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 3kn5_1_A 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 MLSGQVPFQX XXXXXXcTSA 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 0.000 176.633 176.600 0.054 0.000 0.988 415 K CA 0.000 56.312 56.287 0.042 0.000 0.838 415 K CB 0.000 32.519 32.500 0.032 0.000 1.064 416 D N 2.059 122.492 120.400 0.054 0.000 2.313 416 D HA 0.059 4.699 4.640 0.000 0.000 0.247 416 D C 0.527 176.907 176.300 0.133 0.000 1.094 416 D CA 0.171 54.222 54.000 0.086 0.000 0.925 416 D CB 1.211 42.052 40.800 0.068 0.000 1.188 416 D HN 0.075 nan 8.370 nan 0.000 0.430 417 S N 1.241 117.065 115.700 0.208 0.000 2.558 417 S HA 0.050 4.520 4.470 0.000 0.000 0.288 417 S C -1.785 172.893 174.600 0.130 0.000 1.318 417 S CA -0.881 57.442 58.200 0.206 0.000 1.056 417 S CB 1.116 64.484 63.200 0.279 0.000 0.853 417 S HN 0.154 nan 8.310 nan 0.000 0.505 418 P HA -0.132 nan 4.420 nan 0.000 0.217 418 P C 1.118 178.327 177.300 -0.150 0.000 1.148 418 P CA 1.007 64.194 63.100 0.145 0.000 0.828 418 P CB -0.093 31.819 31.700 0.354 0.000 0.783 419 F N -0.891 118.635 119.950 -0.707 0.000 2.134 419 F HA -0.232 4.295 4.527 0.000 0.000 0.299 419 F C 1.885 177.239 175.800 -0.744 0.000 1.097 419 F CA 1.510 58.699 58.000 -1.352 0.000 1.264 419 F CB -0.817 37.089 39.000 -1.823 0.000 1.001 419 F HN -0.139 nan 8.300 nan 0.000 0.479 420 Y N 0.933 121.046 120.300 -0.312 0.000 2.421 420 Y HA -0.120 4.430 4.550 0.000 0.000 0.292 420 Y C 2.248 177.984 175.900 -0.273 0.000 1.136 420 Y CA 1.216 59.168 58.100 -0.246 0.000 1.255 420 Y CB -1.001 37.435 38.460 -0.040 0.000 0.991 420 Y HN 0.284 nan 8.280 nan 0.000 0.552 421 Q N -1.221 118.493 119.800 -0.144 0.000 2.472 421 Q HA -0.071 4.269 4.340 0.000 0.000 0.208 421 Q C 0.822 176.495 176.000 -0.546 0.000 0.958 421 Q CA 0.886 56.525 55.803 -0.274 0.000 0.932 421 Q CB 0.028 28.616 28.738 -0.249 0.000 1.007 421 Q HN 0.664 nan 8.270 nan 0.000 0.508 422 H N -1.967 116.857 119.070 -0.409 0.000 3.091 422 H HA 0.181 4.737 4.556 0.000 0.000 0.249 422 H C -0.235 174.586 175.328 -0.844 0.000 0.985 422 H CA 0.271 55.985 56.048 -0.557 0.000 1.177 422 H CB 0.892 30.402 29.762 -0.419 0.000 1.456 422 H HN 0.091 nan 8.280 nan 0.000 0.467 423 Y N 0.831 120.733 120.300 -0.664 0.000 2.570 423 Y HA 0.330 4.880 4.550 0.000 0.000 0.345 423 Y C -0.358 175.314 175.900 -0.381 0.000 1.014 423 Y CA -1.162 56.581 58.100 -0.595 0.000 1.063 423 Y CB 1.803 39.706 38.460 -0.928 0.000 1.272 423 Y HN -0.133 nan 8.280 nan 0.000 0.477 424 D N 2.100 122.511 120.400 0.018 0.000 2.344 424 D HA 0.248 4.888 4.640 0.000 0.000 0.239 424 D C -1.066 175.359 176.300 0.208 0.000 1.064 424 D CA -0.466 53.597 54.000 0.104 0.000 0.829 424 D CB 2.323 43.155 40.800 0.054 0.000 1.129 424 D HN 0.227 nan 8.370 nan 0.000 0.506 425 L N 2.592 123.993 121.223 0.296 0.000 2.367 425 L HA 0.130 4.470 4.340 0.000 0.000 0.275 425 L C 0.148 177.129 176.870 0.186 0.000 1.129 425 L CA 0.251 55.269 54.840 0.297 0.000 0.839 425 L CB 0.506 42.795 42.059 0.383 0.000 1.133 425 L HN 0.211 nan 8.230 nan 0.000 0.453 426 D N 5.521 126.014 120.400 0.155 0.000 2.540 426 D HA 0.099 4.739 4.640 0.000 0.000 0.251 426 D C 0.979 177.332 176.300 0.089 0.000 1.159 426 D CA -0.303 53.762 54.000 0.108 0.000 0.974 426 D CB 1.122 41.981 40.800 0.097 0.000 0.996 426 D HN 0.325 nan 8.370 nan 0.000 0.512 427 L N 1.727 123.000 121.223 0.084 0.000 2.465 427 L HA -0.109 4.231 4.340 0.000 0.000 0.224 427 L C 2.413 179.314 176.870 0.051 0.000 1.145 427 L CA 1.283 56.165 54.840 0.070 0.000 0.834 427 L CB -0.320 41.779 42.059 0.068 0.000 0.944 427 L HN 0.266 nan 8.230 nan 0.000 0.451 428 K N -1.423 119.004 120.400 0.045 0.000 2.155 428 K HA -0.051 4.269 4.320 0.000 0.000 0.203 428 K C 0.151 176.771 176.600 0.033 0.000 1.052 428 K CA 0.654 56.961 56.287 0.034 0.000 0.948 428 K CB -0.174 32.344 32.500 0.029 0.000 0.728 428 K HN 0.095 nan 8.250 nan 0.000 0.448 429 D N 2.316 122.739 120.400 0.038 0.000 2.339 429 D HA 0.025 4.665 4.640 0.000 0.000 0.245 429 D C -0.641 175.679 176.300 0.034 0.000 1.115 429 D CA -0.247 53.775 54.000 0.035 0.000 0.917 429 D CB 1.153 41.977 40.800 0.040 0.000 1.192 429 D HN 0.204 nan 8.370 nan 0.000 0.428 430 K N 1.982 122.398 120.400 0.027 0.000 2.436 430 K HA 0.144 4.464 4.320 0.000 0.000 0.275 430 K C -2.305 174.312 176.600 0.027 0.000 0.999 430 K CA -1.009 55.292 56.287 0.023 0.000 0.980 430 K CB 0.149 32.660 32.500 0.017 0.000 0.919 430 K HN 0.064 nan 8.250 nan 0.000 0.484 431 P HA -0.052 nan 4.420 nan 0.000 0.266 431 P C 0.484 177.798 177.300 0.024 0.000 1.195 431 P CA -0.043 63.072 63.100 0.024 0.000 0.768 431 P CB 0.484 32.192 31.700 0.013 0.000 0.838 432 L N 0.564 121.806 121.223 0.030 0.000 2.131 432 L HA 0.051 4.391 4.340 0.000 0.000 0.210 432 L C 1.338 178.221 176.870 0.022 0.000 1.092 432 L CA 1.549 56.407 54.840 0.030 0.000 0.759 432 L CB -0.686 41.398 42.059 0.042 0.000 0.903 432 L HN 0.610 nan 8.230 nan 0.000 0.435 433 G N -0.984 107.827 108.800 0.018 0.000 2.506 433 G HA2 0.477 4.437 3.960 0.000 0.000 0.292 433 G HA3 0.477 4.437 3.960 0.000 0.000 0.292 433 G C -1.827 173.077 174.900 0.007 0.000 1.425 433 G CA -0.441 44.668 45.100 0.016 0.000 0.788 433 G HN -0.082 nan 8.290 nan 0.000 0.490 434 E N -1.075 119.129 120.200 0.008 0.000 2.307 434 E HA 0.568 4.918 4.350 0.000 0.000 0.280 434 E C 0.123 176.724 176.600 0.002 0.000 0.900 434 E CA -0.293 56.105 56.400 -0.005 0.000 0.790 434 E CB 1.724 31.418 29.700 -0.010 0.000 1.261 434 E HN 0.900 nan 8.360 nan 0.000 0.405 435 G N 0.899 109.694 108.800 -0.008 0.000 3.217 435 G HA2 0.342 4.302 3.960 0.000 0.000 0.213 435 G HA3 0.342 4.302 3.960 0.000 0.000 0.213 435 G C -0.735 174.150 174.900 -0.024 0.000 1.294 435 G CA -0.618 44.484 45.100 0.003 0.000 0.987 435 G HN 0.370 nan 8.290 nan 0.000 0.584 436 S N -0.073 115.624 115.700 -0.006 0.000 2.430 436 S HA 0.347 4.818 4.470 0.000 0.000 0.282 436 S C -0.204 174.463 174.600 0.112 0.000 1.186 436 S CA -0.054 58.142 58.200 -0.008 0.000 1.060 436 S CB -0.666 62.584 63.200 0.084 0.000 0.966 436 S HN 0.547 nan 8.310 nan 0.000 0.501 437 F N 1.430 121.361 119.950 -0.032 0.000 3.034 437 F HA -0.245 4.283 4.527 0.000 0.000 0.286 437 F C 0.770 176.532 175.800 -0.063 0.000 0.804 437 F CA 0.887 58.867 58.000 -0.033 0.000 1.161 437 F CB -2.151 36.832 39.000 -0.028 0.000 1.317 437 F HN 0.516 nan 8.300 nan 0.000 0.453 438 S N -0.637 115.082 115.700 0.032 0.000 2.556 438 S HA 0.880 5.351 4.470 0.000 0.000 0.271 438 S C -0.803 173.761 174.600 -0.059 0.000 1.135 438 S CA -0.651 57.528 58.200 -0.035 0.000 0.858 438 S CB 3.167 66.344 63.200 -0.037 0.000 1.114 438 S HN 0.469 nan 8.310 nan 0.000 0.468 439 I N 0.604 121.122 120.570 -0.088 0.000 2.994 439 I HA 0.724 4.894 4.170 0.000 0.000 0.306 439 I C -1.566 174.515 176.117 -0.061 0.000 1.195 439 I CA -0.755 60.507 61.300 -0.064 0.000 1.001 439 I CB 2.102 40.064 38.000 -0.063 0.000 1.244 439 I HN 1.044 nan 8.210 nan 0.000 0.437 440 C N 6.357 125.643 119.300 -0.024 0.000 2.408 440 C HA 0.737 5.197 4.460 0.000 0.000 0.321 440 C C -0.437 174.564 174.990 0.018 0.000 1.245 440 C CA -0.273 58.742 59.018 -0.004 0.000 1.523 440 C CB 0.897 28.646 27.740 0.016 0.000 2.178 440 C HN 0.901 nan 8.230 nan 0.000 0.488 441 R N 3.056 123.578 120.500 0.037 0.000 2.836 441 R HA 0.464 4.804 4.340 0.000 0.000 0.269 441 R C -1.100 175.262 176.300 0.104 0.000 1.010 441 R CA -0.873 55.267 56.100 0.067 0.000 0.930 441 R CB 1.752 32.098 30.300 0.077 0.000 1.218 441 R HN 0.644 nan 8.270 nan 0.000 0.473 442 K N 1.450 121.917 120.400 0.112 0.000 2.237 442 K HA 0.303 4.623 4.320 0.000 0.000 0.270 442 K C -0.560 176.153 176.600 0.188 0.000 1.015 442 K CA -0.125 56.247 56.287 0.141 0.000 0.949 442 K CB 0.646 33.212 32.500 0.110 0.000 0.976 442 K HN 0.759 nan 8.250 nan 0.000 0.472 443 C N 0.015 119.464 119.300 0.248 0.000 3.241 443 C HA 0.752 5.212 4.460 0.000 0.000 0.312 443 C C -0.898 174.301 174.990 0.348 0.000 1.350 443 C CA -1.011 58.191 59.018 0.306 0.000 1.415 443 C CB 0.850 28.827 27.740 0.395 0.000 1.770 443 C HN 0.418 nan 8.230 nan 0.000 0.466 444 V N 1.608 121.716 119.914 0.323 0.000 2.604 444 V HA 0.432 4.552 4.120 0.000 0.000 0.305 444 V C -0.066 176.195 176.094 0.277 0.000 1.043 444 V CA -0.143 62.333 62.300 0.292 0.000 0.888 444 V CB 1.376 33.286 31.823 0.145 0.000 0.995 444 V HN 1.041 nan 8.190 nan 0.000 0.429 445 H N 4.310 123.491 119.070 0.185 0.000 2.848 445 H HA 0.195 4.751 4.556 0.000 0.000 0.317 445 H C 0.828 176.046 175.328 -0.184 0.000 1.046 445 H CA 0.147 56.058 56.048 -0.228 0.000 1.470 445 H CB 1.007 30.725 29.762 -0.073 0.000 1.483 445 H HN 0.674 nan 8.280 nan 0.000 0.548 446 K N 3.672 123.660 120.400 -0.686 0.000 1.985 446 K HA -0.182 4.139 4.320 0.000 0.000 0.210 446 K C 1.899 178.266 176.600 -0.389 0.000 1.047 446 K CA 1.362 57.382 56.287 -0.446 0.000 0.932 446 K CB 0.054 32.291 32.500 -0.439 0.000 0.716 446 K HN 0.353 nan 8.250 nan 0.000 0.439 447 K N 0.775 120.811 120.400 -0.608 0.000 2.152 447 K HA -0.089 4.232 4.320 0.000 0.000 0.206 447 K C 1.744 178.333 176.600 -0.019 0.000 1.048 447 K CA 1.749 57.891 56.287 -0.242 0.000 0.933 447 K CB 0.062 32.486 32.500 -0.127 0.000 0.721 447 K HN 0.229 nan 8.250 nan 0.000 0.447 448 S N -1.816 113.965 115.700 0.134 0.000 2.666 448 S HA 0.141 4.611 4.470 0.000 0.000 0.239 448 S C 0.461 175.126 174.600 0.109 0.000 1.031 448 S CA 0.194 58.494 58.200 0.167 0.000 1.015 448 S CB -0.025 63.320 63.200 0.241 0.000 0.981 448 S HN 0.383 nan 8.310 nan 0.000 0.547 449 N N 1.385 120.131 118.700 0.077 0.000 2.732 449 N HA -0.206 4.534 4.740 0.000 0.000 0.250 449 N C -0.350 175.208 175.510 0.081 0.000 1.097 449 N CA 0.931 54.015 53.050 0.056 0.000 0.812 449 N CB -1.300 37.201 38.487 0.023 0.000 1.148 449 N HN 0.628 nan 8.380 nan 0.000 0.572 450 Q N 0.055 119.941 119.800 0.143 0.000 2.392 450 Q HA 0.419 4.759 4.340 0.000 0.000 0.262 450 Q C -0.124 175.903 176.000 0.044 0.000 1.003 450 Q CA 0.853 56.687 55.803 0.051 0.000 0.888 450 Q CB 0.982 29.784 28.738 0.106 0.000 1.260 450 Q HN 0.429 nan 8.270 nan 0.000 0.435 451 A N 3.151 125.857 122.820 -0.191 0.000 2.305 451 A HA 0.721 5.041 4.320 0.000 0.000 0.322 451 A C -1.068 176.279 177.584 -0.395 0.000 1.187 451 A CA -0.351 51.623 52.037 -0.106 0.000 0.825 451 A CB 0.421 19.390 19.000 -0.051 0.000 1.164 451 A HN 0.595 nan 8.150 nan 0.000 0.498 452 F N 0.307 120.345 119.950 0.147 0.000 2.706 452 F HA 0.730 5.257 4.527 0.000 0.000 0.328 452 F C 0.555 176.431 175.800 0.127 0.000 1.123 452 F CA -0.433 57.651 58.000 0.139 0.000 0.978 452 F CB 1.939 41.039 39.000 0.167 0.000 1.404 452 F HN 0.702 nan 8.300 nan 0.000 0.497 453 A N 0.604 123.628 122.820 0.339 0.000 2.320 453 A HA 0.794 5.114 4.320 0.000 0.000 0.334 453 A C -1.588 176.109 177.584 0.188 0.000 1.147 453 A CA -0.786 51.380 52.037 0.214 0.000 0.820 453 A CB 1.651 20.746 19.000 0.159 0.000 1.218 453 A HN 0.647 nan 8.150 nan 0.000 0.482 454 V N 1.647 121.635 119.914 0.122 0.000 2.638 454 V HA 0.552 4.672 4.120 0.000 0.000 0.306 454 V C -0.613 175.477 176.094 -0.006 0.000 1.052 454 V CA -0.721 61.612 62.300 0.054 0.000 0.885 454 V CB 1.794 33.639 31.823 0.037 0.000 0.999 454 V HN 0.920 nan 8.190 nan 0.000 0.424 455 K N 6.675 127.051 120.400 -0.039 0.000 2.281 455 K HA 0.595 4.915 4.320 0.000 0.000 0.272 455 K C -1.069 175.416 176.600 -0.191 0.000 1.048 455 K CA -0.508 55.729 56.287 -0.083 0.000 0.898 455 K CB 0.905 33.376 32.500 -0.049 0.000 1.128 455 K HN 0.698 nan 8.250 nan 0.000 0.460 456 I N 6.484 126.891 120.570 -0.272 0.000 2.336 456 I HA 0.347 4.517 4.170 0.000 0.000 0.292 456 I C -0.280 175.592 176.117 -0.408 0.000 0.991 456 I CA -0.636 60.353 61.300 -0.517 0.000 1.227 456 I CB 1.145 38.783 38.000 -0.604 0.000 1.366 456 I HN 0.439 nan 8.210 nan 0.000 0.466 457 I N 4.290 124.627 120.570 -0.389 0.000 2.582 457 I HA 0.288 4.458 4.170 0.000 0.000 0.292 457 I C 0.094 176.201 176.117 -0.016 0.000 1.066 457 I CA -0.727 60.476 61.300 -0.162 0.000 1.053 457 I CB 2.093 40.020 38.000 -0.123 0.000 1.241 457 I HN 0.474 nan 8.210 nan 0.000 0.421 458 S N 3.924 119.697 115.700 0.122 0.000 2.564 458 S HA 0.135 4.605 4.470 0.000 0.000 0.278 458 S C 1.183 175.769 174.600 -0.023 0.000 1.333 458 S CA -0.307 57.992 58.200 0.165 0.000 1.048 458 S CB 0.707 64.011 63.200 0.174 0.000 0.900 458 S HN 0.563 nan 8.310 nan 0.000 0.505 459 K N 3.250 123.613 120.400 -0.061 0.000 2.360 459 K HA -0.100 4.220 4.320 0.000 0.000 0.201 459 K C 1.974 178.497 176.600 -0.127 0.000 1.046 459 K CA 0.757 56.999 56.287 -0.074 0.000 0.940 459 K CB -0.275 32.189 32.500 -0.061 0.000 0.748 459 K HN 0.605 nan 8.250 nan 0.000 0.465 460 R N 0.538 120.917 120.500 -0.202 0.000 2.119 460 R HA -0.056 4.285 4.340 0.000 0.000 0.246 460 R C 1.748 177.855 176.300 -0.322 0.000 1.146 460 R CA 1.425 57.323 56.100 -0.336 0.000 0.962 460 R CB -0.075 29.828 30.300 -0.663 0.000 0.863 460 R HN 0.066 nan 8.270 nan 0.000 0.442 461 M N 0.336 119.767 119.600 -0.281 0.000 2.581 461 M HA 0.036 4.516 4.480 0.000 0.000 0.224 461 M C 1.139 177.375 176.300 -0.107 0.000 1.171 461 M CA 0.409 55.597 55.300 -0.186 0.000 0.993 461 M CB 0.454 32.979 32.600 -0.125 0.000 1.685 461 M HN 0.043 nan 8.290 nan 0.000 0.479 462 E N 1.913 122.059 120.200 -0.091 0.000 2.130 462 E HA -0.154 4.196 4.350 0.000 0.000 0.196 462 E C 1.906 178.486 176.600 -0.034 0.000 0.998 462 E CA 2.103 58.477 56.400 -0.044 0.000 0.806 462 E CB 0.022 29.706 29.700 -0.027 0.000 0.738 462 E HN 0.455 nan 8.360 nan 0.000 0.459 463 A N 0.279 123.072 122.820 -0.046 0.000 1.902 463 A HA -0.222 4.098 4.320 0.000 0.000 0.217 463 A C 2.195 179.760 177.584 -0.032 0.000 1.181 463 A CA 1.856 53.872 52.037 -0.035 0.000 0.623 463 A CB -0.905 18.072 19.000 -0.038 0.000 0.818 463 A HN 0.408 nan 8.150 nan 0.000 0.443 464 N N -0.859 117.814 118.700 -0.045 0.000 2.188 464 N HA -0.139 4.601 4.740 0.000 0.000 0.184 464 N C 1.815 177.298 175.510 -0.045 0.000 1.018 464 N CA 2.159 55.179 53.050 -0.049 0.000 0.858 464 N CB -0.265 38.176 38.487 -0.076 0.000 0.989 464 N HN 0.472 nan 8.380 nan 0.000 0.426 465 T N -1.437 113.091 114.554 -0.043 0.000 3.023 465 T HA -0.007 4.343 4.350 0.000 0.000 0.266 465 T C 1.650 176.343 174.700 -0.012 0.000 1.093 465 T CA 0.612 62.691 62.100 -0.035 0.000 1.129 465 T CB -0.200 68.640 68.868 -0.047 0.000 0.899 465 T HN 0.096 nan 8.240 nan 0.000 0.491 466 Q N 0.990 120.789 119.800 -0.001 0.000 2.124 466 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 466 Q C 2.347 178.346 176.000 -0.002 0.000 0.977 466 Q CA 1.261 57.068 55.803 0.008 0.000 0.850 466 Q CB -0.367 28.374 28.738 0.004 0.000 0.901 466 Q HN 0.501 nan 8.270 nan 0.000 0.429 467 K N 1.494 121.892 120.400 -0.004 0.000 2.002 467 K HA -0.201 4.119 4.320 0.000 0.000 0.209 467 K C 1.802 178.410 176.600 0.013 0.000 1.048 467 K CA 1.745 58.036 56.287 0.006 0.000 0.930 467 K CB -0.225 32.281 32.500 0.010 0.000 0.714 467 K HN 0.272 nan 8.250 nan 0.000 0.438 468 E N 0.289 120.494 120.200 0.009 0.000 2.085 468 E HA -0.184 4.166 4.350 0.000 0.000 0.194 468 E C 2.226 178.816 176.600 -0.017 0.000 0.994 468 E CA 1.433 57.848 56.400 0.025 0.000 0.801 468 E CB -0.147 29.558 29.700 0.009 0.000 0.743 468 E HN 0.398 nan 8.360 nan 0.000 0.453 469 I N 0.653 121.206 120.570 -0.028 0.000 2.202 469 I HA -0.244 3.926 4.170 0.000 0.000 0.242 469 I C 2.462 178.541 176.117 -0.063 0.000 1.091 469 I CA 1.489 62.760 61.300 -0.048 0.000 1.368 469 I CB -0.308 37.677 38.000 -0.024 0.000 1.058 469 I HN 0.173 nan 8.210 nan 0.000 0.410 470 T N 0.729 115.259 114.554 -0.040 0.000 2.708 470 T HA -0.172 4.179 4.350 0.000 0.000 0.266 470 T C 2.089 176.753 174.700 -0.061 0.000 1.037 470 T CA 1.414 63.490 62.100 -0.040 0.000 1.146 470 T CB -0.415 68.442 68.868 -0.020 0.000 0.865 470 T HN 0.467 nan 8.240 nan 0.000 0.435 471 A N 1.392 124.182 122.820 -0.050 0.000 1.873 471 A HA -0.094 4.226 4.320 0.000 0.000 0.218 471 A C 2.283 179.717 177.584 -0.251 0.000 1.193 471 A CA 1.558 53.559 52.037 -0.059 0.000 0.629 471 A CB -1.063 17.978 19.000 0.068 0.000 0.826 471 A HN 0.481 nan 8.150 nan 0.000 0.447 472 L N -1.076 119.922 121.223 -0.376 0.000 2.265 472 L HA -0.163 4.177 4.340 0.000 0.000 0.215 472 L C 2.400 179.108 176.870 -0.270 0.000 1.117 472 L CA 1.434 55.965 54.840 -0.514 0.000 0.782 472 L CB -0.176 41.637 42.059 -0.411 0.000 0.914 472 L HN 0.384 nan 8.230 nan 0.000 0.441 473 K N -0.650 119.651 120.400 -0.165 0.000 2.284 473 K HA 0.057 4.378 4.320 0.000 0.000 0.198 473 K C 2.007 178.568 176.600 -0.064 0.000 1.048 473 K CA 0.431 56.658 56.287 -0.099 0.000 0.987 473 K CB 0.136 32.592 32.500 -0.074 0.000 0.800 473 K HN 0.211 nan 8.250 nan 0.000 0.486 474 L N 0.640 121.823 121.223 -0.066 0.000 2.083 474 L HA -0.195 4.145 4.340 0.000 0.000 0.209 474 L C 1.992 178.845 176.870 -0.028 0.000 1.083 474 L CA 0.917 55.732 54.840 -0.041 0.000 0.752 474 L CB -0.280 41.756 42.059 -0.038 0.000 0.899 474 L HN 0.236 nan 8.230 nan 0.000 0.433 475 C N -0.679 118.591 119.300 -0.051 0.000 2.626 475 C HA 0.038 4.498 4.460 0.000 0.000 0.266 475 C C 1.301 176.379 174.990 0.145 0.000 1.317 475 C CA -0.837 58.204 59.018 0.040 0.000 1.716 475 C CB -1.310 26.412 27.740 -0.030 0.000 1.819 475 C HN 0.350 nan 8.230 nan 0.000 0.578 476 E N 0.426 120.655 120.200 0.049 0.000 2.502 476 E HA 0.298 4.648 4.350 0.000 0.000 0.261 476 E C 1.297 177.945 176.600 0.080 0.000 0.974 476 E CA 1.157 57.575 56.400 0.031 0.000 0.936 476 E CB 0.176 29.869 29.700 -0.012 0.000 0.926 476 E HN 0.543 nan 8.360 nan 0.000 0.459 477 G N 3.586 112.409 108.800 0.037 0.000 2.339 477 G HA2 -0.281 3.679 3.960 0.000 0.000 0.209 477 G HA3 -0.281 3.679 3.960 0.000 0.000 0.209 477 G C 0.028 174.902 174.900 -0.044 0.000 1.015 477 G CA 0.168 45.267 45.100 -0.002 0.000 0.635 477 G HN 0.798 nan 8.290 nan 0.000 0.499 478 H N 3.921 122.911 119.070 -0.132 0.000 2.929 478 H HA 0.395 4.951 4.556 0.000 0.000 0.317 478 H C -0.376 174.911 175.328 -0.068 0.000 1.031 478 H CA -0.316 55.629 56.048 -0.172 0.000 1.466 478 H CB 1.415 31.074 29.762 -0.172 0.000 1.482 478 H HN 0.109 nan 8.280 nan 0.000 0.561 479 P HA -0.138 nan 4.420 nan 0.000 0.221 479 P C -0.225 177.138 177.300 0.105 0.000 1.145 479 P CA 1.245 64.314 63.100 -0.051 0.000 0.795 479 P CB 0.338 31.950 31.700 -0.147 0.000 0.775 480 N N -0.845 118.076 118.700 0.369 0.000 2.238 480 N HA 0.235 4.975 4.740 0.000 0.000 0.222 480 N C 0.010 175.611 175.510 0.152 0.000 1.133 480 N CA -0.086 53.104 53.050 0.234 0.000 0.854 480 N CB 0.241 38.854 38.487 0.209 0.000 1.041 480 N HN 0.162 nan 8.380 nan 0.000 0.510 481 I N 0.529 121.208 120.570 0.181 0.000 2.436 481 I HA 0.210 4.380 4.170 0.000 0.000 0.289 481 I C -0.043 176.147 176.117 0.121 0.000 1.010 481 I CA -1.178 60.216 61.300 0.156 0.000 1.098 481 I CB 2.059 40.158 38.000 0.164 0.000 1.266 481 I HN -0.174 nan 8.210 nan 0.000 0.434 482 V N 6.195 126.197 119.914 0.146 0.000 2.720 482 V HA -0.059 4.061 4.120 0.000 0.000 0.307 482 V C 0.220 176.328 176.094 0.023 0.000 1.071 482 V CA 0.380 62.740 62.300 0.100 0.000 1.199 482 V CB 0.840 32.748 31.823 0.141 0.000 0.900 482 V HN 0.739 nan 8.190 nan 0.000 0.494 483 K N 6.329 126.718 120.400 -0.018 0.000 2.227 483 K HA 0.423 4.743 4.320 0.000 0.000 0.280 483 K C -0.970 175.506 176.600 -0.206 0.000 1.041 483 K CA -0.403 55.799 56.287 -0.141 0.000 0.905 483 K CB 1.236 33.612 32.500 -0.207 0.000 1.068 483 K HN 0.621 nan 8.250 nan 0.000 0.470 484 L N 5.507 126.613 121.223 -0.196 0.000 2.278 484 L HA 0.311 4.652 4.340 0.000 0.000 0.287 484 L C 0.103 176.852 176.870 -0.202 0.000 1.072 484 L CA 0.529 55.281 54.840 -0.146 0.000 0.819 484 L CB 0.333 42.324 42.059 -0.113 0.000 1.176 484 L HN 0.899 nan 8.230 nan 0.000 0.435 485 H N 2.391 121.453 119.070 -0.012 0.000 2.329 485 H HA 0.270 4.827 4.556 0.000 0.000 0.306 485 H C -0.136 175.133 175.328 -0.098 0.000 1.062 485 H CA 1.306 57.328 56.048 -0.044 0.000 1.364 485 H CB 0.440 30.162 29.762 -0.066 0.000 1.409 485 H HN 0.645 nan 8.280 nan 0.000 0.519 486 E N -0.104 120.093 120.200 -0.004 0.000 2.408 486 E HA 0.447 4.797 4.350 0.000 0.000 0.275 486 E C -1.445 175.040 176.600 -0.192 0.000 0.935 486 E CA -0.716 55.592 56.400 -0.154 0.000 0.775 486 E CB 3.424 33.003 29.700 -0.202 0.000 1.277 486 E HN -0.153 nan 8.360 nan 0.000 0.455 487 V N 1.823 121.527 119.914 -0.350 0.000 2.555 487 V HA 0.548 4.668 4.120 0.000 0.000 0.302 487 V C -1.054 174.739 176.094 -0.503 0.000 1.038 487 V CA -0.666 61.468 62.300 -0.276 0.000 0.887 487 V CB 0.827 32.558 31.823 -0.153 0.000 0.991 487 V HN 0.507 nan 8.190 nan 0.000 0.434 488 F N 1.794 121.728 119.950 -0.026 0.000 2.576 488 F HA 0.679 5.206 4.527 0.000 0.000 0.313 488 F C -0.117 175.681 175.800 -0.004 0.000 1.078 488 F CA -0.578 57.457 58.000 0.059 0.000 0.921 488 F CB 2.082 41.124 39.000 0.070 0.000 1.232 488 F HN 0.482 nan 8.300 nan 0.000 0.459 489 H N 0.117 119.431 119.070 0.407 0.000 2.667 489 H HA 0.497 5.053 4.556 0.000 0.000 0.353 489 H C -1.221 174.298 175.328 0.319 0.000 1.072 489 H CA -0.844 55.392 56.048 0.313 0.000 1.214 489 H CB 1.694 31.554 29.762 0.162 0.000 1.600 489 H HN 0.615 nan 8.280 nan 0.000 0.527 490 D N 0.049 120.709 120.400 0.435 0.000 2.714 490 D HA 0.119 4.759 4.640 0.000 0.000 0.278 490 D C 0.692 177.108 176.300 0.194 0.000 1.102 490 D CA -0.760 53.426 54.000 0.311 0.000 1.108 490 D CB 0.851 41.859 40.800 0.346 0.000 1.444 490 D HN 0.443 nan 8.370 nan 0.000 0.568 491 Q N -0.932 118.941 119.800 0.122 0.000 2.224 491 Q HA 0.026 4.366 4.340 0.000 0.000 0.203 491 Q C 1.604 177.590 176.000 -0.022 0.000 0.970 491 Q CA 0.886 56.719 55.803 0.050 0.000 0.865 491 Q CB 0.089 28.849 28.738 0.036 0.000 0.922 491 Q HN 0.430 nan 8.270 nan 0.000 0.445 492 L N -0.822 120.349 121.223 -0.087 0.000 2.200 492 L HA 0.051 4.391 4.340 0.000 0.000 0.200 492 L C 0.697 177.274 176.870 -0.489 0.000 1.072 492 L CA 0.913 55.540 54.840 -0.355 0.000 0.787 492 L CB 0.007 41.740 42.059 -0.543 0.000 0.957 492 L HN 0.257 nan 8.230 nan 0.000 0.459 493 H N -1.019 118.031 119.070 -0.033 0.000 2.797 493 H HA 0.391 4.947 4.556 0.000 0.000 0.372 493 H C -0.720 174.428 175.328 -0.300 0.000 1.168 493 H CA -0.505 55.376 56.048 -0.279 0.000 1.163 493 H CB 1.821 31.190 29.762 -0.654 0.000 1.778 493 H HN -0.170 nan 8.280 nan 0.000 0.551 494 T N 2.136 116.524 114.554 -0.276 0.000 2.859 494 T HA 0.463 4.813 4.350 0.000 0.000 0.281 494 T C -0.375 174.008 174.700 -0.528 0.000 1.005 494 T CA -0.513 61.392 62.100 -0.325 0.000 1.025 494 T CB 0.320 69.042 68.868 -0.242 0.000 0.977 494 T HN 0.212 nan 8.240 nan 0.000 0.458 495 F N 2.499 122.309 119.950 -0.234 0.000 2.449 495 F HA 0.527 5.055 4.527 0.000 0.000 0.342 495 F C -0.593 175.115 175.800 -0.154 0.000 1.127 495 F CA -1.113 56.730 58.000 -0.262 0.000 0.975 495 F CB 1.142 39.905 39.000 -0.396 0.000 1.146 495 F HN 0.165 nan 8.300 nan 0.000 0.444 496 L N 4.701 125.915 121.223 -0.015 0.000 2.276 496 L HA 0.466 4.806 4.340 0.000 0.000 0.286 496 L C -0.423 176.462 176.870 0.026 0.000 1.024 496 L CA -0.579 54.257 54.840 -0.006 0.000 0.826 496 L CB 1.469 43.508 42.059 -0.034 0.000 1.211 496 L HN 0.321 nan 8.230 nan 0.000 0.422 497 V N 5.181 125.120 119.914 0.042 0.000 2.334 497 V HA 0.414 4.534 4.120 0.000 0.000 0.267 497 V C 0.409 176.580 176.094 0.128 0.000 1.040 497 V CA -0.425 61.894 62.300 0.032 0.000 0.866 497 V CB 0.826 32.563 31.823 -0.144 0.000 1.019 497 V HN 0.608 nan 8.190 nan 0.000 0.468 498 M N 3.475 123.197 119.600 0.204 0.000 2.573 498 M HA 0.465 4.945 4.480 0.000 0.000 0.309 498 M C 0.356 176.950 176.300 0.490 0.000 1.202 498 M CA -0.765 54.694 55.300 0.266 0.000 0.975 498 M CB 1.169 33.870 32.600 0.168 0.000 1.600 498 M HN 0.788 nan 8.290 nan 0.000 0.479 499 E N 1.049 121.533 120.200 0.474 0.000 2.392 499 E HA 0.231 4.581 4.350 0.000 0.000 0.264 499 E C -0.982 175.760 176.600 0.236 0.000 1.024 499 E CA -0.339 56.325 56.400 0.441 0.000 0.903 499 E CB 0.888 30.810 29.700 0.369 0.000 0.963 499 E HN 0.585 nan 8.360 nan 0.000 0.432 500 L N 4.510 125.808 121.223 0.126 0.000 2.361 500 L HA 0.150 4.491 4.340 0.000 0.000 0.278 500 L C -0.534 176.376 176.870 0.066 0.000 1.113 500 L CA -0.347 54.539 54.840 0.078 0.000 0.849 500 L CB 0.244 42.307 42.059 0.007 0.000 1.155 500 L HN 0.601 nan 8.230 nan 0.000 0.452 501 L N 5.626 126.896 121.223 0.078 0.000 2.272 501 L HA 0.314 4.654 4.340 0.000 0.000 0.284 501 L C 0.666 177.580 176.870 0.072 0.000 1.045 501 L CA -0.050 54.836 54.840 0.077 0.000 0.842 501 L CB 0.692 42.797 42.059 0.078 0.000 1.224 501 L HN 0.643 nan 8.230 nan 0.000 0.430 502 N N 1.774 120.514 118.700 0.068 0.000 2.230 502 N HA 0.045 4.786 4.740 0.000 0.000 0.202 502 N C 1.662 177.215 175.510 0.072 0.000 1.119 502 N CA 0.023 53.107 53.050 0.058 0.000 0.851 502 N CB 0.712 39.222 38.487 0.037 0.000 0.990 502 N HN 0.825 nan 8.380 nan 0.000 0.497 503 G N 0.340 109.208 108.800 0.114 0.000 2.572 503 G HA2 0.287 4.247 3.960 0.000 0.000 0.216 503 G HA3 0.287 4.247 3.960 0.000 0.000 0.216 503 G C 0.704 175.695 174.900 0.151 0.000 1.133 503 G CA 0.486 45.673 45.100 0.145 0.000 0.791 503 G HN 0.397 nan 8.290 nan 0.000 0.538 504 G N -0.623 108.262 108.800 0.142 0.000 2.707 504 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 504 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 504 G C -0.488 174.518 174.900 0.177 0.000 1.315 504 G CA -0.466 44.708 45.100 0.123 0.000 0.832 504 G HN 0.407 nan 8.290 nan 0.000 0.573 505 E N -0.724 119.542 120.200 0.111 0.000 2.392 505 E HA 0.326 4.676 4.350 0.000 0.000 0.259 505 E C 1.672 178.376 176.600 0.173 0.000 1.108 505 E CA -0.184 56.263 56.400 0.077 0.000 0.916 505 E CB 0.972 30.680 29.700 0.013 0.000 0.989 505 E HN 0.648 nan 8.360 nan 0.000 0.432 506 L N 2.497 123.759 121.223 0.064 0.000 1.971 506 L HA -0.230 4.110 4.340 0.000 0.000 0.215 506 L C 1.643 178.677 176.870 0.273 0.000 1.072 506 L CA 1.933 56.881 54.840 0.179 0.000 0.758 506 L CB -0.399 41.563 42.059 -0.161 0.000 0.889 506 L HN 0.590 nan 8.230 nan 0.000 0.433 507 F N 0.289 120.265 119.950 0.044 0.000 2.293 507 F HA -0.084 4.443 4.527 0.000 0.000 0.300 507 F C 2.550 178.331 175.800 -0.032 0.000 1.086 507 F CA 0.817 58.807 58.000 -0.017 0.000 1.375 507 F CB -1.024 37.972 39.000 -0.005 0.000 1.045 507 F HN 0.248 nan 8.300 nan 0.000 0.516 508 E N -0.074 120.232 120.200 0.177 0.000 2.077 508 E HA -0.179 4.171 4.350 0.000 0.000 0.193 508 E C 2.450 179.071 176.600 0.036 0.000 0.989 508 E CA 0.559 57.007 56.400 0.080 0.000 0.800 508 E CB -0.311 29.425 29.700 0.060 0.000 0.746 508 E HN 0.252 nan 8.360 nan 0.000 0.452 509 R N 0.720 121.250 120.500 0.050 0.000 2.083 509 R HA -0.074 4.267 4.340 0.000 0.000 0.237 509 R C 2.451 178.689 176.300 -0.103 0.000 1.137 509 R CA 0.861 56.929 56.100 -0.054 0.000 0.951 509 R CB -0.571 29.645 30.300 -0.140 0.000 0.851 509 R HN 0.266 nan 8.270 nan 0.000 0.434 510 I N 0.326 120.833 120.570 -0.105 0.000 2.394 510 I HA -0.250 3.920 4.170 0.000 0.000 0.251 510 I C 2.373 178.362 176.117 -0.213 0.000 1.136 510 I CA 1.040 62.158 61.300 -0.303 0.000 1.425 510 I CB -0.315 37.396 38.000 -0.482 0.000 1.079 510 I HN 0.092 nan 8.210 nan 0.000 0.425 511 K N 1.425 121.754 120.400 -0.119 0.000 2.152 511 K HA -0.161 4.159 4.320 0.000 0.000 0.206 511 K C 2.040 178.599 176.600 -0.068 0.000 1.048 511 K CA 1.300 57.535 56.287 -0.087 0.000 0.933 511 K CB 0.098 32.571 32.500 -0.045 0.000 0.721 511 K HN 0.207 nan 8.250 nan 0.000 0.447 512 K N 0.807 121.168 120.400 -0.066 0.000 2.228 512 K HA -0.049 4.271 4.320 0.000 0.000 0.202 512 K C -0.010 176.565 176.600 -0.042 0.000 1.051 512 K CA 0.617 56.874 56.287 -0.050 0.000 0.960 512 K CB 0.171 32.639 32.500 -0.053 0.000 0.743 512 K HN 0.203 nan 8.250 nan 0.000 0.458 513 K N 1.129 121.499 120.400 -0.050 0.000 2.205 513 K HA 0.143 4.464 4.320 0.000 0.000 0.279 513 K C 0.327 176.937 176.600 0.016 0.000 1.027 513 K CA -0.286 55.996 56.287 -0.007 0.000 0.932 513 K CB 1.775 34.287 32.500 0.020 0.000 1.032 513 K HN -0.238 nan 8.250 nan 0.000 0.466 514 K N 0.948 121.375 120.400 0.044 0.000 2.097 514 K HA -0.148 4.172 4.320 0.000 0.000 0.205 514 K C -0.080 176.587 176.600 0.112 0.000 1.050 514 K CA 1.239 57.560 56.287 0.058 0.000 0.938 514 K CB 0.024 32.556 32.500 0.053 0.000 0.718 514 K HN 0.722 nan 8.250 nan 0.000 0.442 515 H N -1.125 117.973 119.070 0.047 0.000 2.539 515 H HA 0.315 4.871 4.556 0.000 0.000 0.332 515 H C -1.936 173.490 175.328 0.163 0.000 1.031 515 H CA -0.883 55.207 56.048 0.070 0.000 1.206 515 H CB 0.664 30.444 29.762 0.030 0.000 1.446 515 H HN -0.098 nan 8.280 nan 0.000 0.496 516 F N 4.804 124.408 119.950 -0.576 0.000 2.557 516 F HA 0.502 5.029 4.527 0.000 0.000 0.316 516 F C -1.041 174.487 175.800 -0.454 0.000 1.141 516 F CA -0.385 57.374 58.000 -0.402 0.000 0.922 516 F CB 1.577 40.471 39.000 -0.177 0.000 1.194 516 F HN 0.649 nan 8.300 nan 0.000 0.443 517 S N 3.268 118.450 115.700 -0.863 0.000 2.709 517 S HA 0.443 4.913 4.470 0.000 0.000 0.302 517 S C 0.535 174.817 174.600 -0.529 0.000 1.127 517 S CA -0.787 57.082 58.200 -0.551 0.000 0.905 517 S CB 1.809 64.861 63.200 -0.246 0.000 1.151 517 S HN 0.690 nan 8.310 nan 0.000 0.510 518 E N 0.585 120.656 120.200 -0.215 0.000 2.209 518 E HA -0.148 4.202 4.350 0.000 0.000 0.196 518 E C 1.951 178.441 176.600 -0.183 0.000 0.993 518 E CA 1.719 58.105 56.400 -0.024 0.000 0.819 518 E CB -0.390 29.426 29.700 0.193 0.000 0.745 518 E HN 0.875 nan 8.360 nan 0.000 0.477 519 T N -1.358 113.071 114.554 -0.210 0.000 2.942 519 T HA -0.085 4.265 4.350 0.000 0.000 0.265 519 T C 1.651 176.244 174.700 -0.179 0.000 1.062 519 T CA 0.911 62.884 62.100 -0.212 0.000 1.139 519 T CB -0.006 68.779 68.868 -0.140 0.000 0.883 519 T HN 0.116 nan 8.240 nan 0.000 0.468 520 E N 1.319 121.380 120.200 -0.231 0.000 2.076 520 E HA 0.176 4.526 4.350 0.000 0.000 0.190 520 E C 2.660 179.245 176.600 -0.025 0.000 0.979 520 E CA 0.834 57.150 56.400 -0.139 0.000 0.807 520 E CB -0.328 29.259 29.700 -0.188 0.000 0.761 520 E HN 0.649 nan 8.360 nan 0.000 0.454 521 A N 0.947 123.633 122.820 -0.224 0.000 1.972 521 A HA -0.206 4.115 4.320 0.000 0.000 0.219 521 A C 2.250 179.955 177.584 0.202 0.000 1.169 521 A CA 1.782 53.903 52.037 0.140 0.000 0.635 521 A CB -0.523 18.578 19.000 0.169 0.000 0.810 521 A HN 0.205 nan 8.150 nan 0.000 0.446 522 S N -2.175 113.467 115.700 -0.097 0.000 2.387 522 S HA -0.147 4.323 4.470 0.000 0.000 0.226 522 S C 1.851 176.405 174.600 -0.076 0.000 1.026 522 S CA 1.282 59.265 58.200 -0.362 0.000 0.972 522 S CB -0.517 62.093 63.200 -0.983 0.000 0.814 522 S HN 0.664 nan 8.310 nan 0.000 0.477 523 Y N 1.651 121.883 120.300 -0.114 0.000 2.181 523 Y HA -0.079 4.471 4.550 0.000 0.000 0.288 523 Y C 1.845 177.772 175.900 0.045 0.000 1.146 523 Y CA 1.863 59.943 58.100 -0.032 0.000 1.164 523 Y CB -0.322 38.130 38.460 -0.013 0.000 0.982 523 Y HN 0.286 nan 8.280 nan 0.000 0.515 524 I N -0.739 119.977 120.570 0.243 0.000 2.202 524 I HA -0.315 3.855 4.170 0.000 0.000 0.242 524 I C 2.416 178.585 176.117 0.087 0.000 1.091 524 I CA 1.548 62.960 61.300 0.186 0.000 1.368 524 I CB -0.352 37.843 38.000 0.325 0.000 1.058 524 I HN 0.304 nan 8.210 nan 0.000 0.410 525 M N 0.621 120.308 119.600 0.145 0.000 2.202 525 M HA -0.232 4.249 4.480 0.000 0.000 0.262 525 M C 2.219 178.557 176.300 0.062 0.000 1.063 525 M CA 1.736 57.121 55.300 0.141 0.000 1.097 525 M CB -0.564 32.209 32.600 0.289 0.000 1.382 525 M HN 0.016 nan 8.290 nan 0.000 0.413 526 R N -0.405 120.097 120.500 0.004 0.000 2.090 526 R HA -0.080 4.261 4.340 0.000 0.000 0.228 526 R C 1.951 178.213 176.300 -0.064 0.000 1.110 526 R CA 1.276 57.352 56.100 -0.040 0.000 0.973 526 R CB -0.040 30.203 30.300 -0.095 0.000 0.869 526 R HN 0.362 nan 8.270 nan 0.000 0.440 527 K N 0.362 120.698 120.400 -0.107 0.000 2.097 527 K HA -0.112 4.208 4.320 0.000 0.000 0.205 527 K C 2.093 178.685 176.600 -0.014 0.000 1.050 527 K CA 1.305 57.554 56.287 -0.064 0.000 0.938 527 K CB -0.110 32.328 32.500 -0.105 0.000 0.718 527 K HN 0.224 nan 8.250 nan 0.000 0.442 528 L N 0.661 121.860 121.223 -0.039 0.000 2.005 528 L HA -0.176 4.164 4.340 0.000 0.000 0.207 528 L C 2.453 179.281 176.870 -0.070 0.000 1.072 528 L CA 0.921 55.722 54.840 -0.065 0.000 0.744 528 L CB -0.735 41.288 42.059 -0.060 0.000 0.895 528 L HN -0.058 nan 8.230 nan 0.000 0.433 529 V N -0.506 119.386 119.914 -0.036 0.000 2.324 529 V HA -0.351 3.769 4.120 0.000 0.000 0.250 529 V C 2.789 178.858 176.094 -0.043 0.000 1.060 529 V CA 2.173 64.451 62.300 -0.036 0.000 1.042 529 V CB -0.590 31.231 31.823 -0.003 0.000 0.650 529 V HN 0.506 nan 8.190 nan 0.000 0.450 530 S N -0.304 115.394 115.700 -0.004 0.000 2.348 530 S HA -0.211 4.259 4.470 0.000 0.000 0.221 530 S C 2.183 176.783 174.600 -0.000 0.000 1.033 530 S CA 1.741 59.983 58.200 0.070 0.000 1.010 530 S CB -0.427 62.860 63.200 0.145 0.000 0.891 530 S HN 0.634 nan 8.310 nan 0.000 0.442 531 A N 0.913 123.606 122.820 -0.211 0.000 1.873 531 A HA -0.090 4.230 4.320 0.000 0.000 0.218 531 A C 2.388 179.782 177.584 -0.315 0.000 1.193 531 A CA 2.225 53.892 52.037 -0.617 0.000 0.629 531 A CB -1.272 17.505 19.000 -0.372 0.000 0.826 531 A HN 0.499 nan 8.150 nan 0.000 0.447 532 V N -0.407 119.364 119.914 -0.237 0.000 2.358 532 V HA -0.199 3.921 4.120 0.000 0.000 0.246 532 V C 2.809 178.669 176.094 -0.389 0.000 1.047 532 V CA 2.228 64.331 62.300 -0.328 0.000 1.035 532 V CB -0.857 30.774 31.823 -0.319 0.000 0.658 532 V HN 0.716 nan 8.190 nan 0.000 0.452 533 S N -0.343 115.242 115.700 -0.191 0.000 2.365 533 S HA -0.349 4.121 4.470 0.000 0.000 0.225 533 S C 2.120 176.731 174.600 0.019 0.000 1.039 533 S CA 2.428 60.587 58.200 -0.067 0.000 1.033 533 S CB -0.468 62.730 63.200 -0.002 0.000 0.887 533 S HN 0.817 nan 8.310 nan 0.000 0.447 534 H N 0.965 120.002 119.070 -0.055 0.000 2.319 534 H HA 0.006 4.563 4.556 0.000 0.000 0.299 534 H C 2.122 177.464 175.328 0.024 0.000 1.092 534 H CA 2.447 58.503 56.048 0.014 0.000 1.302 534 H CB -0.499 29.300 29.762 0.061 0.000 1.373 534 H HN 0.431 nan 8.280 nan 0.000 0.497 535 M N -0.707 118.826 119.600 -0.111 0.000 2.073 535 M HA -0.249 4.231 4.480 0.000 0.000 0.258 535 M C 2.223 178.570 176.300 0.078 0.000 1.070 535 M CA 2.265 57.534 55.300 -0.051 0.000 1.103 535 M CB -0.592 32.035 32.600 0.044 0.000 1.321 535 M HN 0.538 nan 8.290 nan 0.000 0.405 536 H N -1.180 117.899 119.070 0.015 0.000 2.423 536 H HA -0.144 4.412 4.556 0.000 0.000 0.297 536 H C 1.743 177.102 175.328 0.052 0.000 1.075 536 H CA 0.903 56.985 56.048 0.057 0.000 1.342 536 H CB -0.058 29.730 29.762 0.044 0.000 1.395 536 H HN 0.385 nan 8.280 nan 0.000 0.530 537 D N 0.766 121.241 120.400 0.124 0.000 2.178 537 D HA -0.122 4.518 4.640 0.000 0.000 0.201 537 D C 1.874 178.184 176.300 0.017 0.000 0.980 537 D CA 1.083 55.124 54.000 0.067 0.000 0.842 537 D CB 0.161 40.999 40.800 0.063 0.000 0.948 537 D HN 0.305 nan 8.370 nan 0.000 0.472 538 V N -3.855 116.028 119.914 -0.053 0.000 3.542 538 V HA 0.536 4.656 4.120 0.000 0.000 0.296 538 V C 1.195 177.297 176.094 0.013 0.000 1.364 538 V CA 0.326 62.592 62.300 -0.056 0.000 1.118 538 V CB -0.098 31.628 31.823 -0.161 0.000 0.972 538 V HN 0.222 nan 8.190 nan 0.000 0.430 539 G N -0.011 108.846 108.800 0.095 0.000 2.164 539 G HA2 -0.143 3.817 3.960 0.000 0.000 0.212 539 G HA3 -0.143 3.817 3.960 0.000 0.000 0.212 539 G C -0.247 174.811 174.900 0.263 0.000 1.031 539 G CA -0.039 45.147 45.100 0.144 0.000 0.730 539 G HN 0.940 nan 8.290 nan 0.000 0.501 540 V N 0.611 120.707 119.914 0.304 0.000 2.531 540 V HA 0.724 4.844 4.120 0.000 0.000 0.301 540 V C 0.581 176.891 176.094 0.360 0.000 1.034 540 V CA -0.447 62.050 62.300 0.329 0.000 0.865 540 V CB 1.918 33.890 31.823 0.248 0.000 0.995 540 V HN 1.082 nan 8.190 nan 0.000 0.424 541 V N 1.348 121.404 119.914 0.236 0.000 2.547 541 V HA 0.530 4.650 4.120 0.000 0.000 0.299 541 V C 0.901 177.108 176.094 0.189 0.000 1.040 541 V CA -0.269 62.114 62.300 0.137 0.000 0.913 541 V CB 1.510 33.189 31.823 -0.241 0.000 0.992 541 V HN 0.903 nan 8.190 nan 0.000 0.449 542 H N 4.051 123.176 119.070 0.092 0.000 2.344 542 H HA 0.170 4.726 4.556 0.000 0.000 0.307 542 H C 1.405 176.746 175.328 0.022 0.000 1.057 542 H CA 1.747 57.781 56.048 -0.024 0.000 1.373 542 H CB 0.387 30.047 29.762 -0.170 0.000 1.421 542 H HN 0.866 nan 8.280 nan 0.000 0.532 543 R N -0.313 120.352 120.500 0.274 0.000 3.963 543 R HA -0.176 4.164 4.340 0.000 0.000 0.394 543 R C -0.675 175.755 176.300 0.216 0.000 1.131 543 R CA 1.088 57.313 56.100 0.208 0.000 1.059 543 R CB -1.545 28.836 30.300 0.135 0.000 1.614 543 R HN 0.345 nan 8.270 nan 0.000 0.546 544 D N -0.196 120.456 120.400 0.421 0.000 3.118 544 D HA 0.176 4.816 4.640 0.000 0.000 0.352 544 D C -0.641 175.717 176.300 0.098 0.000 1.498 544 D CA -0.229 53.899 54.000 0.214 0.000 0.759 544 D CB 0.405 41.281 40.800 0.126 0.000 1.251 544 D HN 0.137 nan 8.370 nan 0.000 0.504 545 L N 1.457 122.667 121.223 -0.022 0.000 2.376 545 L HA 0.243 4.583 4.340 0.000 0.000 0.250 545 L C 0.673 177.418 176.870 -0.208 0.000 1.335 545 L CA 0.308 54.996 54.840 -0.253 0.000 1.214 545 L CB -0.324 41.615 42.059 -0.200 0.000 1.395 545 L HN -0.183 nan 8.230 nan 0.000 0.424 546 K N 1.619 121.783 120.400 -0.394 0.000 2.095 546 K HA 0.324 4.644 4.320 0.000 0.000 0.252 546 K C -1.518 174.849 176.600 -0.388 0.000 0.977 546 K CA -1.792 54.116 56.287 -0.632 0.000 0.900 546 K CB 1.164 33.237 32.500 -0.712 0.000 1.060 546 K HN -0.120 nan 8.250 nan 0.000 0.449 547 P HA -0.248 nan 4.420 nan 0.000 0.216 547 P C 0.766 177.864 177.300 -0.337 0.000 1.150 547 P CA 1.335 64.141 63.100 -0.490 0.000 0.837 547 P CB 0.099 31.363 31.700 -0.727 0.000 0.786 548 E N -0.161 119.918 120.200 -0.201 0.000 2.338 548 E HA -0.162 4.188 4.350 0.000 0.000 0.197 548 E C 0.900 177.437 176.600 -0.105 0.000 1.007 548 E CA 0.978 57.317 56.400 -0.102 0.000 0.849 548 E CB -1.074 28.628 29.700 0.002 0.000 0.774 548 E HN 0.363 nan 8.360 nan 0.000 0.506 549 N N 0.437 119.048 118.700 -0.148 0.000 2.313 549 N HA 0.185 4.925 4.740 0.000 0.000 0.207 549 N C -0.867 174.549 175.510 -0.157 0.000 1.141 549 N CA -0.213 52.767 53.050 -0.116 0.000 0.830 549 N CB 0.340 38.765 38.487 -0.105 0.000 1.008 549 N HN 0.105 nan 8.380 nan 0.000 0.481 550 L N 1.639 122.746 121.223 -0.194 0.000 2.342 550 L HA 0.479 4.820 4.340 0.000 0.000 0.276 550 L C -1.224 175.509 176.870 -0.228 0.000 0.997 550 L CA -0.714 53.986 54.840 -0.234 0.000 0.838 550 L CB 1.249 43.129 42.059 -0.298 0.000 1.224 550 L HN -0.112 nan 8.230 nan 0.000 0.416 551 L N 2.994 124.095 121.223 -0.203 0.000 2.362 551 L HA 0.576 4.916 4.340 0.000 0.000 0.271 551 L C -0.383 176.372 176.870 -0.192 0.000 1.002 551 L CA -0.166 54.601 54.840 -0.122 0.000 0.818 551 L CB 1.801 43.850 42.059 -0.016 0.000 1.298 551 L HN 0.184 nan 8.230 nan 0.000 0.420 552 F N 0.032 119.994 119.950 0.019 0.000 2.375 552 F HA 0.448 4.975 4.527 0.000 0.000 0.333 552 F C 0.903 176.724 175.800 0.036 0.000 1.104 552 F CA -0.472 57.548 58.000 