927 4.740 0.112 0.000 0.272 552 N C -1.065 174.454 175.510 0.014 0.000 1.455 552 N CA -0.156 52.902 53.050 0.013 0.000 0.875 552 N CB 0.986 39.482 38.487 0.014 0.000 1.372 552 N HN -0.081 nan 8.380 nan 0.000 0.492 553 V N 2.143 122.067 119.914 0.017 0.000 2.383 553 V HA 0.317 4.504 4.120 0.112 0.000 0.275 553 V C 0.317 176.422 176.094 0.018 0.000 1.036 553 V CA -0.709 61.603 62.300 0.021 0.000 0.889 553 V CB 1.216 33.056 31.823 0.029 0.000 0.985 553 V HN 0.203 nan 8.190 nan 0.000 0.459 554 L N 6.163 127.397 121.223 0.018 0.000 2.530 554 L HA 0.146 4.554 4.340 0.112 0.000 0.273 554 L C 1.404 178.284 176.870 0.018 0.000 1.141 554 L CA -0.041 54.808 54.840 0.016 0.000 0.905 554 L CB 0.083 42.151 42.059 0.015 0.000 1.202 554 L HN 0.648 nan 8.230 nan 0.000 0.473 555 L N 2.671 123.903 121.223 0.014 0.000 2.083 555 L HA -0.150 4.257 4.340 0.112 0.000 0.209 555 L C 1.694 178.573 176.870 0.014 0.000 1.083 555 L CA 1.038 55.886 54.840 0.013 0.000 0.752 555 L CB -0.382 41.683 42.059 0.009 0.000 0.899 555 L HN 0.720 nan 8.230 nan 0.000 0.433 556 N N 0.745 119.452 118.700 0.012 0.000 2.485 556 N HA 0.041 4.848 4.740 0.112 0.000 0.199 556 N C 0.018 175.538 175.510 0.015 0.000 1.236 556 N CA 0.463 53.520 53.050 0.012 0.000 0.852 556 N CB 0.233 38.726 38.487 0.009 0.000 1.018 556 N HN 0.385 nan 8.380 nan 0.000 0.457 557 R N -0.537 119.974 120.500 0.019 0.000 2.774 557 R HA 0.273 4.680 4.340 0.112 0.000 0.272 557 R C -0.116 176.202 176.300 0.031 0.000 1.000 557 R CA -0.640 55.474 56.100 0.024 0.000 0.906 557 R CB 1.512 31.826 30.300 0.022 0.000 1.227 557 R HN 0.025 nan 8.270 nan 0.000 0.468 558 S N 0.177 115.899 115.700 0.037 0.000 2.624 558 S HA 0.201 4.738 4.470 0.112 0.000 0.263 558 S C 1.475 176.111 174.600 0.061 0.000 1.287 558 S CA -0.601 57.628 58.200 0.048 0.000 0.990 558 S CB 0.506 63.740 63.200 0.056 0.000 0.950 558 S HN 0.596 nan 8.310 nan 0.000 0.561 559 I N 0.672 121.285 120.570 0.071 0.000 2.179 559 I HA -0.127 4.110 4.170 0.112 0.000 0.242 559 I C 2.384 178.584 176.117 0.138 0.000 1.088 559 I CA 1.359 62.707 61.300 0.080 0.000 1.357 559 I CB -0.351 37.656 38.000 0.012 0.000 1.051 559 I HN 0.711 nan 8.210 nan 0.000 0.409 560 I N 0.855 121.541 120.570 0.194 0.000 2.286 560 I HA -0.321 3.916 4.170 0.112 0.000 0.248 560 I C 1.935 178.100 176.117 0.080 0.000 1.115 560 I CA 1.784 63.184 61.300 0.167 0.000 1.392 560 I CB -0.168 37.913 38.000 0.135 0.000 1.065 560 I HN 0.192 nan 8.210 nan 0.000 0.418 561 D N 0.801 121.240 120.400 0.065 0.000 2.097 561 D HA -0.184 4.523 4.640 0.112 0.000 0.195 561 D C 1.951 178.274 176.300 0.038 0.000 0.989 561 D CA 1.045 55.070 54.000 0.041 0.000 0.827 561 D CB -0.499 40.322 40.800 0.035 0.000 0.966 561 D HN 0.355 nan 8.370 nan 0.000 0.456 562 N N 0.367 119.095 118.700 0.046 0.000 2.149 562 N HA -0.107 4.701 4.740 0.112 0.000 0.188 562 N C 1.950 177.485 175.510 0.041 0.000 1.019 562 N CA 0.596 53.671 53.050 0.042 0.000 0.857 562 N CB -0.026 38.489 38.487 0.047 0.000 0.997 562 N HN 0.290 nan 8.380 nan 0.000 0.426 563 I N 0.259 120.862 120.570 0.055 0.000 2.406 563 I HA -0.132 4.105 4.170 0.112 0.000 0.249 563 I C 1.573 177.707 176.117 0.028 0.000 1.122 563 I CA 0.738 62.068 61.300 0.049 0.000 1.431 563 I CB -0.052 37.995 38.000 0.079 0.000 1.087 563 I HN 0.068 nan 8.210 nan 0.000 0.424 564 S N 0.498 116.213 115.700 0.025 0.000 2.583 564 S HA 0.159 4.696 4.470 0.112 0.000 0.239 564 S C 0.610 175.215 174.600 0.009 0.000 0.966 564 S CA -0.429 57.777 58.200 0.011 0.000 0.973 564 S CB -0.345 62.858 63.200 0.004 0.000 0.794 564 S HN 0.200 nan 8.310 nan 0.000 0.463 565 L N 2.134 123.364 121.223 0.012 0.000 2.376 565 L HA 0.606 5.013 4.340 0.112 0.000 0.250 565 L C 0.679 177.553 176.870 0.007 0.000 1.335 565 L CA 0.478 55.324 54.840 0.010 0.000 1.214 565 L CB -0.663 41.403 42.059 0.013 0.000 1.395 565 L HN 0.507 nan 8.230 nan 0.000 0.424 566 A N 2.828 125.650 122.820 0.004 0.000 2.511 566 A HA 0.089 4.476 4.320 0.112 0.000 0.201 566 A C 0.503 178.088 177.584 0.002 0.000 1.628 566 A CA -0.036 52.002 52.037 0.003 0.000 1.578 566 A CB -0.194 18.805 19.000 -0.001 0.000 1.443 566 A HN 0.446 nan 8.150 nan 0.000 0.514 567 N N 0.861 119.560 118.700 -0.001 0.000 2.841 567 N HA 0.393 5.200 4.740 0.112 0.000 0.257 567 N C -2.307 173.201 175.510 -0.002 0.000 1.396 567 N CA -1.638 51.411 53.050 -0.002 0.000 0.823 567 N CB 1.313 39.797 38.487 -0.005 0.000 1.162 567 N HN -0.015 nan 8.380 nan 0.000 0.503 568 P HA -0.113 nan 4.420 nan 0.000 0.218 568 P C 0.923 178.220 177.300 -0.004 0.000 1.146 568 P CA 1.092 64.192 63.100 -0.000 0.000 0.820 568 P CB 0.128 31.830 31.700 0.002 0.000 0.778 569 G N -1.361 107.436 108.800 -0.006 0.000 3.518 569 G HA2 0.303 4.330 3.960 0.112 0.000 0.273 569 G HA3 0.303 4.330 3.960 0.112 0.000 0.273 569 G C 0.389 175.281 174.900 -0.014 0.000 1.199 569 G CA -0.251 44.844 45.100 -0.009 0.000 0.899 569 G HN 0.269 nan 8.290 nan 0.000 0.533 570 M N -1.351 118.239 119.600 -0.016 0.000 2.267 570 M HA 0.624 5.171 4.480 0.112 0.000 0.303 570 M C 0.197 176.477 176.300 -0.032 0.000 1.164 570 M CA -0.460 54.826 55.300 -0.022 0.000 1.060 570 M CB 0.727 33.315 32.600 -0.020 0.000 1.455 570 M HN -0.180 nan 8.290 nan 0.000 0.483 571 S N 0.804 116.481 115.700 -0.039 0.000 2.552 571 S HA -0.002 4.535 4.470 0.112 0.000 0.289 571 S C 1.037 175.595 174.600 -0.070 0.000 1.304 571 S CA -0.531 57.638 58.200 -0.051 0.000 1.063 571 S CB 1.121 64.289 63.200 -0.054 0.000 0.848 571 S HN 0.629 nan 8.310 nan 0.000 0.499 