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 1h1v_1_G DATA FIRST_RESID 412 DATA SEQUENCE MDDDGTGQKQ IWRIEGSNKV PVDPATYGQF YGGDSYIILY NYRHXXXXGQ DATA SEQUENCE IIYNWQGAQS TQDEVAASAI LTAQLDEELG GTPVQSRVVQ GKEPAHLMSL DATA SEQUENCE FGGKPMIIYK GGTSREGGQT APASTRLFQV RANSAGATRA VEVLPKAGAL DATA SEQUENCE NSNDAFVLKT PSAAYLWVGT GASEAEKTGA QELLRVLRAQ PVQVAEGSEP DATA SEQUENCE DGFWEALGGK AAYRTSPRLK DKKMDAHPPR LFACSNKIGR FVIEEVPGEL DATA SEQUENCE MQEDLATDDV MLLDTWDQVF VWVGKDSQEE EKTEALTSAK RYIETDPANR DATA SEQUENCE DRRTPITVVK QGFEPPSFVG WFLGWDDDYW S 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 412 M HA 0.000 nan 4.480 nan 0.000 0.227 412 M C 0.000 176.181 176.300 -0.199 0.000 1.140 412 M CA 0.000 55.065 55.300 -0.392 0.000 0.988 412 M CB 0.000 32.114 32.600 -0.810 0.000 1.302 413 D N 1.521 121.860 120.400 -0.101 0.000 2.141 413 D HA 0.232 4.872 4.640 -0.001 0.000 0.146 413 D C -2.034 174.393 176.300 0.211 0.000 1.035 413 D CA 0.164 54.286 54.000 0.204 0.000 0.976 413 D CB 1.203 42.106 40.800 0.172 0.000 3.523 413 D HN 0.740 nan 8.370 nan 0.000 0.515 414 D N 0.406 121.026 120.400 0.368 0.000 2.723 414 D HA 0.385 5.024 4.640 -0.001 0.000 0.247 414 D C 0.604 176.937 176.300 0.054 0.000 1.134 414 D CA -0.182 53.950 54.000 0.220 0.000 1.099 414 D CB 0.237 41.244 40.800 0.344 0.000 1.287 414 D HN 0.060 nan 8.370 nan 0.000 0.634 415 D N -1.399 119.024 120.400 0.037 0.000 2.081 415 D HA 0.237 4.876 4.640 -0.001 0.000 0.194 415 D C 1.372 177.555 176.300 -0.194 0.000 0.986 415 D CA 2.764 56.734 54.000 -0.051 0.000 0.837 415 D CB -0.250 40.554 40.800 0.006 0.000 0.985 415 D HN 0.692 nan 8.370 nan 0.000 0.448 416 G N -1.489 107.251 108.800 -0.101 0.000 2.425 416 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.177 416 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.177 416 G C 1.153 176.109 174.900 0.093 0.000 0.999 416 G CA 0.569 45.548 45.100 -0.201 0.000 0.723 416 G HN 0.345 nan 8.290 nan 0.000 0.491 417 T N 0.055 114.661 114.554 0.088 0.000 3.098 417 T HA 0.380 4.730 4.350 -0.001 0.000 0.266 417 T C 1.690 176.448 174.700 0.097 0.000 1.145 417 T CA 1.328 63.473 62.100 0.076 0.000 1.092 417 T CB 0.002 68.898 68.868 0.047 0.000 0.908 417 T HN 1.240 nan 8.240 nan 0.000 0.526 418 G N 0.776 109.673 108.800 0.162 0.000 2.683 418 G HA2 0.330 4.289 3.960 -0.001 0.000 0.260 418 G HA3 0.330 4.289 3.960 -0.001 0.000 0.260 418 G C -0.285 174.542 174.900 -0.123 0.000 1.238 418 G CA -0.768 44.285 45.100 -0.078 0.000 0.934 418 G HN 0.397 nan 8.290 nan 0.000 0.534 419 Q N -0.050 119.614 119.800 -0.227 0.000 2.286 419 Q HA 0.283 4.622 4.340 -0.001 0.000 0.257 419 Q C 0.033 175.943 176.000 -0.150 0.000 0.941 419 Q CA 0.245 55.972 55.803 -0.127 0.000 0.912 419 Q CB 1.405 30.082 28.738 -0.103 0.000 1.192 419 Q HN 0.672 nan 8.270 nan 0.000 0.410 420 K N 0.749 121.156 120.400 0.012 0.000 2.477 420 K HA 0.477 4.797 4.320 -0.001 0.000 0.255 420 K C -0.894 175.733 176.600 0.045 0.000 0.952 420 K CA -1.053 55.270 56.287 0.060 0.000 0.826 420 K CB 1.906 34.516 32.500 0.182 0.000 1.331 420 K HN 0.167 nan 8.250 nan 0.000 0.437 421 Q N 2.663 122.426 119.800 -0.060 0.000 2.325 421 Q HA 0.461 4.800 4.340 -0.001 0.000 0.270 421 Q C -1.397 174.304 176.000 -0.497 0.000 1.020 421 Q CA -0.590 55.026 55.803 -0.311 0.000 0.785 421 Q CB 1.474 29.936 28.738 -0.459 0.000 1.259 421 Q HN 0.786 nan 8.270 nan 0.000 0.452 422 I N 3.169 123.356 120.570 -0.638 0.000 2.378 422 I HA 0.449 4.619 4.170 -0.001 0.000 0.291 422 I C -0.154 175.779 176.117 -0.306 0.000 0.992 422 I CA -0.679 60.371 61.300 -0.416 0.000 1.154 422 I CB 1.418 39.020 38.000 -0.663 0.000 1.315 422 I HN 0.322 nan 8.210 nan 0.000 0.448 423 W N 4.696 126.054 121.300 0.098 0.000 2.758 423 W HA 0.570 5.229 4.660 -0.002 0.000 0.355 423 W C 0.039 176.572 176.519 0.023 0.000 1.223 423 W CA -0.747 56.642 57.345 0.072 0.000 1.182 423 W CB 1.764 31.262 29.460 0.062 0.000 1.464 423 W HN 0.263 nan 8.180 nan 0.000 0.630 424 R N 2.199 122.786 120.500 0.145 0.000 2.921 424 R HA 0.180 4.520 4.340 -0.001 0.000 0.269 424 R C -1.279 174.964 176.300 -0.095 0.000 1.696 424 R CA -0.595 55.352 56.100 -0.254 0.000 1.161 424 R CB 0.235 30.171 30.300 -0.607 0.000 1.337 424 R HN 0.432 nan 8.270 nan 0.000 0.496 425 I N 4.531 125.087 120.570 -0.023 0.000 2.978 425 I HA -0.194 3.975 4.170 -0.001 0.000 0.293 425 I C 1.587 177.692 176.117 -0.020 0.000 1.218 425 I CA 1.101 62.403 61.300 0.002 0.000 1.393 425 I CB 0.428 38.442 38.000 0.024 0.000 1.394 425 I HN 0.551 nan 8.210 nan 0.000 0.541 426 E N 4.334 124.527 120.200 -0.012 0.000 2.067 426 E HA 0.125 4.474 4.350 -0.001 0.000 0.194 426 E C 1.662 178.257 176.600 -0.009 0.000 0.950 426 E CA 0.851 57.240 56.400 -0.017 0.000 0.872 426 E CB -0.080 29.612 29.700 -0.013 0.000 0.877 426 E HN 0.739 nan 8.360 nan 0.000 0.470 427 G N 0.394 109.191 108.800 -0.004 0.000 2.797 427 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.211 427 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.211 427 G C 1.072 175.970 174.900 -0.003 0.000 1.236 427 G CA 0.625 45.723 45.100 -0.004 0.000 0.833 427 G HN 0.253 nan 8.290 nan 0.000 0.624 428 S N 0.199 115.897 115.700 -0.002 0.000 3.093 428 S HA 0.363 4.832 4.470 -0.001 0.000 0.251 428 S C -0.741 173.856 174.600 -0.005 0.000 0.905 428 S CA -0.581 57.616 58.200 -0.005 0.000 1.124 428 S CB -0.428 62.769 63.200 -0.004 0.000 1.124 428 S HN 0.261 nan 8.310 nan 0.000 0.574 429 N N 1.952 120.651 118.700 -0.001 0.000 2.405 429 N HA 0.230 4.969 4.740 -0.001 0.000 0.274 429 N C -1.797 173.720 175.510 0.012 0.000 1.170 429 N CA -0.574 52.477 53.050 0.002 0.000 0.848 429 N CB 1.982 40.480 38.487 0.018 0.000 1.629 429 N HN 0.426 nan 8.380 nan 0.000 0.481 430 K N -0.194 120.207 120.400 0.003 0.000 2.231 430 K HA 0.323 4.643 4.320 -0.001 0.000 0.275 430 K C -0.076 176.646 176.600 0.203 0.000 1.105 430 K CA -0.609 55.704 56.287 0.043 0.000 0.931 430 K CB 0.335 32.757 32.500 -0.130 0.000 1.296 430 K HN 0.256 nan 8.250 nan 0.000 0.446 431 V N 0.919 120.942 119.914 0.181 0.000 2.406 431 V HA 0.367 4.486 4.120 -0.001 0.000 0.272 431 V C -2.466 173.750 176.094 0.203 0.000 1.043 431 V CA -2.426 59.987 62.300 0.188 0.000 0.915 431 V CB 0.402 32.280 31.823 0.091 0.000 0.988 431 V HN 0.587 nan 8.190 nan 0.000 0.466 432 P HA -0.011 nan 4.420 nan 0.000 0.267 432 P C -0.469 176.862 177.300 0.051 0.000 1.175 432 P CA 0.422 63.532 63.100 0.016 0.000 0.763 432 P CB 0.401 32.091 31.700 -0.016 0.000 0.795 433 V N 3.213 123.166 119.914 0.065 0.000 2.357 433 V HA 0.104 4.223 4.120 -0.001 0.000 0.284 433 V C 0.209 176.420 176.094 0.195 0.000 1.018 433 V CA -0.658 61.731 62.300 0.147 0.000 0.841 433 V CB 1.229 33.160 31.823 0.180 0.000 0.991 433 V HN 0.539 nan 8.190 nan 0.000 0.437 434 D N 7.944 128.398 120.400 0.091 0.000 3.167 434 D HA -0.072 4.567 4.640 -0.001 0.000 0.232 434 D C -1.393 174.837 176.300 -0.116 0.000 1.231 434 D CA -0.780 53.221 54.000 0.000 0.000 0.845 434 D CB 1.224 42.025 40.800 0.002 0.000 1.157 434 D HN 0.250 nan 8.370 nan 0.000 0.576 435 P HA -0.176 nan 4.420 nan 0.000 0.219 435 P C 0.684 177.573 177.300 -0.686 0.000 1.145 435 P CA 1.711 64.166 63.100 -1.075 0.000 0.813 435 P CB 0.151 31.465 31.700 -0.644 0.000 0.771 436 A N -1.351 121.278 122.820 -0.319 0.000 2.208 436 A HA 0.019 4.338 4.320 -0.001 0.000 0.209 436 A C 1.752 179.261 177.584 -0.126 0.000 1.161 436 A CA 1.526 53.448 52.037 -0.191 0.000 0.782 436 A CB -0.984 17.941 19.000 -0.124 0.000 0.816 436 A HN 0.314 nan 8.150 nan 0.000 0.477 437 T N -5.373 109.120 114.554 -0.101 0.000 3.084 437 T HA 0.179 4.528 4.350 -0.001 0.000 0.270 437 T C 1.262 175.932 174.700 -0.051 0.000 1.008 437 T CA -0.131 61.933 62.100 -0.061 0.000 0.900 437 T CB -0.768 68.088 68.868 -0.021 0.000 1.084 437 T HN 0.424 nan 8.240 nan 0.000 0.538 438 Y N 2.208 122.404 120.300 -0.174 0.000 2.038 438 Y HA -0.318 4.231 4.550 -0.001 0.000 0.266 438 Y C 2.919 178.527 175.900 -0.486 0.000 1.220 438 Y CA 1.008 58.989 58.100 -0.198 0.000 1.107 438 Y CB -0.794 37.687 38.460 0.034 0.000 0.932 438 Y HN 0.481 nan 8.280 nan 0.000 0.500 439 G N -0.126 108.469 108.800 -0.342 0.000 2.547 439 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.221 439 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.221 439 G C 0.465 174.834 174.900 -0.885 0.000 1.140 439 G CA 0.942 45.457 45.100 -0.975 0.000 0.760 439 G HN 0.311 nan 8.290 nan 0.000 0.583 440 Q N -0.148 119.245 119.800 -0.679 0.000 2.299 440 Q HA 0.598 4.938 4.340 -0.001 0.000 0.246 440 Q C -1.214 174.195 176.000 -0.985 0.000 0.935 440 Q CA -0.251 55.119 55.803 -0.721 0.000 0.887 440 Q CB 1.062 29.467 28.738 -0.554 0.000 1.223 440 Q HN 0.294 nan 8.270 nan 0.000 0.439 441 F N -0.234 119.240 119.950 -0.794 0.000 2.613 441 F HA 0.335 4.861 4.527 -0.001 0.000 0.310 441 F C -1.004 174.510 175.800 -0.476 0.000 1.085 441 F CA -1.058 56.494 58.000 -0.747 