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 3kn6_1_B DATA FIRST_RESID 415 DATA SEQUENCE KDSPFYQHYD LDLKDKPLGE GSFSICRKCV HKKSNQAFAV KIISKRMEAN DATA SEQUENCE TQKEITALKL CEGHPNIVKL HEVFHDQLHT FLVMELLNGG ELFERIKKKK DATA SEQUENCE HFSETEASYI MRKLVSAVSH MHDVGVVHRD LKPENLLFTD XXXXLEIKII DATA SEQUENCE DFGFARLKPP XXXXXXXXXX XXXXXXXXXX XXNGYDESCD LWSLGVILYT DATA SEQUENCE MLSGQVPFQS HDRXLTcTSA VEIMKKIKKG DFSFEGEAWK NVSQEAKDLI DATA SEQUENCE QGLLTVDPNK RLKMSGLRYN EWLQDGSQLS SNPLMTPDIL GSSGAAVHTc DATA SEQUENCE VKATFHAFNK YKREG 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 415 K HA 0.000 nan 4.320 nan 0.000 0.191 415 K C 0.000 176.632 176.600 0.053 0.000 0.988 415 K CA 0.000 56.311 56.287 0.040 0.000 0.838 415 K CB 0.000 32.526 32.500 0.044 0.000 1.064 416 D N 2.807 123.233 120.400 0.043 0.000 2.488 416 D HA -0.040 4.601 4.640 0.000 0.000 0.238 416 D C 0.563 176.931 176.300 0.113 0.000 1.138 416 D CA 0.714 54.753 54.000 0.065 0.000 0.873 416 D CB 1.097 41.919 40.800 0.037 0.000 1.183 416 D HN 0.420 nan 8.370 nan 0.000 0.458 417 S N 2.836 118.650 115.700 0.191 0.000 2.552 417 S HA 0.061 4.531 4.470 0.000 0.000 0.289 417 S C -1.663 173.003 174.600 0.110 0.000 1.304 417 S CA -0.950 57.373 58.200 0.206 0.000 1.063 417 S CB 1.242 64.634 63.200 0.321 0.000 0.848 417 S HN 0.137 nan 8.310 nan 0.000 0.499 418 P HA -0.146 nan 4.420 nan 0.000 0.216 418 P C 1.208 178.368 177.300 -0.233 0.000 1.154 418 P CA 1.121 64.275 63.100 0.090 0.000 0.865 418 P CB -0.137 31.753 31.700 0.317 0.000 0.789 419 F N -0.720 118.732 119.950 -0.829 0.000 2.120 419 F HA -0.260 4.267 4.527 0.001 0.000 0.300 419 F C 1.854 177.178 175.800 -0.794 0.000 1.095 419 F CA 1.613 58.747 58.000 -1.443 0.000 1.249 419 F CB -0.979 36.820 39.000 -2.001 0.000 0.995 419 F HN -0.099 nan 8.300 nan 0.000 0.480 420 Y N 0.911 120.950 120.300 -0.436 0.000 2.509 420 Y HA -0.107 4.443 4.550 0.000 0.000 0.293 420 Y C 2.300 178.004 175.900 -0.327 0.000 1.133 420 Y CA 1.137 59.029 58.100 -0.346 0.000 1.283 420 Y CB -0.942 37.455 38.460 -0.104 0.000 1.001 420 Y HN 0.330 nan 8.280 nan 0.000 0.555 421 Q N -1.252 118.423 119.800 -0.207 0.000 2.378 421 Q HA -0.061 4.279 4.340 0.000 0.000 0.205 421 Q C 0.856 176.517 176.000 -0.566 0.000 0.954 421 Q CA 1.084 56.694 55.803 -0.322 0.000 0.901 421 Q CB -0.063 28.489 28.738 -0.310 0.000 0.981 421 Q HN 0.646 nan 8.270 nan 0.000 0.483 422 H N -1.496 117.316 119.070 -0.431 0.000 2.855 422 H HA 0.206 4.762 4.556 0.000 0.000 0.259 422 H C -0.238 174.581 175.328 -0.848 0.000 0.972 422 H CA 0.275 55.983 56.048 -0.567 0.000 1.213 422 H CB 0.798 30.317 29.762 -0.405 0.000 1.451 422 H HN 0.112 nan 8.280 nan 0.000 0.484 423 Y N 0.859 120.782 120.300 -0.628 0.000 2.512 423 Y HA 0.289 4.839 4.550 0.001 0.000 0.348 423 Y C -0.367 175.273 175.900 -0.434 0.000 0.990 423 Y CA -1.167 56.580 58.100 -0.588 0.000 1.033 423 Y CB 1.809 39.690 38.460 -0.966 0.000 1.259 423 Y HN -0.108 nan 8.280 nan 0.000 0.461 424 D N 1.918 122.307 120.400 -0.018 0.000 2.185 424 D HA 0.390 5.030 4.640 0.000 0.000 0.247 424 D C -1.240 175.171 176.300 0.185 0.000 1.027 424 D CA -0.398 53.645 54.000 0.072 0.000 0.861 424 D CB 2.441 43.269 40.800 0.047 0.000 1.202 424 D HN 0.204 nan 8.370 nan 0.000 0.453 425 L N 1.718 123.087 121.223 0.244 0.000 2.325 425 L HA 0.268 4.608 4.340 0.000 0.000 0.278 425 L C -0.318 176.659 176.870 0.178 0.000 1.023 425 L CA -0.376 54.627 54.840 0.272 0.000 0.811 425 L CB 1.538 43.823 42.059 0.376 0.000 1.249 425 L HN 0.191 nan 8.230 nan 0.000 0.431 426 D N 3.363 123.852 120.400 0.149 0.000 2.485 426 D HA 0.141 4.781 4.640 0.000 0.000 0.256 426 D C 0.871 177.226 176.300 0.091 0.000 1.141 426 D CA -0.338 53.725 54.000 0.105 0.000 0.942 426 D CB 0.557 41.411 40.800 0.090 0.000 1.003 426 D HN 0.293 nan 8.370 nan 0.000 0.507 427 L N 2.707 123.982 121.223 0.088 0.000 2.447 427 L HA -0.146 4.195 4.340 0.000 0.000 0.225 427 L C 2.130 179.033 176.870 0.054 0.000 1.148 427 L CA 1.323 56.207 54.840 0.073 0.000 0.808 427 L CB -0.477 41.623 42.059 0.069 0.000 0.928 427 L HN 0.384 nan 8.230 nan 0.000 0.448 428 K N -0.925 119.505 120.400 0.050 0.000 2.057 428 K HA -0.063 4.257 4.320 0.000 0.000 0.206 428 K C 0.299 176.921 176.600 0.037 0.000 1.050 428 K CA 0.806 57.116 56.287 0.039 0.000 0.935 428 K CB -0.389 32.132 32.500 0.034 0.000 0.715 428 K HN 0.216 nan 8.250 nan 0.000 0.439 429 D N 2.349 122.774 120.400 0.043 0.000 2.304 429 D HA 0.035 4.675 4.640 0.000 0.000 0.250 429 D C -0.494 175.830 176.300 0.039 0.000 1.107 429 D CA -0.280 53.743 54.000 0.039 0.000 0.885 429 D CB 0.930 41.756 40.800 0.043 0.000 1.192 429 D HN 0.138 nan 8.370 nan 0.000 0.436 430 K N 2.026 122.445 120.400 0.032 0.000 2.380 430 K HA 0.233 4.553 4.320 0.000 0.000 0.267 430 K C -2.361 174.258 176.600 0.030 0.000 0.990 430 K CA -1.142 55.162 56.287 0.028 0.000 0.946 430 K CB -0.047 32.466 32.500 0.022 0.000 0.937 430 K HN 0.074 nan 8.250 nan 0.000 0.491 431 P HA -0.055 nan 4.420 nan 0.000 0.266 431 P C 0.371 177.686 177.300 0.024 0.000 1.195 431 P CA -0.045 63.069 63.100 0.024 0.000 0.768 431 P CB 0.426 32.133 31.700 0.012 0.000 0.838 432 L N 0.567 121.807 121.223 0.028 0.000 2.201 432 L HA 0.074 4.415 4.340 0.000 0.000 0.212 432 L C 1.300 178.183 176.870 0.023 0.000 1.105 432 L CA 1.333 56.191 54.840 0.029 0.000 0.775 432 L CB -0.672 41.409 42.059 0.036 0.000 0.913 432 L HN 0.578 nan 8.230 nan 0.000 0.440 433 G N -0.938 107.871 108.800 0.015 0.000 2.601 433 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 433 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 433 G C -1.594 173.305 174.900 -0.001 0.000 1.456 433 G CA -0.556 44.551 45.100 0.012 0.000 0.804 433 G HN -0.019 nan 8.290 nan 0.000 0.499 434 E N -1.363 118.835 120.200 -0.003 0.000 2.456 434 E HA 0.771 5.121 4.350 0.000 0.000 0.276 434 E C -0.060 176.526 176.600 -0.022 0.000 0.981 434 E CA -0.673 55.717 56.400 -0.018 0.000 0.814 434 E CB 2.734 32.424 29.700 -0.017 0.000 1.382 434 E HN 1.107 nan 8.360 nan 0.000 0.459 435 G N -0.128 108.646 108.800 -0.044 0.000 2.348 435 G HA2 0.155 4.115 3.960 0.000 0.000 0.296 435 G HA3 0.155 4.115 3.960 0.000 0.000 0.296 435 G C -1.253 173.581 174.900 -0.110 0.000 1.258 435 G CA -0.779 44.290 45.100 -0.053 0.000 0.868 435 G HN 0.277 nan 8.290 nan 0.000 0.488 436 S N 0.631 116.257 115.700 -0.123 0.000 2.457 436 S HA 0.363 4.833 4.470 0.000 0.000 0.294 436 S C 0.151 174.667 174.600 -0.140 0.000 1.201 436 S CA 0.240 58.281 58.200 -0.266 0.000 1.112 436 S CB -0.731 62.388 63.200 -0.135 0.000 1.018 436 S HN 0.974 nan 8.310 nan 0.000 0.511 437 F N 0.946 120.889 119.950 -0.012 0.000 3.069 437 F HA -0.253 4.275 4.527 0.000 0.000 0.285 437 F C 0.894 176.666 175.800 -0.046 0.000 0.827 437 F CA 0.807 58.798 58.000 -0.015 0.000 1.108 437 F CB -2.597 36.398 39.000 -0.009 0.000 1.252 437 F HN 0.537 nan 8.300 nan 0.000 0.483 438 S N -0.958 114.764 115.700 0.037 0.000 2.588 438 S HA 0.892 5.362 4.470 0.000 0.000 0.275 438 S C -0.810 173.752 174.600 -0.064 0.000 1.130 438 S CA -0.822 57.357 58.200 -0.035 0.000 0.855 438 S CB 3.313 66.481 63.200 -0.054 0.000 1.116 438 S HN 0.380 nan 8.310 nan 0.000 0.472 439 I N 0.518 121.029 120.570 -0.099 0.000 2.802 439 I HA 0.626 4.796 4.170 0.000 0.000 0.298 439 I C -1.533 174.536 176.117 -0.081 0.000 1.176 439 I CA -0.703 60.550 61.300 -0.079 0.000 1.025 439 I CB 2.054 40.007 38.000 -0.077 0.000 1.243 439 I HN 1.051 nan 8.210 nan 0.000 0.424 440 C N 7.176 126.451 119.300 -0.042 0.000 2.319 440 C HA 0.698 5.159 4.460 0.000 0.000 0.323 440 C C -0.415 174.577 174.990 0.004 0.000 1.277 440 C CA -0.285 58.720 59.018 -0.023 0.000 1.517 440 C CB 0.367 28.105 27.740 -0.004 0.000 2.206 440 C HN 0.845 nan 8.230 nan 0.000 0.486 441 R N 3.523 124.034 120.500 0.019 0.000 2.807 441 R HA 0.432 4.772 4.340 0.000 0.000 0.276 441 R C -0.967 175.390 176.300 0.095 0.000 0.979 441 R CA -0.815 55.319 56.100 0.057 0.000 0.928 441 R CB 1.909 32.251 30.300 0.070 0.000 1.191 441 R HN 0.720 nan 8.270 nan 0.000 0.471 442 K N 1.600 122.064 120.400 0.106 0.000 2.355 442 K HA 0.192 4.512 4.320 0.000 0.000 0.270 442 K C -0.502 176.213 176.600 0.193 0.000 1.003 442 K CA -0.125 56.245 56.287 0.138 0.000 0.957 442 K CB 0.409 32.975 32.500 0.110 0.000 0.939 442 K HN 0.756 nan 8.250 nan 0.000 0.482 443 C N 0.031 119.487 119.300 0.260 0.000 3.236 443 C HA 0.785 5.245 4.460 0.000 0.000 0.312 443 C C -0.993 174.231 174.990 0.391 0.000 1.374 443 C CA -1.034 58.185 59.018 0.334 0.000 1.455 443 C CB 0.843 28.843 27.740 0.435 0.000 1.834 443 C HN 0.453 nan 8.230 nan 0.000 0.460 444 V N 1.314 121.459 119.914 0.385 0.000 2.577 444 V HA 0.405 4.526 4.120 0.000 0.000 0.303 444 V C -0.221 176.064 176.094 0.318 0.000 1.042 444 V CA -0.122 62.390 62.300 0.353 0.000 0.872 444 V CB 1.330 33.263 31.823 0.183 0.000 0.998 444 V HN 1.042 nan 8.190 nan 0.000 0.423 445 H N 4.486 123.693 119.070 0.229 0.000 3.026 445 H HA 0.151 4.707 4.556 0.000 0.000 0.289 445 H C 0.969 176.218 175.328 -0.131 0.000 1.022 445 H CA 0.315 56.243 56.048 -0.200 0.000 1.477 445 H CB 0.846 30.594 29.762 -0.023 0.000 1.510 445 H HN 0.691 nan 8.280 nan 0.000 0.535 446 K N 3.856 123.950 120.400 -0.510 0.000 2.000 446 K HA -0.255 4.066 4.320 0.000 0.000 0.218 446 K C 2.017 178.466 176.600 -0.251 0.000 1.053 446 K CA 1.928 58.018 56.287 -0.328 0.000 0.946 446 K CB 0.049 32.332 32.500 -0.362 0.000 0.723 446 K HN 0.388 nan 8.250 nan 0.000 0.446 447 K N 0.564 120.740 120.400 -0.374 0.000 2.032 447 K HA -0.120 4.200 4.320 0.000 0.000 0.209 447 K C 2.346 178.969 176.600 0.038 0.000 1.048 447 K CA 1.709 57.915 56.287 -0.135 0.000 0.927 447 K CB -0.283 32.162 32.500 -0.091 0.000 0.712 447 K HN 0.053 nan 8.250 nan 0.000 0.441 448 S N -0.383 115.460 115.700 0.238 0.000 2.395 448 S HA -0.095 4.375 4.470 0.000 0.000 0.225 448 S C 0.762 175.453 174.600 0.152 0.000 1.027 448 S CA 1.228 59.587 58.200 0.265 0.000 0.965 448 S CB -0.219 63.225 63.200 0.406 0.000 0.812 448 S HN 0.524 nan 8.310 nan 0.000 0.482 449 