572 V N 3.772 123.635 119.914 -0.085 0.000 2.392 572 V HA -0.219 3.968 4.120 0.112 0.000 0.249 572 V C 1.878 177.881 176.094 -0.153 0.000 1.059 572 V CA 2.210 64.427 62.300 -0.139 0.000 1.051 572 V CB -0.587 31.153 31.823 -0.138 0.000 0.658 572 V HN 0.875 nan 8.190 nan 0.000 0.455 573 E N 0.164 120.301 120.200 -0.105 0.000 2.058 573 E HA -0.246 4.171 4.350 0.112 0.000 0.194 573 E C 2.242 178.808 176.600 -0.056 0.000 0.997 573 E CA 1.844 58.193 56.400 -0.086 0.000 0.801 573 E CB -0.282 29.375 29.700 -0.072 0.000 0.746 573 E HN 0.604 nan 8.360 nan 0.000 0.450 574 K N 0.033 120.404 120.400 -0.048 0.000 2.097 574 K HA -0.057 4.331 4.320 0.112 0.000 0.205 574 K C 2.076 178.684 176.600 0.013 0.000 1.050 574 K CA 0.958 57.241 56.287 -0.006 0.000 0.938 574 K CB -0.064 32.423 32.500 -0.022 0.000 0.718 574 K HN -0.029 nan 8.250 nan 0.000 0.442 575 V N 1.797 121.681 119.914 -0.050 0.000 2.343 575 V HA -0.254 3.933 4.120 0.112 0.000 0.247 575 V C 2.155 178.200 176.094 -0.081 0.000 1.051 575 V CA 1.407 63.667 62.300 -0.068 0.000 1.036 575 V CB -0.400 31.341 31.823 -0.138 0.000 0.654 575 V HN 0.280 nan 8.190 nan 0.000 0.451 576 I N -0.847 119.630 120.570 -0.155 0.000 2.202 576 I HA -0.212 4.025 4.170 0.112 0.000 0.242 576 I C 2.388 178.448 176.117 -0.095 0.000 1.091 576 I CA 1.832 63.027 61.300 -0.175 0.000 1.368 576 I CB -1.181 36.672 38.000 -0.245 0.000 1.058 576 I HN 0.380 nan 8.210 nan 0.000 0.410 577 Y N 2.193 122.408 120.300 -0.142 0.000 2.128 577 Y HA -0.269 4.348 4.550 0.112 0.000 0.284 577 Y C 2.612 178.471 175.900 -0.068 0.000 1.154 577 Y CA 2.009 60.045 58.100 -0.106 0.000 1.149 577 Y CB -0.346 38.063 38.460 -0.085 0.000 0.976 577 Y HN 0.130 nan 8.280 nan 0.000 0.505 578 A N 0.103 122.901 122.820 -0.037 0.000 1.930 578 A HA -0.037 4.350 4.320 0.112 0.000 0.217 578 A C 2.399 179.929 177.584 -0.089 0.000 1.175 578 A CA 1.643 53.631 52.037 -0.083 0.000 0.627 578 A CB -1.410 17.597 19.000 0.011 0.000 0.815 578 A HN 0.578 nan 8.150 nan 0.000 0.443 579 A N -0.295 122.512 122.820 -0.022 0.000 1.969 579 A HA -0.120 4.267 4.320 0.112 0.000 0.218 579 A C 2.095 179.670 177.584 -0.015 0.000 1.169 579 A CA 1.761 53.815 52.037 0.028 0.000 0.635 579 A CB -0.340 18.769 19.000 0.181 0.000 0.810 579 A HN 0.539 nan 8.150 nan 0.000 0.445 580 K N -0.429 119.914 120.400 -0.096 0.000 2.025 580 K HA 0.039 4.426 4.320 0.112 0.000 0.207 580 K C 1.835 178.339 176.600 -0.159 0.000 1.049 580 K CA 1.215 57.432 56.287 -0.116 0.000 0.933 580 K CB -0.342 32.032 32.500 -0.210 0.000 0.714 580 K HN 0.437 nan 8.250 nan 0.000 0.438 581 L N 0.492 121.545 121.223 -0.284 0.000 2.042 581 L HA -0.201 4.207 4.340 0.112 0.000 0.210 581 L C 2.420 179.219 176.870 -0.119 0.000 1.076 581 L CA 1.216 55.907 54.840 -0.247 0.000 0.749 581 L CB -0.475 41.394 42.059 -0.316 0.000 0.893 581 L HN 0.228 nan 8.230 nan 0.000 0.432 582 A N -0.540 122.234 122.820 -0.077 0.000 2.119 582 A HA 0.144 4.532 4.320 0.112 0.000 0.217 582 A C 1.730 179.330 177.584 0.027 0.000 1.153 582 A CA 0.887 52.919 52.037 -0.008 0.000 0.692 582 A CB -0.571 18.432 19.000 0.006 0.000 0.799 582 A HN 0.559 nan 8.150 nan 0.000 0.458 583 G N -2.266 106.543 108.800 0.015 0.000 2.160 583 G HA2 -0.010 4.018 3.960 0.112 0.000 0.244 583 G HA3 -0.010 4.018 3.960 0.112 0.000 0.244 583 G C 0.800 175.758 174.900 0.097 0.000 1.022 583 G CA 0.793 45.928 45.100 0.057 0.000 0.741 583 G HN 1.410 nan 8.290 nan 0.000 0.508 584 A N -1.094 121.731 122.820 0.007 0.000 2.035 584 A HA 0.414 4.801 4.320 0.112 0.000 0.208 584 A C 1.563 178.812 177.584 -0.558 0.000 1.206 584 A CA 1.576 53.469 52.037 -0.240 0.000 0.773 584 A CB -0.230 18.656 19.000 -0.189 0.000 0.878 584 A HN 0.937 nan 8.150 nan 0.000 0.469 585 H N 1.274 120.172 119.070 -0.287 0.000 2.319 585 H HA -0.175 4.393 4.556 0.019 0.000 0.297 585 H C 1.401 176.588 175.328 -0.235 0.000 1.097 585 H CA 2.339 58.262 56.048 -0.209 0.000 1.285 585 H CB -0.084 29.661 29.762 -0.028 0.000 1.368 585 H HN 0.378 nan 8.280 nan 0.000 0.495 586 D N -0.192 120.062 120.400 -0.242 0.000 2.106 586 D HA -0.192 4.515 4.640 0.112 0.000 0.191 586 D C 2.229 178.416 176.300 -0.188 0.000 0.997 586 D CA 1.727 55.605 54.000 -0.204 0.000 0.834 586 D CB -0.798 39.994 40.800 -0.013 0.000 0.956 586 D HN 0.594 nan 8.370 nan 0.000 0.448 587 F N 0.685 120.562 119.950 -0.120 0.000 2.186 587 F HA 0.016 4.620 4.527 0.128 0.000 0.299 587 F C 2.087 177.784 175.800 -0.172 0.000 1.090 587 F CA 0.620 58.551 58.000 -0.115 0.000 1.307 587 F CB -0.940 38.017 39.000 -0.073 0.000 1.019 587 F HN -0.096 nan 8.300 nan 0.000 0.489 588 I N 1.328 121.396 120.570 -0.837 0.000 2.179 588 I HA -0.283 3.954 4.170 0.112 0.000 0.242 588 I C 2.763 178.610 176.117 -0.450 0.000 1.088 588 I CA 1.725 62.604 61.300 -0.702 0.000 1.357 588 I CB -0.809 36.517 38.000 -1.125 0.000 1.051 588 I HN 0.428 nan 8.210 nan 0.000 0.409 589 S N 0.200 115.624 115.700 -0.460 0.000 2.474 589 S HA -0.131 4.407 4.470 0.112 0.000 0.235 589 S C 1.417 175.929 174.600 -0.147 0.000 0.997 589 S CA 0.890 58.917 58.200 -0.287 0.000 0.949 589 S CB -0.417 62.533 63.200 -0.416 0.000 0.766 589 S HN 0.540 nan 8.310 nan 0.000 0.517 590 E N 0.168 120.299 120.200 -0.116 0.000 2.476 590 E HA 0.251 4.668 4.350 0.112 0.000 0.196 590 E C -0.890 175.698 176.600 -0.019 0.000 1.029 590 E CA -0.348 56.025 56.400 -0.045 0.000 0.896 590 E CB 0.198 29.887 29.700 -0.018 0.000 1.012 590 E HN 0.345 nan 8.360 nan 0.000 0.475 591 L N 0.954 122.157 121.223 -0.033 0.000 2.350 591 L HA 0.162 