0.000 0.945 441 F CB 1.523 39.796 39.000 -1.212 0.000 1.298 441 F HN 0.328 nan 8.300 nan 0.000 0.455 442 Y N 0.803 121.286 120.300 0.305 0.000 2.454 442 Y HA 0.326 4.875 4.550 -0.001 0.000 0.345 442 Y C 1.248 177.402 175.900 0.422 0.000 0.970 442 Y CA -0.559 57.758 58.100 0.362 0.000 1.204 442 Y CB 1.308 40.007 38.460 0.398 0.000 1.122 442 Y HN 0.804 nan 8.280 nan 0.000 0.514 443 G N 2.076 111.135 108.800 0.432 0.000 2.564 443 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 443 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 443 G C 1.332 176.407 174.900 0.291 0.000 1.120 443 G CA 0.870 46.201 45.100 0.385 0.000 0.752 443 G HN 0.852 nan 8.290 nan 0.000 0.558 444 G N -0.895 108.105 108.800 0.333 0.000 3.605 444 G HA2 0.449 4.408 3.960 -0.001 0.000 0.277 444 G HA3 0.449 4.408 3.960 -0.001 0.000 0.277 444 G C -0.525 174.507 174.900 0.220 0.000 1.093 444 G CA -0.256 44.972 45.100 0.213 0.000 0.821 444 G HN 0.222 nan 8.290 nan 0.000 0.532 445 D N -0.702 119.908 120.400 0.351 0.000 2.744 445 D HA 0.556 5.196 4.640 -0.001 0.000 0.304 445 D C -0.822 175.731 176.300 0.421 0.000 1.179 445 D CA -0.274 53.916 54.000 0.317 0.000 1.024 445 D CB 1.650 42.623 40.800 0.288 0.000 1.453 445 D HN -0.079 nan 8.370 nan 0.000 0.529 446 S N -0.259 115.634 115.700 0.323 0.000 2.500 446 S HA 0.646 5.116 4.470 -0.001 0.000 0.301 446 S C -1.163 173.700 174.600 0.439 0.000 1.092 446 S CA -0.621 57.821 58.200 0.403 0.000 1.030 446 S CB 1.000 64.313 63.200 0.189 0.000 1.031 446 S HN 0.258 nan 8.310 nan 0.000 0.483 447 Y N 0.833 121.399 120.300 0.443 0.000 2.621 447 Y HA 0.694 5.244 4.550 -0.001 0.000 0.334 447 Y C 0.044 176.164 175.900 0.366 0.000 1.074 447 Y CA -1.347 57.009 58.100 0.427 0.000 1.149 447 Y CB 0.978 39.765 38.460 0.546 0.000 1.302 447 Y HN 0.465 nan 8.280 nan 0.000 0.501 448 I N 2.555 123.445 120.570 0.533 0.000 2.619 448 I HA 0.477 4.646 4.170 -0.001 0.000 0.292 448 I C -1.369 175.079 176.117 0.551 0.000 1.100 448 I CA -0.815 60.751 61.300 0.444 0.000 1.043 448 I CB 2.513 40.689 38.000 0.293 0.000 1.239 448 I HN 0.494 nan 8.210 nan 0.000 0.420 449 I N 6.801 127.647 120.570 0.460 0.000 2.534 449 I HA 0.431 4.601 4.170 -0.001 0.000 0.288 449 I C -1.963 174.365 176.117 0.352 0.000 1.077 449 I CA -0.790 60.747 61.300 0.396 0.000 1.051 449 I CB 1.843 40.034 38.000 0.319 0.000 1.234 449 I HN 0.416 nan 8.210 nan 0.000 0.425 450 L N 8.966 130.411 121.223 0.370 0.000 2.265 450 L HA 0.500 4.840 4.340 -0.001 0.000 0.289 450 L C -1.800 175.184 176.870 0.191 0.000 1.033 450 L CA -0.325 54.691 54.840 0.292 0.000 0.814 450 L CB 0.840 43.164 42.059 0.442 0.000 1.203 450 L HN 0.668 nan 8.230 nan 0.000 0.423 451 Y N 4.647 124.941 120.300 -0.009 0.000 2.391 451 Y HA 0.523 5.074 4.550 0.000 0.000 0.341 451 Y C -0.839 174.990 175.900 -0.118 0.000 0.965 451 Y CA -0.688 57.370 58.100 -0.071 0.000 1.067 451 Y CB 1.458 39.853 38.460 -0.108 0.000 1.199 451 Y HN 0.742 nan 8.280 nan 0.000 0.450 452 N N 5.341 123.596 118.700 -0.741 0.000 2.469 452 N HA 0.242 4.981 4.740 -0.001 0.000 0.253 452 N C -1.122 174.022 175.510 -0.611 0.000 0.970 452 N CA -0.414 52.372 53.050 -0.441 0.000 0.940 452 N CB 0.597 38.952 38.487 -0.220 0.000 1.128 452 N HN 0.525 nan 8.380 nan 0.000 0.503 453 Y N 0.691 120.926 120.300 -0.108 0.000 2.117 453 Y HA -0.033 4.516 4.550 -0.002 0.000 0.380 453 Y C 1.481 177.432 175.900 0.085 0.000 1.241 453 Y CA 0.401 58.603 58.100 0.171 0.000 1.732 453 Y CB 0.560 39.212 38.460 0.320 0.000 1.453 453 Y HN 0.257 nan 8.280 nan 0.000 0.740 454 R N 1.808 122.535 120.500 0.378 0.000 3.220 454 R HA 0.130 4.470 4.340 -0.001 0.000 0.324 454 R C -0.976 175.487 176.300 0.272 0.000 1.283 454 R CA -0.070 56.165 56.100 0.225 0.000 1.387 454 R CB -0.407 29.997 30.300 0.172 0.000 1.413 454 R HN 0.734 nan 8.270 nan 0.000 0.610 461 Q N -0.986 118.977 119.800 0.271 0.000 2.552 461 Q HA 0.813 5.152 4.340 -0.001 0.000 0.289 461 Q C -1.041 175.092 176.000 0.221 0.000 1.097 461 Q CA -0.900 55.042 55.803 0.233 0.000 0.812 461 Q CB 3.270 32.068 28.738 0.100 0.000 1.460 461 Q HN 0.704 nan 8.270 nan 0.000 0.452 462 I N 0.218 120.833 120.570 0.074 0.000 2.827 462 I HA 0.508 4.677 4.170 -0.001 0.000 0.298 462 I C -1.963 174.064 176.117 -0.149 0.000 1.235 462 I CA -1.117 60.144 61.300 -0.064 0.000 1.021 462 I CB 1.895 39.786 38.000 -0.182 0.000 1.259 462 I HN 0.649 nan 8.210 nan 0.000 0.427 463 I N 6.566 127.037 120.570 -0.164 0.000 2.465 463 I HA 0.354 4.523 4.170 -0.001 0.000 0.291 463 I C -1.424 174.618 176.117 -0.126 0.000 1.014 463 I CA -0.457 60.802 61.300 -0.067 0.000 1.093 463 I CB 1.735 39.750 38.000 0.024 0.000 1.267 463 I HN 0.357 nan 8.210 nan 0.000 0.431 464 Y N 4.346 124.716 120.300 0.116 0.000 2.331 464 Y HA 0.286 4.835 4.550 -0.001 0.000 0.338 464 Y C 0.419 176.420 175.900 0.167 0.000 0.976 464 Y CA -0.855 57.315 58.100 0.116 0.000 1.137 464 Y CB 1.283 39.807 38.460 0.106 0.000 1.172 464 Y HN 0.490 nan 8.280 nan 0.000 0.478 465 N N 4.229 123.107 118.700 0.296 0.000 2.678 465 N HA 0.061 4.800 4.740 -0.001 0.000 0.231 465 N C -1.288 174.378 175.510 0.260 0.000 1.038 465 N CA -0.479 52.721 53.050 0.249 0.000 0.932 465 N CB 0.352 38.925 38.487 0.144 0.000 1.176 465 N HN 0.701 nan 8.380 nan 0.000 0.511 466 W N 3.733 125.104 121.300 0.120 0.000 2.358 466 W HA 0.210 4.869 4.660 -0.001 0.000 0.307 466 W C -0.544 176.014 176.519 0.065 0.000 1.203 466 W CA -0.395 56.958 57.345 0.013 0.000 1.279 466 W CB 0.716 30.089 29.460 -0.145 0.000 1.264 466 W HN 0.400 nan 8.180 nan 0.000 0.474 467 Q N 4.968 124.493 119.800 -0.459 0.000 2.425 467 Q HA 0.333 4.673 4.340 -0.001 0.000 0.254 467 Q C 0.639 176.164 176.000 -0.792 0.000 1.032 467 Q CA -0.590 54.980 55.803 -0.388 0.000 0.798 467 Q CB 1.416 30.021 28.738 -0.222 0.000 1.210 467 Q HN 0.675 nan 8.270 nan 0.000 0.491 468 G N 0.964 109.325 108.800 -0.730 0.000 2.562 468 G HA2 0.128 4.088 3.960 -0.001 0.000 0.233 468 G HA3 0.128 4.088 3.960 -0.001 0.000 0.233 468 G C 0.899 175.611 174.900 -0.314 0.000 1.266 468 G CA 0.207 44.914 45.100 -0.654 0.000 0.852 468 G HN 0.758 nan 8.290 nan 0.000 0.581 469 A N 1.100 123.784 122.820 -0.228 0.000 2.019 469 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 469 A C 1.943 179.494 177.584 -0.055 0.000 1.164 469 A CA 1.694 53.658 52.037 -0.121 0.000 0.644 469 A CB -0.086 18.875 19.000 -0.064 0.000 0.805 469 A HN 0.642 nan 8.150 nan 0.000 0.449 470 Q N -0.462 119.328 119.800 -0.016 0.000 2.175 470 Q HA 0.287 4.627 4.340 -0.001 0.000 0.225 470 Q C 0.219 176.227 176.000 0.013 0.000 0.837 470 Q CA 0.111 55.914 55.803 -0.000 0.000 1.032 470 Q CB 0.707 29.459 28.738 0.024 0.000 1.137 470 Q HN 0.361 nan 8.270 nan 0.000 0.483 471 S N 1.099 116.804 115.700 0.008 0.000 2.562 471 S HA 0.334 4.804 4.470 -0.001 0.000 0.275 471 S C 0.335 174.934 174.600 -0.002 0.000 1.281 471 S CA -0.554 57.662 58.200 0.026 0.000 1.045 471 S CB 0.584 63.809 63.200 0.042 0.000 0.962 471 S HN 0.368 nan 8.310 nan 0.000 0.503 472 T N 2.582 117.138 114.554 0.003 0.000 2.828 472 T HA 0.199 4.549 4.350 -0.001 0.000 0.290 472 T C 1.252 175.948 174.700 -0.007 0.000 1.019 472 T CA -0.488 61.608 62.100 -0.008 0.000 1.031 472 T CB 0.667 69.532 68.868 -0.006 0.000 1.001 472 T HN 0.801 nan 8.240 nan 0.000 0.531 473 Q N 0.891 120.684 119.800 -0.012 0.000 2.112 473 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 473 Q C 1.845 177.841 176.000 -0.005 0.000 0.987 473 Q CA 2.310 58.107 55.803 -0.011 0.000 0.858 473 Q CB -0.333 28.398 28.738 -0.012 0.000 0.905 473 Q HN 0.882 nan 8.270 nan 0.000 0.420 474 D N -0.343 120.055 120.400 -0.004 0.000 2.182 474 D HA -0.228 4.411 4.640 -0.001 0.000 0.201 474 D C 1.235 177.537 176.300 0.002 0.000 0.986 474 D CA 1.568 55.567 54.000 -0.002 0.000 0.847 474 D CB -0.258 40.540 40.800 -0.003 0.000 0.942 474 D HN 0.546 nan 8.370 nan 0.000 0.467 475 E N 0.420 120.625 120.200 0.007 0.000 2.042 475 E HA -0.054 4.296 4.350 -0.001 0.000 0.189 475 E C 2.577 179.190 176.600 0.021 0.000 0.974 475 E CA 0.669 57.079 56.400 0.018 0.000 0.806 475 E CB 0.104 29.823 29.700 0.030 0.000 0.769 475 E HN 0.111 nan 8.360 nan 0.000 0.451 476 V N 1.948 121.870 119.914 0.014 0.000 2.287 476 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 476 V C 2.436 178.535 176.094 0.007 0.000 1.053 476 V CA 2.012 64.317 62.300 0.009 0.000 1.027 476 V CB -1.003 30.813 31.823 -0.011 0.000 0.646 476 V HN 0.304 nan 8.190 nan 0.000 0.447 477 A N 0.174 122.995 122.820 0.002 0.000 1.883 477 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 477 A C 2.458 180.042 177.584 0.001 0.000 1.186 477 A CA 2.365 54.402 52.037 -0.001 0.000 0.624 477 A CB -0.926 18.072 19.000 -0.003 0.000 0.822 477 A HN 0.616 nan 8.150 nan 0.000 0.444 478 A N 0.253 123.075 122.820 0.002 0.000 1.883 478 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 478 A C 2.559 180.143 177.584 0.001 0.000 1.186 478 A CA 