0.034 0.000 1.149 552 F CB 1.280 40.301 39.000 0.035 0.000 1.190 552 F HN 0.458 nan 8.300 nan 0.000 0.533 553 T N 0.332 115.026 114.554 0.233 0.000 2.727 553 T HA 0.220 4.571 4.350 0.000 0.000 0.298 553 T C -0.116 174.671 174.700 0.145 0.000 0.942 553 T CA -1.148 61.042 62.100 0.151 0.000 0.997 553 T CB 0.045 68.981 68.868 0.114 0.000 0.917 553 T HN 0.586 nan 8.240 nan 0.000 0.487 560 E N 1.854 122.206 120.200 0.254 0.000 2.338 560 E HA 0.343 4.693 4.350 0.000 0.000 0.272 560 E C -0.034 176.665 176.600 0.166 0.000 1.029 560 E CA -0.264 56.255 56.400 0.198 0.000 0.872 560 E CB 2.682 32.450 29.700 0.114 0.000 1.015 560 E HN 0.447 nan 8.360 nan 0.000 0.417 561 I N 2.171 122.737 120.570 -0.007 0.000 2.612 561 I HA 0.166 4.336 4.170 0.000 0.000 0.295 561 I C -0.166 175.844 176.117 -0.178 0.000 1.011 561 I CA -0.218 60.851 61.300 -0.385 0.000 1.326 561 I CB 0.530 38.186 38.000 -0.573 0.000 1.427 561 I HN 0.201 nan 8.210 nan 0.000 0.537 562 K N 7.077 127.359 120.400 -0.197 0.000 2.502 562 K HA 0.504 4.824 4.320 0.000 0.000 0.257 562 K C -1.448 175.105 176.600 -0.079 0.000 0.938 562 K CA -0.735 55.510 56.287 -0.070 0.000 0.819 562 K CB 2.511 35.012 32.500 0.001 0.000 1.333 562 K HN 0.489 nan 8.250 nan 0.000 0.434 563 I N 4.358 124.917 120.570 -0.019 0.000 2.353 563 I HA 0.373 4.543 4.170 0.000 0.000 0.293 563 I C 0.418 176.606 176.117 0.117 0.000 0.992 563 I CA -0.724 60.558 61.300 -0.031 0.000 1.268 563 I CB 0.804 38.755 38.000 -0.082 0.000 1.387 563 I HN 0.504 nan 8.210 nan 0.000 0.478 564 I N 1.447 122.066 120.570 0.081 0.000 3.170 564 I HA 0.663 4.834 4.170 0.000 0.000 0.312 564 I C -0.788 175.435 176.117 0.176 0.000 1.085 564 I CA -0.801 60.612 61.300 0.187 0.000 0.999 564 I CB 1.841 39.911 38.000 0.117 0.000 1.233 564 I HN 0.534 nan 8.210 nan 0.000 0.467 565 D N 1.341 121.877 120.400 0.227 0.000 4.161 565 D HA -0.209 4.431 4.640 0.000 0.000 0.246 565 D C -0.845 175.415 176.300 -0.067 0.000 1.064 565 D CA 0.580 54.660 54.000 0.133 0.000 1.187 565 D CB -0.821 40.042 40.800 0.105 0.000 0.871 565 D HN 0.556 nan 8.370 nan 0.000 0.413 566 F N 1.050 120.958 119.950 -0.070 0.000 2.660 566 F HA 0.371 4.898 4.527 0.000 0.000 0.297 566 F C 2.264 177.971 175.800 -0.156 0.000 1.132 566 F CA 0.215 58.112 58.000 -0.171 0.000 1.372 566 F CB 0.333 39.284 39.000 -0.082 0.000 1.003 566 F HN 0.399 nan 8.300 nan 0.000 0.524 567 G N 0.070 108.831 108.800 -0.066 0.000 2.469 567 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 567 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 567 G C 1.246 175.926 174.900 -0.367 0.000 1.136 567 G CA 0.869 45.821 45.100 -0.246 0.000 0.759 567 G HN 0.372 nan 8.290 nan 0.000 0.562 568 F N 1.585 121.477 119.950 -0.097 0.000 2.693 568 F HA 0.586 5.113 4.527 0.000 0.000 0.303 568 F C 1.725 177.488 175.800 -0.062 0.000 1.097 568 F CA -0.779 57.184 58.000 -0.062 0.000 1.330 568 F CB 0.041 39.014 39.000 -0.046 0.000 1.067 568 F HN 0.175 nan 8.300 nan 0.000 0.565 569 A N 1.058 123.905 122.820 0.044 0.000 2.492 569 A HA 0.406 4.726 4.320 0.000 0.000 0.236 569 A C 0.485 178.145 177.584 0.126 0.000 1.078 569 A CA 0.039 52.125 52.037 0.082 0.000 0.773 569 A CB 0.321 19.424 19.000 0.173 0.000 1.023 569 A HN 0.160 nan 8.150 nan 0.000 0.504 570 R N 0.027 120.627 120.500 0.166 0.000 2.750 570 R HA 0.617 4.957 4.340 0.000 0.000 0.281 570 R C -1.082 175.401 176.300 0.305 0.000 0.972 570 R CA -0.665 55.562 56.100 0.211 0.000 0.912 570 R CB 1.277 31.716 30.300 0.232 0.000 1.187 570 R HN 0.700 nan 8.270 nan 0.000 0.464 571 L N 1.466 122.818 121.223 0.215 0.000 2.334 571 L HA 0.493 4.833 4.340 0.000 0.000 0.275 571 L C 0.692 177.491 176.870 -0.119 0.000 1.036 571 L CA -0.842 54.073 54.840 0.126 0.000 0.807 571 L CB 1.305 43.388 42.059 0.040 0.000 1.231 571 L HN 0.295 nan 8.230 nan 0.000 0.438 572 K N 3.251 123.400 120.400 -0.417 0.000 2.349 572 K HA 0.284 4.604 4.320 0.000 0.000 0.288 572 K C -2.316 174.038 176.600 -0.410 0.000 1.058 572 K CA -1.383 54.347 56.287 -0.929 0.000 0.953 572 K CB 0.844 32.845 32.500 -0.832 0.000 0.997 572 K HN 0.236 nan 8.250 nan 0.000 0.477 573 P HA 0.104 nan 4.420 nan 0.000 0.267 573 P C -2.071 175.143 177.300 -0.144 0.000 1.209 573 P CA -0.830 62.164 63.100 -0.176 0.000 0.763 573 P CB -0.069 31.551 31.700 -0.133 0.000 0.816 598 G N 2.089 110.932 108.800 0.072 0.000 2.143 598 G HA2 -0.325 3.635 3.960 0.000 0.000 0.248 598 G HA3 -0.325 3.635 3.960 0.000 0.000 0.248 598 G C -0.102 174.845 174.900 0.077 0.000 0.991 598 G CA 0.378 45.508 45.100 0.050 0.000 0.689 598 G HN 0.639 nan 8.290 nan 0.000 0.522 599 Y N 1.889 122.187 120.300 -0.004 0.000 2.730 599 Y HA 0.441 4.992 4.550 0.000 0.000 0.357 599 Y C 0.013 175.901 175.900 -0.021 0.000 1.167 599 Y CA 0.025 58.121 58.100 -0.006 0.000 1.579 599 Y CB 0.429 38.882 38.460 -0.012 0.000 1.262 599 Y HN 0.111 nan 8.280 nan 0.000 0.510 600 D N 5.169 125.396 120.400 -0.288 0.000 2.440 600 D HA 0.129 4.770 4.640 0.000 0.000 0.252 600 D C 0.362 176.489 176.300 -0.289 0.000 1.180 600 D CA -0.271 53.608 54.000 -0.201 0.000 0.894 600 D CB 0.885 41.643 40.800 -0.070 0.000 1.111 600 D HN 0.700 nan 8.370 nan 0.000 0.544 601 E N 0.704 120.668 120.200 -0.393 0.000 2.268 601 E HA -0.134 4.217 4.350 0.000 0.000 0.195 601 E C 1.677 178.214 176.600 -0.106 0.000 0.995 601 E CA 0.686 56.797 56.400 -0.481 0.000 0.836 601 E CB 0.253 29.606 29.700 -0.578 0.000 0.763 601 E HN 0.428 nan 8.360 nan 0.000 0.491 602 S N 0.197 115.889 115.700 -0.015 0.000 2.453 602 S HA -0.121 4.349 4.470 0.000 0.000 0.231 602 S C 2.169 176.877 174.600 0.180 0.000 1.005 602 S CA 0.571 58.832 58.200 0.101 0.000 0.949 602 S CB -0.445 62.825 63.200 0.115 0.000 0.774 602 S HN 0.288 nan 8.310 nan 0.000 0.510 603 C N 2.229 121.633 119.300 0.174 0.000 2.413 603 C HA -0.076 4.385 4.460 0.000 0.000 0.277 603 C C 2.607 177.706 174.990 0.182 0.000 1.228 603 C CA 1.046 60.215 59.018 0.253 0.000 1.731 603 C CB -1.268 26.611 27.740 0.232 0.000 2.042 603 C HN 0.604 nan 8.230 nan 0.000 0.468 604 D N 0.625 121.131 120.400 0.177 0.000 2.144 604 D HA -0.089 4.551 4.640 0.000 0.000 0.199 604 D C 2.069 178.432 176.300 0.106 0.000 0.984 604 D CA 1.014 55.107 54.000 0.154 0.000 0.834 604 D CB -0.479 40.450 40.800 0.215 0.000 0.955 604 D HN 0.463 nan 8.370 nan 0.000 0.465 605 L N -0.668 120.639 121.223 0.140 0.000 2.046 605 L HA -0.150 4.190 4.340 0.000 0.000 0.208 605 L C 2.414 179.312 176.870 0.047 0.000 1.077 605 L CA 0.978 55.873 54.840 0.092 0.000 0.747 605 L CB -0.292 41.839 42.059 0.120 0.000 0.896 605 L HN 0.157 nan 8.230 nan 0.000 0.432 606 W N 0.502 121.711 121.300 -0.152 0.000 2.358 606 W HA -0.204 4.456 4.660 0.000 0.000 0.303 606 W C 2.730 179.033 176.519 -0.360 0.000 1.208 606 W CA 1.832 58.987 57.345 -0.316 0.000 1.274 606 W CB -0.105 28.999 29.460 -0.594 0.000 1.138 606 W HN -0.006 nan 8.180 nan 0.000 0.515 607 S N 0.872 116.509 115.700 -0.104 0.000 2.370 607 S HA -0.231 4.239 4.470 0.000 0.000 0.226 607 S C 1.870 176.393 174.600 -0.128 0.000 1.033 607 S CA 1.628 59.763 58.200 -0.109 0.000 1.011 607 S CB -0.803 62.512 63.200 0.191 0.000 0.852 607 S HN 0.285 nan 8.310 nan 0.000 0.457 608 L N 1.126 122.290 121.223 -0.100 0.000 2.079 608 L HA -0.109 4.231 4.340 0.000 0.000 0.210 608 L C 2.758 179.554 176.870 -0.124 0.000 1.081 608 L CA 1.200 55.994 54.840 -0.077 0.000 0.752 608 L CB -1.193 40.837 42.059 -0.048 0.000 0.896 608 L HN 0.436 nan 8.230 nan 0.000 0.433 609 G N -0.279 108.365 108.800 -0.259 0.000 2.433 609 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 609 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 609 G C 1.585 176.271 174.900 -0.357 0.000 1.186 609 G CA 0.919 45.816 45.100 -0.339 0.000 0.779 609 G HN 0.185 nan 8.290 nan 0.000 0.543 610 V N 1.201 120.770 119.914 -0.574 0.000 2.287 610 V HA -0.198 3.922 4.120 0.000 0.000 0.248 610 V C 2.797 178.878 176.094 -0.022 0.000 1.053 610 V CA 1.728 63.767 62.300 -0.435 0.000 1.027 610 V CB -0.467 30.986 31.823 -0.616 0.000 0.646 610 V HN 0.382 nan 8.190 nan 0.000 0.447 611 I N -0.621 119.970 120.570 0.036 0.000 2.226 611 I HA -0.244 3.927 4.170 0.000 0.000 0.245 611 I C 2.332 178.586 176.117 0.229 0.000 1.100 611 I CA 1.439 62.834 61.300 0.157 0.000 1.374 611 I CB -0.335 37.700 38.000 0.058 0.000 1.057 611 I HN 0.302 nan 8.210 nan 0.000 0.413 612 L N -0.332 120.977 121.223 0.143 0.000 2.109 612 L HA -0.221 4.119 4.340 0.000 0.000 0.207 612 L C 2.407 179.413 176.870 0.227 0.000 1.086 612 L CA 1.723 56.666 54.840 0.171 0.000 0.760 612 L CB -0.914 41.193 42.059 0.080 0.000 0.910 612 L HN 0.230 nan 8.230 nan 0.000 0.437 613 Y N 0.254 120.611 120.300 0.096 0.000 2.128 613 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 613 Y C 2.377 178.398 175.900 0.201 0.000 1.154 613 Y CA 2.574 60.810 58.100 0.227 0.000 1.149 613 Y CB -0.693 37.779 38.460 0.020 0.000 0.976 613 Y HN 0.228 nan 8.280 nan 0.000 0.505 614 T N 0.713 115.504 114.554 0.395 0.000 2.857 614 T HA -0.172 4.178 4.350 0.000 0.000 0.266 614 T C 2.020 176.706 174.700 -0.024 0.000 1.048 614 T CA 1.476 63.688 62.100 0.187 0.000 1.139 614 T CB -0.292 68.705 68.868 0.215 0.000 0.874 614 T HN 0.349 nan 8.240 nan 0.000 0.455 615 M N 0.532 120.240 119.600 0.181 0.000 2.144 615 M HA -0.043 4.437 4.480 0.000 0.000 0.260 615 M C 1.809 178.203 176.300 0.157 0.000 1.067 615 M CA 1.550 56.981 55.300 0.219 0.000 1.095 615 M CB -0.367 32.486 32.600 0.421 0.000 1.365 615 M HN 0.268 nan 8.290 nan 0.000 0.406 616 L N -1.558 119.673 121.223 0.013 0.000 2.416 616 L HA -0.027 4.313 4.340 0.000 0.000 0.216 616 L C 2.229 178.789 176.870 -0.517 0.000 1.098 616 L CA 0.772 55.516 54.840 -0.161 0.000 0.840 616 L CB -0.162 41.806 42.059 -0.152 0.000 0.981 616 L HN 0.335 nan 