4.569 4.340 0.112 0.000 0.275 591 L C 1.489 178.352 176.870 -0.012 0.000 1.099 591 L CA 0.189 55.022 54.840 -0.012 0.000 0.808 591 L CB 1.000 43.048 42.059 -0.018 0.000 1.149 591 L HN -0.121 nan 8.230 nan 0.000 0.442 592 R N 1.716 122.215 120.500 -0.001 0.000 2.136 592 R HA -0.178 4.229 4.340 0.112 0.000 0.242 592 R C 1.139 177.443 176.300 0.006 0.000 1.131 592 R CA 1.999 58.100 56.100 0.003 0.000 0.937 592 R CB 0.015 30.318 30.300 0.005 0.000 0.863 592 R HN 0.640 nan 8.270 nan 0.000 0.435 593 E N -0.418 119.786 120.200 0.007 0.000 2.479 593 E HA 0.176 4.593 4.350 0.112 0.000 0.193 593 E C 1.174 177.786 176.600 0.020 0.000 1.049 593 E CA 0.627 57.037 56.400 0.017 0.000 0.870 593 E CB 0.086 29.797 29.700 0.019 0.000 0.944 593 E HN 0.520 nan 8.360 nan 0.000 0.492 594 G N 1.685 110.478 108.800 -0.010 0.000 2.591 594 G HA2 -0.405 3.622 3.960 0.112 0.000 0.298 594 G HA3 -0.405 3.622 3.960 0.112 0.000 0.298 594 G C 0.765 175.610 174.900 -0.093 0.000 1.195 594 G CA 0.562 45.636 45.100 -0.044 0.000 0.989 594 G HN 0.328 nan 8.290 nan 0.000 0.551 595 Y N 1.916 122.210 120.300 -0.011 0.000 2.509 595 Y HA 0.039 4.640 4.550 0.085 0.000 0.293 595 Y C 2.857 178.761 175.900 0.005 0.000 1.133 595 Y CA 1.506 59.603 58.100 -0.006 0.000 1.283 595 Y CB 0.057 38.517 38.460 0.001 0.000 1.001 595 Y HN 0.337 nan 8.280 nan 0.000 0.555 596 N N -0.671 118.106 118.700 0.128 0.000 2.467 596 N HA -0.037 4.771 4.740 0.112 0.000 0.184 596 N C 0.152 175.691 175.510 0.048 0.000 1.106 596 N CA 0.438 53.535 53.050 0.080 0.000 0.892 596 N CB -0.301 38.224 38.487 0.064 0.000 0.969 596 N HN 0.094 nan 8.380 nan 0.000 0.454 597 T N 3.028 117.600 114.554 0.031 0.000 2.800 597 T HA -0.029 4.389 4.350 0.112 0.000 0.283 597 T C 0.782 175.498 174.700 0.027 0.000 0.999 597 T CA 0.064 62.176 62.100 0.020 0.000 1.176 597 T CB 0.441 69.313 68.868 0.007 0.000 0.973 597 T HN -0.004 nan 8.240 nan 0.000 0.519 598 I N 5.361 125.945 120.570 0.025 0.000 2.505 598 I HA -0.018 4.219 4.170 0.112 0.000 0.287 598 I C 1.848 177.979 176.117 0.024 0.000 1.104 598 I CA 0.024 61.338 61.300 0.024 0.000 1.387 598 I CB 0.134 38.146 38.000 0.019 0.000 1.404 598 I HN 0.494 nan 8.210 nan 0.000 0.528 599 V N 6.897 126.828 119.914 0.028 0.000 2.324 599 V HA -0.212 3.975 4.120 0.112 0.000 0.250 599 V C 1.777 177.883 176.094 0.019 0.000 1.060 599 V CA 1.815 64.133 62.300 0.030 0.000 1.042 599 V CB -0.928 30.916 31.823 0.035 0.000 0.650 599 V HN 0.967 nan 8.190 nan 0.000 0.450 600 G N 0.454 109.263 108.800 0.015 0.000 2.690 600 G HA2 0.100 4.127 3.960 0.112 0.000 0.239 600 G HA3 0.100 4.127 3.960 0.112 0.000 0.239 600 G C -0.125 174.778 174.900 0.005 0.000 1.233 600 G CA -0.428 44.677 45.100 0.009 0.000 0.847 600 G HN 0.403 nan 8.290 nan 0.000 0.588 601 E N 0.046 120.246 120.200 0.001 0.000 2.384 601 E HA 0.054 4.471 4.350 0.112 0.000 0.266 601 E C 0.834 177.433 176.600 -0.002 0.000 1.012 601 E CA 0.212 56.610 56.400 -0.003 0.000 0.901 601 E CB 1.428 31.125 29.700 -0.005 0.000 0.967 601 E HN 0.815 nan 8.360 nan 0.000 0.435 602 Q N 1.557 121.355 119.800 -0.003 0.000 4.507 602 Q HA -0.238 4.169 4.340 0.112 0.000 0.239 602 Q C 1.332 177.332 176.000 0.001 0.000 2.364 602 Q CA 1.579 57.381 55.803 -0.002 0.000 0.527 602 Q CB -1.781 26.957 28.738 -0.001 0.000 0.428 602 Q HN 0.736 nan 8.270 nan 0.000 0.727 603 G N -0.575 108.227 108.800 0.003 0.000 2.470 603 G HA2 0.184 4.211 3.960 0.112 0.000 0.220 603 G HA3 0.184 4.211 3.960 0.112 0.000 0.220 603 G C 0.932 175.836 174.900 0.006 0.000 1.121 603 G CA 1.437 46.541 45.100 0.006 0.000 0.766 603 G HN 0.921 nan 8.290 nan 0.000 0.553 604 A N -2.502 120.321 122.820 0.004 0.000 1.592 604 A HA 0.531 4.918 4.320 0.112 0.000 0.195 604 A C 1.394 178.975 177.584 -0.005 0.000 1.632 604 A CA 0.929 52.968 52.037 0.004 0.000 1.481 604 A CB -0.513 18.494 19.000 0.012 0.000 1.388 604 A HN 1.832 nan 8.150 nan 0.000 0.540 605 G N 0.355 109.150 108.800 -0.009 0.000 2.526 605 G HA2 -0.028 3.999 3.960 0.112 0.000 0.225 605 G HA3 -0.028 3.999 3.960 0.112 0.000 0.225 605 G C -0.257 174.620 174.900 -0.038 0.000 1.120 605 G CA 0.008 45.095 45.100 -0.021 0.000 0.904 605 G HN 0.734 nan 8.290 nan 0.000 0.498 606 L N 1.390 122.591 121.223 -0.036 0.000 2.380 606 L HA 0.459 4.866 4.340 0.112 0.000 0.273 606 L C 1.637 178.455 176.870 -0.088 0.000 1.138 606 L CA 0.096 54.892 54.840 -0.073 0.000 0.832 606 L CB 1.078 43.118 42.059 -0.032 0.000 1.124 606 L HN 0.627 nan 8.230 nan 0.000 0.454 607 S N 1.660 117.276 115.700 -0.140 0.000 2.626 607 S HA 0.188 4.725 4.470 0.112 0.000 0.257 607 S C 1.171 175.716 174.600 -0.092 0.000 1.288 607 S CA -0.149 57.983 58.200 -0.113 0.000 0.980 607 S CB 1.260 64.380 63.200 -0.134 0.000 0.975 607 S HN 0.754 nan 8.310 nan 0.000 0.577 608 G N -0.191 108.570 108.800 -0.065 0.000 2.408 608 G HA2 0.155 4.182 3.960 0.112 0.000 0.215 608 G HA3 0.155 4.182 3.960 0.112 0.000 0.215 608 G C 1.294 176.170 174.900 -0.041 0.000 1.156 608 G CA 0.378 45.453 45.100 -0.042 0.000 0.793 608 G HN 0.957 nan 8.290 nan 0.000 0.535 609 G N -0.014 108.750 108.800 -0.059 0.000 2.448 609 G HA2 -0.078 3.949 3.960 0.112 0.000 0.218 609 G HA3 -0.078 3.949 3.960 0.112 0.000 0.218 609 G C 1.720 176.582 174.900 -0.063 0.000 1.135 609 G CA 0.756 45.826 45.100 -0.049 0.000 0.784 609 G HN 0.481 nan 8.290 nan 0.000 0.543 610 Q N -0.235 119.469 119.800 -0.160 0.000 2.083 610 Q HA 0.049 4.456 4.340 0.112 0.000 0.198 610 Q C 2.807 178.824 176.000 0.029 0.000 0.969 610 Q CA 0.583 56.227 55.803 -0.265 0.000 0.838 610 Q CB -0.062 28.258 28.738 -0.697 0.000 0.900 610 Q HN 0.359 nan 8.270 nan 0.000 0.436 611 R N 0.214 120.717 120.500 0.005 0.000 2.120 611 R HA -0.173 4.234 4.340 0.112 0.000 0.234 611 R C 2.222 178.559 176.300 0.061 0.000 1.123 611 R CA 1.203 57.334 56.100 0.052 0.000 0.975 611 R CB -0.092 30.220 30.300 0.020 0.000 0.866 611 R HN 0.150 nan 8.270 nan 0.000 0.446 612 Q N 0.986 120.813 119.800 0.045 0.000 2.119 612 Q HA -0.086 4.321 4.340 0.112 0.000 0.201 612 Q C 1.798 177.844 176.000 0.076 0.000 0.972 612 Q CA 1.580 57.413 55.803 0.051 0.000 0.847 612 Q CB 0.060 28.823 28.738 0.041 0.000 0.903 612 Q HN 0.175 nan 8.270 nan 0.000 0.433 613 R N -0.545 120.023 120.500 0.113 0.000 2.092 613 R HA -0.004 4.403 4.340 0.112 0.000 0.231 613 R C 2.270 178.643 176.300 0.122 0.000 1.119 613 R CA 1.328 57.513 56.100 0.141 0.000 0.970 613 R CB -0.309 30.128 30.300 0.227 0.000 0.864 613 R HN 0.324 nan 8.270 nan 0.000 0.440 614 I N 0.588 121.247 120.570 0.147 0.000 2.264 614 I HA -0.293 3.944 4.170 0.112 0.000 0.248 614 I C 2.529 178.679 176.117 0.054 0.000 1.111 614 I CA 1.316 62.676 61.300 0.099 0.000 1.382 614 I CB -0.358 37.714 38.000 0.120 0.000 1.060 614 I HN 0.204 nan 8.210 nan 0.000 0.418 615 A N 0.818 123.663 122.820 0.043 0.000 1.933 615 A HA -0.152 4.236 4.320 0.112 0.000 0.218 615 A C 2.276 179.844 177.584 -0.027 0.000 1.175 615 A CA 1.422 53.464 52.037 0.009 0.000 0.628 615 A CB -0.729 18.276 19.000 0.008 0.000 0.814 615 A HN 0.394 nan 8.150 nan 0.000 0.444 616 I N -0.346 120.213 120.570 -0.018 0.000 2.252 616 I HA -0.243 3.994 4.170 0.112 0.000 0.245 616 I C 2.969 179.059 176.117 -0.045 0.000 1.102 616 I CA 0.934 62.199 61.300 -0.059 0.000 1.385 616 I CB -0.333 37.671 38.000 0.006 0.000 1.064 616 I HN 0.344 nan 8.210 nan 0.000 0.414 617 A N 0.895 123.711 122.820 -0.007 0.000 1.883 617 A HA -0.278 4.110 4.320 0.112 0.000 0.217 617 A C 2.442 180.023 177.584 -0.005 0.000 1.186 617 A CA 2.007 54.043 52.037 -0.002 0.000 0.624 617 A CB -0.731 18.286 19.000 0.028 0.000 0.822 617 A HN 0.364 nan 8.150 nan 0.000 0.444 618 R N -0.372 120.127 120.500 -0.002 0.000 2.083 618 R HA -0.158 4.249 4.340 0.112 0.000 0.237 618 R C 2.254 178.537 176.300 -0.029 0.000 1.137 618 R CA 1.682 57.778 56.100 -0.006 0.000 0.951 618 R CB -0.456 29.843 30.300 -0.001 0.000 0.851 618 R HN 0.442 nan 8.270 nan 0.000 0.434 619 A N 0.541 123.326 122.820 -0.059 0.000 1.972 619 A HA -0.080 4.307 4.320 0.112 0.000 0.219 619 A C 2.067 179.606 177.584 -0.074 0.000 1.169 619 A CA 1.057 53.041 52.037 -0.089 0.000 0.635 619 A CB -0.255 18.644 19.000 -0.169 0.000 0.810 619 A HN 0.383 nan 8.150 nan 0.000 0.446 620 L N -1.223 119.967 121.223 -0.056 0.000 2.529 620 L HA 0.026 4.434 4.340 0.112 0.000 0.223 620 L C 2.284 179.156 176.870 0.004 0.000 1.113 620 L CA 0.172 54.994 54.840 -0.030 0.000 0.861 620 L CB 0.067 42.106 42.059 -0.033 0.000 1.012 620 L HN 0.291 nan 8.230 nan 0.000 0.461 621 V N 0.519 120.434 119.914 0.002 0.000 2.407 621 V HA -0.240 3.947 4.120 0.112 0.000 0.248 621 V C 1.859 177.963 176.094 0.017 0.000 1.055 621 V CA 1.830 64.141 62.300 0.020 0.000 1.049 621 V CB -0.257 31.572 31.823 0.010 0.000 0.662 621 V HN 0.516 nan 8.190 nan 0.000 0.455 622 N N 0.999 119.697 118.700 -0.004 0.000 2.370 622 N HA -0.027 4.780 4.740 0.112 0.000 0.198 622 N C 0.641 176.141 175.510 -0.017 0.000 1.156 622 N CA 0.553 53.594 53.050 -0.015 0.000 0.839 622 N CB -0.952 37.518 38.487 -0.028 0.000 0.989 622 N HN 0.733 nan 8.380 nan 0.000 0.468 623 N N 0.588 119.290 118.700 0.003 0.000 2.696 623 N HA -0.116 4.691 4.740 0.112 0.000 0.256 623 N C -2.425 173.073 175.510 -0.019 0.000 1.031 623 N CA -0.286 52.770 53.050 0.010 0.000 0.730 623 N CB -0.091 38.401 38.487 0.009 0.000 0.894 623 N HN 0.184 nan 8.380 nan 0.000 0.544 624 P HA 0.009 nan 4.420 nan 0.000 0.271 624 P C 0.422 177.694 177.300 -0.046 0.000 1.216 624 P CA 0.033 63.093 63.100 -0.066 0.000 0.776 624 P CB 0.839 32.495 31.700 -0.075 0.000 0.881 625 K N 2.223 122.586 120.400 -0.062 0.000 2.365 625 K HA 0.114 4.501 4.320 0.112 0.000 0.197 625 K C 0.366 176.957 176.600 -0.015 0.000 1.042 625 K CA 0.601 56.872 56.287 -0.027 0.000 0.987 625 K CB 0.008 32.497 32.500 -0.018 0.000 0.779 625 K HN 0.381 nan 8.250 nan 0.000 0.484 626 I N 1.900 122.446 120.570 -0.041 0.000 2.436 626 I HA 0.262 4.499 4.170 0.112 0.000 0.289 626 I C -1.460 174.641 176.117 -0.027 0.000 1.010 626 I CA -1.359 59.929 61.300 -0.021 0.000 1.098 626 I CB 2.111 40.088 38.000 -0.038 0.000 1.266 626 I HN -0.005 nan 8.210 nan 0.000 0.434 627 L N 8.241 129.470 121.223 0.009 0.000 2.356 627 L HA 0.642 5.049 4.340 0.112 0.000 0.277 627 L C -1.070 175.823 176.870 0.039 0.000 0.996 627 L CA -0.163 54.670 54.840 -0.012 0.000 0.822 627 L CB 1.433 43.504 42.059 0.019 0.000 1.256 627 L HN 0.399 nan 8.230 nan 0.000 0.413 628 I N 4.984 125.537 120.570 -0.029 0.000 2.406 628 I HA 0.341 4.578 4.170 0.112 0.000 0.290 628 I C -1.095 175.007 176.117 -0.025 0.000 0.999 628 I CA -0.384 60.945 61.300 0.049 0.000 1.124 628 I CB 1.484 39.498 38.000 0.024 0.000 1.289 628 I HN 0.426 nan 8.210 nan 0.000 0.441 629 F N 4.086 124.050 119.950 0.024 0.000 2.361 629 F HA 0.294 4.886 4.527 0.109 0.000 0.364 629 F C 0.588 176.411 175.800 0.038 0.000 1.120 629 F CA -0.619 57.397 58.000 0.027 0.000 1.102 629 F CB 0.440 39.453 39.000 0.022 0.000 1.183 629 F HN 0.381 nan 8.300 nan 0.000 0.476 630 D N 2.065 122.557 120.400 0.153 0.000 2.382 630 D HA -0.031 4.676 4.640 0.112 