N N 0.394 119.177 118.700 0.138 0.000 2.909 449 N HA -0.167 4.573 4.740 0.000 0.000 0.242 449 N C -0.359 175.216 175.510 0.107 0.000 0.975 449 N CA 0.854 53.961 53.050 0.095 0.000 0.921 449 N CB -1.580 36.937 38.487 0.050 0.000 1.112 449 N HN 0.624 nan 8.380 nan 0.000 0.581 450 Q N 0.072 119.970 119.800 0.163 0.000 2.352 450 Q HA 0.500 4.840 4.340 0.000 0.000 0.260 450 Q C -0.047 175.985 176.000 0.054 0.000 0.976 450 Q CA 0.453 56.279 55.803 0.038 0.000 0.881 450 Q CB 0.745 29.471 28.738 -0.019 0.000 1.235 450 Q HN 0.404 nan 8.270 nan 0.000 0.419 451 A N 3.253 125.992 122.820 -0.134 0.000 2.327 451 A HA 0.641 4.962 4.320 0.000 0.000 0.283 451 A C -1.088 176.316 177.584 -0.301 0.000 1.127 451 A CA -0.191 51.822 52.037 -0.041 0.000 0.810 451 A CB 0.296 19.283 19.000 -0.022 0.000 1.066 451 A HN 0.651 nan 8.150 nan 0.000 0.492 452 F N 0.036 120.088 119.950 0.169 0.000 2.706 452 F HA 0.721 5.248 4.527 0.000 0.000 0.328 452 F C 0.527 176.400 175.800 0.122 0.000 1.123 452 F CA -0.342 57.746 58.000 0.145 0.000 0.978 452 F CB 1.875 41.002 39.000 0.211 0.000 1.404 452 F HN 0.701 nan 8.300 nan 0.000 0.497 453 A N 0.596 123.603 122.820 0.312 0.000 2.355 453 A HA 0.781 5.101 4.320 0.000 0.000 0.324 453 A C -1.709 175.967 177.584 0.154 0.000 1.117 453 A CA -0.799 51.352 52.037 0.189 0.000 0.785 453 A CB 1.722 20.798 19.000 0.125 0.000 1.254 453 A HN 0.642 nan 8.150 nan 0.000 0.453 454 V N 1.792 121.757 119.914 0.085 0.000 2.588 454 V HA 0.572 4.693 4.120 0.000 0.000 0.304 454 V C -0.485 175.572 176.094 -0.062 0.000 1.042 454 V CA -0.735 61.559 62.300 -0.009 0.000 0.877 454 V CB 1.704 33.474 31.823 -0.088 0.000 0.996 454 V HN 0.929 nan 8.190 nan 0.000 0.425 455 K N 6.668 127.015 120.400 -0.088 0.000 2.253 455 K HA 0.588 4.909 4.320 0.000 0.000 0.277 455 K C -1.031 175.427 176.600 -0.237 0.000 1.053 455 K CA -0.481 55.732 56.287 -0.124 0.000 0.892 455 K CB 0.862 33.313 32.500 -0.081 0.000 1.102 455 K HN 0.721 nan 8.250 nan 0.000 0.469 456 I N 6.794 127.178 120.570 -0.310 0.000 2.330 456 I HA 0.325 4.495 4.170 0.000 0.000 0.289 456 I C -0.396 175.482 176.117 -0.398 0.000 1.001 456 I CA -0.649 60.324 61.300 -0.545 0.000 1.193 456 I CB 1.106 38.709 38.000 -0.662 0.000 1.345 456 I HN 0.448 nan 8.210 nan 0.000 0.461 457 I N 4.725 125.089 120.570 -0.343 0.000 2.466 457 I HA 0.242 4.413 4.170 0.000 0.000 0.289 457 I C 0.386 176.504 176.117 0.002 0.000 1.026 457 I CA -0.629 60.593 61.300 -0.130 0.000 1.078 457 I CB 2.040 39.974 38.000 -0.109 0.000 1.249 457 I HN 0.506 nan 8.210 nan 0.000 0.429 458 S N 4.726 120.498 115.700 0.120 0.000 2.558 458 S HA 0.053 4.523 4.470 0.000 0.000 0.288 458 S C 1.246 175.819 174.600 -0.046 0.000 1.318 458 S CA -0.146 58.114 58.200 0.101 0.000 1.056 458 S CB 0.591 63.822 63.200 0.052 0.000 0.853 458 S HN 0.542 nan 8.310 nan 0.000 0.505 459 K N 3.211 123.555 120.400 -0.093 0.000 2.442 459 K HA -0.033 4.287 4.320 0.000 0.000 0.198 459 K C 1.904 178.436 176.600 -0.113 0.000 1.044 459 K CA 0.560 56.799 56.287 -0.079 0.000 0.948 459 K CB -0.139 32.321 32.500 -0.066 0.000 0.762 459 K HN 0.592 nan 8.250 nan 0.000 0.472 460 R N -0.013 120.370 120.500 -0.196 0.000 2.152 460 R HA -0.006 4.334 4.340 0.000 0.000 0.232 460 R C 1.509 177.684 176.300 -0.208 0.000 1.117 460 R CA 0.776 56.712 56.100 -0.273 0.000 0.981 460 R CB -0.207 29.758 30.300 -0.559 0.000 0.870 460 R HN 0.173 nan 8.270 nan 0.000 0.451 461 M N 0.703 120.213 119.600 -0.150 0.000 2.493 461 M HA 0.084 4.565 4.480 0.000 0.000 0.244 461 M C 1.207 177.489 176.300 -0.031 0.000 1.182 461 M CA 0.098 55.363 55.300 -0.058 0.000 0.981 461 M CB 0.373 32.979 32.600 0.010 0.000 1.551 461 M HN -0.088 nan 8.290 nan 0.000 0.476 462 E N 1.922 122.101 120.200 -0.036 0.000 2.130 462 E HA -0.137 4.213 4.350 0.000 0.000 0.196 462 E C 1.918 178.521 176.600 0.005 0.000 0.998 462 E CA 2.069 58.466 56.400 -0.005 0.000 0.806 462 E CB 0.058 29.762 29.700 0.006 0.000 0.738 462 E HN 0.457 nan 8.360 nan 0.000 0.459 463 A N 0.192 123.011 122.820 -0.002 0.000 1.933 463 A HA -0.201 4.119 4.320 0.000 0.000 0.218 463 A C 2.153 179.742 177.584 0.009 0.000 1.175 463 A CA 1.797 53.837 52.037 0.004 0.000 0.628 463 A CB -0.810 18.191 19.000 0.002 0.000 0.814 463 A HN 0.389 nan 8.150 nan 0.000 0.444 464 N N -0.506 118.198 118.700 0.008 0.000 2.188 464 N HA -0.144 4.596 4.740 0.000 0.000 0.184 464 N C 1.869 177.378 175.510 -0.003 0.000 1.018 464 N CA 2.312 55.367 53.050 0.008 0.000 0.858 464 N CB -0.313 38.179 38.487 0.008 0.000 0.989 464 N HN 0.501 nan 8.380 nan 0.000 0.426 465 T N -1.867 112.682 114.554 -0.009 0.000 2.904 465 T HA -0.075 4.276 4.350 0.000 0.000 0.267 465 T C 1.726 176.426 174.700 0.000 0.000 1.059 465 T CA 0.971 63.061 62.100 -0.017 0.000 1.137 465 T CB -0.322 68.527 68.868 -0.033 0.000 0.879 465 T HN 0.242 nan 8.240 nan 0.000 0.467 466 Q N 0.510 120.319 119.800 0.016 0.000 2.096 466 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 466 Q C 2.487 178.495 176.000 0.014 0.000 0.982 466 Q CA 1.558 57.374 55.803 0.023 0.000 0.850 466 Q CB -0.198 28.554 28.738 0.023 0.000 0.901 466 Q HN 0.414 nan 8.270 nan 0.000 0.422 467 K N 1.466 121.876 120.400 0.016 0.000 2.026 467 K HA -0.242 4.079 4.320 0.000 0.000 0.208 467 K C 1.784 178.401 176.600 0.028 0.000 1.048 467 K CA 1.804 58.106 56.287 0.026 0.000 0.929 467 K CB -0.166 32.355 32.500 0.036 0.000 0.713 467 K HN 0.257 nan 8.250 nan 0.000 0.439 468 E N 0.296 120.508 120.200 0.020 0.000 2.085 468 E HA -0.170 4.180 4.350 0.000 0.000 0.194 468 E C 2.241 178.835 176.600 -0.011 0.000 0.994 468 E CA 1.336 57.751 56.400 0.025 0.000 0.801 468 E CB -0.111 29.589 29.700 0.001 0.000 0.743 468 E HN 0.379 nan 8.360 nan 0.000 0.453 469 I N 0.650 121.208 120.570 -0.021 0.000 2.226 469 I HA -0.248 3.922 4.170 0.000 0.000 0.245 469 I C 2.434 178.523 176.117 -0.046 0.000 1.100 469 I CA 1.444 62.720 61.300 -0.039 0.000 1.374 469 I CB -0.377 37.610 38.000 -0.021 0.000 1.057 469 I HN 0.183 nan 8.210 nan 0.000 0.413 470 T N 0.841 115.381 114.554 -0.024 0.000 2.746 470 T HA -0.173 4.177 4.350 0.000 0.000 0.267 470 T C 2.071 176.751 174.700 -0.034 0.000 1.039 470 T CA 1.449 63.537 62.100 -0.021 0.000 1.142 470 T CB -0.364 68.502 68.868 -0.003 0.000 0.866 470 T HN 0.477 nan 8.240 nan 0.000 0.444 471 A N 1.257 124.062 122.820 -0.025 0.000 1.883 471 A HA -0.027 4.293 4.320 0.000 0.000 0.217 471 A C 2.331 179.784 177.584 -0.218 0.000 1.186 471 A CA 1.325 53.344 52.037 -0.029 0.000 0.624 471 A CB -0.946 18.115 19.000 0.103 0.000 0.822 471 A HN 0.466 nan 8.150 nan 0.000 0.444 472 L N -0.893 120.139 121.223 -0.317 0.000 2.046 472 L HA -0.214 4.126 4.340 0.000 0.000 0.208 472 L C 2.607 179.350 176.870 -0.212 0.000 1.077 472 L CA 1.859 56.447 54.840 -0.420 0.000 0.747 472 L CB -0.337 41.542 42.059 -0.298 0.000 0.896 472 L HN 0.358 nan 8.230 nan 0.000 0.432 473 K N -0.257 120.071 120.400 -0.121 0.000 2.155 473 K HA -0.076 4.244 4.320 0.000 0.000 0.203 473 K C 2.071 178.650 176.600 -0.034 0.000 1.052 473 K CA 0.838 57.087 56.287 -0.062 0.000 0.948 473 K CB -0.062 32.410 32.500 -0.046 0.000 0.728 473 K HN 0.223 nan 8.250 nan 0.000 0.448 474 L N 0.299 121.499 121.223 -0.040 0.000 2.083 474 L HA -0.226 4.114 4.340 0.000 0.000 0.209 474 L C 2.087 178.963 176.870 0.009 0.000 1.083 474 L CA 0.852 55.683 54.840 -0.015 0.000 0.752 474 L CB -0.277 41.774 42.059 -0.014 0.000 0.899 474 L HN 0.279 nan 8.230 nan 0.000 0.433 475 C N -0.774 118.527 119.300 0.002 0.000 2.618 475 C HA 0.039 4.499 4.460 0.000 0.000 0.264 475 C C 1.305 176.420 174.990 0.207 0.000 1.334 475 C CA -0.822 58.266 59.018 0.117 0.000 1.731 475 C CB -1.045 26.707 27.740 0.021 0.000 1.852 475 C HN 0.349 nan 8.230 nan 0.000 0.566 476 E N 0.093 120.351 120.200 0.096 0.000 2.502 476 E HA 0.298 4.648 4.350 0.000 0.000 0.261 476 E C 1.316 177.975 176.600 0.098 0.000 0.974 476 E CA 1.319 57.761 56.400 0.070 0.000 0.936 476 E CB 0.103 29.824 29.700 0.036 0.000 0.926 476 E HN 0.527 nan 8.360 nan 0.000 0.459 477 G N 3.109 111.942 108.800 0.055 0.000 2.259 477 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 477 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 477 G C -0.056 174.818 174.900 -0.044 0.000 1.001 477 G CA 0.189 45.295 45.100 0.010 0.000 0.627 477 G HN 0.778 nan 8.290 nan 0.000 0.501 478 H N 3.364 122.348 119.070 -0.144 0.000 2.848 478 H HA 0.420 4.976 4.556 0.001 0.000 0.317 478 H C -0.517 174.764 175.328 -0.079 0.000 1.046 478 H CA -0.367 55.566 56.048 -0.193 0.000 1.470 478 H CB 1.445 31.063 29.762 -0.241 0.000 1.483 478 H HN 0.086 nan 8.280 nan 0.000 0.548 479 P HA -0.098 nan 4.420 nan 0.000 0.228 479 P C -0.355 176.987 177.300 0.070 0.000 1.151 479 P CA 1.083 64.141 63.100 -0.070 0.000 0.770 479 P CB 0.335 31.944 31.700 -0.153 0.000 0.786 480 N N -0.684 118.198 118.700 0.303 0.000 2.275 480 N HA 0.256 4.996 4.740 0.000 0.000 0.236 480 N C -0.089 175.516 175.510 0.158 0.000 1.154 480 N CA -0.119 53.057 53.050 0.211 0.000 0.866 480 N CB 0.352 38.950 38.487 0.184 0.000 1.093 480 N HN 0.139 nan 8.380 nan 0.000 0.515 481 I N 0.406 121.086 120.570 0.182 0.000 2.498 481 I HA 0.233 4.403 4.170 0.000 0.000 0.290 481 I C -0.073 176.123 176.117 0.132 0.000 1.032 481 I CA -1.224 60.177 61.300 0.168 0.000 1.073 481 I CB 2.225 40.334 38.000 0.182 0.000 1.251 481 I HN -0.182 nan 8.210 nan 0.000 0.426 482 V N 5.701 125.706 119.914 0.151 0.000 2.814 482 V HA -0.057 4.064 4.120 0.000 0.000 0.307 482 V C 0.249 176.385 176.094 0.070 0.000 1.089 482 V CA 0.407 62.774 62.300 0.112 0.000 1.212 482 V CB 0.969 32.874 31.823 0.137 0.000 0.912 482 V HN 0.741 nan 8.190 nan 0.000 0.497 483 K N 5.705 126.148 120.400 0.073 0.000 2.201 483 K HA 0.435 4.756 4.320 0.000 0.000 0.278 483 K C -0.879 175.770 176.600 0.080 0.000 1.027 483 K CA -0.378 55.949 56.287 0.067 0.000 0.909 483 K CB 1.232 33.782 32.500 0.082 0.000 1.062 483 K HN 0.610 nan 8.250 nan 0.000 0.465 484 L N 5.657 126.907 121.223 0.045 0.000 2.261 484 L HA 0.240 4.580 4.340 0.000 0.000 0.289 484 L C 0.796 