8.230 nan 0.000 0.462 617 S N -2.059 113.272 115.700 -0.615 0.000 2.575 617 S HA 0.232 4.702 4.470 0.000 0.000 0.230 617 S C 1.491 175.852 174.600 -0.398 0.000 1.062 617 S CA 0.492 58.229 58.200 -0.772 0.000 0.913 617 S CB 1.014 63.492 63.200 -1.204 0.000 0.837 617 S HN 0.335 nan 8.310 nan 0.000 0.487 618 G N 0.856 109.477 108.800 -0.299 0.000 2.143 618 G HA2 -0.234 3.726 3.960 0.000 0.000 0.248 618 G HA3 -0.234 3.726 3.960 0.000 0.000 0.248 618 G C -0.218 174.594 174.900 -0.146 0.000 0.991 618 G CA 0.411 45.353 45.100 -0.263 0.000 0.689 618 G HN 0.654 nan 8.290 nan 0.000 0.522 619 Q N -1.234 118.536 119.800 -0.050 0.000 2.399 619 Q HA 0.666 5.007 4.340 0.000 0.000 0.276 619 Q C -0.161 176.021 176.000 0.303 0.000 1.098 619 Q CA -0.918 54.957 55.803 0.121 0.000 0.827 619 Q CB 2.811 31.650 28.738 0.168 0.000 1.386 619 Q HN 0.201 nan 8.270 nan 0.000 0.443 620 V N 3.124 123.170 119.914 0.220 0.000 2.432 620 V HA 0.307 4.427 4.120 0.000 0.000 0.275 620 V C -2.212 173.826 176.094 -0.093 0.000 1.043 620 V CA -1.820 60.550 62.300 0.117 0.000 0.925 620 V CB 0.807 32.690 31.823 0.100 0.000 0.985 620 V HN 0.693 nan 8.190 nan 0.000 0.466 621 P HA 0.092 nan 4.420 nan 0.000 0.265 621 P C 0.074 177.091 177.300 -0.472 0.000 1.187 621 P CA 0.278 62.648 63.100 -1.216 0.000 0.766 621 P CB -0.037 30.909 31.700 -1.257 0.000 0.820 622 F N -0.797 119.008 119.950 -0.242 0.000 3.006 622 F HA -0.306 4.221 4.527 0.000 0.000 0.289 622 F C 1.098 176.878 175.800 -0.034 0.000 0.772 622 F CA 1.093 59.047 58.000 -0.077 0.000 1.162 622 F CB -2.797 36.179 39.000 -0.039 0.000 1.382 622 F HN 0.416 nan 8.300 nan 0.000 0.406 632 T N -1.308 113.274 114.554 0.047 0.000 3.111 632 T HA 0.506 4.857 4.350 0.000 0.000 0.236 632 T C 0.413 175.134 174.700 0.035 0.000 0.984 632 T CA 1.087 63.211 62.100 0.040 0.000 1.195 632 T CB 0.251 69.146 68.868 0.045 0.000 0.929 632 T HN 1.960 nan 8.240 nan 0.000 0.431 633 S N -1.043 114.681 115.700 0.040 0.000 2.915 633 S HA 0.438 4.908 4.470 0.000 0.000 0.274 633 S C 0.569 175.194 174.600 0.042 0.000 0.746 633 S CA 0.060 58.282 58.200 0.037 0.000 0.796 633 S CB -0.058 63.158 63.200 0.027 0.000 1.004 633 S HN 0.860 nan 8.310 nan 0.000 0.549 634 A N 3.540 126.396 122.820 0.059 0.000 1.972 634 A HA 0.024 4.344 4.320 0.000 0.000 0.219 634 A C 2.088 179.688 177.584 0.026 0.000 1.169 634 A CA 2.401 54.484 52.037 0.077 0.000 0.635 634 A CB -1.146 17.961 19.000 0.177 0.000 0.810 634 A HN 1.789 nan 8.150 nan 0.000 0.446 635 V N -2.735 117.190 119.914 0.019 0.000 2.453 635 V HA -0.129 3.991 4.120 0.000 0.000 0.247 635 V C 2.036 178.121 176.094 -0.015 0.000 1.048 635 V CA 1.950 64.247 62.300 -0.005 0.000 1.049 635 V CB -0.773 31.050 31.823 0.001 0.000 0.672 635 V HN 0.380 nan 8.190 nan 0.000 0.457 636 E N 0.869 121.068 120.200 -0.002 0.000 2.072 636 E HA 0.005 4.355 4.350 0.000 0.000 0.190 636 E C 2.225 178.816 176.600 -0.016 0.000 0.982 636 E CA 1.611 58.010 56.400 -0.002 0.000 0.803 636 E CB -0.305 29.404 29.700 0.014 0.000 0.755 636 E HN 0.708 nan 8.360 nan 0.000 0.453 637 I N 1.011 121.572 120.570 -0.014 0.000 2.163 637 I HA -0.304 3.866 4.170 0.000 0.000 0.243 637 I C 2.779 178.791 176.117 -0.175 0.000 1.085 637 I CA 1.243 62.512 61.300 -0.051 0.000 1.347 637 I CB -0.410 37.579 38.000 -0.017 0.000 1.044 637 I HN 0.103 nan 8.210 nan 0.000 0.408 638 M N 0.992 120.504 119.600 -0.147 0.000 2.149 638 M HA -0.265 4.216 4.480 0.000 0.000 0.261 638 M C 2.263 178.458 176.300 -0.176 0.000 1.064 638 M CA 1.930 57.115 55.300 -0.192 0.000 1.102 638 M CB -0.105 32.425 32.600 -0.117 0.000 1.369 638 M HN 0.082 nan 8.290 nan 0.000 0.408 639 K N 0.118 120.457 120.400 -0.103 0.000 2.057 639 K HA -0.167 4.153 4.320 0.000 0.000 0.207 639 K C 1.934 178.489 176.600 -0.074 0.000 1.049 639 K CA 1.629 57.875 56.287 -0.069 0.000 0.931 639 K CB -0.069 32.411 32.500 -0.033 0.000 0.714 639 K HN 0.354 nan 8.250 nan 0.000 0.440 640 K N 0.573 120.927 120.400 -0.076 0.000 2.097 640 K HA -0.061 4.259 4.320 0.000 0.000 0.205 640 K C 2.025 178.558 176.600 -0.112 0.000 1.050 640 K CA 1.022 57.306 56.287 -0.005 0.000 0.938 640 K CB -0.043 32.532 32.500 0.125 0.000 0.718 640 K HN 0.100 nan 8.250 nan 0.000 0.442 641 I N 1.446 121.745 120.570 -0.452 0.000 2.076 641 I HA -0.359 3.811 4.170 0.000 0.000 0.237 641 I C 2.063 177.967 176.117 -0.354 0.000 1.059 641 I CA 1.570 62.486 61.300 -0.640 0.000 1.317 641 I CB -0.311 37.219 38.000 -0.782 0.000 1.037 641 I HN 0.157 nan 8.210 nan 0.000 0.398 642 K N 0.603 120.807 120.400 -0.326 0.000 2.089 642 K HA -0.276 4.044 4.320 0.000 0.000 0.210 642 K C 2.106 178.676 176.600 -0.051 0.000 1.048 642 K CA 1.651 57.837 56.287 -0.169 0.000 0.926 642 K CB -0.262 32.214 32.500 -0.041 0.000 0.714 642 K HN 0.272 nan 8.250 nan 0.000 0.448 643 K N 0.043 120.428 120.400 -0.024 0.000 2.365 643 K HA -0.055 4.265 4.320 0.000 0.000 0.197 643 K C 0.556 177.192 176.600 0.060 0.000 1.042 643 K CA 0.835 57.132 56.287 0.017 0.000 0.987 643 K CB 0.280 32.785 32.500 0.009 0.000 0.779 643 K HN 0.308 nan 8.250 nan 0.000 0.484 644 G N 2.380 111.272 108.800 0.153 0.000 2.182 644 G HA2 -0.217 3.744 3.960 0.000 0.000 0.248 644 G HA3 -0.217 3.744 3.960 0.000 0.000 0.248 644 G C -0.378 174.604 174.900 0.137 0.000 1.042 644 G CA 0.390 45.670 45.100 0.301 0.000 0.775 644 G HN 0.481 nan 8.290 nan 0.000 0.501 645 D N 0.487 121.046 120.400 0.264 0.000 2.845 645 D HA 0.452 5.092 4.640 0.000 0.000 0.235 645 D C 0.652 177.041 176.300 0.149 0.000 1.158 645 D CA -0.483 53.581 54.000 0.107 0.000 0.990 645 D CB -0.816 40.050 40.800 0.111 0.000 1.094 645 D HN 0.431 nan 8.370 nan 0.000 0.486 646 F N -1.229 118.622 119.950 -0.166 0.000 2.507 646 F HA 0.788 5.316 4.527 0.000 0.000 0.327 646 F C -0.066 175.439 175.800 -0.491 0.000 1.068 646 F CA -1.229 56.453 58.000 -0.530 0.000 0.965 646 F CB 1.249 39.627 39.000 -1.037 0.000 1.192 646 F HN -0.246 nan 8.300 nan 0.000 0.476 647 S N 0.784 116.222 115.700 -0.436 0.000 2.595 647 S HA 0.631 5.102 4.470 0.000 0.000 0.281 647 S C -1.222 172.883 174.600 -0.825 0.000 1.117 647 S CA -0.596 57.299 58.200 -0.508 0.000 0.873 647 S CB 1.240 64.304 63.200 -0.227 0.000 1.108 647 S HN 0.532 nan 8.310 nan 0.000 0.477 648 F N 1.258 120.947 119.950 -0.436 0.000 2.664 648 F HA 0.465 4.992 4.527 0.000 0.000 0.322 648 F C 0.445 176.090 175.800 -0.259 0.000 1.324 648 F CA -0.524 56.947 58.000 -0.883 0.000 1.154 648 F CB 0.439 38.857 39.000 -0.970 0.000 1.236 648 F HN 0.341 nan 8.300 nan 0.000 0.532 649 E N 0.859 121.089 120.200 0.050 0.000 2.222 649 E HA 0.792 5.142 4.350 0.000 0.000 0.267 649 E C 0.283 177.033 176.600 0.250 0.000 0.963 649 E CA -0.198 56.288 56.400 0.142 0.000 0.837 649 E CB 1.739 31.477 29.700 0.064 0.000 1.183 649 E HN 0.506 nan 8.360 nan 0.000 0.403 650 G N 2.053 110.958 108.800 0.176 0.000 2.612 650 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 650 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 650 G C 0.452 175.425 174.900 0.121 0.000 1.274 650 G CA 0.016 45.200 45.100 0.141 0.000 0.849 650 G HN 0.589 nan 8.290 nan 0.000 0.595 651 E N -0.140 120.094 120.200 0.057 0.000 2.153 651 E HA 0.057 4.408 4.350 0.000 0.000 0.194 651 E C 2.552 179.141 176.600 -0.018 0.000 0.988 651 E CA 1.849 58.263 56.400 0.023 0.000 0.811 651 E CB -0.140 29.561 29.700 0.002 0.000 0.746 651 E HN 1.315 nan 8.360 nan 0.000 0.466 652 A N 0.880 123.655 122.820 -0.075 0.000 1.940 652 A HA -0.135 4.185 4.320 0.000 0.000 0.219 652 A C 1.492 178.854 177.584 -0.370 0.000 1.176 652 A CA 1.276 53.151 52.037 -0.270 0.000 0.631 652 A CB -0.883 17.877 19.000 -0.401 0.000 0.814 652 A HN 0.543 nan 8.150 nan 0.000 0.446 653 W N -0.273 121.013 121.300 -0.023 0.000 3.177 653 W HA 0.162 4.822 4.660 0.000 0.000 0.309 653 W C 2.048 178.559 176.519 -0.013 0.000 1.224 653 W CA 0.294 57.630 57.345 -0.014 0.000 1.718 653 W CB 0.392 29.881 29.460 0.048 0.000 1.078 653 W HN 0.438 nan 8.180 nan 0.000 0.618 654 K N 0.511 121.014 120.400 0.170 0.000 2.209 654 K HA -0.108 4.213 4.320 0.000 0.000 0.204 654 K C 0.811 177.456 176.600 0.074 0.000 1.048 654 K CA 1.969 58.322 56.287 0.110 0.000 0.940 654 K CB -0.480 32.061 32.500 0.068 0.000 0.729 654 K HN 0.167 nan 8.250 nan 0.000 0.451 655 N N 0.025 118.757 118.700 0.053 0.000 2.184 655 N HA 0.115 4.855 4.740 0.000 0.000 0.206 655 N C -1.093 174.439 175.510 0.038 0.000 1.151 655 N CA -0.414 52.656 53.050 0.033 0.000 0.878 655 N CB 1.184 39.678 38.487 0.011 0.000 1.014 655 N HN -0.112 nan 8.380 nan 0.000 0.512 656 V N 2.224 122.178 119.914 0.066 0.000 2.655 656 V HA 0.019 4.139 4.120 0.000 0.000 0.300 656 V C 0.975 177.102 176.094 0.055 0.000 1.044 656 V CA -0.519 61.828 62.300 0.078 0.000 1.095 656 V CB 0.941 32.879 31.823 0.191 0.000 0.952 656 V HN 0.289 nan 8.190 nan 0.000 0.485 657 S N 3.382 119.110 115.700 0.047 0.000 2.580 657 S HA 0.001 4.471 4.470 0.000 0.000 0.261 657 S C 0.820 175.385 174.600 -0.058 0.000 1.366 657 S CA 0.249 58.465 58.200 0.027 0.000 0.996 657 S CB 0.720 63.983 63.200 0.105 0.000 0.902 657 S HN 0.726 nan 8.310 nan 0.000 0.566 658 Q N 0.433 120.196 119.800 -0.061 0.000 2.137 658 Q HA 0.007 4.347 4.340 0.000 0.000 0.198 658 Q C 1.721 177.622 176.000 -0.166 0.000 0.960 658 Q CA 1.694 57.423 55.803 -0.124 0.000 0.847 658 Q CB -0.422 28.271 28.738 -0.076 0.000 0.915 658 Q HN 0.853 nan 8.270 nan 0.000 0.448 659 E N -0.055 120.087 120.200 -0.095 0.000 2.106 659 E HA -0.081 4.270 4.350 0.000 0.000 0.192 659 E C 1.720 178.121 176.600 -0.333 0.000 0.984 659 E CA 1.250 57.594 56.400 -0.093 0.000 0.806 659 E CB -0.417 29.349 29.700 0.111 0.000 0.750 659 E HN 0.458 nan 8.360 nan 0.000 0.458 660 A N 1.252 123.735 122.820 -0.563 0.000 1.855 660 A HA -0.211 4.109 4.320 0.000 0.000 0.215 