0.000 0.240 630 D C 0.154 176.542 176.300 0.147 0.000 1.146 630 D CA -0.061 54.019 54.000 0.132 0.000 0.897 630 D CB 0.608 41.467 40.800 0.097 0.000 1.197 630 D HN 0.510 nan 8.370 nan 0.000 0.432 631 Q N 0.223 120.102 119.800 0.132 0.000 2.330 631 Q HA 0.234 4.641 4.340 0.112 0.000 0.279 631 Q C -0.769 175.287 176.000 0.093 0.000 1.024 631 Q CA -0.522 55.361 55.803 0.135 0.000 0.900 631 Q CB 0.543 29.376 28.738 0.159 0.000 1.221 631 Q HN 0.493 nan 8.270 nan 0.000 0.396 632 A N 3.714 126.562 122.820 0.046 0.000 2.492 632 A HA 0.126 4.513 4.320 0.112 0.000 0.254 632 A C 0.466 177.956 177.584 -0.156 0.000 1.091 632 A CA -0.005 51.998 52.037 -0.056 0.000 0.768 632 A CB 0.380 19.314 19.000 -0.109 0.000 1.028 632 A HN 0.884 nan 8.150 nan 0.000 0.498 633 T N 1.560 116.060 114.554 -0.090 0.000 3.105 633 T HA 0.320 4.737 4.350 0.112 0.000 0.253 633 T C 0.143 174.787 174.700 -0.094 0.000 1.047 633 T CA 0.680 62.739 62.100 -0.068 0.000 0.944 633 T CB -0.185 68.682 68.868 -0.002 0.000 1.016 633 T HN 0.602 nan 8.240 nan 0.000 0.544 634 S N 0.466 116.087 115.700 -0.132 0.000 2.587 634 S HA 0.693 5.230 4.470 0.112 0.000 0.269 634 S C -1.186 173.353 174.600 -0.101 0.000 1.154 634 S CA -1.050 57.094 58.200 -0.092 0.000 0.824 634 S CB 1.551 64.722 63.200 -0.047 0.000 1.118 634 S HN 0.320 nan 8.310 nan 0.000 0.462 635 A N 1.641 124.422 122.820 -0.066 0.000 2.290 635 A HA 0.770 5.157 4.320 0.112 0.000 0.310 635 A C -0.570 176.996 177.584 -0.031 0.000 1.202 635 A CA -0.462 51.546 52.037 -0.048 0.000 0.837 635 A CB -0.037 18.947 19.000 -0.027 0.000 1.139 635 A HN 0.678 nan 8.150 nan 0.000 0.509 636 L N 2.459 123.666 121.223 -0.026 0.000 2.360 636 L HA 0.321 4.728 4.340 0.112 0.000 0.271 636 L C 0.406 177.273 176.870 -0.003 0.000 1.057 636 L CA -1.080 53.748 54.840 -0.019 0.000 0.803 636 L CB 1.078 43.125 42.059 -0.021 0.000 1.207 636 L HN 0.845 nan 8.230 nan 0.000 0.445 637 D N 0.245 120.645 120.400 -0.001 0.000 2.400 637 D HA -0.154 4.554 4.640 0.112 0.000 0.238 637 D C 0.708 177.045 176.300 0.061 0.000 1.157 637 D CA -0.173 53.845 54.000 0.030 0.000 0.889 637 D CB 1.072 41.877 40.800 0.009 0.000 1.199 637 D HN 0.603 nan 8.370 nan 0.000 0.436 638 Y N 0.602 120.897 120.300 -0.007 0.000 2.207 638 Y HA -0.236 4.381 4.550 0.110 0.000 0.287 638 Y C 2.386 178.308 175.900 0.036 0.000 1.156 638 Y CA 2.172 60.279 58.100 0.011 0.000 1.182 638 Y CB 0.089 38.546 38.460 -0.006 0.000 0.979 638 Y HN 0.597 nan 8.280 nan 0.000 0.521 639 E N -0.945 119.345 120.200 0.149 0.000 2.107 639 E HA -0.158 4.259 4.350 0.112 0.000 0.191 639 E C 2.247 178.869 176.600 0.037 0.000 0.982 639 E CA 1.166 57.623 56.400 0.095 0.000 0.809 639 E CB -0.091 29.657 29.700 0.080 0.000 0.756 639 E HN 0.440 nan 8.360 nan 0.000 0.459 640 S N 0.664 116.367 115.700 0.004 0.000 2.368 640 S HA -0.109 4.428 4.470 0.112 0.000 0.224 640 S C 1.693 176.283 174.600 -0.018 0.000 1.029 640 S CA 0.689 58.889 58.200 -0.001 0.000 0.988 640 S CB -0.119 63.068 63.200 -0.021 0.000 0.838 640 S HN 0.265 nan 8.310 nan 0.000 0.462 641 E N 0.544 120.706 120.200 -0.064 0.000 2.110 641 E HA -0.171 4.246 4.350 0.112 0.000 0.193 641 E C 1.896 178.409 176.600 -0.146 0.000 0.988 641 E CA 0.835 57.170 56.400 -0.108 0.000 0.804 641 E CB -0.345 29.268 29.700 -0.146 0.000 0.745 641 E HN 0.609 nan 8.360 nan 0.000 0.458 642 H N 0.371 119.264 119.070 -0.295 0.000 2.363 642 H HA -0.032 4.589 4.556 0.107 0.000 0.301 642 H C 2.107 177.370 175.328 -0.108 0.000 1.074 642 H CA 1.187 57.070 56.048 -0.275 0.000 1.354 642 H CB 0.243 29.798 29.762 -0.345 0.000 1.397 642 H HN -0.050 nan 8.280 nan 0.000 0.516 643 V N 1.281 121.212 119.914 0.028 0.000 2.358 643 V HA -0.224 3.963 4.120 0.112 0.000 0.246 643 V C 2.841 178.919 176.094 -0.026 0.000 1.047 643 V CA 1.560 63.880 62.300 0.034 0.000 1.035 643 V CB -0.457 31.426 31.823 0.100 0.000 0.658 643 V HN 0.318 nan 8.190 nan 0.000 0.452 644 I N -0.781 119.776 120.570 -0.021 0.000 2.142 644 I HA -0.273 3.964 4.170 0.112 0.000 0.240 644 I C 2.547 178.631 176.117 -0.055 0.000 1.078 644 I CA 1.458 62.751 61.300 -0.011 0.000 1.343 644 I CB -0.373 37.635 38.000 0.013 0.000 1.046 644 I HN 0.247 nan 8.210 nan 0.000 0.405 645 M N -0.127 119.407 119.600 -0.111 0.000 2.159 645 M HA -0.188 4.359 4.480 0.112 0.000 0.263 645 M C 2.354 178.587 176.300 -0.112 0.000 1.063 645 M CA 1.619 56.843 55.300 -0.126 0.000 1.110 645 M CB -1.358 31.145 32.600 -0.161 0.000 1.374 645 M HN 0.068 nan 8.290 nan 0.000 0.411 646 R N 0.511 120.904 120.500 -0.178 0.000 2.120 646 R HA -0.023 4.384 4.340 0.112 0.000 0.234 646 R C 1.518 177.847 176.300 0.050 0.000 1.123 646 R CA 1.219 57.255 56.100 -0.105 0.000 0.975 646 R CB -0.358 29.837 30.300 -0.175 0.000 0.866 646 R HN 0.544 nan 8.270 nan 0.000 0.446 647 N N -0.991 117.707 118.700 -0.004 0.000 2.280 647 N HA 0.001 4.809 4.740 0.112 0.000 0.192 647 N C 0.865 176.324 175.510 -0.085 0.000 1.109 647 N CA -0.191 52.824 53.050 -0.057 0.000 0.855 647 N CB 0.255 38.711 38.487 -0.053 0.000 0.974 647 N HN 0.101 nan 8.380 nan 0.000 0.482 648 M N 1.154 120.755 119.600 0.001 0.000 2.159 648 M HA -0.161 4.386 4.480 0.112 0.000 0.263 648 M C 2.199 178.503 176.300 0.007 0.000 1.063 648 M CA 1.557 56.855 55.300 -0.004 0.000 1.110 648 M CB -1.129 31.450 32.600 -0.035 0.000 1.374 648 M HN 0.379 nan 8.290 nan 0.000 0.411 649 H N -0.725 118.330 119.070 -0.026 0.000 2.423 649 H HA -0.047 4.577 4.556 0.112 0.000 0.297 649 H C 1.602 176.931 175.328 0.001 0.000 1.075 649 H CA 1.193 57.233 