177.716 176.870 0.083 0.000 1.059 484 L CA 0.430 55.296 54.840 0.043 0.000 0.816 484 L CB 0.400 42.445 42.059 -0.024 0.000 1.191 484 L HN 0.947 nan 8.230 nan 0.000 0.431 485 H N 4.130 123.198 119.070 -0.002 0.000 2.306 485 H HA 0.214 4.771 4.556 0.000 0.000 0.307 485 H C -0.344 174.932 175.328 -0.087 0.000 1.061 485 H CA 0.799 56.833 56.048 -0.022 0.000 1.359 485 H CB 0.760 30.511 29.762 -0.019 0.000 1.407 485 H HN 0.677 nan 8.280 nan 0.000 0.517 486 E N 0.301 120.353 120.200 -0.246 0.000 2.408 486 E HA 0.407 4.757 4.350 0.000 0.000 0.275 486 E C -1.484 174.930 176.600 -0.310 0.000 0.935 486 E CA -0.840 55.321 56.400 -0.399 0.000 0.775 486 E CB 3.480 32.880 29.700 -0.499 0.000 1.277 486 E HN -0.039 nan 8.360 nan 0.000 0.455 487 V N 2.242 121.880 119.914 -0.460 0.000 2.588 487 V HA 0.513 4.633 4.120 0.000 0.000 0.304 487 V C -1.112 174.671 176.094 -0.518 0.000 1.042 487 V CA -0.630 61.481 62.300 -0.316 0.000 0.877 487 V CB 0.815 32.538 31.823 -0.166 0.000 0.996 487 V HN 0.506 nan 8.190 nan 0.000 0.425 488 F N 2.158 122.101 119.950 -0.012 0.000 2.579 488 F HA 0.717 5.244 4.527 0.000 0.000 0.324 488 F C -0.067 175.754 175.800 0.034 0.000 1.058 488 F CA -0.699 57.337 58.000 0.059 0.000 0.944 488 F CB 1.984 40.987 39.000 0.005 0.000 1.245 488 F HN 0.456 nan 8.300 nan 0.000 0.477 489 H N -0.435 118.864 119.070 0.383 0.000 2.771 489 H HA 0.467 5.024 4.556 0.000 0.000 0.361 489 H C -1.368 174.145 175.328 0.308 0.000 1.108 489 H CA -0.926 55.309 56.048 0.311 0.000 1.201 489 H CB 1.698 31.558 29.762 0.164 0.000 1.681 489 H HN 0.603 nan 8.280 nan 0.000 0.534 490 D N 0.009 120.673 120.400 0.440 0.000 2.614 490 D HA 0.133 4.774 4.640 0.000 0.000 0.264 490 D C 0.644 177.073 176.300 0.215 0.000 1.092 490 D CA -0.798 53.391 54.000 0.316 0.000 1.071 490 D CB 0.883 41.894 40.800 0.350 0.000 1.443 490 D HN 0.458 nan 8.370 nan 0.000 0.528 491 Q N -0.889 118.993 119.800 0.137 0.000 2.226 491 Q HA 0.022 4.362 4.340 0.000 0.000 0.204 491 Q C 1.599 177.597 176.000 -0.005 0.000 0.975 491 Q CA 1.098 56.940 55.803 0.065 0.000 0.866 491 Q CB 0.002 28.767 28.738 0.044 0.000 0.915 491 Q HN 0.458 nan 8.270 nan 0.000 0.440 492 L N -1.151 120.040 121.223 -0.053 0.000 2.357 492 L HA 0.102 4.442 4.340 0.000 0.000 0.211 492 L C 0.573 177.145 176.870 -0.497 0.000 1.075 492 L CA 0.321 54.980 54.840 -0.301 0.000 0.830 492 L CB 0.290 42.099 42.059 -0.417 0.000 0.996 492 L HN 0.224 nan 8.230 nan 0.000 0.467 493 H N -1.032 118.025 119.070 -0.021 0.000 2.865 493 H HA 0.397 4.953 4.556 0.000 0.000 0.372 493 H C -0.866 174.307 175.328 -0.259 0.000 1.173 493 H CA -0.526 55.371 56.048 -0.252 0.000 1.147 493 H CB 2.022 31.420 29.762 -0.606 0.000 1.805 493 H HN -0.231 nan 8.280 nan 0.000 0.553 494 T N 2.462 116.869 114.554 -0.245 0.000 2.797 494 T HA 0.427 4.777 4.350 0.000 0.000 0.279 494 T C -0.303 174.126 174.700 -0.452 0.000 0.991 494 T CA -0.515 61.398 62.100 -0.311 0.000 0.979 494 T CB 0.184 68.882 68.868 -0.283 0.000 0.943 494 T HN 0.200 nan 8.240 nan 0.000 0.444 495 F N 2.733 122.530 119.950 -0.255 0.000 2.426 495 F HA 0.523 5.051 4.527 0.001 0.000 0.348 495 F C -0.318 175.363 175.800 -0.198 0.000 1.124 495 F CA -1.112 56.709 58.000 -0.299 0.000 1.008 495 F CB 1.036 39.772 39.000 -0.440 0.000 1.139 495 F HN 0.196 nan 8.300 nan 0.000 0.452 496 L N 4.865 126.052 121.223 -0.060 0.000 2.283 496 L HA 0.406 4.747 4.340 0.000 0.000 0.281 496 L C -0.462 176.397 176.870 -0.018 0.000 1.033 496 L CA -0.401 54.414 54.840 -0.043 0.000 0.848 496 L CB 1.277 43.301 42.059 -0.059 0.000 1.226 496 L HN 0.328 nan 8.230 nan 0.000 0.429 497 V N 4.960 124.877 119.914 0.004 0.000 2.427 497 V HA 0.361 4.481 4.120 0.000 0.000 0.268 497 V C 0.496 176.646 176.094 0.093 0.000 1.046 497 V CA -0.228 62.077 62.300 0.007 0.000 0.970 497 V CB 0.673 32.437 31.823 -0.097 0.000 1.001 497 V HN 0.587 nan 8.190 nan 0.000 0.476 498 M N 3.607 123.296 119.600 0.149 0.000 2.705 498 M HA 0.479 4.959 4.480 0.000 0.000 0.311 498 M C 0.204 176.682 176.300 0.297 0.000 1.214 498 M CA -0.852 54.558 55.300 0.183 0.000 0.920 498 M CB 1.616 34.289 32.600 0.123 0.000 1.687 498 M HN 0.808 nan 8.290 nan 0.000 0.481 499 E N 0.902 121.244 120.200 0.236 0.000 2.392 499 E HA 0.296 4.646 4.350 0.000 0.000 0.264 499 E C -0.950 175.720 176.600 0.117 0.000 1.024 499 E CA -0.374 56.137 56.400 0.184 0.000 0.903 499 E CB 0.926 30.686 29.700 0.100 0.000 0.963 499 E HN 0.579 nan 8.360 nan 0.000 0.432 500 L N 4.143 125.393 121.223 0.044 0.000 2.313 500 L HA 0.194 4.534 4.340 0.000 0.000 0.282 500 L C -0.672 176.212 176.870 0.023 0.000 1.092 500 L CA -0.408 54.452 54.840 0.033 0.000 0.831 500 L CB 0.278 42.327 42.059 -0.016 0.000 1.159 500 L HN 0.555 nan 8.230 nan 0.000 0.442 501 L N 5.362 126.611 121.223 0.043 0.000 2.265 501 L HA 0.323 4.663 4.340 0.000 0.000 0.289 501 L C 0.301 177.201 176.870 0.049 0.000 1.033 501 L CA -0.149 54.719 54.840 0.047 0.000 0.814 501 L CB 1.202 43.291 42.059 0.050 0.000 1.203 501 L HN 0.630 nan 8.230 nan 0.000 0.423 502 N N 1.453 120.183 118.700 0.051 0.000 2.184 502 N HA 0.070 4.810 4.740 0.000 0.000 0.206 502 N C 1.578 177.124 175.510 0.061 0.000 1.151 502 N CA 0.068 53.145 53.050 0.045 0.000 0.878 502 N CB 0.915 39.416 38.487 0.025 0.000 1.014 502 N HN 0.785 nan 8.380 nan 0.000 0.512 503 G N 0.049 108.911 108.800 0.103 0.000 2.985 503 G HA2 0.411 4.371 3.960 0.000 0.000 0.209 503 G HA3 0.411 4.371 3.960 0.000 0.000 0.209 503 G C 0.706 175.703 174.900 0.162 0.000 1.165 503 G CA 0.307 45.487 45.100 0.132 0.000 0.776 503 G HN 0.414 nan 8.290 nan 0.000 0.541 504 G N -0.309 108.572 108.800 0.136 0.000 2.712 504 G HA2 -0.130 3.831 3.960 0.000 0.000 0.683 504 G HA3 -0.130 3.831 3.960 0.000 0.000 0.683 504 G C -0.449 174.533 174.900 0.136 0.000 1.320 504 G CA -0.635 44.535 45.100 0.117 0.000 0.847 504 G HN 0.410 nan 8.290 nan 0.000 0.553 505 E N -0.268 119.980 120.200 0.081 0.000 2.390 505 E HA 0.336 4.686 4.350 0.000 0.000 0.261 505 E C 1.600 178.227 176.600 0.045 0.000 1.076 505 E CA -0.309 56.108 56.400 0.028 0.000 0.905 505 E CB 1.244 30.965 29.700 0.035 0.000 0.984 505 E HN 0.620 nan 8.360 nan 0.000 0.427 506 L N 2.199 123.341 121.223 -0.136 0.000 1.978 506 L HA -0.259 4.081 4.340 0.000 0.000 0.218 506 L C 1.655 178.497 176.870 -0.045 0.000 1.075 506 L CA 1.976 56.704 54.840 -0.187 0.000 0.767 506 L CB -0.451 41.295 42.059 -0.521 0.000 0.890 506 L HN 0.585 nan 8.230 nan 0.000 0.434 507 F N 0.055 120.021 119.950 0.026 0.000 2.365 507 F HA -0.069 4.458 4.527 0.001 0.000 0.300 507 F C 2.490 178.280 175.800 -0.017 0.000 1.090 507 F CA 0.852 58.848 58.000 -0.007 0.000 1.408 507 F CB -0.674 38.336 39.000 0.016 0.000 1.060 507 F HN 0.215 nan 8.300 nan 0.000 0.534 508 E N -0.098 120.204 120.200 0.169 0.000 2.106 508 E HA -0.136 4.214 4.350 0.000 0.000 0.192 508 E C 2.427 179.061 176.600 0.057 0.000 0.984 508 E CA 0.575 57.027 56.400 0.088 0.000 0.806 508 E CB -0.200 29.538 29.700 0.063 0.000 0.750 508 E HN 0.273 nan 8.360 nan 0.000 0.458 509 R N 0.561 121.111 120.500 0.082 0.000 2.066 509 R HA 0.011 4.351 4.340 0.000 0.000 0.232 509 R C 2.514 178.773 176.300 -0.068 0.000 1.131 509 R CA 0.608 56.709 56.100 0.002 0.000 0.955 509 R CB -0.644 29.650 30.300 -0.010 0.000 0.851 509 R HN 0.252 nan 8.270 nan 0.000 0.432 510 I N 0.901 121.417 120.570 -0.090 0.000 2.286 510 I HA -0.286 3.884 4.170 0.000 0.000 0.248 510 I C 2.566 178.593 176.117 -0.150 0.000 1.115 510 I CA 1.189 62.323 61.300 -0.278 0.000 1.392 510 I CB -0.327 37.412 38.000 -0.434 0.000 1.065 510 I HN 0.144 nan 8.210 nan 0.000 0.418 511 K N 1.653 122.022 120.400 -0.052 0.000 2.160 511 K HA -0.215 4.106 4.320 0.000 0.000 0.206 511 K C 1.870 178.451 176.600 -0.032 0.000 1.047 511 K CA 1.635 57.902 56.287 -0.032 0.000 0.930 511 K CB 0.038 32.534 32.500 -0.006 0.000 0.720 511 K HN 0.230 nan 8.250 nan 0.000 0.450 512 K N 0.673 121.052 120.400 -0.036 0.000 2.393 512 K HA 0.013 4.334 4.320 0.000 0.000 0.193 512 K C -0.243 176.343 176.600 -0.023 0.000 1.026 512 K CA 0.100 56.370 56.287 -0.027 0.000 1.064 512 K CB 0.437 32.919 32.500 -0.029 0.000 0.833 512 K HN 0.203 nan 8.250 nan 0.000 0.521 513 K N 0.380 120.764 120.400 -0.028 0.000 2.118 513 K HA 0.189 4.509 4.320 0.000 0.000 0.267 513 K C 0.115 176.741 176.600 0.044 0.000 0.991 513 K CA -0.473 55.821 56.287 0.012 0.000 0.916 513 K CB 1.607 34.124 32.500 0.029 0.000 1.041 513 K HN -0.275 nan 8.250 nan 0.000 0.455 514 K N 0.585 121.028 120.400 0.072 0.000 2.374 514 K HA -0.004 4.317 4.320 0.000 0.000 0.196 514 K C -0.812 175.882 176.600 0.156 0.000 1.023 514 K CA 0.116 56.454 56.287 0.084 0.000 1.103 514 K CB 0.133 32.669 32.500 0.060 0.000 0.848 514 K HN 0.730 nan 8.250 nan 0.000 0.528 515 H N -0.759 118.353 119.070 0.069 0.000 3.240 515 H HA 0.263 4.819 4.556 0.000 0.000 0.326 515 H C -2.196 173.237 175.328 0.174 0.000 1.015 515 H CA -0.842 55.258 56.048 0.086 0.000 1.504 515 H CB 0.379 30.166 29.762 0.041 0.000 1.754 515 H HN -0.077 nan 8.280 nan 0.000 0.505 516 F N 5.256 124.981 119.950 -0.374 0.000 2.539 516 F HA 0.544 5.071 4.527 0.000 0.000 0.328 516 F C -0.957 174.649 175.800 -0.322 0.000 1.148 516 F CA -0.310 57.534 58.000 -0.261 0.000 0.940 516 F CB 1.350 40.298 39.000 -0.086 0.000 1.194 516 F HN 0.554 nan 8.300 nan 0.000 0.438 517 S N 3.285 118.543 115.700 -0.737 0.000 2.759 517 S HA 0.448 4.919 4.470 0.000 0.000 0.310 517 S C 0.681 174.967 174.600 -0.523 0.000 1.123 517 S CA -0.607 57.271 58.200 -0.537 0.000 0.959 517 S CB 1.618 64.618 63.200 -0.334 0.000 1.172 517 S HN 0.698 nan 8.310 nan 0.000 0.539 518 E N 0.358 120.419 120.200 -0.232 0.000 2.204 518 E HA -0.123 4.227 4.350 0.000 0.000 0.195 518 E C 2.015 178.511 176.600 -0.173 0.000 0.990 518 E CA 1.673 58.051 56.400 -0.036 0.000 0.821 518 E CB -0.388 29.438 29.700 0.209 0.000 0.750 518 E HN 0.881 nan 8.360 nan 0.000 0.477 519 T N -1.205 113.228 114.554 -0.201 0.000 2.821 519 T HA -0.142 4.208 4.350 0.000 0.000 0.267 519 T C 1.695 176.295 174.700 -0.168 0.000 1.046 519 T CA 1.188 