2.629 54.665 52.037 -0.001 0.000 0.624 478 A CB -1.162 17.838 19.000 0.000 0.000 0.822 478 A HN 1.141 nan 8.150 nan 0.000 0.444 479 S N 0.019 115.731 115.700 0.019 0.000 2.419 479 S HA 0.027 4.496 4.470 -0.001 0.000 0.235 479 S C 1.957 176.574 174.600 0.029 0.000 1.019 479 S CA 1.499 59.722 58.200 0.038 0.000 0.982 479 S CB -0.492 62.755 63.200 0.078 0.000 0.789 479 S HN 0.908 nan 8.310 nan 0.000 0.490 480 A N 1.693 124.523 122.820 0.017 0.000 1.898 480 A HA 0.281 4.600 4.320 -0.001 0.000 0.214 480 A C 2.205 179.787 177.584 -0.002 0.000 1.183 480 A CA 0.983 53.028 52.037 0.012 0.000 0.622 480 A CB -0.641 18.364 19.000 0.008 0.000 0.824 480 A HN 0.576 nan 8.150 nan 0.000 0.444 481 I N -0.192 120.372 120.570 -0.010 0.000 2.226 481 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 481 I C 2.235 178.331 176.117 -0.036 0.000 1.100 481 I CA 1.178 62.466 61.300 -0.020 0.000 1.374 481 I CB -0.354 37.634 38.000 -0.020 0.000 1.057 481 I HN 0.259 nan 8.210 nan 0.000 0.413 482 L N -0.058 121.137 121.223 -0.047 0.000 2.217 482 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 482 L C 2.552 179.361 176.870 -0.102 0.000 1.107 482 L CA 1.124 55.911 54.840 -0.089 0.000 0.783 482 L CB -0.782 41.211 42.059 -0.109 0.000 0.919 482 L HN 0.231 nan 8.230 nan 0.000 0.442 483 T N -0.095 114.428 114.554 -0.053 0.000 2.746 483 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 483 T C 2.032 176.709 174.700 -0.040 0.000 1.039 483 T CA 1.350 63.429 62.100 -0.035 0.000 1.142 483 T CB -0.149 68.728 68.868 0.014 0.000 0.866 483 T HN 0.446 nan 8.240 nan 0.000 0.444 484 A N 1.215 124.016 122.820 -0.033 0.000 1.897 484 A HA -0.087 4.233 4.320 -0.001 0.000 0.215 484 A C 2.274 179.834 177.584 -0.041 0.000 1.181 484 A CA 1.229 53.249 52.037 -0.028 0.000 0.620 484 A CB -0.573 18.415 19.000 -0.020 0.000 0.821 484 A HN 0.496 nan 8.150 nan 0.000 0.443 485 Q N -1.083 118.683 119.800 -0.055 0.000 2.119 485 Q HA -0.132 4.207 4.340 -0.001 0.000 0.201 485 Q C 2.037 177.989 176.000 -0.080 0.000 0.972 485 Q CA 1.340 57.105 55.803 -0.063 0.000 0.847 485 Q CB -0.273 28.423 28.738 -0.070 0.000 0.903 485 Q HN 0.583 nan 8.270 nan 0.000 0.433 486 L N 1.247 122.402 121.223 -0.113 0.000 2.027 486 L HA -0.183 4.157 4.340 -0.001 0.000 0.206 486 L C 1.868 178.698 176.870 -0.066 0.000 1.074 486 L CA 1.994 56.756 54.840 -0.131 0.000 0.745 486 L CB -0.664 41.268 42.059 -0.212 0.000 0.898 486 L HN 0.143 nan 8.230 nan 0.000 0.433 487 D N -0.411 119.962 120.400 -0.046 0.000 2.133 487 D HA -0.280 4.360 4.640 -0.001 0.000 0.195 487 D C 2.056 178.346 176.300 -0.017 0.000 0.997 487 D CA 1.577 55.565 54.000 -0.020 0.000 0.840 487 D CB 0.012 40.802 40.800 -0.015 0.000 0.947 487 D HN 0.624 nan 8.370 nan 0.000 0.452 488 E N 0.246 120.431 120.200 -0.024 0.000 2.017 488 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 488 E C 2.044 178.634 176.600 -0.016 0.000 0.997 488 E CA 1.240 57.629 56.400 -0.019 0.000 0.804 488 E CB -0.216 29.471 29.700 -0.022 0.000 0.757 488 E HN 0.390 nan 8.360 nan 0.000 0.448 489 E N -0.078 120.107 120.200 -0.024 0.000 2.147 489 E HA -0.215 4.135 4.350 -0.001 0.000 0.199 489 E C 1.134 177.730 176.600 -0.006 0.000 1.005 489 E CA 1.026 57.415 56.400 -0.019 0.000 0.810 489 E CB 0.028 29.708 29.700 -0.033 0.000 0.736 489 E HN 0.192 nan 8.360 nan 0.000 0.460 490 L N 0.206 121.428 121.223 -0.003 0.000 2.737 490 L HA 0.284 4.624 4.340 -0.001 0.000 0.236 490 L C 1.229 178.104 176.870 0.008 0.000 1.219 490 L CA 0.975 55.821 54.840 0.010 0.000 1.021 490 L CB 0.330 42.401 42.059 0.021 0.000 1.291 490 L HN 0.337 nan 8.230 nan 0.000 0.470 491 G N -0.900 107.902 108.800 0.003 0.000 2.184 491 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.264 491 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.264 491 G C 1.056 175.958 174.900 0.002 0.000 0.975 491 G CA 0.177 45.278 45.100 0.002 0.000 0.642 491 G HN 0.911 nan 8.290 nan 0.000 0.536 492 G N -1.006 107.795 108.800 0.002 0.000 2.273 492 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.280 492 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.280 492 G C 1.220 176.124 174.900 0.007 0.000 1.047 492 G CA 1.907 47.008 45.100 0.002 0.000 0.869 492 G HN 2.182 nan 8.290 nan 0.000 0.502 493 T N -2.843 111.719 114.554 0.012 0.000 3.039 493 T HA 0.301 4.650 4.350 -0.001 0.000 0.250 493 T C -0.376 174.341 174.700 0.029 0.000 1.052 493 T CA 0.598 62.709 62.100 0.018 0.000 1.125 493 T CB 0.074 68.953 68.868 0.017 0.000 0.908 493 T HN 0.471 nan 8.240 nan 0.000 0.473 494 P HA 0.396 nan 4.420 nan 0.000 0.272 494 P C -0.660 176.657 177.300 0.029 0.000 1.240 494 P CA -0.248 62.880 63.100 0.047 0.000 0.791 494 P CB 1.050 32.775 31.700 0.042 0.000 0.978 495 V N 1.889 121.820 119.914 0.029 0.000 2.427 495 V HA 0.209 4.328 4.120 -0.001 0.000 0.286 495 V C 0.659 176.732 176.094 -0.035 0.000 1.034 495 V CA -0.483 61.818 62.300 0.001 0.000 0.893 495 V CB 0.958 32.785 31.823 0.006 0.000 0.982 495 V HN 0.506 nan 8.190 nan 0.000 0.452 496 Q N 1.795 121.581 119.800 -0.024 0.000 2.260 496 Q HA 0.598 4.938 4.340 -0.001 0.000 0.242 496 Q C -0.246 175.740 176.000 -0.022 0.000 0.932 496 Q CA -0.178 55.610 55.803 -0.024 0.000 0.891 496 Q CB 1.657 30.394 28.738 -0.001 0.000 1.222 496 Q HN 0.745 nan 8.270 nan 0.000 0.453 497 S N 1.486 117.186 115.700 0.001 0.000 2.614 497 S HA 0.225 4.695 4.470 -0.001 0.000 0.259 497 S C -1.403 173.294 174.600 0.162 0.000 1.118 497 S CA -0.756 57.487 58.200 0.072 0.000 1.065 497 S CB 0.677 63.915 63.200 0.063 0.000 1.121 497 S HN 0.621 nan 8.310 nan 0.000 0.458 498 R N 3.745 124.310 120.500 0.107 0.000 2.234 498 R HA 0.618 4.957 4.340 -0.001 0.000 0.324 498 R C -0.524 175.821 176.300 0.075 0.000 1.054 498 R CA -0.273 55.880 56.100 0.089 0.000 0.912 498 R CB 0.682 31.007 30.300 0.041 0.000 1.030 498 R HN 0.510 nan 8.270 nan 0.000 0.455 499 V N 3.754 123.705 119.914 0.062 0.000 2.638 499 V HA 0.606 4.725 4.120 -0.001 0.000 0.306 499 V C -0.355 175.630 176.094 -0.181 0.000 1.052 499 V CA -0.852 61.444 62.300 -0.007 0.000 0.885 499 V CB 1.593 33.447 31.823 0.052 0.000 0.999 499 V HN 0.602 nan 8.190 nan 0.000 0.424 500 V N 2.597 122.380 119.914 -0.218 0.000 2.834 500 V HA 0.565 4.685 4.120 -0.001 0.000 0.313 500 V C 0.286 176.120 176.094 -0.433 0.000 1.060 500 V CA -0.607 61.475 62.300 -0.364 0.000 0.989 500 V CB 1.581 33.274 31.823 -0.216 0.000 1.041 500 V HN 1.242 nan 8.190 nan 0.000 0.459 501 Q N 1.489 120.919 119.800 -0.617 0.000 2.283 501 Q HA 0.336 4.676 4.340 -0.001 0.000 0.301 501 Q C 1.258 177.182 176.000 -0.127 0.000 1.063 501 Q CA 1.478 57.046 55.803 -0.392 0.000 0.952 501 Q CB 0.268 28.803 28.738 -0.339 0.000 1.166 501 Q HN 1.820 nan 8.270 nan 0.000 0.381 502 G N 3.572 112.372 108.800 -0.001 0.000 2.241 502 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.244 502 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.244 502 G C 0.236 175.126 174.900 -0.017 0.000 0.998 502 G CA 0.236 45.333 45.100 -0.004 0.000 0.621 502 G HN 0.581 nan 8.290 nan 0.000 0.519 503 K N 1.371 121.752 120.400 -0.032 0.000 2.699 503 K HA 0.360 4.680 4.320 -0.001 0.000 0.210 503 K C 0.134 176.723 176.600 -0.018 0.000 1.076 503 K CA -0.175 56.093 56.287 -0.032 0.000 1.109 503 K CB 0.732 33.204 32.500 -0.046 0.000 0.862 503 K HN 0.513 nan 8.250 nan 0.000 0.470 504 E N 2.017 122.219 120.200 0.003 0.000 2.384 504 E HA 0.091 4.441 4.350 -0.001 0.000 0.266 504 E C -2.311 174.264 176.600 -0.040 0.000 1.012 504 E CA -1.453 54.938 56.400 -0.015 0.000 0.901 504 E CB -0.028 29.665 29.700 -0.012 0.000 0.967 504 E HN 0.028 nan 8.360 nan 0.000 0.435 505 P HA 0.043 nan 4.420 nan 0.000 0.274 505 P C 0.120 177.406 177.300 -0.023 0.000 1.231 505 P CA -0.168 62.920 63.100 -0.020 0.000 0.790 505 P CB 0.958 32.670 31.700 0.020 0.000 0.951 506 A N 1.581 124.406 122.820 0.008 0.000 1.903 506 A HA -0.309 4.011 4.320 -0.001 0.000 0.219 506 A C 2.150 179.733 177.584 -0.001 0.000 1.191 506 A CA 2.430 54.468 52.037 0.002 0.000 0.638 506 A CB -1.961 17.048 19.000 0.014 0.000 0.823 506 A HN 0.814 nan 8.150 nan 0.000 0.451 507 H N -0.989 118.043 119.070 -0.064 0.000 2.270 507 H HA -0.113 4.442 4.556 -0.001 0.000 0.299 507 H C 1.918 177.116 175.328 -0.217 0.000 1.077 507 H CA 1.746 57.738 56.048 -0.093 0.000 1.294 507 H CB -0.226 29.538 29.762 0.003 0.000 1.371 507 H HN 0.345 nan 8.280 nan 0.000 0.491 508 L N 0.018 121.226 121.223 -0.024 0.000 2.129 508 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 508 L C 2.157 178.839 176.870 -0.314 0.000 1.087 508 L CA 1.708 56.298 54.840 -0.416 0.000 0.757 508 L CB -0.581 40.838 42.059 -1.066 0.000 0.896 508 L HN 0.428 nan 8.230 nan 0.000 0.434 509 M N -0.690 118.801 119.600 -0.181 0.000 2.476 509 M HA -0.056 4.423 4.480 -0.001 0.000 0.262 509 M C 2.074 178.323 176.300 -0.085 0.000 1.079 509 M CA 1.496 56.752 55.300 -0.073 0.000 1.104 509 M CB -0.538 32.036 32.600 -0.042 0.000 1.409 509 M HN 0.586 nan 8.290 nan 0.000 0.467 510 S N -1.751 113.811 115.700 -0.231 0.000 2.556 510 S HA 0.100 4.569 4.470 -0.001 0.000 0.216 510 S C 1.090 175.461 174.600 -0.383 0.000 0.970 510 S CA -0.172 57.880 58.200 -0.248 0.000 0.912 510 S CB -0.408 62.623 63.200 -0.281 0.000 0.790 510 S HN 0.300 nan 8.310 nan 0.000 0.504 511 L N 1.460 122.274 121.223 -0.682 0.000 2.737 511 L HA 0.350 4.690 4.340 -0.001 0.000 0.246 511 L C -0.248 176.056 176.870 -0.942 0.000 1.153 511 L CA 0.640 54.971 54.840 -0.849 0.000 0.920 511 L CB -1.555 39.904 42.059 -1.001 0.000 1.090 511 L HN 0.436 nan 8.230 nan 0.000 0.430 512 F N -1.945 117.985 119.950 -0.033 0.000 2.790 512 F HA 0.403 4.930 4.527 -0.000 0.000 0.371 512 F C 1.691 177.479 175.800 -0.020 0.000 1.293 512 F CA -0.154 57.838 58.000 -0.014 0.000 1.205 512 F CB 0.130 39.113 39.000 -0.028 0.000 1.047 512 F HN 0.033 nan 8.300 nan 0.000 0.510 513 G N 0.648 109.485 108.800 0.061 0.000 2.216 513 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.269 513 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.269 513 G C 1.331 176.249 174.900 0.031 0.000 0.981 513 G CA 0.589 45.711 45.100 0.037 0.000 0.658 513 G HN 1.368 nan 8.290 nan 0.000 0.539 514 G N -1.979 106.853 108.800 0.052 0.000 2.260 514 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.179 514 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.179 514 G C 0.317 175.242 174.900 0.042 0.000 1.002 514 G CA 0.641 45.762 45.100 0.034 0.000 0.677 514 G HN 0.856 nan 8.290 nan 0.000 0.486 515 K N 1.839 122.278 120.400 0.066 0.000 2.276 515 K HA 0.501 4.821 4.320 -0.001 0.000 0.259 515 K C -1.663 174.944 176.600 0.012 0.000 1.001 515 K CA -1.334 54.967 56.287 0.024 0.000 0.927 515 K CB 0.532 33.041 32.500 0.015 0.000 0.969 515 K HN 0.259 nan 8.250 nan 0.000 0.490 516 P HA 0.127 nan 4.420 nan 0.000 0.278 516 P C -0.906 176.288 177.300 -0.177 0.000 1.258 516 P CA -0.512 62.544 63.100 -0.073 0.000 0.811 516 P CB 0.731 32.385 31.700 -0.076 0.000 1.063 517 M N 2.246 121.740 119.600 -0.177 0.000 2.094 517 M HA 0.308 4.788 4.480 -0.001 0.000 0.348 517 M C -0.729 175.419 176.300 -0.253 0.000 1.267 517 M CA -0.502 54.614 55.300 -0.307 0.000 1.125 517 M CB -0.482 31.993 32.600 -0.209 0.000 1.527 517 M HN 0.179 nan 8.290 nan 0.000 0.447 518 I N 6.115 126.491 120.570 -0.323 0.000 2.396 518 I HA 0.306 4.475 4.170 -0.001 0.000 0.292 518 I C -0.463 175.400 176.117 -0.423 0.000 0.999 518 I CA -0.371 60.751 61.300 -0.298 0.000 1.310 518 I CB 1.177 38.983 38.000 -0.323 0.000 1.404 518 I HN 0.665 nan 8.210 nan 0.000 0.496 519 I N 6.891 127.282 120.570 -0.299 0.000 2.466 519 I HA 0.285 4.454 4.170 -0.001 0.000 0.279 519 I C -0.587 175.411 176.117 -0.199 0.000 1.033 519 I CA -0.504 60.635 61.300 -0.268 0.000 1.123 519 I CB 0.622 38.587 38.000 -0.059 0.000 1.237 519 I HN 0.447 nan 8.210 nan 0.000 0.460 520 Y N 4.234 124.479 120.300 -0.091 0.000 2.299 520 Y HA 0.298 4.847 4.550 -0.001 0.000 0.335 520 Y C 0.897 176.819 175.900 0.037 0.000 1.287 520 Y CA -0.761 57.284 58.100 -0.092 0.000 1.424 520 Y CB 0.756 39.090 38.460 -0.211 0.000 1.326 520 Y HN 0.369 nan 8.280 nan 0.000 0.567 521 K N 0.918 121.443 120.400 0.208 0.000 2.202 521 K HA 0.366 4.685 4.320 -0.001 0.000 0.264 521 K C 0.490 177.274 176.600 0.305 0.000 1.010 521 K CA 0.431 56.822 56.287 0.174 0.000 0.940 521 K CB 0.647 33.188 32.500 0.068 0.000 0.983 521 K HN 0.945 nan 8.250 nan 0.000 0.475 522 G N 0.115 109.050 108.800 0.225 0.000 2.645 522 G HA2 0.031 3.991 3.960 -0.001 0.000 0.239 522 G HA3 0.031 3.991 3.960 -0.001 0.000 0.239 522 G C 0.061 175.087 174.900 0.211 0.000 1.331 522 G CA -0.527 44.681 45.100 0.180 0.000 0.890 522 G HN 1.079 nan 8.290 nan 0.000 0.572 523 G N -3.312 105.443 108.800 -0.076 0.000 2.356 523 G HA2 0.644 4.604 3.960 -0.001 0.000 0.288 523 G HA3 0.644 4.604 3.960 -0.001 0.000 0.288 523 G C -0.059 174.701 174.900 -0.233 0.000 1.302 523 G CA 0.628 45.521 45.100 -0.344 0.000 0.887 523 G HN 2.510 nan 8.290 nan 0.000 0.521 524 T N -0.694 113.744 114.554 -0.193 0.000 2.776 524 T HA 0.476 4.826 4.350 -0.001 0.000 0.292 524 T C 0.975 175.643 174.700 -0.054 0.000 0.921 524 T CA 0.581 62.613 62.100 -0.113 0.000 1.038 524 T CB 0.574 69.386 68.868 -0.093 0.000 0.910 524 T HN 1.633 nan 8.240 nan 0.000 0.536 525 S N 3.237 118.911 115.700 -0.042 0.000 3.324 525 S HA 0.180 4.649 4.470 -0.001 0.000 0.229 525 S C 1.580 176.168 174.600 -0.020 0.000 1.417 525 S CA -0.926 57.261 58.200 -0.022 0.000 1.211 525 S CB -0.053 63.137 63.200 -0.017 0.000 1.157 525 S HN 0.720 nan 8.310 nan 0.000 0.491 526 R N 1.725 122.212 120.500 -0.022 0.000 2.703 526 R HA -0.252 4.088 4.340 -0.001 0.000 0.178 526 R C 0.111 176.402 176.300 -0.015 0.000 0.678 526 R CA 2.335 58.424 56.100 -0.018 0.000 0.708 526 R CB -1.092 29.201 30.300 -0.012 0.000 0.676 526 R HN 0.525 nan 8.270 nan 0.000 0.438 527 E N -1.516 118.676 120.200 -0.013 0.000 2.411 527 E HA 0.409 4.758 4.350 -0.001 0.000 0.228 527 E C 0.556 177.149 176.600 -0.013 0.000 1.169 527 E CA 0.606 56.999 56.400 -0.011 0.000 1.421 527 E CB 0.443 30.138 29.700 -0.009 0.000 1.333 527 E HN 0.520 nan 8.360 nan 0.000 0.434 528 G N -1.234 107.556 108.800 -0.016 0.000 4.469 528 G HA2 0.292 4.252 3.960 -0.001 0.000 0.183 528 G HA3 0.292 4.252 3.960 -0.001 0.000 0.183 528 G C 0.739 175.625 174.900 -0.024 0.000 0.797 528 G CA 0.310 45.400 45.100 -0.018 0.000 0.770 528 G HN 0.562 nan 8.290 nan 0.000 0.484 529 G N 0.306 109.089 108.800 -0.029 0.000 2.740 529 G HA2 0.013 3.973 3.960 -0.001 0.000 0.250 529 G HA3 0.013 3.973 3.960 -0.001 0.000 0.250 529 G C 0.012 174.875 174.900 -0.061 0.000 1.358 529 G CA 0.362 45.439 45.100 -0.038 0.000 0.897 529 G HN 1.110 nan 8.290 nan 0.000 0.567 530 Q N 0.677 120.431 119.800 -0.076 0.000 2.263 530 Q HA 0.458 4.798 4.340 -0.001 0.000 0.289 530 Q C 1.167 177.113 176.000 -0.091 0.000 1.061 530 Q CA 1.102 56.830 55.803 -0.125 0.000 0.927 530 Q CB 0.080 28.753 28.738 -0.109 0.000 1.154 530 Q HN 0.907 nan 8.270 nan 0.000 0.378 531 T N 1.549 116.040 114.554 -0.106 0.000 2.868 531 T HA 0.589 4.938 4.350 -0.001 0.000 0.292 531 T C -0.111 174.578 174.700 -0.019 0.000 1.028 531 T CA -0.392 61.681 62.100 -0.045 0.000 1.059 531 T CB 1.012 69.867 68.868 -0.022 0.000 0.991 531 T HN 0.701 nan 8.240 nan 0.000 0.531 532 A N 2.513 125.333 122.820 -0.000 0.000 2.320 532 A HA 0.537 4.857 4.320 -0.001 0.000 0.287 532 A C -0.653 176.945 177.584 0.023 0.000 1.181 532 A CA -1.405 50.637 52.037 0.009 0.000 0.831 532 A CB -0.611 18.390 19.000 0.002 0.000 1.102 532 A HN 0.747 nan 8.150 nan 0.000 0.513 533 P HA -0.281 nan 4.420 nan 0.000 0.216 533 P C 1.017 178.325 177.300 0.014 0.000 1.062 533 P CA 3.330 66.438 63.100 0.014 0.000 0.995 533 P CB 0.299 31.989 31.700 -0.017 0.000 0.762 534 A N -5.143 117.682 122.820 0.008 0.000 2.757 534 A HA 0.421 4.741 4.320 -0.001 0.000 0.124 534 A C 0.767 178.355 177.584 0.007 0.000 1.463 534 A CA 1.312 53.354 52.037 0.010 0.000 2.270 534 A CB -0.548 18.461 19.000 0.014 0.000 2.291 534 A HN 0.462 nan 8.150 nan 0.000 0.989 535 S N -2.632 113.073 115.700 0.008 0.000 4.147 535 S HA 0.181 4.650 4.470 -0.001 0.000 0.104 535 S C 0.010 174.616 174.600 0.009 0.000 0.835 535 S CA 1.646 59.850 58.200 0.006 0.000 1.039 535 S CB -1.102 62.101 63.200 0.006 0.000 0.602 535 S HN 2.476 nan 8.310 nan 0.000 0.742 536 T N 1.705 116.268 114.554 0.016 0.000 4.013 536 T HA 0.424 4.774 4.350 -0.001 0.000 0.431 536 T C -1.737 172.981 174.700 0.031 0.000 1.108 536 T CA -0.052 62.061 62.100 0.022 0.000 1.053 536 T CB 0.637 69.512 68.868 0.012 0.000 1.295 536 T HN 0.967 nan 8.240 nan 0.000 0.437 537 R N 3.011 123.551 120.500 0.067 0.000 2.855 537 R HA 0.955 5.295 4.340 -0.001 0.000 0.266 537 R C -1.814 174.584 176.300 0.163 0.000 1.034 537 R CA -1.180 54.971 56.100 0.085 0.000 0.944 537 R CB 1.656 32.014 30.300 0.097 0.000 1.219 537 R HN 0.423 nan 8.270 nan 0.000 0.474 538 L N 0.342 121.635 121.223 0.117 0.000 2.393 538 L HA 0.689 5.029 4.340 -0.001 0.000 0.260 538 L C -1.885 175.069 176.870 0.139 0.000 1.002 538 L CA -0.715 54.259 54.840 0.224 0.000 0.818 538 L CB 2.264 44.395 42.059 0.121 0.000 1.369 538 L HN 0.630 nan 8.230 nan 0.000 0.412 539 F N 1.843 121.804 119.950 0.019 0.000 2.556 539 F HA 0.511 5.037 4.527 -0.001 0.000 0.314 539 F C -0.202 175.395 175.800 -0.338 0.000 1.106 539 F CA -0.470 57.481 58.000 -0.082 0.000 0.911 539 F CB 1.936 40.908 39.000 -0.048 0.000 1.190 539 F HN 0.492 nan 8.300 nan 0.000 0.448 540 Q N 2.902 122.489 119.800 -0.356 0.000 2.398 540 Q HA 0.520 4.859 4.340 -0.001 0.000 0.251 540 Q C -1.585 174.156 176.000 -0.432 0.000 0.999 540 Q CA -0.410 54.844 55.803 -0.915 0.000 0.874 540 Q CB 1.236 29.583 28.738 -0.653 0.000 1.215 540 Q HN 0.576 nan 8.270 nan 0.000 0.470 541 V N 5.810 125.504 119.914 -0.366 0.000 2.334 541 V HA 0.443 4.562 4.120 -0.001 0.000 