56.048 -0.013 0.000 1.342 649 H CB -0.523 29.228 29.762 -0.018 0.000 1.395 649 H HN 0.339 nan 8.280 nan 0.000 0.530 650 K N 0.397 120.392 120.400 -0.674 0.000 2.076 650 K HA 0.061 4.448 4.320 0.112 0.000 0.204 650 K C 2.515 179.013 176.600 -0.171 0.000 1.051 650 K CA 1.004 57.047 56.287 -0.407 0.000 0.949 650 K CB 0.180 32.420 32.500 -0.433 0.000 0.726 650 K HN 0.192 nan 8.250 nan 0.000 0.443 651 I N 0.651 121.151 120.570 -0.117 0.000 2.286 651 I HA -0.334 3.903 4.170 0.112 0.000 0.248 651 I C 2.040 178.177 176.117 0.034 0.000 1.115 651 I CA 1.026 62.316 61.300 -0.017 0.000 1.392 651 I CB -0.140 37.902 38.000 0.069 0.000 1.065 651 I HN 0.217 nan 8.210 nan 0.000 0.418 652 C N -0.078 119.247 119.300 0.041 0.000 2.563 652 C HA 0.044 4.571 4.460 0.112 0.000 0.268 652 C C 1.417 176.434 174.990 0.047 0.000 1.365 652 C CA -0.661 58.398 59.018 0.069 0.000 1.754 652 C CB -1.062 26.719 27.740 0.068 0.000 1.932 652 C HN 0.247 nan 8.230 nan 0.000 0.536 653 K N 0.984 121.399 120.400 0.025 0.000 2.466 653 K HA 0.274 4.662 4.320 0.112 0.000 0.278 653 K C 1.212 177.835 176.600 0.037 0.000 1.048 653 K CA 1.222 57.528 56.287 0.031 0.000 1.088 653 K CB -0.208 32.303 32.500 0.018 0.000 0.884 653 K HN 0.522 nan 8.250 nan 0.000 0.478 654 G N 3.481 112.304 108.800 0.037 0.000 2.159 654 G HA2 -0.295 3.733 3.960 0.112 0.000 0.256 654 G HA3 -0.295 3.733 3.960 0.112 0.000 0.256 654 G C -0.292 174.629 174.900 0.034 0.000 0.977 654 G CA 0.360 45.480 45.100 0.034 0.000 0.652 654 G HN 0.627 nan 8.290 nan 0.000 0.531 655 R N -0.449 120.075 120.500 0.040 0.000 2.854 655 R HA 0.642 5.049 4.340 0.112 0.000 0.271 655 R C -0.744 175.585 176.300 0.049 0.000 0.994 655 R CA -0.661 55.464 56.100 0.041 0.000 0.945 655 R CB 1.300 31.626 30.300 0.044 0.000 1.194 655 R HN 0.086 nan 8.270 nan 0.000 0.476 656 T N 1.719 116.303 114.554 0.049 0.000 2.749 656 T HA 0.327 4.745 4.350 0.112 0.000 0.295 656 T C -0.336 174.404 174.700 0.067 0.000 0.936 656 T CA -0.375 61.758 62.100 0.056 0.000 1.060 656 T CB 0.860 69.762 68.868 0.057 0.000 0.904 656 T HN 0.143 nan 8.240 nan 0.000 0.500 657 V N 5.144 125.106 119.914 0.080 0.000 2.604 657 V HA 0.547 4.734 4.120 0.112 0.000 0.305 657 V C -0.262 175.897 176.094 0.108 0.000 1.043 657 V CA -0.873 61.499 62.300 0.120 0.000 0.888 657 V CB 1.884 33.792 31.823 0.142 0.000 0.995 657 V HN 0.790 nan 8.190 nan 0.000 0.429 658 I N 5.236 125.890 120.570 0.140 0.000 2.436 658 I HA 0.528 4.765 4.170 0.112 0.000 0.289 658 I C -0.846 175.371 176.117 0.167 0.000 1.010 658 I CA -0.332 61.039 61.300 0.118 0.000 1.098 658 I CB 1.887 39.946 38.000 0.099 0.000 1.266 658 I HN 0.445 nan 8.210 nan 0.000 0.434 659 I N 6.853 127.484 120.570 0.101 0.000 2.389 659 I HA 0.353 4.590 4.170 0.112 0.000 0.288 659 I C -0.548 175.618 176.117 0.082 0.000 0.999 659 I CA -0.700 60.653 61.300 0.089 0.000 1.129 659 I CB 1.642 39.597 38.000 -0.076 0.000 1.288 659 I HN 0.278 nan 8.210 nan 0.000 0.444 660 I N 5.731 126.371 120.570 0.117 0.000 2.312 660 I HA 0.414 4.651 4.170 0.112 0.000 0.291 660 I C 0.587 176.765 176.117 0.102 0.000 1.031 660 I CA -0.239 61.121 61.300 0.100 0.000 1.293 660 I CB 0.871 38.937 38.000 0.109 0.000 1.403 660 I HN 0.543 nan 8.210 nan 0.000 0.484 661 A N 6.178 129.050 122.820 0.088 0.000 2.317 661 A HA 0.365 4.752 4.320 0.112 0.000 0.327 661 A C 0.943 178.597 177.584 0.117 0.000 1.178 661 A CA -0.464 51.629 52.037 0.093 0.000 0.817 661 A CB 0.778 19.818 19.000 0.066 0.000 1.189 661 A HN 0.825 nan 8.150 nan 0.000 0.489 662 H N 1.841 120.924 119.070 0.022 0.000 2.267 662 H HA 0.027 4.651 4.556 0.113 0.000 0.302 662 H C 0.089 175.417 175.328 -0.000 0.000 1.056 662 H CA 1.428 57.484 56.048 0.013 0.000 1.269 662 H CB 0.266 30.034 29.762 0.011 0.000 1.385 662 H HN 0.651 nan 8.280 nan 0.000 0.501 663 R N 1.445 122.027 120.500 0.135 0.000 2.308 663 R HA 0.103 4.510 4.340 0.112 0.000 0.305 663 R C 1.642 177.958 176.300 0.028 0.000 1.053 663 R CA -0.149 55.976 56.100 0.041 0.000 0.957 663 R CB 0.722 31.048 30.300 0.043 0.000 1.022 663 R HN 0.310 nan 8.270 nan 0.000 0.461 664 L N 1.145 122.371 121.223 0.005 0.000 2.042 664 L HA -0.274 4.133 4.340 0.112 0.000 0.210 664 L C 2.150 179.056 176.870 0.060 0.000 1.076 664 L CA 1.975 56.847 54.840 0.054 0.000 0.749 664 L CB -0.763 41.304 42.059 0.014 0.000 0.893 664 L HN 0.832 nan 8.230 nan 0.000 0.432 665 S N -0.918 114.791 115.700 0.014 0.000 2.407 665 S HA -0.251 4.287 4.470 0.112 0.000 0.235 665 S C 1.873 176.457 174.600 -0.027 0.000 1.036 665 S CA 1.975 60.167 58.200 -0.013 0.000 1.013 665 S CB -0.988 62.195 63.200 -0.028 0.000 0.820 665 S HN 0.423 nan 8.310 nan 0.000 0.476 666 T N 1.854 116.399 114.554 -0.015 0.000 2.737 666 T HA -0.058 4.359 4.350 0.112 0.000 0.269 666 T C 1.517 176.188 174.700 -0.049 0.000 1.040 666 T CA 1.696 63.775 62.100 -0.035 0.000 1.142 666 T CB -0.506 68.350 68.868 -0.019 0.000 0.861 666 T HN 0.763 nan 8.240 nan 0.000 0.456 667 V N -1.379 118.527 119.914 -0.015 0.000 3.085 667 V HA 0.463 4.651 4.120 0.112 0.000 0.345 667 V C 1.574 177.665 176.094 -0.005 0.000 1.397 667 V CA -0.562 61.731 62.300 -0.013 0.000 1.165 667 V CB -0.040 31.794 31.823 0.019 0.000 1.153 667 V HN 0.176 nan 8.190 nan 0.000 0.495 668 K N 2.009 122.379 120.400 -0.050 0.000 2.074 668 K HA -0.182 4.205 4.320 0.112 0.000 0.209 668 K C 1.224 177.770 176.600 -0.092 0.000 1.048 668 K CA 2.438 58.634 56.287 -0.153 0.000 0.926 668 K CB -0.050 32.291 32.500 -0.266 0.000 0.713 668 K HN 0.715 nan 8.250 nan 0.000 