660 A C 1.911 179.152 177.584 -0.573 0.000 1.191 660 A CA 1.576 53.056 52.037 -0.928 0.000 0.613 660 A CB -0.346 18.143 19.000 -0.851 0.000 0.829 660 A HN 0.088 nan 8.150 nan 0.000 0.442 661 K N -0.262 119.813 120.400 -0.541 0.000 2.074 661 K HA -0.194 4.126 4.320 0.000 0.000 0.209 661 K C 1.546 177.779 176.600 -0.612 0.000 1.048 661 K CA 1.668 57.412 56.287 -0.906 0.000 0.926 661 K CB -0.332 31.502 32.500 -1.110 0.000 0.713 661 K HN 0.435 nan 8.250 nan 0.000 0.444 662 D N 0.885 121.058 120.400 -0.378 0.000 2.117 662 D HA -0.133 4.507 4.640 0.000 0.000 0.198 662 D C 1.870 178.093 176.300 -0.128 0.000 0.982 662 D CA 0.643 54.525 54.000 -0.197 0.000 0.828 662 D CB -0.269 40.452 40.800 -0.133 0.000 0.967 662 D HN 0.020 nan 8.370 nan 0.000 0.464 663 L N 1.131 122.246 121.223 -0.179 0.000 1.989 663 L HA -0.130 4.210 4.340 0.000 0.000 0.211 663 L C 2.154 178.963 176.870 -0.101 0.000 1.071 663 L CA 1.460 56.224 54.840 -0.128 0.000 0.749 663 L CB -0.832 41.111 42.059 -0.193 0.000 0.890 663 L HN -0.028 nan 8.230 nan 0.000 0.431 664 I N -0.609 119.880 120.570 -0.135 0.000 2.248 664 I HA -0.337 3.833 4.170 0.000 0.000 0.248 664 I C 2.644 178.759 176.117 -0.003 0.000 1.107 664 I CA 1.304 62.572 61.300 -0.054 0.000 1.373 664 I CB -0.463 37.589 38.000 0.087 0.000 1.055 664 I HN 0.488 nan 8.210 nan 0.000 0.418 665 Q N 0.690 120.552 119.800 0.105 0.000 2.061 665 Q HA -0.201 4.140 4.340 0.000 0.000 0.204 665 Q C 2.256 178.352 176.000 0.160 0.000 0.984 665 Q CA 2.139 58.096 55.803 0.256 0.000 0.846 665 Q CB -0.540 28.305 28.738 0.179 0.000 0.902 665 Q HN 0.601 nan 8.270 nan 0.000 0.421 666 G N -0.066 108.777 108.800 0.072 0.000 2.471 666 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 666 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 666 G C 1.462 176.391 174.900 0.049 0.000 1.125 666 G CA 0.296 45.437 45.100 0.068 0.000 0.775 666 G HN 0.287 nan 8.290 nan 0.000 0.548 667 L N -0.546 120.667 121.223 -0.016 0.000 2.202 667 L HA 0.275 4.615 4.340 0.000 0.000 0.205 667 L C 2.555 179.344 176.870 -0.135 0.000 1.083 667 L CA 0.205 55.006 54.840 -0.065 0.000 0.790 667 L CB -0.106 41.877 42.059 -0.128 0.000 0.942 667 L HN 0.114 nan 8.230 nan 0.000 0.452 668 L N -0.921 120.133 121.223 -0.280 0.000 2.418 668 L HA 0.015 4.356 4.340 0.000 0.000 0.218 668 L C 1.188 178.069 176.870 0.019 0.000 1.125 668 L CA 0.132 54.675 54.840 -0.494 0.000 0.835 668 L CB -0.059 41.239 42.059 -1.269 0.000 0.953 668 L HN 0.141 nan 8.230 nan 0.000 0.454 669 T N -0.535 114.131 114.554 0.186 0.000 2.919 669 T HA 0.138 4.489 4.350 0.000 0.000 0.302 669 T C 1.153 176.024 174.700 0.285 0.000 1.031 669 T CA -0.202 62.096 62.100 0.330 0.000 1.127 669 T CB 1.499 70.533 68.868 0.277 0.000 0.952 669 T HN 0.100 nan 8.240 nan 0.000 0.540 670 V N 1.337 121.400 119.914 0.249 0.000 3.263 670 V HA 0.245 4.365 4.120 0.000 0.000 0.248 670 V C 1.070 177.262 176.094 0.163 0.000 1.145 670 V CA 0.122 62.540 62.300 0.196 0.000 1.107 670 V CB -0.583 31.289 31.823 0.082 0.000 0.797 670 V HN 0.794 nan 8.190 nan 0.000 0.467 671 D N 3.112 123.598 120.400 0.143 0.000 3.304 671 D HA -0.039 4.601 4.640 0.000 0.000 0.241 671 D C -1.284 175.078 176.300 0.104 0.000 1.310 671 D CA -0.814 53.253 54.000 0.111 0.000 0.884 671 D CB 1.213 42.075 40.800 0.103 0.000 1.167 671 D HN 0.236 nan 8.370 nan 0.000 0.598 672 P HA -0.135 nan 4.420 nan 0.000 0.218 672 P C 1.005 178.346 177.300 0.067 0.000 1.146 672 P CA 0.963 64.109 63.100 0.076 0.000 0.813 672 P CB 0.195 31.930 31.700 0.058 0.000 0.778 673 N N -1.219 117.518 118.700 0.062 0.000 2.336 673 N HA -0.047 4.693 4.740 0.000 0.000 0.177 673 N C 1.698 177.246 175.510 0.062 0.000 1.018 673 N CA 0.625 53.708 53.050 0.055 0.000 0.878 673 N CB 0.022 38.536 38.487 0.045 0.000 0.997 673 N HN 0.090 nan 8.380 nan 0.000 0.433 674 K N 1.554 121.997 120.400 0.072 0.000 2.228 674 K HA -0.024 4.296 4.320 0.000 0.000 0.202 674 K C 0.425 177.078 176.600 0.089 0.000 1.051 674 K CA 0.091 56.424 56.287 0.077 0.000 0.960 674 K CB 0.211 32.762 32.500 0.085 0.000 0.743 674 K HN 0.195 nan 8.250 nan 0.000 0.458 675 R N 1.349 121.909 120.500 0.100 0.000 2.537 675 R HA 0.057 4.397 4.340 0.000 0.000 0.280 675 R C -0.373 175.981 176.300 0.091 0.000 1.058 675 R CA -0.526 55.639 56.100 0.109 0.000 1.057 675 R CB 0.299 30.678 30.300 0.132 0.000 0.973 675 R HN -0.126 nan 8.270 nan 0.000 0.438 676 L N 2.989 124.263 121.223 0.084 0.000 2.380 676 L HA 0.193 4.533 4.340 0.000 0.000 0.273 676 L C -0.247 176.668 176.870 0.075 0.000 1.138 676 L CA 0.433 55.316 54.840 0.073 0.000 0.832 676 L CB 0.719 42.814 42.059 0.060 0.000 1.124 676 L HN 0.713 nan 8.230 nan 0.000 0.454 677 K N 3.486 123.930 120.400 0.072 0.000 2.393 677 K HA 0.250 4.570 4.320 0.000 0.000 0.241 677 K C 0.594 177.230 176.600 0.059 0.000 1.055 677 K CA -0.869 55.461 56.287 0.072 0.000 0.951 677 K CB 0.830 33.373 32.500 0.071 0.000 1.285 677 K HN 0.544 nan 8.250 nan 0.000 0.500 678 M N 1.067 120.703 119.600 0.061 0.000 2.254 678 M HA -0.086 4.394 4.480 0.000 0.000 0.265 678 M C 0.321 176.606 176.300 -0.025 0.000 1.066 678 M CA 1.383 56.705 55.300 0.037 0.000 1.123 678 M CB -0.024 32.623 32.600 0.079 0.000 1.388 678 M HN 0.507 nan 8.290 nan 0.000 0.425 679 S N -0.086 115.612 115.700 -0.005 0.000 2.601 679 S HA 0.750 5.220 4.470 0.000 0.000 0.312 679 S C 0.027 174.676 174.600 0.082 0.000 1.107 679 S CA -0.521 57.654 58.200 -0.041 0.000 1.129 679 S CB 0.652 63.859 63.200 0.013 0.000 0.982 679 S HN 0.421 nan 8.310 nan 0.000 0.469 680 G N 2.464 111.340 108.800 0.127 0.000 2.671 680 G HA2 0.482 4.442 3.960 0.000 0.000 0.318 680 G HA3 0.482 4.442 3.960 0.000 0.000 0.318 680 G C 0.179 175.087 174.900 0.014 0.000 1.250 680 G CA -0.669 44.412 45.100 -0.031 0.000 1.028 680 G HN 0.688 nan 8.290 nan 0.000 0.501 681 L N 3.505 124.707 121.223 -0.036 0.000 2.209 681 L HA 0.141 4.481 4.340 0.000 0.000 0.207 681 L C 2.755 179.607 176.870 -0.030 0.000 1.094 681 L CA 1.378 56.221 54.840 0.004 0.000 0.790 681 L CB -0.294 41.771 42.059 0.010 0.000 0.932 681 L HN 0.617 nan 8.230 nan 0.000 0.447 682 R N -1.506 118.899 120.500 -0.158 0.000 2.159 682 R HA -0.192 4.149 4.340 0.000 0.000 0.237 682 R C 1.025 177.216 176.300 -0.182 0.000 1.131 682 R CA 1.838 57.801 56.100 -0.228 0.000 0.982 682 R CB -0.971 29.091 30.300 -0.398 0.000 0.868 682 R HN 0.373 nan 8.270 nan 0.000 0.453 683 Y N 0.737 121.070 120.300 0.055 0.000 2.468 683 Y HA 0.216 4.766 4.550 0.000 0.000 0.268 683 Y C 0.099 176.035 175.900 0.060 0.000 1.177 683 Y CA -1.520 56.611 58.100 0.051 0.000 1.265 683 Y CB -0.656 37.831 38.460 0.045 0.000 1.103 683 Y HN 0.131 nan 8.280 nan 0.000 0.522 684 N N 2.040 120.848 118.700 0.180 0.000 2.483 684 N HA -0.065 4.676 4.740 0.000 0.000 0.264 684 N C 1.441 177.054 175.510 0.172 0.000 1.197 684 N CA 0.236 53.387 53.050 0.168 0.000 0.927 684 N CB 0.601 39.184 38.487 0.160 0.000 1.065 684 N HN 0.428 nan 8.380 nan 0.000 0.461 685 E N 2.877 123.175 120.200 0.164 0.000 2.077 685 E HA -0.250 4.100 4.350 0.000 0.000 0.193 685 E C 1.315 178.013 176.600 0.163 0.000 0.989 685 E CA 0.979 57.463 56.400 0.140 0.000 0.800 685 E CB -0.444 29.328 29.700 0.120 0.000 0.746 685 E HN 0.814 nan 8.360 nan 0.000 0.452 686 W N 0.917 122.232 121.300 0.025 0.000 2.392 686 W HA -0.068 4.592 4.660 0.000 0.000 0.279 686 W C 1.645 178.179 176.519 0.024 0.000 1.225 686 W CA 0.742 58.099 57.345 0.019 0.000 1.233 686 W CB 0.129 29.596 29.460 0.012 0.000 1.122 686 W HN 0.092 nan 8.180 nan 0.000 0.561 687 L N 0.567 121.906 121.223 0.194 0.000 2.567 687 L HA 0.090 4.430 4.340 0.000 0.000 0.225 687 L C 0.889 177.756 176.870 -0.004 0.000 1.119 687 L CA 0.897 55.784 54.840 0.078 0.000 0.871 687 L CB -1.335 40.818 42.059 0.155 0.000 1.036 687 L HN -0.171 nan 8.230 nan 0.000 0.459 688 Q N -0.136 119.671 119.800 0.011 0.000 2.337 688 Q HA -0.083 4.257 4.340 0.000 0.000 0.270 688 Q C 0.937 176.916 176.000 -0.034 0.000 1.002 688 Q CA 0.304 56.112 55.803 0.008 0.000 0.888 688 Q CB 0.723 29.482 28.738 0.035 0.000 1.222 688 Q HN 0.237 nan 8.270 nan 0.000 0.400 689 D N 2.270 122.659 120.400 -0.018 0.000 2.133 689 D HA -0.155 4.485 4.640 0.000 0.000 0.195 689 D C 1.448 177.735 176.300 -0.022 0.000 0.997 689 D CA 1.750 55.739 54.000 -0.018 0.000 0.840 689 D CB -0.002 40.798 40.800 0.001 0.000 0.947 689 D HN 0.728 nan 8.370 nan 0.000 0.452 690 G N -0.820 107.971 108.800 -0.014 0.000 2.880 690 G HA2 0.063 4.023 3.960 0.000 0.000 0.209 690 G HA3 0.063 4.023 3.960 0.000 0.000 0.209 690 G C 0.516 175.401 174.900 -0.025 0.000 1.157 690 G CA -0.002 45.090 45.100 -0.014 0.000 0.779 690 G HN 0.215 nan 8.290 nan 0.000 0.539 691 S N -0.198 115.479 115.700 -0.038 0.000 2.576 691 S HA 0.288 4.759 4.470 0.000 0.000 0.272 691 S C -0.039 174.521 174.600 -0.067 0.000 1.352 691 S CA 0.074 58.247 58.200 -0.045 0.000 1.021 691 S CB 1.351 64.518 63.200 -0.054 0.000 0.887 691 S HN 0.274 nan 8.310 nan 0.000 0.542 692 Q N 1.598 121.368 119.800 -0.050 0.000 2.357 692 Q HA 0.571 4.911 4.340 0.000 0.000 0.266 692 Q C -1.138 174.832 176.000 -0.049 0.000 1.021 692 Q CA -0.093 55.681 55.803 -0.049 0.000 0.784 692 Q CB 0.457 29.180 28.738 -0.025 0.000 1.243 692 Q HN 0.562 nan 8.270 nan 0.000 0.465 693 L N 0.110 121.285 121.223 -0.080 0.000 2.298 693 L HA 0.692 5.032 4.340 0.000 0.000 0.268 693 L C 0.368 177.221 176.870 -0.027 0.000 1.010 693 L CA -1.372 53.433 54.840 -0.058 0.000 0.812 693 L CB 1.457 43.421 42.059 -0.158 0.000 1.331 693 L HN 0.394 nan 8.230 nan 0.000 0.450 694 S N -0.583 115.124 115.700 0.011 0.000 2.579 694 S HA 0.113 4.583 4.470 0.000 0.000 0.275 694 S C 0.718 175.318 174.600 -0.000 0.000 1.345 694 S CA -0.284 57.924 58.200 0.013 0.000 1.031 694 S CB 0.773 63.993 63.200 0.033 