63.161 62.100 -0.212 0.000 1.139 519 T CB -0.116 68.666 68.868 -0.143 0.000 0.871 519 T HN 0.098 nan 8.240 nan 0.000 0.454 520 E N 1.395 121.484 120.200 -0.185 0.000 2.072 520 E HA 0.122 4.472 4.350 0.000 0.000 0.191 520 E C 2.652 179.269 176.600 0.028 0.000 0.985 520 E CA 1.005 57.368 56.400 -0.062 0.000 0.801 520 E CB -0.404 29.260 29.700 -0.060 0.000 0.750 520 E HN 0.671 nan 8.360 nan 0.000 0.452 521 A N 0.666 123.368 122.820 -0.198 0.000 1.902 521 A HA -0.216 4.105 4.320 0.000 0.000 0.217 521 A C 2.259 179.934 177.584 0.152 0.000 1.181 521 A CA 1.826 53.925 52.037 0.104 0.000 0.623 521 A CB -0.673 18.393 19.000 0.109 0.000 0.818 521 A HN 0.227 nan 8.150 nan 0.000 0.443 522 S N -2.152 113.446 115.700 -0.169 0.000 2.383 522 S HA -0.173 4.297 4.470 0.000 0.000 0.227 522 S C 1.874 176.398 174.600 -0.126 0.000 1.026 522 S CA 1.455 59.361 58.200 -0.489 0.000 0.981 522 S CB -0.529 61.984 63.200 -1.144 0.000 0.818 522 S HN 0.632 nan 8.310 nan 0.000 0.472 523 Y N 1.811 122.023 120.300 -0.146 0.000 2.181 523 Y HA -0.044 4.507 4.550 0.000 0.000 0.288 523 Y C 1.840 177.753 175.900 0.021 0.000 1.146 523 Y CA 1.640 59.708 58.100 -0.055 0.000 1.164 523 Y CB -0.357 38.087 38.460 -0.026 0.000 0.982 523 Y HN 0.302 nan 8.280 nan 0.000 0.515 524 I N -1.058 119.590 120.570 0.129 0.000 2.202 524 I HA -0.309 3.861 4.170 0.000 0.000 0.242 524 I C 2.377 178.504 176.117 0.017 0.000 1.091 524 I CA 1.488 62.838 61.300 0.083 0.000 1.368 524 I CB -0.345 37.785 38.000 0.217 0.000 1.058 524 I HN 0.273 nan 8.210 nan 0.000 0.410 525 M N 0.764 120.414 119.600 0.083 0.000 2.149 525 M HA -0.179 4.301 4.480 0.000 0.000 0.261 525 M C 2.289 178.607 176.300 0.030 0.000 1.064 525 M CA 1.791 57.150 55.300 0.098 0.000 1.102 525 M CB -0.431 32.328 32.600 0.265 0.000 1.369 525 M HN -0.009 nan 8.290 nan 0.000 0.408 526 R N -0.311 120.175 120.500 -0.023 0.000 2.091 526 R HA -0.158 4.182 4.340 0.000 0.000 0.238 526 R C 2.167 178.427 176.300 -0.067 0.000 1.136 526 R CA 1.742 57.810 56.100 -0.053 0.000 0.959 526 R CB -0.358 29.881 30.300 -0.100 0.000 0.856 526 R HN 0.460 nan 8.270 nan 0.000 0.437 527 K N 0.491 120.821 120.400 -0.116 0.000 2.057 527 K HA -0.087 4.234 4.320 0.000 0.000 0.206 527 K C 2.176 178.759 176.600 -0.028 0.000 1.050 527 K CA 1.095 57.335 56.287 -0.078 0.000 0.935 527 K CB -0.126 32.293 32.500 -0.135 0.000 0.715 527 K HN 0.134 nan 8.250 nan 0.000 0.439 528 L N 0.637 121.826 121.223 -0.057 0.000 2.017 528 L HA -0.180 4.160 4.340 0.000 0.000 0.208 528 L C 2.387 179.211 176.870 -0.078 0.000 1.073 528 L CA 0.890 55.684 54.840 -0.077 0.000 0.745 528 L CB -0.563 41.450 42.059 -0.076 0.000 0.894 528 L HN -0.015 nan 8.230 nan 0.000 0.432 529 V N -0.786 119.101 119.914 -0.045 0.000 2.287 529 V HA -0.318 3.802 4.120 0.000 0.000 0.248 529 V C 2.745 178.807 176.094 -0.053 0.000 1.053 529 V CA 2.105 64.376 62.300 -0.047 0.000 1.027 529 V CB -0.464 31.352 31.823 -0.012 0.000 0.646 529 V HN 0.488 nan 8.190 nan 0.000 0.447 530 S N -0.203 115.492 115.700 -0.008 0.000 2.368 530 S HA -0.200 4.271 4.470 0.000 0.000 0.225 530 S C 2.128 176.702 174.600 -0.044 0.000 1.030 530 S CA 1.721 59.962 58.200 0.068 0.000 0.999 530 S CB -0.344 62.959 63.200 0.172 0.000 0.844 530 S HN 0.615 nan 8.310 nan 0.000 0.459 531 A N 0.805 123.474 122.820 -0.253 0.000 1.877 531 A HA -0.009 4.311 4.320 0.000 0.000 0.216 531 A C 2.372 179.778 177.584 -0.298 0.000 1.186 531 A CA 1.858 53.504 52.037 -0.653 0.000 0.620 531 A CB -1.126 17.651 19.000 -0.371 0.000 0.822 531 A HN 0.465 nan 8.150 nan 0.000 0.443 532 V N -0.307 119.477 119.914 -0.218 0.000 2.343 532 V HA -0.209 3.911 4.120 0.000 0.000 0.247 532 V C 2.830 178.709 176.094 -0.359 0.000 1.051 532 V CA 2.305 64.435 62.300 -0.284 0.000 1.036 532 V CB -0.726 30.918 31.823 -0.298 0.000 0.654 532 V HN 0.684 nan 8.190 nan 0.000 0.451 533 S N -0.828 114.753 115.700 -0.198 0.000 2.368 533 S HA -0.291 4.179 4.470 0.000 0.000 0.225 533 S C 2.074 176.683 174.600 0.016 0.000 1.030 533 S CA 2.063 60.206 58.200 -0.095 0.000 0.999 533 S CB -0.406 62.780 63.200 -0.023 0.000 0.844 533 S HN 0.818 nan 8.310 nan 0.000 0.459 534 H N 0.926 119.962 119.070 -0.058 0.000 2.321 534 H HA 0.040 4.596 4.556 0.000 0.000 0.300 534 H C 2.113 177.471 175.328 0.051 0.000 1.087 534 H CA 2.384 58.440 56.048 0.014 0.000 1.319 534 H CB -0.399 29.372 29.762 0.015 0.000 1.379 534 H HN 0.386 nan 8.280 nan 0.000 0.501 535 M N -0.679 118.920 119.600 -0.001 0.000 2.073 535 M HA -0.250 4.230 4.480 0.000 0.000 0.258 535 M C 2.228 178.638 176.300 0.184 0.000 1.070 535 M CA 2.215 57.567 55.300 0.087 0.000 1.103 535 M CB -0.531 32.191 32.600 0.203 0.000 1.321 535 M HN 0.543 nan 8.290 nan 0.000 0.405 536 H N -1.315 117.782 119.070 0.044 0.000 2.387 536 H HA -0.165 4.391 4.556 0.000 0.000 0.299 536 H C 1.686 177.052 175.328 0.064 0.000 1.090 536 H CA 1.079 57.175 56.048 0.081 0.000 1.332 536 H CB -0.104 29.695 29.762 0.062 0.000 1.386 536 H HN 0.401 nan 8.280 nan 0.000 0.516 537 D N 0.838 121.315 120.400 0.127 0.000 2.219 537 D HA -0.113 4.528 4.640 0.000 0.000 0.205 537 D C 1.814 178.109 176.300 -0.008 0.000 0.970 537 D CA 0.857 54.887 54.000 0.050 0.000 0.851 537 D CB 0.176 40.993 40.800 0.029 0.000 0.943 537 D HN 0.291 nan 8.370 nan 0.000 0.488 538 V N -3.613 116.260 119.914 -0.068 0.000 3.444 538 V HA 0.530 4.651 4.120 0.000 0.000 0.308 538 V C 1.181 177.281 176.094 0.009 0.000 1.371 538 V CA 0.269 62.529 62.300 -0.067 0.000 1.141 538 V CB -0.218 31.509 31.823 -0.160 0.000 1.037 538 V HN 0.204 nan 8.190 nan 0.000 0.433 539 G N -0.005 108.842 108.800 0.079 0.000 2.171 539 G HA2 -0.154 3.806 3.960 0.000 0.000 0.238 539 G HA3 -0.154 3.806 3.960 0.000 0.000 0.238 539 G C -0.223 174.819 174.900 0.236 0.000 1.039 539 G CA 0.057 45.221 45.100 0.106 0.000 0.759 539 G HN 0.967 nan 8.290 nan 0.000 0.501 540 V N 0.478 120.572 119.914 0.299 0.000 2.531 540 V HA 0.715 4.835 4.120 0.000 0.000 0.301 540 V C 0.527 176.815 176.094 0.324 0.000 1.034 540 V CA -0.408 62.089 62.300 0.330 0.000 0.865 540 V CB 1.984 33.969 31.823 0.271 0.000 0.995 540 V HN 1.109 nan 8.190 nan 0.000 0.424 541 V N 1.559 121.582 119.914 0.182 0.000 2.483 541 V HA 0.525 4.645 4.120 0.000 0.000 0.295 541 V C 0.953 177.129 176.094 0.138 0.000 1.035 541 V CA -0.264 62.064 62.300 0.046 0.000 0.896 541 V CB 1.470 33.068 31.823 -0.375 0.000 0.986 541 V HN 0.907 nan 8.190 nan 0.000 0.447 542 H N 4.460 123.568 119.070 0.064 0.000 2.317 542 H HA 0.104 4.660 4.556 0.000 0.000 0.304 542 H C 1.475 176.803 175.328 0.000 0.000 1.067 542 H CA 2.042 58.048 56.048 -0.070 0.000 1.352 542 H CB 0.360 29.983 29.762 -0.231 0.000 1.398 542 H HN 0.890 nan 8.280 nan 0.000 0.510 543 R N -0.587 120.054 120.500 0.235 0.000 3.922 543 R HA -0.182 4.158 4.340 0.000 0.000 0.447 543 R C -0.466 175.993 176.300 0.264 0.000 1.035 543 R CA 1.215 57.433 56.100 0.197 0.000 1.289 543 R CB -1.586 28.772 30.300 0.096 0.000 1.906 543 R HN 0.332 nan 8.270 nan 0.000 0.540 544 D N 0.183 120.858 120.400 0.458 0.000 2.940 544 D HA 0.198 4.838 4.640 0.000 0.000 0.366 544 D C -0.341 176.118 176.300 0.264 0.000 1.446 544 D CA -0.231 53.983 54.000 0.358 0.000 0.780 544 D CB 0.341 41.370 40.800 0.382 0.000 1.206 544 D HN 0.154 nan 8.370 nan 0.000 0.454 545 L N 1.456 122.756 121.223 0.129 0.000 2.650 545 L HA 0.187 4.527 4.340 0.000 0.000 0.239 545 L C 0.750 177.498 176.870 -0.203 0.000 1.412 545 L CA 0.222 54.963 54.840 -0.165 0.000 1.219 545 L CB -0.475 41.497 42.059 -0.145 0.000 1.534 545 L HN -0.156 nan 8.230 nan 0.000 0.430 546 K N 0.776 120.934 120.400 -0.403 0.000 2.168 546 K HA 0.171 4.491 4.320 0.000 0.000 0.258 546 K C -1.384 175.014 176.600 -0.337 0.000 1.010 546 K CA -1.656 54.199 56.287 -0.720 0.000 0.929 546 K CB 0.497 32.622 32.500 -0.625 0.000 0.998 546 K HN -0.128 nan 8.250 nan 0.000 0.479 547 P HA -0.267 nan 4.420 nan 0.000 0.216 547 P C 0.728 177.979 177.300 -0.083 0.000 1.150 547 P CA 1.492 64.531 63.100 -0.102 0.000 0.843 547 P CB 0.066 31.892 31.700 0.211 0.000 0.787 548 E N -0.706 119.476 120.200 -0.030 0.000 2.347 548 E HA -0.128 4.223 4.350 0.000 0.000 0.196 548 E C 0.953 177.537 176.600 -0.026 0.000 1.008 548 E CA 0.855 57.272 56.400 0.029 0.000 0.852 548 E CB -1.041 28.721 29.700 0.103 0.000 0.783 548 E HN 0.387 nan 8.360 nan 0.000 0.505 549 N N 0.528 119.181 118.700 -0.080 0.000 2.314 549 N HA 0.163 4.904 4.740 0.000 0.000 0.200 549 N C -0.740 174.693 175.510 -0.128 0.000 1.135 549 N CA -0.167 52.838 53.050 -0.074 0.000 0.835 549 N CB 0.314 38.764 38.487 -0.061 0.000 0.989 549 N HN 0.094 nan 8.380 nan 0.000 0.478 550 L N 1.645 122.767 121.223 -0.169 0.000 2.345 550 L HA 0.479 4.820 4.340 0.000 0.000 0.274 550 L C -1.202 175.506 176.870 -0.270 0.000 0.999 550 L CA -0.680 54.015 54.840 -0.241 0.000 0.849 550 L CB 0.963 42.834 42.059 -0.313 0.000 1.220 550 L HN -0.120 nan 8.230 nan 0.000 0.422 551 L N 2.645 123.729 121.223 -0.233 0.000 2.346 551 L HA 0.580 4.920 4.340 0.000 0.000 0.274 551 L C -0.279 176.444 176.870 -0.246 0.000 1.007 551 L CA -0.099 54.633 54.840 -0.181 0.000 0.818 551 L CB 1.672 43.705 42.059 -0.044 0.000 1.284 551 L HN 0.167 nan 8.230 nan 0.000 0.424 552 F N -0.216 119.726 119.950 -0.012 0.000 2.382 552 F HA 0.264 4.791 4.527 0.000 0.000 0.331 552 F C 1.795 177.598 175.800 0.005 0.000 1.121 552 F CA 0.076 58.075 58.000 -0.002 0.000 1.183 552 F CB 1.059 40.057 39.000 -0.003 0.000 1.207 552 F HN 0.742 nan 8.300 nan 0.000 0.555 553 T N -1.568 113.117 114.554 0.218 0.000 2.674 553 T HA -0.084 4.266 4.350 0.000 0.000 0.265 553 T C 0.119 174.872 174.700 0.088 0.000 1.039 553 T CA 1.492 63.661 62.100 0.116 0.000 1.150 553 T CB -0.573 68.350 68.868 0.092 0.000 0.864 553 T HN 0.601 nan 8.240 nan 0.000 0.427 560 E N 1.621 121.966 120.200 0.241 0.000 2.151 560 E HA 0.393 4.743 4.350 0.000 0.000 0.275 560 E C -0.281 176.446 176.600 0.213 0.000 0.936 560 E CA -0.387 56.133 56.400 0.201 0.000 0.777 560 E CB 3.081 32.842 29.700 0.102 0.000 1.108 560 E HN 0.366 nan 8.360 nan 0.000 0.401 561 