0.267 541 V C 0.070 176.119 176.094 -0.076 0.000 1.040 541 V CA -0.405 61.820 62.300 -0.125 0.000 0.866 541 V CB 0.955 32.752 31.823 -0.045 0.000 1.019 541 V HN 0.665 nan 8.190 nan 0.000 0.468 542 R N 3.606 124.074 120.500 -0.053 0.000 2.807 542 R HA 0.887 5.226 4.340 -0.001 0.000 0.276 542 R C -0.892 175.405 176.300 -0.004 0.000 0.979 542 R CA -0.359 55.734 56.100 -0.012 0.000 0.928 542 R CB 2.268 32.564 30.300 -0.007 0.000 1.191 542 R HN 0.723 nan 8.270 nan 0.000 0.471 543 A N 2.014 124.841 122.820 0.012 0.000 2.527 543 A HA 0.505 4.825 4.320 -0.001 0.000 0.293 543 A C -1.389 176.205 177.584 0.016 0.000 1.117 543 A CA -0.937 51.105 52.037 0.008 0.000 0.723 543 A CB 1.676 20.680 19.000 0.007 0.000 1.313 543 A HN 0.923 nan 8.150 nan 0.000 0.411 544 N N -0.791 117.913 118.700 0.007 0.000 2.813 544 N HA 0.422 5.161 4.740 -0.001 0.000 0.320 544 N C 0.802 176.314 175.510 0.004 0.000 1.315 544 N CA 0.104 53.159 53.050 0.007 0.000 0.871 544 N CB 0.251 38.736 38.487 -0.004 0.000 1.241 544 N HN 0.273 nan 8.380 nan 0.000 0.602 545 S N -0.598 115.102 115.700 -0.001 0.000 2.380 545 S HA -0.244 4.226 4.470 -0.001 0.000 0.229 545 S C 1.600 176.195 174.600 -0.009 0.000 1.050 545 S CA 1.931 60.127 58.200 -0.007 0.000 1.100 545 S CB -1.097 62.095 63.200 -0.014 0.000 0.984 545 S HN 0.791 nan 8.310 nan 0.000 0.434 546 A N 0.114 122.928 122.820 -0.010 0.000 2.261 546 A HA 0.499 4.818 4.320 -0.001 0.000 0.208 546 A C 1.705 179.284 177.584 -0.010 0.000 1.223 546 A CA 0.926 52.957 52.037 -0.011 0.000 0.833 546 A CB -1.111 17.882 19.000 -0.012 0.000 0.830 546 A HN 1.025 nan 8.150 nan 0.000 0.483 547 G N -1.463 107.333 108.800 -0.006 0.000 2.253 547 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.251 547 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.251 547 G C 0.649 175.546 174.900 -0.004 0.000 0.998 547 G CA 0.249 45.346 45.100 -0.005 0.000 0.621 547 G HN 1.798 nan 8.290 nan 0.000 0.524 548 A N 0.640 123.456 122.820 -0.006 0.000 2.566 548 A HA 0.505 4.825 4.320 -0.001 0.000 0.245 548 A C 0.737 178.318 177.584 -0.005 0.000 1.056 548 A CA 1.783 53.817 52.037 -0.005 0.000 0.757 548 A CB 0.065 19.060 19.000 -0.009 0.000 0.979 548 A HN 0.934 nan 8.150 nan 0.000 0.508 549 T N 3.522 118.073 114.554 -0.005 0.000 2.885 549 T HA 0.683 5.033 4.350 -0.001 0.000 0.285 549 T C -0.097 174.588 174.700 -0.026 0.000 1.019 549 T CA -0.537 61.555 62.100 -0.013 0.000 1.010 549 T CB 1.224 70.083 68.868 -0.015 0.000 1.022 549 T HN 0.720 nan 8.240 nan 0.000 0.466 550 R N 0.593 121.075 120.500 -0.031 0.000 2.725 550 R HA 0.754 5.093 4.340 -0.001 0.000 0.277 550 R C -1.396 174.881 176.300 -0.039 0.000 0.987 550 R CA -1.007 55.068 56.100 -0.042 0.000 0.901 550 R CB 2.213 32.494 30.300 -0.031 0.000 1.207 550 R HN 0.675 nan 8.270 nan 0.000 0.463 551 A N 2.355 125.157 122.820 -0.030 0.000 2.409 551 A HA 0.481 4.800 4.320 -0.001 0.000 0.300 551 A C -0.820 176.809 177.584 0.074 0.000 1.273 551 A CA -0.577 51.482 52.037 0.036 0.000 0.774 551 A CB 0.999 20.032 19.000 0.056 0.000 1.144 551 A HN 0.355 nan 8.150 nan 0.000 0.472 552 V N 2.291 122.210 119.914 0.009 0.000 2.427 552 V HA 0.293 4.412 4.120 -0.001 0.000 0.286 552 V C 0.459 176.451 176.094 -0.170 0.000 1.034 552 V CA -0.559 61.711 62.300 -0.051 0.000 0.893 552 V CB 1.550 33.343 31.823 -0.051 0.000 0.982 552 V HN 0.951 nan 8.190 nan 0.000 0.452 553 E N 3.453 123.462 120.200 -0.320 0.000 2.316 553 E HA 0.491 4.841 4.350 -0.001 0.000 0.275 553 E C -1.150 175.267 176.600 -0.305 0.000 1.029 553 E CA -0.220 55.791 56.400 -0.648 0.000 0.871 553 E CB 1.194 30.495 29.700 -0.664 0.000 1.022 553 E HN 0.517 nan 8.360 nan 0.000 0.418 554 V N 4.273 124.032 119.914 -0.257 0.000 3.102 554 V HA 0.292 4.412 4.120 -0.001 0.000 0.312 554 V C -0.194 175.858 176.094 -0.069 0.000 1.135 554 V CA -1.095 61.147 62.300 -0.097 0.000 1.022 554 V CB 1.672 33.487 31.823 -0.013 0.000 1.056 554 V HN 0.662 nan 8.190 nan 0.000 0.436 555 L N 4.057 125.266 121.223 -0.022 0.000 2.525 555 L HA 0.172 4.512 4.340 -0.001 0.000 0.278 555 L C -1.787 175.082 176.870 -0.001 0.000 1.218 555 L CA -0.674 54.160 54.840 -0.010 0.000 0.878 555 L CB 0.214 42.277 42.059 0.008 0.000 1.127 555 L HN 0.497 nan 8.230 nan 0.000 0.492 556 P HA 0.109 nan 4.420 nan 0.000 0.237 556 P C -0.868 176.419 177.300 -0.022 0.000 1.788 556 P CA 0.032 63.121 63.100 -0.017 0.000 1.061 556 P CB 0.061 31.751 31.700 -0.018 0.000 1.967 557 K N 0.613 121.005 120.400 -0.013 0.000 2.375 557 K HA 0.575 4.894 4.320 -0.001 0.000 0.249 557 K C 1.159 177.753 176.600 -0.008 0.000 0.942 557 K CA -0.763 55.524 56.287 0.001 0.000 0.806 557 K CB 1.997 34.510 32.500 0.021 0.000 1.227 557 K HN -0.080 nan 8.250 nan 0.000 0.430 558 A N 1.573 124.415 122.820 0.038 0.000 1.858 558 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 558 A C 1.864 179.482 177.584 0.055 0.000 1.190 558 A CA 2.075 54.168 52.037 0.094 0.000 0.617 558 A CB -1.230 17.887 19.000 0.196 0.000 0.827 558 A HN 0.921 nan 8.150 nan 0.000 0.443 559 G N -1.160 107.683 108.800 0.071 0.000 2.601 559 G HA2 0.103 4.063 3.960 -0.001 0.000 0.214 559 G HA3 0.103 4.063 3.960 -0.001 0.000 0.214 559 G C 1.064 176.000 174.900 0.059 0.000 1.132 559 G CA 1.102 46.249 45.100 0.080 0.000 0.761 559 G HN 0.888 nan 8.290 nan 0.000 0.550 560 A N -0.740 122.091 122.820 0.017 0.000 2.303 560 A HA 0.589 4.908 4.320 -0.001 0.000 0.217 560 A C 0.759 178.338 177.584 -0.008 0.000 1.205 560 A CA -0.213 51.853 52.037 0.050 0.000 0.875 560 A CB 0.237 19.290 19.000 0.087 0.000 0.910 560 A HN 0.232 nan 8.150 nan 0.000 0.501 561 L N 1.001 122.017 121.223 -0.344 0.000 2.453 561 L HA 0.293 4.633 4.340 -0.001 0.000 0.261 561 L C 0.260 176.897 176.870 -0.388 0.000 1.179 561 L CA 0.115 54.354 54.840 -1.003 0.000 0.813 561 L CB 0.391 41.445 42.059 -1.675 0.000 1.110 561 L HN 0.382 nan 8.230 nan 0.000 0.466 562 N N -0.527 117.952 118.700 -0.368 0.000 2.519 562 N HA 0.144 4.883 4.740 -0.001 0.000 0.286 562 N C 0.035 175.706 175.510 0.268 0.000 1.079 562 N CA -0.310 52.809 53.050 0.113 0.000 0.878 562 N CB 1.504 40.128 38.487 0.227 0.000 1.375 562 N HN 0.483 nan 8.380 nan 0.000 0.514 563 S N 2.127 118.030 115.700 0.339 0.000 2.484 563 S HA -0.133 4.337 4.470 -0.001 0.000 0.250 563 S C 1.241 175.965 174.600 0.205 0.000 0.995 563 S CA 0.747 59.165 58.200 0.363 0.000 0.967 563 S CB -0.200 63.163 63.200 0.272 0.000 0.752 563 S HN 0.737 nan 8.310 nan 0.000 0.517 564 N N 0.639 119.420 118.700 0.136 0.000 2.280 564 N HA 0.018 4.758 4.740 -0.001 0.000 0.192 564 N C -0.682 174.920 175.510 0.152 0.000 1.109 564 N CA 0.314 53.411 53.050 0.080 0.000 0.855 564 N CB 0.357 38.803 38.487 -0.068 0.000 0.974 564 N HN 0.279 nan 8.380 nan 0.000 0.482 565 D N -0.407 120.173 120.400 0.300 0.000 2.687 565 D HA 0.487 5.126 4.640 -0.001 0.000 0.264 565 D C -0.938 175.665 176.300 0.506 0.000 1.091 565 D CA -0.499 53.700 54.000 0.331 0.000 1.123 565 D CB 1.658 42.624 40.800 0.277 0.000 1.407 565 D HN 0.049 nan 8.370 nan 0.000 0.591 566 A N 0.219 123.279 122.820 0.400 0.000 2.342 566 A HA 0.734 5.053 4.320 -0.001 0.000 0.323 566 A C -1.243 176.652 177.584 0.518 0.000 1.125 566 A CA -0.516 51.800 52.037 0.466 0.000 0.785 566 A CB 0.564 19.688 19.000 0.206 0.000 1.221 566 A HN 0.417 nan 8.150 nan 0.000 0.463 567 F N 0.738 120.893 119.950 0.341 0.000 2.579 567 F HA 0.648 5.175 4.527 -0.001 0.000 0.324 567 F C -0.093 175.845 175.800 0.231 0.000 1.058 567 F CA -1.022 57.125 58.000 0.245 0.000 0.944 567 F CB 2.566 41.656 39.000 0.150 0.000 1.245 567 F HN 0.314 nan 8.300 nan 0.000 0.477 568 V N 3.003 123.120 119.914 0.338 0.000 2.531 568 V HA 0.363 4.483 4.120 -0.001 0.000 0.301 568 V C -0.884 175.357 176.094 0.246 0.000 1.034 568 V CA -0.685 61.746 62.300 0.218 0.000 0.865 568 V CB 2.118 33.946 31.823 0.008 0.000 0.995 568 V HN 0.549 nan 8.190 nan 0.000 0.424 569 L N 5.266 126.610 121.223 0.202 0.000 2.356 569 L HA 0.539 4.879 4.340 -0.001 0.000 0.264 569 L C -0.030 176.904 176.870 0.107 0.000 1.029 569 L CA -0.504 54.422 54.840 0.143 0.000 0.897 569 L CB 0.881 42.965 42.059 0.042 0.000 1.256 569 L HN 0.649 nan 8.230 nan 0.000 0.444 570 K N 2.058 122.512 120.400 0.090 0.000 2.227 570 K HA 0.298 4.617 4.320 -0.001 0.000 0.280 570 K C -0.298 176.320 176.600 0.029 0.000 1.041 570 K CA -0.147 56.157 56.287 0.028 0.000 0.905 570 K CB 1.273 33.779 32.500 0.010 0.000 1.068 570 K HN 0.297 nan 8.250 nan 0.000 0.470 571 T N 5.966 120.517 114.554 -0.005 0.000 3.428 571 T HA 0.318 4.668 4.350 -0.001 0.000 0.301 571 T C -2.594 172.096 174.700 -0.017 0.000 1.323 571 T CA -1.888 60.212 62.100 0.000 0.000 1.647 571 T CB 0.351 69.232 68.868 0.021 0.000 0.871 571 T HN 0.436 nan 8.240 nan 0.000 0.627 572 P HA -0.024 nan 4.420 nan 0.000 0.172 572 P C 0.425 177.715 177.300 -0.016 0.000 0.821 572 P CA 0.987 64.074 63.100 -0.023 0.000 1.150 572 P CB -0.281 31.410 31.700 -0.016 0.000 