0.444 669 N N -0.165 118.498 118.700 -0.062 0.000 2.235 669 N HA 0.128 4.935 4.740 0.112 0.000 0.209 669 N C -0.615 174.880 175.510 -0.025 0.000 1.122 669 N CA -0.390 52.637 53.050 -0.037 0.000 0.845 669 N CB 0.899 39.361 38.487 -0.042 0.000 1.004 669 N HN 0.157 nan 8.380 nan 0.000 0.499 670 A N 0.536 123.343 122.820 -0.022 0.000 2.466 670 A HA 0.018 4.405 4.320 0.112 0.000 0.238 670 A C 0.816 178.395 177.584 -0.009 0.000 1.074 670 A CA -0.117 51.910 52.037 -0.015 0.000 0.774 670 A CB 0.362 19.355 19.000 -0.011 0.000 1.015 670 A HN 0.161 nan 8.150 nan 0.000 0.498 671 D N 0.302 120.698 120.400 -0.006 0.000 2.149 671 D HA -0.058 4.649 4.640 0.112 0.000 0.198 671 D C 0.554 176.847 176.300 -0.012 0.000 0.990 671 D CA 1.522 55.519 54.000 -0.006 0.000 0.839 671 D CB 0.088 40.888 40.800 -0.001 0.000 0.948 671 D HN 0.542 nan 8.370 nan 0.000 0.460 672 R N -0.599 119.892 120.500 -0.014 0.000 2.584 672 R HA 0.531 4.938 4.340 0.112 0.000 0.276 672 R C -0.939 175.345 176.300 -0.028 0.000 1.046 672 R CA -0.527 55.557 56.100 -0.027 0.000 0.906 672 R CB 2.338 32.627 30.300 -0.019 0.000 1.215 672 R HN -0.135 nan 8.270 nan 0.000 0.449 673 I N 3.862 124.397 120.570 -0.058 0.000 2.377 673 I HA 0.370 4.607 4.170 0.112 0.000 0.293 673 I C -0.325 175.762 176.117 -0.051 0.000 0.987 673 I CA -0.803 60.468 61.300 -0.048 0.000 1.185 673 I CB 1.454 39.400 38.000 -0.089 0.000 1.341 673 I HN 0.303 nan 8.210 nan 0.000 0.455 674 I N 7.132 127.696 120.570 -0.010 0.000 2.354 674 I HA 0.309 4.546 4.170 0.112 0.000 0.292 674 I C -0.118 176.016 176.117 0.027 0.000 0.989 674 I CA -0.693 60.602 61.300 -0.010 0.000 1.188 674 I CB 1.597 39.582 38.000 -0.026 0.000 1.342 674 I HN 0.135 nan 8.210 nan 0.000 0.457 675 V N 7.488 127.423 119.914 0.035 0.000 2.347 675 V HA 0.443 4.630 4.120 0.112 0.000 0.280 675 V C 0.305 176.426 176.094 0.045 0.000 1.021 675 V CA -0.502 61.846 62.300 0.080 0.000 0.847 675 V CB 1.401 33.301 31.823 0.129 0.000 0.990 675 V HN 0.623 nan 8.190 nan 0.000 0.444 676 M N 4.102 123.727 119.600 0.042 0.000 2.404 676 M HA 0.673 5.221 4.480 0.112 0.000 0.338 676 M C -0.553 175.768 176.300 0.035 0.000 1.150 676 M CA -0.444 54.870 55.300 0.024 0.000 1.016 676 M CB 1.987 34.593 32.600 0.010 0.000 1.672 676 M HN 0.693 nan 8.290 nan 0.000 0.448 677 E N 2.028 122.244 120.200 0.027 0.000 2.307 677 E HA 0.289 4.706 4.350 0.112 0.000 0.280 677 E C -1.336 175.277 176.600 0.023 0.000 0.900 677 E CA -0.509 55.908 56.400 0.028 0.000 0.790 677 E CB 1.044 30.761 29.700 0.029 0.000 1.261 677 E HN 0.525 nan 8.360 nan 0.000 0.405 678 K N 3.504 123.920 120.400 0.026 0.000 3.077 678 K HA -0.229 4.158 4.320 0.112 0.000 0.264 678 K C 0.661 177.277 176.600 0.027 0.000 1.008 678 K CA 0.829 57.131 56.287 0.025 0.000 0.740 678 K CB -1.777 30.733 32.500 0.017 0.000 1.273 678 K HN 1.145 nan 8.250 nan 0.000 0.477 679 G N -0.317 108.502 108.800 0.032 0.000 2.148 679 G HA2 -0.351 3.676 3.960 0.112 0.000 0.254 679 G HA3 -0.351 3.676 3.960 0.112 0.000 0.254 679 G C -0.136 174.775 174.900 0.018 0.000 0.981 679 G CA 0.914 46.035 45.100 0.034 0.000 0.670 679 G HN 0.366 nan 8.290 nan 0.000 0.528 680 K N -0.552 119.854 120.400 0.010 0.000 2.375 680 K HA 0.639 5.026 4.320 0.112 0.000 0.249 680 K C 0.085 176.680 176.600 -0.008 0.000 0.942 680 K CA -1.103 55.184 56.287 -0.000 0.000 0.806 680 K CB 1.842 34.345 32.500 0.005 0.000 1.227 680 K HN 0.120 nan 8.250 nan 0.000 0.430 681 I N 3.585 124.142 120.570 -0.022 0.000 2.363 681 I HA -0.041 4.196 4.170 0.112 0.000 0.292 681 I C 1.385 177.498 176.117 -0.008 0.000 1.075 681 I CA -0.152 61.135 61.300 -0.022 0.000 1.333 681 I CB 0.641 38.614 38.000 -0.044 0.000 1.415 681 I HN 0.503 nan 8.210 nan 0.000 0.502 682 V N 1.920 121.837 119.914 0.005 0.000 3.125 682 V HA 0.280 4.468 4.120 0.112 0.000 0.249 682 V C 0.587 176.686 176.094 0.009 0.000 1.113 682 V CA 0.628 62.933 62.300 0.010 0.000 1.106 682 V CB -0.409 31.425 31.823 0.019 0.000 0.768 682 V HN 0.723 nan 8.190 nan 0.000 0.468 683 E N 0.521 120.728 120.200 0.011 0.000 2.390 683 E HA 0.680 5.097 4.350 0.112 0.000 0.277 683 E C -1.497 175.091 176.600 -0.021 0.000 0.939 683 E CA -0.710 55.689 56.400 -0.001 0.000 0.769 683 E CB 2.067 31.779 29.700 0.019 0.000 1.251 683 E HN 0.626 nan 8.360 nan 0.000 0.450 684 Q N 0.377 120.150 119.800 -0.045 0.000 2.426 684 Q HA 0.804 5.211 4.340 0.112 0.000 0.278 684 Q C -0.530 175.417 176.000 -0.088 0.000 1.007 684 Q CA -1.292 54.473 55.803 -0.064 0.000 0.850 684 Q CB 2.720 31.433 28.738 -0.041 0.000 1.427 684 Q HN 0.720 nan 8.270 nan 0.000 0.391 685 G N 0.997 109.731 108.800 -0.111 0.000 2.341 685 G HA2 0.132 4.159 3.960 0.112 0.000 0.293 685 G HA3 0.132 4.159 3.960 0.112 0.000 0.293 685 G C -1.653 173.166 174.900 -0.136 0.000 1.298 685 G CA -1.143 43.889 45.100 -0.113 0.000 0.868 685 G HN 0.457 nan 8.290 nan 0.000 0.540 686 K N -0.595 119.741 120.400 -0.106 0.000 2.258 686 K HA 0.227 4.614 4.320 0.112 0.000 0.264 686 K C 1.328 177.844 176.600 -0.140 0.000 1.007 686 K CA -0.014 56.224 56.287 -0.081 0.000 0.941 686 K CB 0.966 33.441 32.500 -0.042 0.000 0.966 686 K HN 0.733 nan 8.250 nan 0.000 0.480 687 H N 2.626 121.576 119.070 -0.199 0.000 2.272 687 H HA -0.264 4.360 4.556 0.113 0.000 0.289 687 H C 1.940 177.171 175.328 -0.161 0.000 1.100 687 H CA 2.517 58.439 56.048 -0.210 0.000 1.209 687 H CB 0.231 29.977 29.762 -0.027 0.000 1.348 687 H HN 0.579 nan 8.280 nan 0.000 0.481 688 K N -0.155 120.114 120.400 -0.218 0.000 2.057 688 K HA -0.213 4.174 4.320 0.112 