I N 2.557 123.170 120.570 0.073 0.000 2.519 561 I HA 0.119 4.289 4.170 0.000 0.000 0.287 561 I C -0.241 175.791 176.117 -0.141 0.000 1.047 561 I CA 0.031 61.171 61.300 -0.267 0.000 1.381 561 I CB 0.390 38.139 38.000 -0.419 0.000 1.417 561 I HN 0.186 nan 8.210 nan 0.000 0.540 562 K N 7.529 127.830 120.400 -0.165 0.000 2.422 562 K HA 0.512 4.833 4.320 0.000 0.000 0.251 562 K C -1.228 175.329 176.600 -0.071 0.000 0.933 562 K CA -0.773 55.479 56.287 -0.058 0.000 0.798 562 K CB 2.615 35.119 32.500 0.007 0.000 1.238 562 K HN 0.508 nan 8.250 nan 0.000 0.428 563 I N 4.839 125.402 120.570 -0.012 0.000 2.342 563 I HA 0.275 4.446 4.170 0.000 0.000 0.291 563 I C 0.420 176.624 176.117 0.144 0.000 1.010 563 I CA -0.523 60.761 61.300 -0.028 0.000 1.308 563 I CB 0.547 38.496 38.000 -0.084 0.000 1.400 563 I HN 0.507 nan 8.210 nan 0.000 0.488 564 I N 2.071 122.702 120.570 0.103 0.000 3.237 564 I HA 0.619 4.789 4.170 0.000 0.000 0.308 564 I C -0.464 175.806 176.117 0.255 0.000 1.093 564 I CA -0.779 60.653 61.300 0.220 0.000 1.001 564 I CB 1.540 39.613 38.000 0.121 0.000 1.245 564 I HN 0.472 nan 8.210 nan 0.000 0.485 565 D N 1.179 121.738 120.400 0.264 0.000 3.620 565 D HA -0.221 4.420 4.640 0.000 0.000 0.237 565 D C -0.636 175.665 176.300 0.001 0.000 1.111 565 D CA 0.651 54.737 54.000 0.144 0.000 1.070 565 D CB -0.686 40.151 40.800 0.061 0.000 0.891 565 D HN 0.551 nan 8.370 nan 0.000 0.412 566 F N 0.458 120.347 119.950 -0.100 0.000 2.663 566 F HA 0.340 4.868 4.527 0.001 0.000 0.299 566 F C 2.257 177.927 175.800 -0.216 0.000 1.143 566 F CA 0.273 58.139 58.000 -0.222 0.000 1.387 566 F CB 0.373 39.322 39.000 -0.085 0.000 1.019 566 F HN 0.365 nan 8.300 nan 0.000 0.523 567 G N -0.464 108.238 108.800 -0.163 0.000 2.448 567 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 567 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 567 G C 1.192 175.882 174.900 -0.350 0.000 1.127 567 G CA 0.635 45.553 45.100 -0.302 0.000 0.766 567 G HN 0.302 nan 8.290 nan 0.000 0.552 568 F N 1.313 121.208 119.950 -0.092 0.000 2.727 568 F HA 0.575 5.102 4.527 0.001 0.000 0.302 568 F C 1.685 177.435 175.800 -0.082 0.000 1.097 568 F CA -1.030 56.926 58.000 -0.073 0.000 1.330 568 F CB -0.154 38.806 39.000 -0.065 0.000 1.084 568 F HN 0.149 nan 8.300 nan 0.000 0.578 569 A N 0.833 123.670 122.820 0.028 0.000 2.409 569 A HA 0.545 4.866 4.320 0.000 0.000 0.246 569 A C 0.473 178.123 177.584 0.110 0.000 1.099 569 A CA -0.114 51.951 52.037 0.046 0.000 0.789 569 A CB 0.404 19.477 19.000 0.122 0.000 1.053 569 A HN 0.122 nan 8.150 nan 0.000 0.503 570 R N -0.287 120.296 120.500 0.139 0.000 2.686 570 R HA 0.509 4.850 4.340 0.000 0.000 0.283 570 R C -1.276 175.202 176.300 0.297 0.000 0.978 570 R CA -0.586 55.626 56.100 0.187 0.000 0.897 570 R CB 1.245 31.654 30.300 0.182 0.000 1.192 570 R HN 0.689 nan 8.270 nan 0.000 0.457 571 L N 1.850 123.202 121.223 0.215 0.000 2.334 571 L HA 0.448 4.788 4.340 0.000 0.000 0.277 571 L C 0.888 177.736 176.870 -0.038 0.000 1.075 571 L CA -0.640 54.284 54.840 0.140 0.000 0.804 571 L CB 0.885 42.974 42.059 0.050 0.000 1.174 571 L HN 0.306 nan 8.230 nan 0.000 0.438 572 K N 3.346 123.525 120.400 -0.368 0.000 2.368 572 K HA 0.272 4.593 4.320 0.000 0.000 0.282 572 K C -2.311 174.032 176.600 -0.428 0.000 1.035 572 K CA -1.256 54.440 56.287 -0.985 0.000 0.973 572 K CB 0.774 32.678 32.500 -0.994 0.000 0.957 572 K HN 0.269 nan 8.250 nan 0.000 0.474 573 P HA 0.290 nan 4.420 nan 0.000 0.278 573 P C -2.356 174.854 177.300 -0.149 0.000 1.238 573 P CA -1.071 61.922 63.100 -0.179 0.000 0.794 573 P CB 0.077 31.700 31.700 -0.127 0.000 0.955 598 G N -0.539 108.275 108.800 0.025 0.000 2.201 598 G HA2 -0.254 3.707 3.960 0.000 0.000 0.212 598 G HA3 -0.254 3.707 3.960 0.000 0.000 0.212 598 G C -0.415 174.501 174.900 0.026 0.000 0.994 598 G CA -0.043 45.060 45.100 0.005 0.000 0.644 598 G HN 0.541 nan 8.290 nan 0.000 0.508 599 Y N 2.527 122.809 120.300 -0.029 0.000 2.730 599 Y HA 0.463 5.014 4.550 0.000 0.000 0.357 599 Y C -0.159 175.713 175.900 -0.048 0.000 1.167 599 Y CA 0.340 58.421 58.100 -0.032 0.000 1.579 599 Y CB 0.407 38.848 38.460 -0.031 0.000 1.262 599 Y HN 0.113 nan 8.280 nan 0.000 0.510 600 D N 4.688 124.876 120.400 -0.354 0.000 2.476 600 D HA 0.142 4.783 4.640 0.000 0.000 0.251 600 D C 0.184 176.297 176.300 -0.313 0.000 1.291 600 D CA -0.396 53.461 54.000 -0.238 0.000 0.939 600 D CB 1.033 41.761 40.800 -0.120 0.000 1.221 600 D HN 0.679 nan 8.370 nan 0.000 0.567 601 E N 0.823 120.806 120.200 -0.362 0.000 2.347 601 E HA -0.102 4.249 4.350 0.000 0.000 0.196 601 E C 1.650 178.233 176.600 -0.027 0.000 1.008 601 E CA 0.702 56.865 56.400 -0.396 0.000 0.852 601 E CB 0.306 29.718 29.700 -0.480 0.000 0.783 601 E HN 0.501 nan 8.360 nan 0.000 0.505 602 S N -0.248 115.463 115.700 0.018 0.000 2.453 602 S HA -0.120 4.350 4.470 0.000 0.000 0.231 602 S C 2.101 176.820 174.600 0.198 0.000 1.005 602 S CA 0.483 58.755 58.200 0.121 0.000 0.949 602 S CB -0.395 62.872 63.200 0.112 0.000 0.774 602 S HN 0.303 nan 8.310 nan 0.000 0.510 603 C N 2.261 121.668 119.300 0.179 0.000 2.413 603 C HA -0.060 4.401 4.460 0.000 0.000 0.276 603 C C 2.542 177.674 174.990 0.237 0.000 1.236 603 C CA 0.959 60.143 59.018 0.277 0.000 1.735 603 C CB -1.243 26.634 27.740 0.228 0.000 2.031 603 C HN 0.587 nan 8.230 nan 0.000 0.474 604 D N 0.576 121.104 120.400 0.213 0.000 2.183 604 D HA -0.036 4.604 4.640 0.000 0.000 0.203 604 D C 2.100 178.481 176.300 0.136 0.000 0.969 604 D CA 0.823 54.937 54.000 0.190 0.000 0.842 604 D CB -0.401 40.542 40.800 0.239 0.000 0.957 604 D HN 0.455 nan 8.370 nan 0.000 0.484 605 L N -0.645 120.676 121.223 0.164 0.000 2.056 605 L HA -0.124 4.216 4.340 0.000 0.000 0.207 605 L C 2.390 179.310 176.870 0.083 0.000 1.078 605 L CA 0.923 55.829 54.840 0.111 0.000 0.749 605 L CB -0.293 41.846 42.059 0.134 0.000 0.901 605 L HN 0.156 nan 8.230 nan 0.000 0.433 606 W N 0.597 121.843 121.300 -0.090 0.000 2.358 606 W HA -0.226 4.434 4.660 0.000 0.000 0.303 606 W C 2.690 179.031 176.519 -0.296 0.000 1.208 606 W CA 1.889 59.099 57.345 -0.226 0.000 1.274 606 W CB -0.132 29.086 29.460 -0.404 0.000 1.138 606 W HN -0.031 nan 8.180 nan 0.000 0.515 607 S N 0.911 116.588 115.700 -0.038 0.000 2.383 607 S HA -0.224 4.247 4.470 0.000 0.000 0.229 607 S C 1.858 176.395 174.600 -0.104 0.000 1.030 607 S CA 1.642 59.791 58.200 -0.085 0.000 1.002 607 S CB -0.709 62.645 63.200 0.257 0.000 0.829 607 S HN 0.298 nan 8.310 nan 0.000 0.467 608 L N 0.901 122.081 121.223 -0.071 0.000 2.083 608 L HA -0.083 4.257 4.340 0.000 0.000 0.209 608 L C 2.736 179.546 176.870 -0.100 0.000 1.083 608 L CA 1.181 55.986 54.840 -0.058 0.000 0.752 608 L CB -1.054 40.985 42.059 -0.034 0.000 0.899 608 L HN 0.423 nan 8.230 nan 0.000 0.433 609 G N -0.490 108.184 108.800 -0.210 0.000 2.402 609 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 609 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 609 G C 1.590 176.317 174.900 -0.288 0.000 1.162 609 G CA 0.807 45.751 45.100 -0.261 0.000 0.777 609 G HN 0.181 nan 8.290 nan 0.000 0.539 610 V N 1.380 120.998 119.914 -0.493 0.000 2.295 610 V HA -0.164 3.956 4.120 0.000 0.000 0.246 610 V C 2.802 178.905 176.094 0.015 0.000 1.049 610 V CA 1.577 63.644 62.300 -0.388 0.000 1.024 610 V CB -0.453 30.958 31.823 -0.686 0.000 0.648 610 V HN 0.399 nan 8.190 nan 0.000 0.447 611 I N -0.507 120.111 120.570 0.080 0.000 2.163 611 I HA -0.302 3.869 4.170 0.000 0.000 0.243 611 I C 2.449 178.713 176.117 0.245 0.000 1.085 611 I CA 1.692 63.114 61.300 0.203 0.000 1.347 611 I CB -0.376 37.669 38.000 0.074 0.000 1.044 611 I HN 0.285 nan 8.210 nan 0.000 0.408 612 L N -0.301 121.012 121.223 0.150 0.000 2.027 612 L HA -0.272 4.068 4.340 0.000 0.000 0.206 612 L C 2.758 179.767 176.870 0.233 0.000 1.074 612 L CA 1.697 56.636 54.840 0.164 0.000 0.745 612 L CB -0.455 41.643 42.059 0.065 0.000 0.898 612 L HN 0.235 nan 8.230 nan 0.000 0.433 613 Y N 0.811 121.181 120.300 0.116 0.000 2.114 613 Y HA -0.340 4.210 4.550 0.000 0.000 0.282 613 Y C 2.550 178.586 175.900 0.228 0.000 1.165 613 Y CA 2.620 60.878 58.100 0.264 0.000 1.148 613 Y CB -0.519 37.992 38.460 0.084 0.000 0.972 613 Y HN 0.130 nan 8.280 nan 0.000 0.504 614 T N 0.615 115.417 114.554 0.413 0.000 2.857 614 T HA -0.145 4.205 4.350 0.000 0.000 0.266 614 T C 2.009 176.807 174.700 0.162 0.000 1.048 614 T CA 1.341 63.566 62.100 0.209 0.000 1.139 614 T CB -0.250 68.677 68.868 0.097 0.000 0.874 614 T HN 0.346 nan 8.240 nan 0.000 0.455 615 M N 0.589 120.447 119.600 0.431 0.000 2.149 615 M HA -0.035 4.446 4.480 0.000 0.000 0.261 615 M C 1.902 178.400 176.300 0.330 0.000 1.064 615 M CA 1.560 57.173 55.300 0.522 0.000 1.102 615 M CB -0.365 32.520 32.600 0.476 0.000 1.369 615 M HN 0.259 nan 8.290 nan 0.000 0.408 616 L N -1.320 119.955 121.223 0.088 0.000 2.341 616 L HA -0.064 4.277 4.340 0.000 0.000 0.214 616 L C 2.182 178.778 176.870 -0.456 0.000 1.115 616 L CA 1.054 55.813 54.840 -0.134 0.000 0.820 616 L CB -0.184 41.764 42.059 -0.185 0.000 0.944 616 L HN 0.381 nan 8.230 nan 0.000 0.452 617 S N -2.626 112.735 115.700 -0.564 0.000 2.631 617 S HA 0.214 4.684 4.470 0.000 0.000 0.246 617 S C 1.453 175.822 174.600 -0.385 0.000 1.068 617 S CA 0.487 58.217 58.200 -0.784 0.000 0.995 617 S CB 1.101 63.410 63.200 -1.485 0.000 0.944 617 S HN 0.331 nan 8.310 nan 0.000 0.529 618 G N 1.175 109.829 108.800 -0.243 0.000 2.162 618 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 618 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 618 G C -0.165 174.655 174.900 -0.133 0.000 0.976 618 G CA 0.562 45.543 45.100 -0.200 0.000 0.655 618 G HN 0.652 nan 8.290 nan 0.000 0.533 619 Q N -1.094 118.670 119.800 -0.058 0.000 2.241 619 Q HA 0.689 5.029 4.340 0.000 0.000 0.262 619 Q C -0.253 175.920 176.000 0.288 0.000 1.014 619 Q CA -0.940 54.931 55.803 0.114 0.000 0.885 619 Q CB 2.626 31.482 28.738 0.197 0.000 1.311 619 Q HN 0.180 nan 8.270 nan 0.000 0.461 620 V N 2.823 122.867 119.914 0.217 0.000 2.398 620 V HA 0.378 4.498 4.120 