1.263 573 S N -0.052 115.633 115.700 -0.024 0.000 2.612 573 S HA 0.277 4.746 4.470 -0.001 0.000 0.096 573 S C -0.020 174.558 174.600 -0.037 0.000 0.601 573 S CA 0.383 58.574 58.200 -0.015 0.000 1.518 573 S CB -0.698 62.505 63.200 0.005 0.000 0.932 573 S HN 0.514 nan 8.310 nan 0.000 0.265 574 A N 0.591 123.371 122.820 -0.067 0.000 3.963 574 A HA 0.987 5.306 4.320 -0.001 0.000 0.283 574 A C -1.200 176.245 177.584 -0.231 0.000 1.085 574 A CA 0.275 52.212 52.037 -0.167 0.000 0.591 574 A CB 0.245 19.132 19.000 -0.187 0.000 1.632 574 A HN 1.843 nan 8.150 nan 0.000 0.761 575 A N -1.843 120.675 122.820 -0.503 0.000 2.606 575 A HA 0.598 4.917 4.320 -0.001 0.000 0.303 575 A C -1.717 175.500 177.584 -0.612 0.000 0.981 575 A CA -0.418 51.394 52.037 -0.375 0.000 0.742 575 A CB -0.324 18.566 19.000 -0.184 0.000 1.229 575 A HN 1.773 nan 8.150 nan 0.000 0.401 576 Y N -0.084 120.240 120.300 0.040 0.000 2.638 576 Y HA 0.765 5.314 4.550 -0.001 0.000 0.339 576 Y C -0.030 175.953 175.900 0.139 0.000 1.084 576 Y CA -0.901 57.266 58.100 0.112 0.000 1.068 576 Y CB 2.273 40.879 38.460 0.243 0.000 1.294 576 Y HN 0.689 nan 8.280 nan 0.000 0.480 577 L N 1.921 123.343 121.223 0.331 0.000 2.556 577 L HA 0.351 4.691 4.340 -0.001 0.000 0.243 577 L C -1.423 175.613 176.870 0.277 0.000 1.331 577 L CA -0.355 54.636 54.840 0.250 0.000 0.927 577 L CB 0.269 42.403 42.059 0.123 0.000 1.219 577 L HN 0.801 nan 8.230 nan 0.000 0.490 578 W N 3.898 125.306 121.300 0.181 0.000 2.264 578 W HA 0.281 4.940 4.660 -0.001 0.000 0.331 578 W C -0.563 175.984 176.519 0.047 0.000 1.364 578 W CA 0.326 57.699 57.345 0.046 0.000 1.253 578 W CB 0.972 30.487 29.460 0.090 0.000 1.215 578 W HN 0.170 nan 8.180 nan 0.000 0.561 579 V N 9.060 128.680 119.914 -0.490 0.000 2.443 579 V HA 0.679 4.799 4.120 -0.001 0.000 0.293 579 V C 0.441 176.018 176.094 -0.862 0.000 1.021 579 V CA -0.420 61.647 62.300 -0.389 0.000 0.848 579 V CB 0.630 32.328 31.823 -0.209 0.000 0.998 579 V HN 0.730 nan 8.190 nan 0.000 0.424 580 G N 4.267 112.695 108.800 -0.620 0.000 2.594 580 G HA2 0.299 4.259 3.960 -0.001 0.000 0.243 580 G HA3 0.299 4.259 3.960 -0.001 0.000 0.243 580 G C 0.855 175.619 174.900 -0.227 0.000 1.229 580 G CA 0.494 45.303 45.100 -0.485 0.000 0.843 580 G HN 0.847 nan 8.290 nan 0.000 0.578 581 T N 1.564 116.040 114.554 -0.130 0.000 2.607 581 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 581 T C 2.455 177.142 174.700 -0.022 0.000 1.049 581 T CA 1.994 64.055 62.100 -0.065 0.000 1.162 581 T CB -0.539 68.329 68.868 -0.001 0.000 0.863 581 T HN 0.650 nan 8.240 nan 0.000 0.424 582 G N 0.988 109.802 108.800 0.024 0.000 2.848 582 G HA2 0.351 4.311 3.960 -0.001 0.000 0.208 582 G HA3 0.351 4.311 3.960 -0.001 0.000 0.208 582 G C 0.506 175.433 174.900 0.045 0.000 1.152 582 G CA 0.299 45.425 45.100 0.044 0.000 0.789 582 G HN 0.737 nan 8.290 nan 0.000 0.531 583 A N 0.963 123.805 122.820 0.036 0.000 2.567 583 A HA 0.463 4.782 4.320 -0.001 0.000 0.240 583 A C 1.085 178.685 177.584 0.025 0.000 1.053 583 A CA 0.535 52.600 52.037 0.047 0.000 0.755 583 A CB 0.060 19.084 19.000 0.040 0.000 0.978 583 A HN 0.815 nan 8.150 nan 0.000 0.507 584 S N 1.862 117.582 115.700 0.033 0.000 2.707 584 S HA 0.352 4.822 4.470 -0.001 0.000 0.276 584 S C 0.810 175.417 174.600 0.012 0.000 1.179 584 S CA -0.327 57.885 58.200 0.020 0.000 0.992 584 S CB 0.809 64.023 63.200 0.024 0.000 1.030 584 S HN 0.667 nan 8.310 nan 0.000 0.554 585 E N 1.067 121.269 120.200 0.004 0.000 2.038 585 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 585 E C 2.459 179.060 176.600 0.002 0.000 1.000 585 E CA 1.651 58.051 56.400 -0.001 0.000 0.803 585 E CB -1.148 28.549 29.700 -0.004 0.000 0.750 585 E HN 0.813 nan 8.360 nan 0.000 0.448 586 A N 1.458 124.280 122.820 0.003 0.000 1.915 586 A HA -0.296 4.024 4.320 -0.001 0.000 0.220 586 A C 2.043 179.630 177.584 0.004 0.000 1.198 586 A CA 2.283 54.321 52.037 0.002 0.000 0.647 586 A CB -0.689 18.313 19.000 0.003 0.000 0.825 586 A HN 0.290 nan 8.150 nan 0.000 0.456 587 E N -0.615 119.593 120.200 0.013 0.000 2.208 587 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 587 E C 2.045 178.659 176.600 0.022 0.000 0.988 587 E CA 1.092 57.504 56.400 0.020 0.000 0.828 587 E CB -0.056 29.669 29.700 0.041 0.000 0.763 587 E HN 0.656 nan 8.360 nan 0.000 0.478 588 K N 0.190 120.600 120.400 0.016 0.000 1.985 588 K HA -0.093 4.227 4.320 -0.001 0.000 0.210 588 K C 2.336 178.937 176.600 0.002 0.000 1.047 588 K CA 1.567 57.860 56.287 0.010 0.000 0.932 588 K CB -0.371 32.127 32.500 -0.003 0.000 0.716 588 K HN -0.022 nan 8.250 nan 0.000 0.439 589 T N 0.474 115.026 114.554 -0.004 0.000 2.555 589 T HA -0.181 4.169 4.350 -0.001 0.000 0.264 589 T C 1.952 176.642 174.700 -0.017 0.000 1.083 589 T CA 1.952 64.046 62.100 -0.011 0.000 1.179 589 T CB -0.808 68.054 68.868 -0.010 0.000 0.863 589 T HN 0.546 nan 8.240 nan 0.000 0.412 590 G N 0.557 109.346 108.800 -0.017 0.000 2.499 590 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.221 590 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.221 590 G C 1.714 176.591 174.900 -0.038 0.000 1.109 590 G CA 1.114 46.196 45.100 -0.029 0.000 0.749 590 G HN 0.621 nan 8.290 nan 0.000 0.568 591 A N 0.151 122.959 122.820 -0.019 0.000 1.930 591 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 591 A C 2.323 179.885 177.584 -0.036 0.000 1.175 591 A CA 1.794 53.822 52.037 -0.014 0.000 0.627 591 A CB -0.290 18.729 19.000 0.032 0.000 0.815 591 A HN 0.458 nan 8.150 nan 0.000 0.443 592 Q N -0.795 118.987 119.800 -0.029 0.000 2.020 592 Q HA -0.130 4.209 4.340 -0.001 0.000 0.198 592 Q C 1.975 177.940 176.000 -0.057 0.000 0.974 592 Q CA 1.115 56.895 55.803 -0.038 0.000 0.829 592 Q CB -0.204 28.517 28.738 -0.027 0.000 0.894 592 Q HN 0.541 nan 8.270 nan 0.000 0.433 593 E N 0.946 121.114 120.200 -0.054 0.000 2.169 593 E HA -0.235 4.115 4.350 -0.001 0.000 0.202 593 E C 1.907 178.452 176.600 -0.091 0.000 1.016 593 E CA 0.869 57.231 56.400 -0.064 0.000 0.817 593 E CB -0.299 29.367 29.700 -0.057 0.000 0.736 593 E HN 0.309 nan 8.360 nan 0.000 0.462 594 L N 0.557 121.710 121.223 -0.117 0.000 2.141 594 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 594 L C 2.225 178.979 176.870 -0.193 0.000 1.094 594 L CA 1.088 55.821 54.840 -0.179 0.000 0.763 594 L CB -0.488 41.421 42.059 -0.251 0.000 0.908 594 L HN 0.152 nan 8.230 nan 0.000 0.437 595 L N -0.093 121.040 121.223 -0.149 0.000 2.005 595 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 595 L C 2.915 179.723 176.870 -0.103 0.000 1.072 595 L CA 1.338 56.101 54.840 -0.129 0.000 0.744 595 L CB -0.410 41.597 42.059 -0.086 0.000 0.895 595 L HN 0.237 nan 8.230 nan 0.000 0.433 596 R N -0.627 119.824 120.500 -0.082 0.000 2.113 596 R HA -0.197 4.142 4.340 -0.001 0.000 0.231 596 R C 2.150 178.406 176.300 -0.072 0.000 1.129 596 R CA 1.714 57.774 56.100 -0.068 0.000 0.915 596 R CB -1.149 29.117 30.300 -0.057 0.000 0.837 596 R HN 0.084 nan 8.270 nan 0.000 0.430 597 V N 1.237 121.105 119.914 -0.077 0.000 2.251 597 V HA -0.317 3.803 4.120 -0.001 0.000 0.259 597 V C 2.123 178.179 176.094 -0.063 0.000 1.078 597 V CA 2.187 64.446 62.300 -0.069 0.000 1.072 597 V CB -0.318 31.459 31.823 -0.077 0.000 0.681 597 V HN 0.376 nan 8.190 nan 0.000 0.454 598 L N -1.614 119.560 121.223 -0.083 0.000 2.638 598 L HA 0.303 4.643 4.340 -0.001 0.000 0.232 598 L C -0.061 176.760 176.870 -0.081 0.000 1.099 598 L CA 0.011 54.803 54.840 -0.080 0.000 0.883 598 L CB 0.432 42.434 42.059 -0.095 0.000 1.136 598 L HN 0.385 nan 8.230 nan 0.000 0.492 599 R N 0.083 120.533 120.500 -0.083 0.000 5.052 599 R HA 0.186 4.525 4.340 -0.001 0.000 0.374 599 R C -1.033 175.225 176.300 -0.070 0.000 0.885 599 R CA 0.695 56.754 56.100 -0.069 0.000 1.292 599 R CB -1.508 28.757 30.300 -0.059 0.000 1.929 599 R HN 0.207 nan 8.270 nan 0.000 0.717 600 A N 2.302 125.081 122.820 -0.068 0.000 2.630 600 A HA 0.328 4.648 4.320 -0.001 0.000 0.310 600 A C -1.662 175.882 177.584 -0.068 0.000 0.858 600 A CA -0.853 51.143 52.037 -0.070 0.000 0.598 600 A CB 0.570 19.523 19.000 -0.079 0.000 1.341 600 A HN 0.253 nan 8.150 nan 0.000 0.407 601 Q N 0.890 120.649 119.800 -0.068 0.000 2.325 601 Q HA 0.533 4.873 4.340 -0.001 0.000 0.262 601 Q C -2.080 173.875 176.000 -0.074 0.000 0.968 601 Q CA -1.436 54.331 55.803 -0.061 0.000 0.877 601 Q CB 1.222 29.928 28.738 -0.052 0.000 1.253 601 Q HN 0.588 nan 8.270 nan 0.000 0.448 602 P HA -0.065 nan 4.420 nan 0.000 0.296 602 P C -0.269 177.003 177.300 -0.047 0.000 1.358 602 P CA 0.022 63.100 63.100 -0.036 0.000 0.876 602 P CB 0.479 32.185 31.700 0.010 0.000 1.471 603 V N -1.962 117.972 119.914 0.034 0.000 4.911 603 V HA 0.005 4.124 4.120 -0.001 0.000 0.659 603 V C -0.576 175.595 176.094 0.128 0.000 1.968 603 V CA -0.455 61.895 62.300 0.085 0.000 3.229 603 V CB 0.131 32.060 31.823 0.177 0.000 0.706 603 V HN 0.408 nan 8.190 nan 0.000 0.593 604 