0.000 0.892 694 S HN 0.600 nan 8.310 nan 0.000 0.529 695 S N 2.416 118.129 115.700 0.021 0.000 2.578 695 S HA 0.240 4.710 4.470 0.000 0.000 0.231 695 S C -0.143 174.549 174.600 0.152 0.000 0.994 695 S CA -0.494 57.747 58.200 0.068 0.000 0.956 695 S CB -0.212 63.022 63.200 0.056 0.000 0.870 695 S HN 0.731 nan 8.310 nan 0.000 0.494 696 N N 4.051 122.799 118.700 0.081 0.000 2.359 696 N HA 0.090 4.830 4.740 0.000 0.000 0.261 696 N C -2.825 172.716 175.510 0.052 0.000 1.267 696 N CA -0.794 52.306 53.050 0.084 0.000 0.864 696 N CB 0.025 38.532 38.487 0.035 0.000 1.063 696 N HN 0.140 nan 8.380 nan 0.000 0.474 697 P HA 0.011 nan 4.420 nan 0.000 0.261 697 P C 0.035 177.284 177.300 -0.084 0.000 1.183 697 P CA 0.213 63.272 63.100 -0.069 0.000 0.761 697 P CB 0.485 32.240 31.700 0.092 0.000 0.785 698 L N 3.045 124.190 121.223 -0.130 0.000 2.456 698 L HA 0.281 4.621 4.340 0.000 0.000 0.257 698 L C 1.952 178.779 176.870 -0.073 0.000 1.162 698 L CA -0.436 54.348 54.840 -0.093 0.000 0.808 698 L CB 0.252 42.270 42.059 -0.070 0.000 1.136 698 L HN 0.371 nan 8.230 nan 0.000 0.466 699 M N -0.079 119.452 119.600 -0.115 0.000 2.595 699 M HA -0.088 4.393 4.480 0.000 0.000 0.248 699 M C 2.047 178.278 176.300 -0.114 0.000 1.119 699 M CA 0.686 55.920 55.300 -0.110 0.000 1.079 699 M CB -0.311 32.205 32.600 -0.140 0.000 1.472 699 M HN 0.928 nan 8.290 nan 0.000 0.501 700 T N 1.155 115.641 114.554 -0.113 0.000 2.788 700 T HA -0.042 4.308 4.350 0.000 0.000 0.268 700 T C -1.003 173.599 174.700 -0.163 0.000 1.044 700 T CA 1.060 63.067 62.100 -0.155 0.000 1.139 700 T CB -0.804 67.973 68.868 -0.152 0.000 0.867 700 T HN 0.147 nan 8.240 nan 0.000 0.454 701 P HA 0.017 nan 4.420 nan 0.000 0.219 701 P C 1.059 178.304 177.300 -0.092 0.000 1.150 701 P CA 1.478 64.502 63.100 -0.127 0.000 0.814 701 P CB -0.240 31.411 31.700 -0.081 0.000 0.787 702 D N -0.525 119.832 120.400 -0.073 0.000 2.162 702 D HA -0.100 4.541 4.640 0.000 0.000 0.203 702 D C 1.869 178.130 176.300 -0.064 0.000 0.967 702 D CA 0.803 54.769 54.000 -0.056 0.000 0.840 702 D CB -0.849 39.926 40.800 -0.041 0.000 0.972 702 D HN 0.043 nan 8.370 nan 0.000 0.482 703 I N -0.150 120.369 120.570 -0.084 0.000 2.202 703 I HA -0.188 3.982 4.170 0.000 0.000 0.242 703 I C 1.987 178.054 176.117 -0.085 0.000 1.091 703 I CA 0.422 61.672 61.300 -0.083 0.000 1.368 703 I CB -0.160 37.776 38.000 -0.107 0.000 1.058 703 I HN 0.135 nan 8.210 nan 0.000 0.410 704 L N 0.918 122.069 121.223 -0.120 0.000 2.042 704 L HA -0.150 4.191 4.340 0.000 0.000 0.210 704 L C 2.570 179.401 176.870 -0.065 0.000 1.076 704 L CA 2.085 56.856 54.840 -0.116 0.000 0.749 704 L CB -1.785 40.167 42.059 -0.177 0.000 0.893 704 L HN 0.235 nan 8.230 nan 0.000 0.432 705 G N -1.234 107.530 108.800 -0.061 0.000 2.446 705 G HA2 -0.270 3.691 3.960 0.000 0.000 0.217 705 G HA3 -0.270 3.691 3.960 0.000 0.000 0.217 705 G C 1.488 176.373 174.900 -0.025 0.000 1.168 705 G CA 1.026 46.103 45.100 -0.038 0.000 0.771 705 G HN 0.536 nan 8.290 nan 0.000 0.551 706 S N -1.305 114.379 115.700 -0.027 0.000 2.727 706 S HA 0.365 4.835 4.470 0.000 0.000 0.226 706 S C 0.596 175.191 174.600 -0.009 0.000 0.963 706 S CA 0.725 58.915 58.200 -0.016 0.000 0.950 706 S CB -0.019 63.170 63.200 -0.018 0.000 0.779 706 S HN 0.527 nan 8.310 nan 0.000 0.532 707 S N -1.138 114.557 115.700 -0.008 0.000 4.019 707 S HA 0.186 4.657 4.470 0.000 0.000 0.117 707 S C 0.426 175.032 174.600 0.010 0.000 0.825 707 S CA -0.127 58.077 58.200 0.006 0.000 0.799 707 S CB -0.896 62.311 63.200 0.012 0.000 1.034 707 S HN 0.635 nan 8.310 nan 0.000 0.685 708 G N 1.262 110.070 108.800 0.013 0.000 3.042 708 G HA2 0.399 4.359 3.960 0.000 0.000 0.212 708 G HA3 0.399 4.359 3.960 0.000 0.000 0.212 708 G C 1.360 176.309 174.900 0.081 0.000 1.166 708 G CA 0.753 45.873 45.100 0.033 0.000 0.767 708 G HN 0.931 nan 8.290 nan 0.000 0.546 709 A N 1.602 124.461 122.820 0.064 0.000 1.832 709 A HA 0.308 4.629 4.320 0.000 0.000 0.214 709 A C 2.807 180.461 177.584 0.117 0.000 1.200 709 A CA 2.075 54.164 52.037 0.087 0.000 0.610 709 A CB -1.001 18.032 19.000 0.054 0.000 0.842 709 A HN 0.699 nan 8.150 nan 0.000 0.444 710 A N -0.704 122.163 122.820 0.078 0.000 1.948 710 A HA -0.061 4.260 4.320 0.000 0.000 0.220 710 A C 2.240 179.873 177.584 0.083 0.000 1.177 710 A CA 1.947 54.026 52.037 0.070 0.000 0.636 710 A CB -1.021 18.009 19.000 0.049 0.000 0.815 710 A HN 0.423 nan 8.150 nan 0.000 0.449 711 V N -0.513 119.455 119.914 0.090 0.000 2.343 711 V HA -0.285 3.835 4.120 0.000 0.000 0.247 711 V C 2.468 178.653 176.094 0.152 0.000 1.051 711 V CA 2.561 64.922 62.300 0.103 0.000 1.036 711 V CB -0.896 30.970 31.823 0.072 0.000 0.654 711 V HN 0.900 nan 8.190 nan 0.000 0.451 712 H N 1.157 120.279 119.070 0.086 0.000 2.321 712 H HA -0.163 4.394 4.556 0.000 0.000 0.300 712 H C 2.369 177.741 175.328 0.074 0.000 1.087 712 H CA 2.545 58.646 56.048 0.089 0.000 1.319 712 H CB -0.428 29.373 29.762 0.066 0.000 1.379 712 H HN 0.532 nan 8.280 nan 0.000 0.501 713 T N -2.086 112.407 114.554 -0.102 0.000 2.777 713 T HA -0.214 4.136 4.350 0.000 0.000 0.266 713 T C 2.457 177.124 174.700 -0.055 0.000 1.040 713 T CA 1.032 63.046 62.100 -0.143 0.000 1.141 713 T CB -1.360 67.500 68.868 -0.013 0.000 0.868 713 T HN 0.495 nan 8.240 nan 0.000 0.444 714 c N 1.068 119.680 118.600 0.020 0.000 2.413 714 c HA -0.003 4.567 4.570 0.000 0.000 0.277 714 c C 2.845 176.997 174.090 0.103 0.000 1.265 714 c CA 0.520 56.888 56.329 0.065 0.000 1.752 714 c CB -1.397 41.161 42.510 0.080 0.000 1.998 714 c HN 0.462 nan 8.230 nan 0.000 0.489 715 V N 0.560 120.537 119.914 0.106 0.000 2.358 715 V HA -0.185 3.936 4.120 0.000 0.000 0.246 715 V C 2.474 178.701 176.094 0.221 0.000 1.047 715 V CA 2.032 64.454 62.300 0.204 0.000 1.035 715 V CB -0.610 31.337 31.823 0.207 0.000 0.658 715 V HN 0.542 nan 8.190 nan 0.000 0.452 716 K N 0.294 120.696 120.400 0.003 0.000 2.074 716 K HA -0.208 4.112 4.320 0.000 0.000 0.209 716 K C 2.281 178.958 176.600 0.128 0.000 1.048 716 K CA 1.670 57.949 56.287 -0.014 0.000 0.926 716 K CB -0.479 31.912 32.500 -0.182 0.000 0.713 716 K HN 0.485 nan 8.250 nan 0.000 0.444 717 A N 0.709 123.592 122.820 0.105 0.000 1.902 717 A HA -0.172 4.149 4.320 0.000 0.000 0.217 717 A C 2.209 179.923 177.584 0.217 0.000 1.181 717 A CA 2.126 54.247 52.037 0.140 0.000 0.623 717 A CB -0.941 18.115 19.000 0.094 0.000 0.818 717 A HN 0.288 nan 8.150 nan 0.000 0.443 718 T N -0.812 113.888 114.554 0.245 0.000 2.777 718 T HA -0.081 4.269 4.350 0.000 0.000 0.266 718 T C 1.523 176.387 174.700 0.273 0.000 1.040 718 T CA 1.486 63.733 62.100 0.246 0.000 1.141 718 T CB -0.420 68.605 68.868 0.262 0.000 0.868 718 T HN 0.442 nan 8.240 nan 0.000 0.444 719 F N 0.457 120.536 119.950 0.215 0.000 2.186 719 F HA -0.044 4.484 4.527 0.000 0.000 0.299 719 F C 2.476 178.380 175.800 0.175 0.000 1.090 719 F CA 1.291 59.428 58.000 0.228 0.000 1.307 719 F CB -0.340 38.748 39.000 0.146 0.000 1.019 719 F HN 0.239 nan 8.300 nan 0.000 0.489 720 H N 0.183 119.386 119.070 0.222 0.000 2.293 720 H HA -0.137 4.420 4.556 0.000 0.000 0.300 720 H C 2.224 177.580 175.328 0.047 0.000 1.082 720 H CA 1.683 57.790 56.048 0.098 0.000 1.308 720 H CB -0.504 29.294 29.762 0.060 0.000 1.375 720 H HN 0.106 nan 8.280 nan 0.000 0.495 721 A N 0.022 122.839 122.820 -0.005 0.000 1.958 721 A HA -0.232 4.088 4.320 0.000 0.000 0.221 721 A C 2.388 179.865 177.584 -0.179 0.000 1.178 721 A CA 1.827 53.793 52.037 -0.119 0.000 0.642 721 A CB -1.375 17.594 19.000 -0.051 0.000 0.816 721 A HN 0.612 nan 8.150 nan 0.000 0.453 722 F N 1.144 120.897 119.950 -0.329 0.000 2.186 722 F HA -0.130 4.397 4.527 0.000 0.000 0.299 722 F C 1.919 177.549 175.800 -0.283 0.000 1.090 722 F CA 1.814 59.516 58.000 -0.497 0.000 1.307 722 F CB -0.563 37.891 39.000 -0.911 0.000 1.019 722 F HN 0.361 nan 8.300 nan 0.000 0.489 723 N N 0.298 118.857 118.700 -0.236 0.000 2.043 723 N HA -0.217 4.523 4.740 0.000 0.000 0.193 723 N C 1.669 176.962 175.510 -0.363 0.000 1.037 723 N CA 1.744 54.617 53.050 -0.294 0.000 0.851 723 N CB -0.194 38.193 38.487 -0.168 0.000 1.027 723 N HN 0.243 nan 8.380 nan 0.000 0.422 724 K N 0.556 120.729 120.400 -0.379 0.000 2.001 724 K HA -0.266 4.055 4.320 0.000 0.000 0.214 724 K C 2.123 178.554 176.600 -0.282 0.000 1.050 724 K CA 1.782 57.882 56.287 -0.312 0.000 0.934 724 K CB -0.574 31.743 32.500 -0.305 0.000 0.718 724 K HN 0.332 nan 8.250 nan 0.000 0.443 725 Y N 1.753 121.809 120.300 -0.408 0.000 2.193 725 Y HA -0.223 4.327 4.550 0.000 0.000 0.285 725 Y C 1.676 177.308 175.900 -0.447 0.000 1.166 725 Y CA 1.513 59.370 58.100 -0.405 0.000 1.181 725 Y CB 0.092 38.278 38.460 -0.456 0.000 0.976 725 Y HN -0.134 nan 8.280 nan 0.000 0.520 726 K N 0.279 120.148 120.400 -0.886 0.000 2.432 726 K HA -0.048 4.272 4.320 0.000 0.000 0.196 726 K C 1.937 178.203 176.600 -0.556 0.000 1.038 726 K CA 0.302 56.037 56.287 -0.921 0.000 0.986 726 K CB -0.031 31.973 32.500 -0.827 0.000 0.782 726 K HN 0.231 nan 8.250 nan 0.000 0.485 727 R N 1.230 121.476 120.500 -0.424 0.000 2.132 727 R HA -0.150 4.190 4.340 0.000 0.000 0.233 727 R C 1.771 177.932 176.300 -0.232 0.000 1.125 727 R CA 1.998 57.934 56.100 -0.272 0.000 0.914 727 R CB 0.034 30.209 30.300 -0.208 0.000 0.845 727 R HN 0.329 nan 8.270 nan 0.000 0.431 728 E N -4.201 115.863 120.200 -0.226 0.000 1.532 728 E HA 0.011 4.362 4.350 0.000 0.000 0.234 728 E C -0.155 176.328 176.600 -0.195 0.000 1.061 728 E CA 0.867 57.133 56.400 -0.223 0.000 1.424 728 E CB -0.389 29.132 29.700 -0.299 0.000 4.305 728 E HN 0.377 nan 8.360 nan 0.000 0.816 729 G N 0.000 108.660 108.800 -0.233 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 44.893 45.100 -0.345 0.000 0.502 729 G HN 0.000 nan 8.290 nan 0.000 0.925