0.000 0.000 0.286 620 V C -2.137 173.911 176.094 -0.077 0.000 1.026 620 V CA -1.726 60.632 62.300 0.096 0.000 0.868 620 V CB 1.113 32.973 31.823 0.062 0.000 0.982 620 V HN 0.697 nan 8.190 nan 0.000 0.443 621 P HA 0.370 nan 4.420 nan 0.000 0.274 621 P C -0.146 176.924 177.300 -0.383 0.000 1.246 621 P CA -0.093 62.383 63.100 -1.040 0.000 0.795 621 P CB 0.387 31.004 31.700 -1.807 0.000 1.006 622 F N -3.931 115.909 119.950 -0.185 0.000 2.884 622 F HA -0.211 4.316 4.527 0.000 0.000 0.294 622 F C 0.791 176.573 175.800 -0.030 0.000 0.723 622 F CA 0.906 58.869 58.000 -0.061 0.000 1.294 622 F CB -2.436 36.546 39.000 -0.029 0.000 1.551 622 F HN 0.293 nan 8.300 nan 0.000 0.363 623 Q N -0.198 119.656 119.800 0.089 0.000 2.633 623 Q HA 0.680 5.020 4.340 0.000 0.000 0.208 623 Q C 0.270 176.304 176.000 0.057 0.000 1.010 623 Q CA -0.107 55.744 55.803 0.080 0.000 0.982 623 Q CB 0.883 29.663 28.738 0.070 0.000 1.334 623 Q HN 0.199 nan 8.270 nan 0.000 0.508 624 S N -0.227 115.503 115.700 0.050 0.000 2.629 624 S HA -0.006 4.465 4.470 0.000 0.000 0.302 624 S C 1.145 175.766 174.600 0.035 0.000 1.244 624 S CA 0.560 58.783 58.200 0.038 0.000 1.098 624 S CB -0.259 62.962 63.200 0.035 0.000 0.858 624 S HN 0.768 nan 8.310 nan 0.000 0.502 625 H N 0.762 119.845 119.070 0.022 0.000 2.422 625 H HA 0.071 4.628 4.556 0.000 0.000 0.298 625 H C 1.159 176.501 175.328 0.023 0.000 1.098 625 H CA 1.391 57.448 56.048 0.016 0.000 1.315 625 H CB -1.410 28.351 29.762 -0.001 0.000 1.382 625 H HN 1.061 nan 8.280 nan 0.000 0.523 626 D N 1.006 121.419 120.400 0.022 0.000 2.435 626 D HA 0.553 5.193 4.640 0.000 0.000 0.230 626 D C 0.994 177.313 176.300 0.030 0.000 1.215 626 D CA 0.411 54.425 54.000 0.023 0.000 0.947 626 D CB -1.109 39.702 40.800 0.018 0.000 1.048 626 D HN 1.185 nan 8.370 nan 0.000 0.512 630 T N -1.508 113.062 114.554 0.027 0.000 2.927 630 T HA 0.533 4.883 4.350 0.000 0.000 0.286 630 T C 0.160 174.880 174.700 0.033 0.000 1.040 630 T CA 0.073 62.189 62.100 0.027 0.000 1.010 630 T CB 1.175 70.057 68.868 0.023 0.000 1.177 630 T HN 1.895 nan 8.240 nan 0.000 0.546 631 c N 3.355 121.976 118.600 0.035 0.000 2.592 631 c HA 0.397 4.968 4.570 0.000 0.000 0.408 631 c C 1.370 175.483 174.090 0.039 0.000 1.436 631 c CA 0.339 56.693 56.329 0.042 0.000 1.595 631 c CB -1.576 40.960 42.510 0.043 0.000 2.487 631 c HN 0.981 nan 8.230 nan 0.000 0.610 632 T N 3.659 118.241 114.554 0.046 0.000 2.732 632 T HA 0.399 4.750 4.350 0.000 0.000 0.287 632 T C 0.506 175.230 174.700 0.041 0.000 0.993 632 T CA 0.158 62.282 62.100 0.041 0.000 0.966 632 T CB 0.571 69.465 68.868 0.044 0.000 1.047 632 T HN 1.019 nan 8.240 nan 0.000 0.527 633 S N 0.804 116.525 115.700 0.035 0.000 2.603 633 S HA 0.513 4.983 4.470 0.000 0.000 0.268 633 S C 1.649 176.277 174.600 0.046 0.000 1.317 633 S CA -0.292 57.928 58.200 0.033 0.000 1.012 633 S CB 0.759 63.974 63.200 0.024 0.000 0.926 633 S HN 0.923 nan 8.310 nan 0.000 0.539 634 A N 2.050 124.905 122.820 0.059 0.000 1.892 634 A HA -0.058 4.263 4.320 0.000 0.000 0.218 634 A C 2.198 179.812 177.584 0.050 0.000 1.188 634 A CA 2.009 54.101 52.037 0.092 0.000 0.631 634 A CB -1.536 17.556 19.000 0.152 0.000 0.822 634 A HN 0.906 nan 8.150 nan 0.000 0.447 635 V N -0.233 119.701 119.914 0.033 0.000 2.343 635 V HA -0.253 3.867 4.120 0.000 0.000 0.247 635 V C 2.568 178.662 176.094 -0.000 0.000 1.051 635 V CA 2.443 64.749 62.300 0.010 0.000 1.036 635 V CB -0.822 31.006 31.823 0.008 0.000 0.654 635 V HN 0.633 nan 8.190 nan 0.000 0.451 636 E N 0.404 120.611 120.200 0.011 0.000 2.038 636 E HA -0.191 4.160 4.350 0.000 0.000 0.195 636 E C 1.980 178.585 176.600 0.008 0.000 1.000 636 E CA 1.702 58.109 56.400 0.011 0.000 0.803 636 E CB -0.351 29.363 29.700 0.024 0.000 0.750 636 E HN 0.604 nan 8.360 nan 0.000 0.448 637 I N -0.080 120.500 120.570 0.018 0.000 2.179 637 I HA -0.271 3.900 4.170 0.000 0.000 0.242 637 I C 2.618 178.682 176.117 -0.089 0.000 1.088 637 I CA 1.124 62.431 61.300 0.012 0.000 1.357 637 I CB -0.322 37.707 38.000 0.049 0.000 1.051 637 I HN 0.221 nan 8.210 nan 0.000 0.409 638 M N 0.894 120.439 119.600 -0.091 0.000 2.106 638 M HA -0.314 4.167 4.480 0.000 0.000 0.259 638 M C 2.376 178.542 176.300 -0.223 0.000 1.068 638 M CA 1.973 57.174 55.300 -0.165 0.000 1.100 638 M CB -0.144 32.408 32.600 -0.080 0.000 1.351 638 M HN 0.061 nan 8.290 nan 0.000 0.404 639 K N -0.024 120.301 120.400 -0.125 0.000 2.057 639 K HA -0.168 4.153 4.320 0.000 0.000 0.207 639 K C 1.876 178.408 176.600 -0.112 0.000 1.049 639 K CA 1.453 57.676 56.287 -0.106 0.000 0.931 639 K CB 0.026 32.496 32.500 -0.050 0.000 0.714 639 K HN 0.305 nan 8.250 nan 0.000 0.440 640 K N 0.407 120.766 120.400 -0.068 0.000 2.097 640 K HA -0.098 4.223 4.320 0.000 0.000 0.205 640 K C 2.108 178.688 176.600 -0.034 0.000 1.050 640 K CA 1.415 57.721 56.287 0.032 0.000 0.938 640 K CB -0.134 32.472 32.500 0.176 0.000 0.718 640 K HN 0.214 nan 8.250 nan 0.000 0.442 641 I N 1.969 122.299 120.570 -0.401 0.000 2.163 641 I HA -0.335 3.835 4.170 0.000 0.000 0.243 641 I C 2.321 178.130 176.117 -0.512 0.000 1.085 641 I CA 1.577 62.422 61.300 -0.759 0.000 1.347 641 I CB -0.357 37.093 38.000 -0.917 0.000 1.044 641 I HN 0.212 nan 8.210 nan 0.000 0.408 642 K N 1.140 121.178 120.400 -0.604 0.000 2.283 642 K HA -0.167 4.153 4.320 0.000 0.000 0.202 642 K C 1.987 178.495 176.600 -0.154 0.000 1.048 642 K CA 1.223 57.224 56.287 -0.476 0.000 0.948 642 K CB -0.182 32.092 32.500 -0.378 0.000 0.742 642 K HN 0.184 nan 8.250 nan 0.000 0.458 643 K N 0.766 121.112 120.400 -0.091 0.000 2.374 643 K HA 0.044 4.364 4.320 0.000 0.000 0.196 643 K C 0.171 176.794 176.600 0.039 0.000 1.023 643 K CA 0.521 56.797 56.287 -0.019 0.000 1.103 643 K CB 0.079 32.564 32.500 -0.025 0.000 0.848 643 K HN 0.407 nan 8.250 nan 0.000 0.528 644 G N 2.631 111.517 108.800 0.143 0.000 2.323 644 G HA2 -0.244 3.717 3.960 0.000 0.000 0.292 644 G HA3 -0.244 3.717 3.960 0.000 0.000 0.292 644 G C -0.439 174.533 174.900 0.121 0.000 1.040 644 G CA 0.653 45.955 45.100 0.336 0.000 0.942 644 G HN 0.494 nan 8.290 nan 0.000 0.506 645 D N 0.318 120.842 120.400 0.206 0.000 2.563 645 D HA 0.494 5.134 4.640 0.000 0.000 0.222 645 D C 0.486 176.776 176.300 -0.016 0.000 1.145 645 D CA -0.585 53.408 54.000 -0.011 0.000 1.001 645 D CB -0.684 40.134 40.800 0.030 0.000 1.049 645 D HN 0.400 nan 8.370 nan 0.000 0.515 646 F N -0.573 119.207 119.950 -0.284 0.000 2.593 646 F HA 0.794 5.322 4.527 0.001 0.000 0.320 646 F C -0.305 175.160 175.800 -0.558 0.000 1.060 646 F CA -1.134 56.518 58.000 -0.581 0.000 0.940 646 F CB 1.268 39.642 39.000 -1.043 0.000 1.268 646 F HN -0.165 nan 8.300 nan 0.000 0.475 647 S N 0.357 115.808 115.700 -0.414 0.000 2.632 647 S HA 0.664 5.135 4.470 0.000 0.000 0.289 647 S C -1.421 172.725 174.600 -0.757 0.000 1.115 647 S CA -0.548 57.344 58.200 -0.513 0.000 0.889 647 S CB 1.490 64.549 63.200 -0.235 0.000 1.116 647 S HN 0.507 nan 8.310 nan 0.000 0.486 648 F N 1.452 121.155 119.950 -0.411 0.000 2.530 648 F HA 0.420 4.947 4.527 0.000 0.000 0.318 648 F C 0.469 176.091 175.800 -0.296 0.000 1.356 648 F CA -0.568 56.893 58.000 -0.899 0.000 1.135 648 F CB 0.275 38.726 39.000 -0.914 0.000 1.315 648 F HN 0.411 nan 8.300 nan 0.000 0.549 649 E N -0.164 120.091 120.200 0.092 0.000 2.281 649 E HA 0.806 5.157 4.350 0.000 0.000 0.262 649 E C 0.244 177.008 176.600 0.274 0.000 0.933 649 E CA -1.071 55.431 56.400 0.170 0.000 0.809 649 E CB 2.235 31.981 29.700 0.076 0.000 1.242 649 E HN 0.388 nan 8.360 nan 0.000 0.418 650 G N 1.070 109.978 108.800 0.180 0.000 2.655 650 G HA2 -0.261 3.699 3.960 0.000 0.000 0.680 650 G HA3 -0.261 3.699 3.960 0.000 0.000 0.680 650 G C 0.579 175.552 174.900 0.121 0.000 1.302 650 G CA -0.001 45.183 45.100 0.140 0.000 0.872 650 G HN 0.740 nan 8.290 nan 0.000 0.540 651 E N -0.325 119.912 120.200 0.061 0.000 2.085 651 E HA -0.028 4.323 4.350 0.000 0.000 0.194 651 E C 2.609 179.204 176.600 -0.008 0.000 0.994 651 E CA 2.048 58.464 56.400 0.027 0.000 0.801 651 E CB -0.256 29.448 29.700 0.006 0.000 0.743 651 E HN 1.388 nan 8.360 nan 0.000 0.453 652 A N 0.851 123.631 122.820 -0.066 0.000 1.972 652 A HA -0.132 4.188 4.320 0.000 0.000 0.219 652 A C 1.601 179.006 177.584 -0.299 0.000 1.169 652 A CA 1.251 53.145 52.037 -0.239 0.000 0.635 652 A CB -0.984 17.781 19.000 -0.393 0.000 0.810 652 A HN 0.536 nan 8.150 nan 0.000 0.446 653 W N -0.422 120.861 121.300 -0.029 0.000 3.197 653 W HA 0.180 4.841 4.660 0.000 0.000 0.274 653 W C 2.041 178.536 176.519 -0.041 0.000 1.297 653 W CA 0.353 57.673 57.345 -0.042 0.000 1.662 653 W CB 0.324 29.794 29.460 0.016 0.000 1.106 653 W HN 0.366 nan 8.180 nan 0.000 0.663 654 K N 1.285 121.776 120.400 0.151 0.000 2.020 654 K HA -0.217 4.104 4.320 0.000 0.000 0.212 654 K C 1.017 177.655 176.600 0.063 0.000 1.050 654 K CA 2.224 58.568 56.287 0.095 0.000 0.929 654 K CB -0.427 32.107 32.500 0.057 0.000 0.714 654 K HN 0.153 nan 8.250 nan 0.000 0.443 655 N N -0.222 118.499 118.700 0.035 0.000 2.336 655 N HA 0.071 4.812 4.740 0.000 0.000 0.189 655 N C -0.850 174.670 175.510 0.017 0.000 1.113 655 N CA -0.370 52.691 53.050 0.019 0.000 0.858 655 N CB 0.806 39.295 38.487 0.004 0.000 0.970 655 N HN -0.086 nan 8.380 nan 0.000 0.471 656 V N 2.102 122.036 119.914 0.033 0.000 2.655 656 V HA -0.023 4.097 4.120 0.000 0.000 0.300 656 V C 0.843 176.942 176.094 0.008 0.000 1.044 656 V CA -0.458 61.861 62.300 0.031 0.000 1.095 656 V CB 0.857 32.749 31.823 0.116 0.000 0.952 656 V HN 0.296 nan 8.190 nan 0.000 0.485 657 S N 3.578 119.276 115.700 -0.004 0.000 2.573 657 S HA 0.021 4.492 4.470 0.000 0.000 0.277 657 S C 0.825 175.361 174.600 -0.108 0.000 1.346 657 S CA 0.020 58.209 58.200 -0.018 0.000 1.034 657 S CB 0.957 64.192 63.200 0.058 0.000 0.879 657 S HN 0.722 nan 8.310 nan 0.000 0.528 658 Q N 0.931 120.678 119.800 -0.088 0.000 2.167 658 Q HA -0.069 4.272 4.340 0.000 0.000 0.202 658 Q C 1.621 177.524 176.000 -0.162 0.000 0.970 658 Q CA 1.883 57.605 55.803 -0.136 0.000 0.855 658 Q CB -0.395 28.298 28.738 -0.075 0.000 0.911 658 Q HN 0.893 nan 8.270 nan 0.000 0.438 659 E N -0.252 119.887 120.200 -0.101 0.000 2.072 659 E HA -0.092 4.258 4.350 0.000 0.000 0.191 659 E C 1.789 178.201 176.600 -0.314 0.000 0.985 659 E CA 1.326 57.675 56.400 -0.085 0.000 0.801 659 E CB -0.434 29.326 29.700 0.101 0.000 0.750 659 E HN 0.463 nan 8.360 nan 0.000 0.452 660 A N 1.113 123.593 122.820 -0.567 0.000 1.898 660 A HA -0.220 4.100 4.320 0.000 0.000 0.216 660 A C 1.898 179.096 177.584 -0.644 0.000 1.181 660 A CA 1.623 53.060 52.037 -0.999 0.000 0.620 660 A CB -0.324 18.091 19.000 -0.975 0.000 0.819 660 A HN 0.090 nan 8.150 nan 0.000 0.442 661 K N -0.323 119.714 120.400 -0.605 0.000 2.097 661 K HA -0.141 4.179 4.320 0.000 0.000 0.206 661 K C 1.428 177.748 176.600 -0.467 0.000 1.049 661 K CA 1.466 57.205 56.287 -0.913 0.000 0.933 661 K CB -0.223 31.554 32.500 -1.204 0.000 0.717 661 K HN 0.376 nan 8.250 nan 0.000 0.442 662 D N 0.877 121.107 120.400 -0.283 0.000 2.144 662 D HA -0.132 4.509 4.640 0.000 0.000 0.200 662 D C 1.789 178.047 176.300 -0.070 0.000 0.978 662 D CA 0.650 54.585 54.000 -0.108 0.000 0.833 662 D CB -0.150 40.608 40.800 -0.071 0.000 0.961 662 D HN 0.021 nan 8.370 nan 0.000 0.470 663 L N 0.822 121.959 121.223 -0.143 0.000 1.994 663 L HA -0.082 4.258 4.340 0.000 0.000 0.208 663 L C 2.076 178.899 176.870 -0.079 0.000 1.071 663 L CA 1.414 56.195 54.840 -0.097 0.000 0.745 663 L CB -0.654 41.311 42.059 -0.156 0.000 0.892 663 L HN -0.035 nan 8.230 nan 0.000 0.431 664 I N -0.663 119.831 120.570 -0.126 0.000 2.194 664 I HA -0.343 3.827 4.170 0.000 0.000 0.246 664 I C 2.659 178.773 176.117 -0.006 0.000 1.093 664 I CA 1.425 62.693 61.300 -0.053 0.000 1.355 664 I CB -0.488 37.542 38.000 0.050 0.000 1.046 664 I HN 0.463 nan 8.210 nan 0.000 0.413 665 Q N 0.513 120.405 119.800 0.155 0.000 2.061 665 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 665 Q C 2.353 178.460 176.000 0.179 0.000 0.984 665 Q CA 1.960 57.942 55.803 0.299 0.000 0.846 665 Q CB -0.465 28.466 28.738 0.322 0.000 0.902 665 Q HN 0.661 nan 8.270 nan 0.000 0.421 666 G N 0.595 109.454 108.800 0.098 0.000 2.475 666 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 666 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 666 G C 1.358 176.302 174.900 0.073 0.000 1.125 666 G CA 0.629 45.780 45.100 0.085 0.000 0.755 666 G HN 0.248 nan 8.290 nan 0.000 0.565 667 L N -0.768 120.466 121.223 0.018 0.000 2.307 667 L HA 0.286 4.626 4.340 0.000 0.000 0.211 667 L C 2.201 179.059 176.870 -0.020 0.000 1.099 667 L CA 0.272 55.106 54.840 -0.010 0.000 0.816 667 L CB 0.022 42.034 42.059 -0.078 0.000 0.952 667 L HN 0.150 nan 8.230 nan 0.000 0.455 668 L N -1.829 119.330 121.223 -0.107 0.000 2.664 668 L HA 0.163 4.504 4.340 0.000 0.000 0.233 668 L C 1.178 178.219 176.870 0.286 0.000 1.113 668 L CA -0.184 54.598 54.840 -0.096 0.000 0.896 668 L CB 0.193 41.733 42.059 -0.864 0.000 1.163 668 L HN 0.029 nan 8.230 nan 0.000 0.497 669 T N 0.800 115.550 114.554 0.326 0.000 2.802 669 T HA 0.268 4.618 4.350 0.000 0.000 0.305 669 T C -0.284 174.581 174.700 0.274 0.000 1.053 669 T CA 0.055 62.378 62.100 0.372 0.000 1.058 669 T CB 1.107 70.132 68.868 0.261 0.000 0.988 669 T HN 0.064 nan 8.240 nan 0.000 0.539 670 V N 2.108 122.148 119.914 0.210 0.000 2.707 670 V HA 0.467 4.588 4.120 0.000 0.000 0.271 670 V C -0.617 175.535 176.094 0.097 0.000 1.013 670 V CA -0.385 62.005 62.300 0.149 0.000 0.908 670 V CB 1.348 33.257 31.823 0.143 0.000 1.051 670 V HN 0.926 nan 8.190 nan 0.000 0.476 671 D N 4.113 124.561 120.400 0.081 0.000 2.479 671 D HA 0.373 5.013 4.640 0.000 0.000 0.221 671 D C -0.888 175.460 176.300 0.081 0.000 1.104 671 D CA 0.192 54.246 54.000 0.090 0.000 0.849 671 D CB 0.604 41.447 40.800 0.071 0.000 1.072 671 D HN 0.481 nan 8.370 nan 0.000 0.502 672 P HA -0.289 nan 4.420 nan 0.000 0.238 672 P C 0.341 177.669 177.300 0.047 0.000 1.056 672 P CA 2.868 65.993 63.100 0.043 0.000 1.038 672 P CB -0.111 31.610 31.700 0.036 0.000 0.721 673 N N -5.551 113.183 118.700 0.055 0.000 1.837 673 N HA -0.037 4.703 4.740 0.000 0.000 0.228 673 N C 0.524 176.071 175.510 0.061 0.000 1.442 673 N CA 0.168 53.250 53.050 0.053 0.000 0.706 673 N CB -0.663 37.850 38.487 0.042 0.000 1.030 673 N HN 0.179 nan 8.380 nan 0.000 0.553 674 K N 0.920 121.362 120.400 0.071 0.000 2.506 674 K HA 0.272 4.593 4.320 0.000 0.000 0.204 674 K C -0.270 176.384 176.600 0.089 0.000 1.045 674 K CA -0.476 55.855 56.287 0.074 0.000 1.074 674 K CB 0.643 33.183 32.500 0.067 0.000 0.842 674 K HN 0.088 nan 8.250 nan 0.000 0.514 675 R N 1.569 122.129 120.500 0.099 0.000 2.585 675 R HA 0.012 4.353 4.340 0.000 0.000 0.275 675 R C -0.397 175.961 176.300 0.097 0.000 1.018 675 R CA -0.186 55.980 56.100 0.111 0.000 1.072 675 R CB 0.394 30.766 30.300 0.119 0.000 0.953 675 R HN 0.062 nan 8.270 nan 0.000 0.419 676 L N 4.309 125.587 121.223 0.092 0.000 2.417 676 L HA 0.238 4.578 4.340 0.000 0.000 0.268 676 L C 0.570 177.491 176.870 0.085 0.000 1.158 676 L CA 0.555 55.445 54.840 0.082 0.000 0.819 676 L CB 0.964 43.065 42.059 0.071 0.000 1.112 676 L HN 0.572 nan 8.230 nan 0.000 0.458 677 K N 1.287 121.734 120.400 0.079 0.000 2.280 677 K HA 0.296 4.617 4.320 0.000 0.000 0.234 677 K C 0.800 177.437 176.600 0.062 0.000 1.028 677 K CA -0.978 55.357 56.287 0.080 0.000 0.882 677 K CB 1.364 33.912 32.500 0.080 0.000 1.194 677 K HN 0.342 nan 8.250 nan 0.000 0.458 678 M N 1.470 121.110 119.600 0.067 0.000 2.117 678 M HA -0.169 4.311 4.480 0.000 0.000 0.262 678 M C 1.874 178.154 176.300 -0.032 0.000 1.065 678 M CA 2.020 57.337 55.300 0.029 0.000 1.114 678 M CB -0.536 32.102 32.600 0.063 0.000 1.361 678 M HN 0.680 nan 8.290 nan 0.000 0.408 679 S N -1.302 114.395 115.700 -0.005 0.000 2.465 679 S HA -0.021 4.449 4.470 0.000 0.000 0.241 679 S C 1.914 176.468 174.600 -0.076 0.000 1.000 679 S CA 1.056 59.232 58.200 -0.039 0.000 0.964 679 S CB -1.210 62.022 63.200 0.054 0.000 0.763 679 S HN 0.612 nan 8.310 nan 0.000 0.512 680 G N 0.814 109.611 108.800 -0.005 0.000 2.641 680 G HA2 0.241 4.201 3.960 0.000 0.000 0.207 680 G HA3 0.241 4.201 3.960 0.000 0.000 0.207 680 G C 1.174 176.082 174.900 0.014 0.000 1.137 680 G CA 0.135 45.279 45.100 0.073 0.000 0.824 680 G HN 0.401 nan 8.290 nan 0.000 0.547 681 L N 1.518 122.735 121.223 -0.010 0.000 2.081 681 L HA -0.142 4.199 4.340 0.000 0.000 0.212 681 L C 3.175 180.019 176.870 -0.042 0.000 1.080 681 L CA 1.985 56.827 54.840 0.002 0.000 0.754 681 L CB -0.153 41.908 42.059 0.003 0.000 0.893 681 L HN 0.370 nan 8.230 nan 0.000 0.433 682 R N -1.521 118.868 120.500 -0.185 0.000 2.193 682 R HA -0.205 4.135 4.340 0.000 0.000 0.229 682 R C 1.212 177.391 176.300 -0.202 0.000 1.110 682 R CA 1.465 57.411 56.100 -0.256 0.000 0.988 682 R CB -0.598 29.453 30.300 -0.416 0.000 0.871 682 R HN 0.351 nan 8.270 nan 0.000 0.458 683 Y N 0.764 121.099 120.300 0.058 0.000 2.468 683 Y HA 0.217 4.768 4.550 0.000 0.000 0.268 683 Y C 0.106 176.045 175.900 0.064 0.000 1.177 683 Y CA -1.618 56.514 58.100 0.054 0.000 1.265 683 Y CB -0.602 37.887 38.460 0.048 0.000 1.103 683 Y HN 0.140 nan 8.280 nan 0.000 0.522 684 N N 1.993 120.801 118.700 0.180 0.000 2.454 684 N HA -0.057 4.683 4.740 0.000 0.000 0.260 684 N C 1.329 176.943 175.510 0.174 0.000 1.218 684 N CA 0.261 53.413 53.050 0.168 0.000 0.904 684 N CB 0.639 39.220 38.487 0.158 0.000 1.065 684 N HN 0.460 nan 8.380 nan 0.000 0.462 685 E N 2.561 122.859 120.200 0.164 0.000 2.118 685 E HA -0.256 4.094 4.350 0.000 0.000 0.195 685 E C 1.226 177.928 176.600 0.169 0.000 0.992 685 E CA 0.923 57.408 56.400 0.142 0.000 0.804 685 E CB -0.395 29.376 29.700 0.118 0.000 0.741 685 E HN 0.810 nan 8.360 nan 0.000 0.458 686 W N 0.825 122.139 121.300 0.024 0.000 2.421 686 W HA -0.029 4.631 4.660 0.001 0.000 0.270 686 W C 1.327 177.859 176.519 0.021 0.000 1.233 686 W CA 0.682 58.036 57.345 0.015 0.000 1.226 686 W CB 0.193 29.655 29.460 0.005 0.000 1.121 686 W HN 0.104 nan 8.180 nan 0.000 0.579 687 L N 0.588 121.903 121.223 0.153 0.000 2.607 687 L HA 0.137 4.478 4.340 0.000 0.000 0.228 687 L C 0.672 177.535 176.870 -0.013 0.000 1.123 687 L CA 0.747 55.611 54.840 0.040 0.000 0.890 687 L CB -1.046 41.092 42.059 0.131 0.000 1.103 687 L HN -0.210 nan 8.230 nan 0.000 0.468 688 Q N -0.240 119.561 119.800 0.000 0.000 2.314 688 Q HA -0.015 4.325 4.340 0.000 0.000 0.258 688 Q C 0.842 176.824 176.000 -0.028 0.000 0.954 688 Q CA 0.056 55.864 55.803 0.008 0.000 0.890 688 Q CB 1.091 29.850 28.738 0.036 0.000 1.210 688 Q HN 0.104 nan 8.270 nan 0.000 0.410 689 D N 2.561 122.955 120.400 -0.009 0.000 2.133 689 D HA -0.147 4.493 4.640 0.000 0.000 0.195 689 D C 1.388 177.678 176.300 -0.016 0.000 0.997 689 D CA 1.786 55.783 54.000 -0.006 0.000 0.840 689 D CB 0.051 40.860 40.800 0.016 0.000 0.947 689 D HN 0.756 nan 8.370 nan 0.000 0.452 690 G N -1.007 107.787 108.800 -0.010 0.000 2.985 690 G HA2 0.077 4.038 3.960 0.000 0.000 0.209 690 G HA3 0.077 4.038 3.960 0.000 0.000 0.209 690 G C 0.328 175.214 174.900 -0.022 0.000 1.165 690 G CA -0.075 45.017 45.100 -0.013 0.000 0.776 690 G HN 0.167 nan 8.290 nan 0.000 0.541 691 S N 0.513 116.192 115.700 -0.034 0.000 2.549 691 S HA 0.292 4.762 4.470 0.000 0.000 0.279 691 S C -0.052 174.509 174.600 -0.065 0.000 1.321 691 S CA -0.149 58.027 58.200 -0.041 0.000 1.054 691 S CB 1.357 64.530 63.200 -0.045 0.000 0.899 691 S HN 0.289 nan 8.310 nan 0.000 0.497 692 Q N 2.463 122.237 119.800 -0.044 0.000 2.314 692 Q HA 0.461 4.801 4.340 0.000 0.000 0.257 692 Q C -0.534 175.435 176.000 -0.051 0.000 0.975 692 Q CA 0.155 55.929 55.803 -0.049 0.000 0.933 692 Q CB 0.497 29.219 28.738 -0.027 0.000 1.195 692 Q HN 0.539 nan 8.270 nan 0.000 0.426 693 L N 0.323 121.495 121.223 -0.085 0.000 2.365 693 L HA 0.547 4.887 4.340 0.000 0.000 0.267 693 L C 0.496 177.347 176.870 -0.030 0.000 1.033 693 L CA -1.129 53.668 54.840 -0.072 0.000 0.802 693 L CB 1.499 43.444 42.059 -0.190 0.000 1.267 693 L HN 0.485 nan 8.230 nan 0.000 0.457 694 S N -0.142 115.565 115.700 0.011 0.000 2.563 694 S HA -0.022 