Q N 1.342 121.180 119.800 0.064 0.000 3.836 604 Q HA -0.097 4.243 4.340 -0.001 0.000 0.390 604 Q C -0.019 175.980 176.000 -0.002 0.000 1.040 604 Q CA 0.838 56.658 55.803 0.029 0.000 1.322 604 Q CB 0.816 29.552 28.738 -0.004 0.000 1.002 604 Q HN 0.582 nan 8.270 nan 0.000 0.457 605 V N 1.075 120.971 119.914 -0.031 0.000 2.540 605 V HA 0.767 4.886 4.120 -0.001 0.000 0.302 605 V C -0.455 175.433 176.094 -0.344 0.000 1.035 605 V CA -0.361 61.844 62.300 -0.159 0.000 0.873 605 V CB 1.746 33.453 31.823 -0.193 0.000 0.992 605 V HN 0.782 nan 8.190 nan 0.000 0.428 606 A N 4.648 127.249 122.820 -0.366 0.000 2.252 606 A HA 0.649 4.968 4.320 -0.001 0.000 0.305 606 A C 0.068 177.259 177.584 -0.656 0.000 1.097 606 A CA -0.586 51.157 52.037 -0.489 0.000 0.849 606 A CB 0.712 19.533 19.000 -0.298 0.000 1.142 606 A HN 1.017 nan 8.150 nan 0.000 0.499 607 E N -0.356 119.397 120.200 -0.747 0.000 2.354 607 E HA 0.406 4.755 4.350 -0.001 0.000 0.269 607 E C 0.901 177.398 176.600 -0.171 0.000 1.036 607 E CA 0.554 56.624 56.400 -0.550 0.000 0.876 607 E CB 0.294 29.695 29.700 -0.500 0.000 1.009 607 E HN 1.558 nan 8.360 nan 0.000 0.416 608 G N 2.886 111.697 108.800 0.018 0.000 2.143 608 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.249 608 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.249 608 G C 0.040 174.957 174.900 0.028 0.000 0.981 608 G CA 0.401 45.544 45.100 0.072 0.000 0.665 608 G HN 0.975 nan 8.290 nan 0.000 0.528 609 S N -0.394 115.289 115.700 -0.029 0.000 2.584 609 S HA 0.440 4.910 4.470 -0.001 0.000 0.189 609 S C -0.577 173.966 174.600 -0.096 0.000 0.869 609 S CA -0.091 58.086 58.200 -0.038 0.000 1.097 609 S CB 0.458 63.623 63.200 -0.058 0.000 1.677 609 S HN 0.845 nan 8.310 nan 0.000 0.460 610 E N 0.650 120.794 120.200 -0.092 0.000 2.166 610 E HA 0.572 4.922 4.350 -0.001 0.000 0.275 610 E C -2.877 173.642 176.600 -0.136 0.000 0.941 610 E CA -2.247 53.983 56.400 -0.282 0.000 0.784 610 E CB 0.173 29.424 29.700 -0.749 0.000 1.115 610 E HN 0.058 nan 8.360 nan 0.000 0.399 611 P HA -0.102 nan 4.420 nan 0.000 0.271 611 P C 0.280 177.624 177.300 0.073 0.000 1.197 611 P CA 0.209 63.302 63.100 -0.011 0.000 0.777 611 P CB 0.503 32.201 31.700 -0.004 0.000 0.827 612 D N 0.617 121.110 120.400 0.155 0.000 2.347 612 D HA -0.031 4.609 4.640 -0.001 0.000 0.215 612 D C 1.503 177.927 176.300 0.206 0.000 0.976 612 D CA 1.007 55.148 54.000 0.235 0.000 0.884 612 D CB 0.052 40.950 40.800 0.163 0.000 0.915 612 D HN 0.530 nan 8.370 nan 0.000 0.526 613 G N -0.306 108.577 108.800 0.138 0.000 3.277 613 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.243 613 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.243 613 G C 0.846 175.775 174.900 0.047 0.000 1.107 613 G CA -0.299 44.886 45.100 0.142 0.000 0.771 613 G HN 0.143 nan 8.290 nan 0.000 0.544 614 F N -0.411 119.302 119.950 -0.396 0.000 2.317 614 F HA 0.253 4.780 4.527 -0.001 0.000 0.290 614 F C 1.838 177.374 175.800 -0.441 0.000 1.075 614 F CA 0.221 57.701 58.000 -0.867 0.000 1.380 614 F CB -0.015 38.291 39.000 -1.156 0.000 1.093 614 F HN 0.172 nan 8.300 nan 0.000 0.524 615 W N 1.361 122.777 121.300 0.194 0.000 2.525 615 W HA -0.033 4.627 4.660 -0.001 0.000 0.259 615 W C 2.130 178.644 176.519 -0.009 0.000 1.253 615 W CA 0.758 58.174 57.345 0.118 0.000 1.262 615 W CB -0.130 29.407 29.460 0.128 0.000 1.122 615 W HN 0.088 nan 8.180 nan 0.000 0.607 616 E N 0.108 120.414 120.200 0.175 0.000 2.122 616 E HA -0.099 4.251 4.350 -0.001 0.000 0.190 616 E C 2.362 178.986 176.600 0.040 0.000 0.977 616 E CA 0.810 57.274 56.400 0.108 0.000 0.820 616 E CB -0.271 29.494 29.700 0.108 0.000 0.770 616 E HN 0.203 nan 8.360 nan 0.000 0.462 617 A N 1.396 124.201 122.820 -0.025 0.000 1.940 617 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 617 A C 2.103 179.644 177.584 -0.073 0.000 1.176 617 A CA 1.144 53.153 52.037 -0.048 0.000 0.631 617 A CB -0.558 18.387 19.000 -0.092 0.000 0.814 617 A HN 0.154 nan 8.150 nan 0.000 0.446 618 L N -1.080 120.079 121.223 -0.108 0.000 2.492 618 L HA 0.152 4.492 4.340 -0.001 0.000 0.223 618 L C 1.591 178.470 176.870 0.015 0.000 1.132 618 L CA 0.350 55.155 54.840 -0.058 0.000 0.850 618 L CB -0.689 41.338 42.059 -0.054 0.000 0.966 618 L HN 0.550 nan 8.230 nan 0.000 0.454 619 G N 0.782 109.604 108.800 0.038 0.000 2.366 619 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.299 619 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.299 619 G C 0.659 175.588 174.900 0.048 0.000 1.020 619 G CA 0.430 45.557 45.100 0.046 0.000 1.026 619 G HN 0.561 nan 8.290 nan 0.000 0.512 620 G N -1.746 107.094 108.800 0.066 0.000 2.509 620 G HA2 0.454 4.414 3.960 -0.001 0.000 0.175 620 G HA3 0.454 4.414 3.960 -0.001 0.000 0.175 620 G C 0.574 175.474 174.900 -0.000 0.000 1.539 620 G CA 1.112 46.233 45.100 0.035 0.000 0.665 620 G HN 0.887 nan 8.290 nan 0.000 1.105 621 K N -2.208 118.173 120.400 -0.031 0.000 2.123 621 K HA 0.288 4.607 4.320 -0.001 0.000 0.377 621 K C 0.364 176.761 176.600 -0.339 0.000 1.394 621 K CA 0.799 56.991 56.287 -0.158 0.000 1.760 621 K CB -0.847 31.593 32.500 -0.101 0.000 1.553 621 K HN 1.751 nan 8.250 nan 0.000 0.311 622 A N -0.036 122.672 122.820 -0.186 0.000 5.091 622 A HA 0.431 4.751 4.320 -0.001 0.000 0.421 622 A C -1.099 176.453 177.584 -0.053 0.000 1.920 622 A CA 0.388 52.325 52.037 -0.166 0.000 0.559 622 A CB -1.496 17.099 19.000 -0.675 0.000 2.320 622 A HN 1.863 nan 8.150 nan 0.000 0.416 623 A N -2.145 120.696 122.820 0.034 0.000 2.908 623 A HA 0.539 4.858 4.320 -0.001 0.000 0.462 623 A C -0.324 177.283 177.584 0.037 0.000 0.888 623 A CA 0.868 52.877 52.037 -0.047 0.000 0.575 623 A CB -2.154 16.811 19.000 -0.059 0.000 2.534 623 A HN 2.632 nan 8.150 nan 0.000 0.420 624 Y N 0.057 120.338 120.300 -0.032 0.000 2.914 624 Y HA 0.883 5.433 4.550 -0.001 0.000 0.324 624 Y C 0.611 176.482 175.900 -0.047 0.000 1.280 624 Y CA -1.408 56.664 58.100 -0.047 0.000 1.133 624 Y CB 0.579 38.992 38.460 -0.079 0.000 1.395 624 Y HN 0.468 nan 8.280 nan 0.000 0.645 625 R N 1.236 121.833 120.500 0.161 0.000 2.272 625 R HA 0.408 4.748 4.340 -0.001 0.000 0.334 625 R C -0.782 175.531 176.300 0.021 0.000 1.117 625 R CA 0.004 56.120 56.100 0.026 0.000 0.966 625 R CB 0.516 30.816 30.300 0.001 0.000 1.049 625 R HN 0.764 nan 8.270 nan 0.000 0.477 626 T N 0.655 115.156 114.554 -0.088 0.000 2.853 626 T HA 0.533 4.883 4.350 -0.001 0.000 0.311 626 T C -1.577 173.106 174.700 -0.027 0.000 1.307 626 T CA -0.538 61.520 62.100 -0.070 0.000 1.019 626 T CB 1.655 70.407 68.868 -0.194 0.000 1.264 626 T HN 0.638 nan 8.240 nan 0.000 0.497 627 S N 2.676 118.389 115.700 0.022 0.000 2.608 627 S HA 0.447 4.916 4.470 -0.001 0.000 0.285 627 S C -2.857 171.813 174.600 0.116 0.000 1.108 627 S CA -0.849 57.407 58.200 0.092 0.000 0.858 627 S CB 1.052 64.363 63.200 0.185 0.000 1.077 627 S HN 0.444 nan 8.310 nan 0.000 0.450 628 P HA -0.126 nan 4.420 nan 0.000 0.218 628 P C 1.475 178.874 177.300 0.165 0.000 1.146 628 P CA 1.185 64.358 63.100 0.122 0.000 0.820 628 P CB 0.084 31.850 31.700 0.111 0.000 0.778 629 R N -0.278 120.366 120.500 0.240 0.000 2.080 629 R HA 0.066 4.406 4.340 -0.001 0.000 0.222 629 R C 2.161 178.660 176.300 0.331 0.000 1.107 629 R CA 1.227 57.531 56.100 0.340 0.000 0.980 629 R CB -1.500 29.096 30.300 0.493 0.000 0.879 629 R HN 0.116 nan 8.270 nan 0.000 0.439 630 L N 0.427 121.769 121.223 0.198 0.000 2.127 630 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 630 L C 1.850 178.738 176.870 0.031 0.000 1.089 630 L CA 1.500 56.292 54.840 -0.079 0.000 0.757 630 L CB -0.242 41.652 42.059 -0.275 0.000 0.899 630 L HN 0.176 nan 8.230 nan 0.000 0.434 631 K N -0.565 119.884 120.400 0.081 0.000 2.487 631 K HA -0.032 4.288 4.320 -0.001 0.000 0.192 631 K C -0.016 176.635 176.600 0.085 0.000 1.027 631 K CA -0.021 56.315 56.287 0.081 0.000 1.054 631 K CB -0.035 32.512 32.500 0.079 0.000 0.824 631 K HN 0.128 nan 8.250 nan 0.000 0.510 632 D N 1.695 122.164 120.400 0.115 0.000 2.339 632 D HA 0.004 4.643 4.640 -0.001 0.000 0.241 632 D C 0.402 176.761 176.300 0.099 0.000 1.183 632 D CA -0.245 53.820 54.000 0.110 0.000 0.859 632 D CB 0.794 41.678 40.800 0.141 0.000 1.067 632 D HN 0.032 nan 8.370 nan 0.000 0.484 633 K N 1.906 122.346 120.400 0.066 0.000 2.546 633 K HA 0.072 4.392 4.320 -0.001 0.000 0.198 633 K C 0.187 176.814 176.600 0.045 0.000 1.028 633 K CA 0.232 56.550 56.287 0.052 0.000 1.150 633 K CB 0.144 32.661 32.500 0.029 0.000 0.876 633 K HN 0.185 nan 8.250 nan 0.000 0.508 634 K N 0.240 120.673 120.400 0.055 0.000 2.438 634 K HA 0.208 4.528 4.320 -0.001 0.000 0.205 634 K C 1.171 177.792 176.600 0.035 0.000 1.033 634 K CA -0.194 56.112 56.287 0.032 0.000 1.089 634 K CB 0.362 32.877 32.500 0.026 0.000 0.857 634 K HN 0.061 nan 8.250 nan 0.000 0.522 635 M N 1.308 120.955 119.600 0.078 0.000 2.202 635 M HA -0.142 4.337 4.480 -0.001 0.000 0.262 635 M C -0.341 175.984 