0.000 0.207 688 K C 2.254 178.730 176.600 -0.207 0.000 1.049 688 K CA 1.838 57.977 56.287 -0.247 0.000 0.931 688 K CB -0.134 32.313 32.500 -0.088 0.000 0.714 688 K HN 0.311 nan 8.250 nan 0.000 0.440 689 E N 1.050 121.155 120.200 -0.159 0.000 2.077 689 E HA -0.125 4.292 4.350 0.112 0.000 0.193 689 E C 2.053 178.554 176.600 -0.164 0.000 0.989 689 E CA 1.158 57.477 56.400 -0.135 0.000 0.800 689 E CB -0.206 29.431 29.700 -0.105 0.000 0.746 689 E HN 0.344 nan 8.360 nan 0.000 0.452 690 L N -0.214 120.857 121.223 -0.254 0.000 2.046 690 L HA -0.139 4.268 4.340 0.112 0.000 0.208 690 L C 2.366 179.167 176.870 -0.114 0.000 1.077 690 L CA 0.828 55.513 54.840 -0.259 0.000 0.747 690 L CB -0.360 41.308 42.059 -0.651 0.000 0.896 690 L HN 0.196 nan 8.230 nan 0.000 0.432 691 L N -1.045 120.077 121.223 -0.168 0.000 2.362 691 L HA -0.142 4.265 4.340 0.112 0.000 0.219 691 L C 2.362 179.167 176.870 -0.108 0.000 1.134 691 L CA 0.548 55.302 54.840 -0.144 0.000 0.807 691 L CB -0.353 41.494 42.059 -0.354 0.000 0.927 691 L HN 0.188 nan 8.230 nan 0.000 0.447 692 S N -0.986 114.651 115.700 -0.105 0.000 2.522 692 S HA -0.024 4.513 4.470 0.112 0.000 0.227 692 S C 0.548 175.123 174.600 -0.041 0.000 0.986 692 S CA 0.336 58.495 58.200 -0.069 0.000 0.929 692 S CB -0.175 62.983 63.200 -0.070 0.000 0.769 692 S HN 0.424 nan 8.310 nan 0.000 0.529 693 E N 2.145 122.326 120.200 -0.032 0.000 2.104 693 E HA 0.085 4.503 4.350 0.112 0.000 0.278 693 E C -1.893 174.709 176.600 0.005 0.000 1.127 693 E CA -1.762 54.632 56.400 -0.011 0.000 0.897 693 E CB 0.636 30.335 29.700 -0.002 0.000 1.043 693 E HN 0.110 nan 8.360 nan 0.000 0.410 694 P HA -0.209 nan 4.420 nan 0.000 0.215 694 P C 0.380 177.698 177.300 0.029 0.000 1.163 694 P CA 1.341 64.448 63.100 0.012 0.000 0.894 694 P CB 0.278 31.982 31.700 0.007 0.000 0.791 695 E N -0.792 119.424 120.200 0.026 0.000 2.370 695 E HA 0.083 4.500 4.350 0.112 0.000 0.194 695 E C -0.015 176.613 176.600 0.045 0.000 1.057 695 E CA -0.160 56.260 56.400 0.033 0.000 1.011 695 E CB -0.746 28.960 29.700 0.011 0.000 1.132 695 E HN 0.225 nan 8.360 nan 0.000 0.450 696 S N -0.175 115.563 115.700 0.064 0.000 2.560 696 S HA -0.012 4.526 4.470 0.112 0.000 0.284 696 S C 1.285 175.961 174.600 0.126 0.000 1.327 696 S CA -0.632 57.619 58.200 0.086 0.000 1.055 696 S CB 0.957 64.219 63.200 0.103 0.000 0.868 696 S HN 0.212 nan 8.310 nan 0.000 0.506 697 L N 2.558 123.851 121.223 0.117 0.000 2.021 697 L HA -0.122 4.285 4.340 0.112 0.000 0.215 697 L C 2.092 179.086 176.870 0.207 0.000 1.074 697 L CA 2.075 57.006 54.840 0.151 0.000 0.760 697 L CB -1.526 40.602 42.059 0.114 0.000 0.889 697 L HN 0.920 nan 8.230 nan 0.000 0.433 698 Y N -0.231 120.123 120.300 0.089 0.000 2.114 698 Y HA -0.319 4.298 4.550 0.111 0.000 0.282 698 Y C 2.703 178.675 175.900 0.120 0.000 1.165 698 Y CA 2.191 60.344 58.100 0.089 0.000 1.148 698 Y CB -0.497 37.988 38.460 0.041 0.000 0.972 698 Y HN 0.272 nan 8.280 nan 0.000 0.504 699 S N -0.828 114.974 115.700 0.170 0.000 2.368 699 S HA -0.242 4.295 4.470 0.112 0.000 0.225 699 S C 1.708 176.388 174.600 0.134 0.000 1.030 699 S CA 1.380 59.645 58.200 0.109 0.000 0.999 699 S CB -0.802 62.462 63.200 0.106 0.000 0.844 699 S HN 0.684 nan 8.310 nan 0.000 0.459 700 Y N 2.014 122.332 120.300 0.030 0.000 2.145 700 Y HA -0.106 4.512 4.550 0.112 0.000 0.286 700 Y C 1.872 177.766 175.900 -0.011 0.000 1.145 700 Y CA 1.172 59.281 58.100 0.016 0.000 1.148 700 Y CB -0.390 38.078 38.460 0.012 0.000 0.981 700 Y HN 0.098 nan 8.280 nan 0.000 0.507 701 L N -0.515 120.682 121.223 -0.043 0.000 2.083 701 L HA -0.223 4.184 4.340 0.112 0.000 0.209 701 L C 2.279 179.024 176.870 -0.208 0.000 1.083 701 L CA 1.745 56.488 54.840 -0.162 0.000 0.752 701 L CB -1.981 40.024 42.059 -0.090 0.000 0.899 701 L HN 0.439 nan 8.230 nan 0.000 0.433 702 Y N 0.792 120.893 120.300 -0.333 0.000 2.163 702 Y HA -0.261 4.355 4.550 0.111 0.000 0.288 702 Y C 2.704 178.491 175.900 -0.189 0.000 1.136 702 Y CA 1.707 59.635 58.100 -0.287 0.000 1.147 702 Y CB -0.052 38.221 38.460 -0.311 0.000 0.987 702 Y HN 0.257 nan 8.280 nan 0.000 0.509 703 Q N 0.077 119.830 119.800 -0.079 0.000 2.084 703 Q HA -0.187 4.220 4.340 0.112 0.000 0.202 703 Q C 2.321 178.164 176.000 -0.262 0.000 0.978 703 Q CA 1.927 57.641 55.803 -0.149 0.000 0.844 703 Q CB -0.264 28.428 28.738 -0.078 0.000 0.898 703 Q HN 0.524 nan 8.270 nan 0.000 0.426 704 L N 0.222 121.232 121.223 -0.356 0.000 2.131 704 L HA -0.228 4.180 4.340 0.112 0.000 0.210 704 L C 1.961 178.683 176.870 -0.246 0.000 1.092 704 L CA 1.235 55.872 54.840 -0.337 0.000 0.759 704 L CB -0.123 41.684 42.059 -0.421 0.000 0.903 704 L HN 0.293 nan 8.230 nan 0.000 0.435 705 Q N -1.341 118.300 119.800 -0.265 0.000 2.356 705 Q HA 0.065 4.472 4.340 0.112 0.000 0.205 705 Q C 0.872 176.720 176.000 -0.252 0.000 0.901 705 Q CA -0.232 55.434 55.803 -0.228 0.000 0.938 705 Q CB 0.642 29.254 28.738 -0.211 0.000 1.081 705 Q HN 0.223 nan 8.270 nan 0.000 0.517 706 S N 1.111 116.622 115.700 -0.316 0.000 2.568 706 S HA -0.063 4.474 4.470 0.112 0.000 0.282 706 S C -0.002 174.499 174.600 -0.164 0.000 1.338 706 S CA -0.463 57.564 58.200 -0.287 0.000 1.045 706 S CB 0.437 63.462 63.200 -0.292 0.000 0.873 706 S HN 0.321 nan 8.310 nan 0.000 0.516 707 D N 0.000 120.325 120.400 -0.124 0.000 6.856 707 D HA 0.000 4.707 4.640 0.112 0.000 0.175 707 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 707 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 707 D HN 0.000 nan 8.370 nan 0.000 0.683