4.448 4.470 0.000 0.000 0.284 694 S C 0.797 175.393 174.600 -0.008 0.000 1.331 694 S CA -0.107 58.101 58.200 0.013 0.000 1.047 694 S CB 0.658 63.877 63.200 0.033 0.000 0.859 694 S HN 0.612 nan 8.310 nan 0.000 0.514 695 S N 2.574 118.282 115.700 0.012 0.000 2.578 695 S HA 0.265 4.735 4.470 0.000 0.000 0.231 695 S C -0.085 174.578 174.600 0.105 0.000 0.994 695 S CA -0.533 57.695 58.200 0.048 0.000 0.956 695 S CB -0.309 62.927 63.200 0.060 0.000 0.870 695 S HN 0.776 nan 8.310 nan 0.000 0.494 696 N N 3.544 122.273 118.700 0.047 0.000 2.454 696 N HA 0.215 4.956 4.740 0.000 0.000 0.254 696 N C -2.809 172.679 175.510 -0.037 0.000 1.228 696 N CA -1.049 52.031 53.050 0.050 0.000 0.900 696 N CB 0.120 38.619 38.487 0.020 0.000 1.089 696 N HN 0.147 nan 8.380 nan 0.000 0.449 697 P HA 0.097 nan 4.420 nan 0.000 0.268 697 P C -0.138 177.109 177.300 -0.089 0.000 1.204 697 P CA 0.080 63.101 63.100 -0.131 0.000 0.768 697 P CB 0.592 32.308 31.700 0.027 0.000 0.842 698 L N 2.589 123.750 121.223 -0.103 0.000 2.454 698 L HA 0.346 4.687 4.340 0.000 0.000 0.256 698 L C 1.819 178.671 176.870 -0.029 0.000 1.136 698 L CA -0.492 54.308 54.840 -0.067 0.000 0.804 698 L CB 0.307 42.336 42.059 -0.051 0.000 1.181 698 L HN 0.351 nan 8.230 nan 0.000 0.469 699 M N -0.291 119.268 119.600 -0.069 0.000 2.561 699 M HA -0.059 4.422 4.480 0.000 0.000 0.238 699 M C 1.914 178.182 176.300 -0.054 0.000 1.131 699 M CA 0.337 55.599 55.300 -0.063 0.000 1.046 699 M CB -0.076 32.465 32.600 -0.099 0.000 1.532 699 M HN 0.907 nan 8.290 nan 0.000 0.497 700 T N 1.141 115.680 114.554 -0.024 0.000 2.746 700 T HA -0.029 4.321 4.350 0.000 0.000 0.267 700 T C -0.985 173.694 174.700 -0.034 0.000 1.039 700 T CA 1.094 63.174 62.100 -0.034 0.000 1.142 700 T CB -0.779 68.100 68.868 0.017 0.000 0.866 700 T HN 0.133 nan 8.240 nan 0.000 0.444 701 P HA -0.005 nan 4.420 nan 0.000 0.217 701 P C 1.094 178.381 177.300 -0.021 0.000 1.150 701 P CA 1.172 64.258 63.100 -0.024 0.000 0.832 701 P CB -0.163 31.539 31.700 0.005 0.000 0.787 702 D N -0.406 119.984 120.400 -0.016 0.000 2.078 702 D HA -0.123 4.517 4.640 0.000 0.000 0.193 702 D C 1.847 178.129 176.300 -0.030 0.000 0.990 702 D CA 1.113 55.103 54.000 -0.018 0.000 0.827 702 D CB -0.703 40.087 40.800 -0.016 0.000 0.975 702 D HN 0.036 nan 8.370 nan 0.000 0.451 703 I N -0.088 120.455 120.570 -0.044 0.000 2.286 703 I HA -0.230 3.940 4.170 0.000 0.000 0.248 703 I C 2.046 178.129 176.117 -0.057 0.000 1.115 703 I CA 0.346 61.614 61.300 -0.053 0.000 1.392 703 I CB -0.111 37.844 38.000 -0.076 0.000 1.065 703 I HN 0.099 nan 8.210 nan 0.000 0.418 704 L N 0.811 121.993 121.223 -0.067 0.000 2.141 704 L HA -0.068 4.272 4.340 0.000 0.000 0.209 704 L C 2.571 179.417 176.870 -0.039 0.000 1.094 704 L CA 1.834 56.634 54.840 -0.067 0.000 0.763 704 L CB -1.563 40.452 42.059 -0.072 0.000 0.908 704 L HN 0.206 nan 8.230 nan 0.000 0.437 705 G N -1.446 107.336 108.800 -0.031 0.000 2.422 705 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 705 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 705 G C 1.731 176.621 174.900 -0.017 0.000 1.146 705 G CA 1.123 46.211 45.100 -0.020 0.000 0.769 705 G HN 0.523 nan 8.290 nan 0.000 0.547 706 S N -0.076 115.613 115.700 -0.019 0.000 2.441 706 S HA 0.079 4.549 4.470 0.000 0.000 0.224 706 S C 1.589 176.181 174.600 -0.012 0.000 1.043 706 S CA 1.140 59.332 58.200 -0.014 0.000 0.948 706 S CB 0.061 63.253 63.200 -0.013 0.000 0.810 706 S HN 0.508 nan 8.310 nan 0.000 0.504 707 S N -0.108 115.581 115.700 -0.017 0.000 2.901 707 S HA 0.526 4.997 4.470 0.000 0.000 0.248 707 S C 1.269 175.860 174.600 -0.015 0.000 1.021 707 S CA -0.168 58.025 58.200 -0.012 0.000 1.090 707 S CB 0.231 63.426 63.200 -0.009 0.000 1.039 707 S HN 0.487 nan 8.310 nan 0.000 0.514 708 G N 2.041 110.829 108.800 -0.020 0.000 2.432 708 G HA2 0.011 3.972 3.960 0.000 0.000 0.219 708 G HA3 0.011 3.972 3.960 0.000 0.000 0.219 708 G C 1.438 176.344 174.900 0.010 0.000 1.135 708 G CA 0.757 45.844 45.100 -0.022 0.000 0.767 708 G HN 0.747 nan 8.290 nan 0.000 0.550 709 A N 1.132 123.959 122.820 0.012 0.000 1.898 709 A HA 0.329 4.649 4.320 0.000 0.000 0.216 709 A C 2.785 180.414 177.584 0.075 0.000 1.181 709 A CA 2.080 54.138 52.037 0.035 0.000 0.620 709 A CB -0.698 18.311 19.000 0.015 0.000 0.819 709 A HN 0.740 nan 8.150 nan 0.000 0.442 710 A N -0.658 122.189 122.820 0.045 0.000 1.969 710 A HA 0.080 4.400 4.320 0.000 0.000 0.218 710 A C 2.163 179.775 177.584 0.048 0.000 1.169 710 A CA 1.597 53.660 52.037 0.044 0.000 0.635 710 A CB -0.669 18.347 19.000 0.026 0.000 0.810 710 A HN 0.344 nan 8.150 nan 0.000 0.445 711 V N -0.816 119.119 119.914 0.035 0.000 2.379 711 V HA -0.235 3.886 4.120 0.000 0.000 0.245 711 V C 2.403 178.529 176.094 0.053 0.000 1.044 711 V CA 2.307 64.613 62.300 0.010 0.000 1.036 711 V CB -0.960 30.820 31.823 -0.071 0.000 0.664 711 V HN 0.810 nan 8.190 nan 0.000 0.453 712 H N 0.859 119.925 119.070 -0.008 0.000 2.319 712 H HA -0.179 4.378 4.556 0.000 0.000 0.297 712 H C 2.343 177.698 175.328 0.045 0.000 1.097 712 H CA 2.519 58.584 56.048 0.028 0.000 1.285 712 H CB -0.294 29.486 29.762 0.030 0.000 1.368 712 H HN 0.380 nan 8.280 nan 0.000 0.495 713 T N -1.242 113.358 114.554 0.076 0.000 2.821 713 T HA -0.165 4.186 4.350 0.000 0.000 0.267 713 T C 2.359 177.071 174.700 0.020 0.000 1.046 713 T CA 1.185 63.299 62.100 0.023 0.000 1.139 713 T CB -0.857 68.046 68.868 0.058 0.000 0.871 713 T HN 0.486 nan 8.240 nan 0.000 0.454 714 c N 1.037 119.662 118.600 0.043 0.000 2.450 714 c HA 0.057 4.627 4.570 0.000 0.000 0.279 714 c C 2.787 176.936 174.090 0.099 0.000 1.335 714 c CA 0.197 56.564 56.329 0.064 0.000 1.749 714 c CB -1.159 41.387 42.510 0.059 0.000 1.963 714 c HN 0.350 nan 8.230 nan 0.000 0.501 715 V N 0.857 120.826 119.914 0.092 0.000 2.307 715 V HA -0.203 3.917 4.120 0.000 0.000 0.245 715 V C 2.491 178.741 176.094 0.260 0.000 1.045 715 V CA 1.870 64.285 62.300 0.190 0.000 1.024 715 V CB -0.634 31.287 31.823 0.163 0.000 0.651 715 V HN 0.525 nan 8.190 nan 0.000 0.449 716 K N 0.238 120.678 120.400 0.067 0.000 2.074 716 K HA -0.214 4.107 4.320 0.000 0.000 0.209 716 K C 2.299 179.010 176.600 0.184 0.000 1.048 716 K CA 1.647 57.970 56.287 0.061 0.000 0.926 716 K CB -0.455 31.999 32.500 -0.077 0.000 0.713 716 K HN 0.488 nan 8.250 nan 0.000 0.444 717 A N 0.923 123.828 122.820 0.141 0.000 1.902 717 A HA -0.156 4.164 4.320 0.000 0.000 0.217 717 A C 2.246 179.974 177.584 0.241 0.000 1.181 717 A CA 2.083 54.213 52.037 0.155 0.000 0.623 717 A CB -0.934 18.120 19.000 0.091 0.000 0.818 717 A HN 0.281 nan 8.150 nan 0.000 0.443 718 T N -0.582 114.122 114.554 0.249 0.000 2.708 718 T HA -0.122 4.229 4.350 0.000 0.000 0.266 718 T C 1.559 176.442 174.700 0.304 0.000 1.037 718 T CA 1.618 63.869 62.100 0.252 0.000 1.146 718 T CB -0.468 68.540 68.868 0.234 0.000 0.865 718 T HN 0.416 nan 8.240 nan 0.000 0.435 719 F N 0.642 120.755 119.950 0.272 0.000 2.134 719 F HA -0.089 4.438 4.527 0.001 0.000 0.299 719 F C 2.488 178.410 175.800 0.203 0.000 1.097 719 F CA 1.591 59.764 58.000 0.289 0.000 1.264 719 F CB -0.479 38.644 39.000 0.205 0.000 1.001 719 F HN 0.277 nan 8.300 nan 0.000 0.479 720 H N -0.137 119.086 119.070 0.255 0.000 2.352 720 H HA -0.141 4.415 4.556 0.000 0.000 0.299 720 H C 2.135 177.502 175.328 0.065 0.000 1.097 720 H CA 1.625 57.742 56.048 0.116 0.000 1.311 720 H CB -0.207 29.599 29.762 0.074 0.000 1.377 720 H HN 0.148 nan 8.280 nan 0.000 0.504 721 A N -0.074 122.822 122.820 0.127 0.000 1.930 721 A HA -0.124 4.197 4.320 0.000 0.000 0.217 721 A C 2.306 179.845 177.584 -0.075 0.000 1.175 721 A CA 1.308 53.355 52.037 0.016 0.000 0.627 721 A CB -1.144 17.894 19.000 0.063 0.000 0.815 721 A HN 0.592 nan 8.150 nan 0.000 0.443 722 F N 1.407 121.211 119.950 -0.243 0.000 2.102 722 F HA -0.174 4.353 4.527 0.000 0.000 0.298 722 F C 1.964 177.580 175.800 -0.307 0.000 1.105 722 F CA 2.028 59.767 58.000 -0.435 0.000 1.239 722 F CB -0.575 37.858 39.000 -0.944 0.000 0.991 722 F HN 0.331 nan 8.300 nan 0.000 0.474 723 N N 0.101 118.659 118.700 -0.238 0.000 2.069 723 N HA -0.244 4.496 4.740 0.000 0.000 0.191 723 N C 1.908 177.181 175.510 -0.395 0.000 1.031 723 N CA 1.350 54.199 53.050 -0.335 0.000 0.852 723 N CB -0.264 38.090 38.487 -0.221 0.000 1.018 723 N HN 0.258 nan 8.380 nan 0.000 0.423 724 K N 0.510 120.688 120.400 -0.371 0.000 2.032 724 K HA -0.238 4.082 4.320 0.000 0.000 0.209 724 K C 2.158 178.603 176.600 -0.258 0.000 1.048 724 K CA 1.281 57.385 56.287 -0.304 0.000 0.927 724 K CB -0.242 32.092 32.500 -0.276 0.000 0.712 724 K HN 0.231 nan 8.250 nan 0.000 0.441 725 Y N 1.675 121.741 120.300 -0.390 0.000 2.165 725 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 725 Y C 1.601 177.226 175.900 -0.458 0.000 1.155 725 Y CA 1.656 59.514 58.100 -0.404 0.000 1.164 725 Y CB -0.038 38.141 38.460 -0.468 0.000 0.978 725 Y HN -0.064 nan 8.280 nan 0.000 0.513 726 K N 0.626 120.449 120.400 -0.962 0.000 2.148 726 K HA -0.072 4.248 4.320 0.000 0.000 0.204 726 K C 2.201 178.451 176.600 -0.582 0.000 1.050 726 K CA 1.322 57.024 56.287 -0.976 0.000 0.942 726 K CB -0.313 31.644 32.500 -0.905 0.000 0.724 726 K HN 0.460 nan 8.250 nan 0.000 0.446 727 R N 1.040 121.282 120.500 -0.431 0.000 2.062 727 R HA -0.082 4.259 4.340 0.000 0.000 0.229 727 R C 0.612 176.763 176.300 -0.248 0.000 1.128 727 R CA 1.160 57.087 56.100 -0.288 0.000 0.960 727 R CB 0.035 30.199 30.300 -0.226 0.000 0.855 727 R HN 0.376 nan 8.270 nan 0.000 0.432 728 E N 0.058 120.112 120.200 -0.243 0.000 2.884 728 E HA 0.457 4.807 4.350 0.000 0.000 0.221 728 E C -0.153 176.336 176.600 -0.186 0.000 1.137 728 E CA -0.460 55.834 56.400 -0.178 0.000 1.160 728 E CB 1.114 30.742 29.700 -0.119 0.000 1.385 728 E HN 0.315 nan 8.360 nan 0.000 0.442 729 G N 0.000 108.643 108.800 -0.262 0.000 5.446 729 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 729 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 729 G CA 0.000 44.924 45.100 -0.293 0.000 0.502 729 G HN 0.000 nan 8.290 nan 0.000 0.925