176.300 0.041 0.000 1.063 635 M CA 1.732 57.093 55.300 0.102 0.000 1.097 635 M CB 0.022 32.736 32.600 0.190 0.000 1.382 635 M HN 0.047 nan 8.290 nan 0.000 0.413 636 D N 0.852 121.266 120.400 0.023 0.000 2.911 636 D HA 0.131 4.770 4.640 -0.001 0.000 0.233 636 D C 0.558 176.819 176.300 -0.065 0.000 1.134 636 D CA 0.572 54.565 54.000 -0.011 0.000 1.011 636 D CB -0.011 40.788 40.800 -0.002 0.000 1.174 636 D HN 0.464 nan 8.370 nan 0.000 0.440 637 A N -0.155 122.598 122.820 -0.112 0.000 1.633 637 A HA 0.058 4.377 4.320 -0.001 0.000 0.212 637 A C 0.382 177.707 177.584 -0.433 0.000 1.823 637 A CA -0.154 51.733 52.037 -0.250 0.000 1.343 637 A CB 0.647 19.501 19.000 -0.244 0.000 1.309 637 A HN 0.259 nan 8.150 nan 0.000 0.404 638 H N 1.155 120.079 119.070 -0.243 0.000 2.448 638 H HA 0.363 4.918 4.556 -0.001 0.000 0.237 638 H C -2.913 172.331 175.328 -0.140 0.000 1.391 638 H CA -2.069 53.782 56.048 -0.328 0.000 1.477 638 H CB 0.655 29.974 29.762 -0.738 0.000 1.520 638 H HN 0.284 nan 8.280 nan 0.000 0.502 639 P HA 0.093 nan 4.420 nan 0.000 0.269 639 P C -2.535 174.755 177.300 -0.017 0.000 1.209 639 P CA -1.296 61.808 63.100 0.008 0.000 0.776 639 P CB 0.207 31.904 31.700 -0.006 0.000 0.876 640 P HA 0.227 nan 4.420 nan 0.000 0.269 640 P C -0.350 176.846 177.300 -0.173 0.000 1.209 640 P CA 0.238 63.178 63.100 -0.267 0.000 0.776 640 P CB 0.601 31.867 31.700 -0.722 0.000 0.876 641 R N 1.220 121.656 120.500 -0.106 0.000 2.686 641 R HA 0.631 4.970 4.340 -0.001 0.000 0.283 641 R C -1.143 174.953 176.300 -0.340 0.000 0.978 641 R CA -1.040 54.923 56.100 -0.227 0.000 0.897 641 R CB 1.624 31.846 30.300 -0.130 0.000 1.192 641 R HN 0.301 nan 8.270 nan 0.000 0.457 642 L N 3.158 124.061 121.223 -0.534 0.000 2.313 642 L HA 0.582 4.921 4.340 -0.001 0.000 0.283 642 L C -1.593 174.940 176.870 -0.561 0.000 1.013 642 L CA -0.196 54.437 54.840 -0.345 0.000 0.816 642 L CB 0.954 42.888 42.059 -0.208 0.000 1.236 642 L HN 0.465 nan 8.230 nan 0.000 0.419 643 F N 3.436 123.428 119.950 0.071 0.000 2.546 643 F HA 0.787 5.314 4.527 -0.001 0.000 0.320 643 F C 0.291 176.131 175.800 0.068 0.000 1.076 643 F CA -0.716 57.310 58.000 0.043 0.000 0.928 643 F CB 1.932 40.946 39.000 0.023 0.000 1.189 643 F HN 0.555 nan 8.300 nan 0.000 0.465 644 A N 1.449 124.385 122.820 0.193 0.000 2.271 644 A HA 0.663 4.982 4.320 -0.001 0.000 0.317 644 A C -1.269 176.356 177.584 0.067 0.000 1.245 644 A CA -0.505 51.612 52.037 0.133 0.000 0.857 644 A CB 0.174 19.222 19.000 0.080 0.000 1.175 644 A HN 0.871 nan 8.150 nan 0.000 0.512 645 C N 2.304 121.650 119.300 0.077 0.000 2.291 645 C HA 0.755 5.215 4.460 -0.001 0.000 0.322 645 C C 0.602 175.599 174.990 0.011 0.000 1.205 645 C CA -0.627 58.351 59.018 -0.066 0.000 1.495 645 C CB -0.440 27.377 27.740 0.127 0.000 2.127 645 C HN 0.861 nan 8.230 nan 0.000 0.452 646 S N 1.742 117.378 115.700 -0.107 0.000 2.570 646 S HA 0.545 5.015 4.470 -0.001 0.000 0.286 646 S C 0.054 174.666 174.600 0.019 0.000 1.099 646 S CA -0.617 57.595 58.200 0.020 0.000 0.913 646 S CB 0.849 64.062 63.200 0.022 0.000 1.085 646 S HN 0.892 nan 8.310 nan 0.000 0.480 647 N N 1.929 120.703 118.700 0.125 0.000 2.338 647 N HA 0.173 4.913 4.740 -0.001 0.000 0.251 647 N C 0.939 176.497 175.510 0.080 0.000 1.199 647 N CA -0.532 52.603 53.050 0.141 0.000 0.879 647 N CB 0.120 38.736 38.487 0.214 0.000 1.159 647 N HN 0.624 nan 8.380 nan 0.000 0.514 648 K N 1.100 121.533 120.400 0.055 0.000 2.283 648 K HA -0.091 4.228 4.320 -0.001 0.000 0.202 648 K C 1.614 178.234 176.600 0.033 0.000 1.048 648 K CA 1.153 57.465 56.287 0.042 0.000 0.948 648 K CB -0.378 32.144 32.500 0.036 0.000 0.742 648 K HN 0.563 nan 8.250 nan 0.000 0.458 649 I N -3.756 116.832 120.570 0.030 0.000 3.883 649 I HA 0.423 4.593 4.170 -0.001 0.000 0.326 649 I C 1.001 177.136 176.117 0.029 0.000 1.283 649 I CA 0.220 61.535 61.300 0.024 0.000 1.161 649 I CB 0.588 38.597 38.000 0.016 0.000 1.012 649 I HN 0.310 nan 8.210 nan 0.000 0.421 650 G N 2.154 110.978 108.800 0.040 0.000 2.218 650 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 650 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 650 G C 0.260 175.192 174.900 0.054 0.000 0.994 650 G CA -0.004 45.121 45.100 0.042 0.000 0.637 650 G HN 0.620 nan 8.290 nan 0.000 0.505 651 R N -0.870 119.669 120.500 0.065 0.000 2.795 651 R HA 0.738 5.078 4.340 -0.001 0.000 0.275 651 R C -0.885 175.497 176.300 0.137 0.000 0.981 651 R CA -1.158 54.997 56.100 0.091 0.000 0.917 651 R CB 1.390 31.729 30.300 0.064 0.000 1.202 651 R HN 0.179 nan 8.270 nan 0.000 0.469 652 F N 2.493 122.450 119.950 0.011 0.000 2.456 652 F HA 0.391 4.918 4.527 -0.001 0.000 0.358 652 F C -0.201 175.607 175.800 0.014 0.000 1.095 652 F CA -0.081 57.927 58.000 0.013 0.000 1.216 652 F CB 1.132 40.136 39.000 0.008 0.000 1.125 652 F HN 0.393 nan 8.300 nan 0.000 0.549 653 V N 5.314 124.912 119.914 -0.526 0.000 3.049 653 V HA 0.656 4.775 4.120 -0.001 0.000 0.309 653 V C -1.026 174.760 176.094 -0.513 0.000 1.148 653 V CA -1.037 61.037 62.300 -0.378 0.000 0.990 653 V CB 1.939 33.663 31.823 -0.166 0.000 1.039 653 V HN 0.658 nan 8.190 nan 0.000 0.430 654 I N 2.038 122.426 120.570 -0.304 0.000 2.436 654 I HA 0.591 4.760 4.170 -0.001 0.000 0.289 654 I C -0.403 175.695 176.117 -0.032 0.000 1.010 654 I CA -0.338 60.851 61.300 -0.185 0.000 1.098 654 I CB 2.037 39.933 38.000 -0.173 0.000 1.266 654 I HN 0.752 nan 8.210 nan 0.000 0.434 655 E N 4.824 125.044 120.200 0.033 0.000 2.176 655 E HA 0.254 4.603 4.350 -0.001 0.000 0.267 655 E C -0.811 175.851 176.600 0.104 0.000 0.893 655 E CA -0.675 55.759 56.400 0.057 0.000 0.761 655 E CB 2.475 32.184 29.700 0.014 0.000 1.133 655 E HN 0.522 nan 8.360 nan 0.000 0.409 656 E N 2.103 122.354 120.200 0.086 0.000 2.383 656 E HA 0.090 4.439 4.350 -0.001 0.000 0.264 656 E C -0.910 175.606 176.600 -0.141 0.000 1.050 656 E CA -0.358 55.976 56.400 -0.109 0.000 0.896 656 E CB 0.826 30.460 29.700 -0.109 0.000 0.982 656 E HN 0.138 nan 8.360 nan 0.000 0.424 657 V N 7.103 126.874 119.914 -0.237 0.000 2.304 657 V HA 0.226 4.346 4.120 -0.001 0.000 0.262 657 V C -1.972 174.034 176.094 -0.147 0.000 1.061 657 V CA -1.426 60.784 62.300 -0.150 0.000 0.872 657 V CB 0.270 32.007 31.823 -0.143 0.000 1.077 657 V HN 0.763 nan 8.190 nan 0.000 0.480 658 P HA 0.435 nan 4.420 nan 0.000 0.274 658 P C 0.659 177.913 177.300 -0.077 0.000 1.260 658 P CA 0.948 63.999 63.100 -0.081 0.000 0.793 658 P CB 0.420 32.089 31.700 -0.051 0.000 1.048 659 G N -0.259 108.502 108.800 -0.065 0.000 2.698 659 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.233 659 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.233 659 G C -0.885 173.970 174.900 -0.076 0.000 1.352 659 G CA -0.647 44.418 45.100 -0.058 0.000 0.879 659 G HN 0.565 nan 8.290 nan 0.000 0.567 660 E N 0.097 120.257 120.200 -0.067 0.000 2.259 660 E HA 0.365 4.714 4.350 -0.001 0.000 0.281 660 E C 0.549 177.078 176.600 -0.118 0.000 1.027 660 E CA -0.551 55.800 56.400 -0.083 0.000 0.838 660 E CB 0.894 30.564 29.700 -0.050 0.000 1.066 660 E HN 0.454 nan 8.360 nan 0.000 0.401 661 L N 4.460 125.557 121.223 -0.210 0.000 2.700 661 L HA -0.031 4.309 4.340 -0.001 0.000 0.272 661 L C 0.320 177.062 176.870 -0.214 0.000 1.176 661 L CA 0.932 55.544 54.840 -0.380 0.000 0.961 661 L CB -0.704 40.894 42.059 -0.768 0.000 1.249 661 L HN 0.403 nan 8.230 nan 0.000 0.487 662 M N 2.434 122.042 119.600 0.013 0.000 2.530 662 M HA 0.192 4.672 4.480 -0.001 0.000 0.307 662 M C 0.785 177.265 176.300 0.301 0.000 1.161 662 M CA -0.610 54.794 55.300 0.173 0.000 0.903 662 M CB 2.303 34.921 32.600 0.030 0.000 1.711 662 M HN 0.482 nan 8.290 nan 0.000 0.451 663 Q N 1.120 120.969 119.800 0.082 0.000 2.268 663 Q HA -0.215 4.125 4.340 -0.001 0.000 0.210 663 Q C 1.364 177.121 176.000 -0.405 0.000 0.988 663 Q CA 1.780 57.308 55.803 -0.458 0.000 0.883 663 Q CB 0.281 28.271 28.738 -1.246 0.000 0.911 663 Q HN 0.610 nan 8.270 nan 0.000 0.430 664 E N 0.740 120.814 120.200 -0.211 0.000 2.047 664 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 664 E C 1.419 178.055 176.600 0.059 0.000 0.987 664 E CA 1.133 57.528 56.400 -0.010 0.000 0.799 664 E CB -0.093 29.633 29.700 0.044 0.000 0.752 664 E HN 0.476 nan 8.360 nan 0.000 0.449 665 D N 0.443 120.873 120.400 0.050 0.000 2.315 665 D HA -0.150 4.490 4.640 -0.001 0.000 0.211 665 D C 0.466 176.795 176.300 0.049 0.000 0.977 665 D CA 0.514 54.548 54.000 0.057 0.000 0.894 665 D CB -0.108 40.724 40.800 0.053 0.000 0.910 665 D HN 0.210 nan 8.370 nan 0.000 0.490 666 L N 1.237 122.461 121.223 0.001 0.000 2.342 666 L HA 0.245 4.584 4.340 -0.001 0.000 0.285 666 L C 0.524 177.416 176.870 0.036 0.000 1.095 666 L CA -0.683 54.038 54.840 -0.199 0.000 0.843 666 L CB 0.832 42.432 42.059 -0.766 0.000 1.201 666 L HN -0.161 nan 8.230 nan 0.000 0.445 667 A N 2.552 125.461 122.820 0.148 0.000 2.489 667 A HA 0.079 4.398 4.320 -0.001 0.000 0.289 667 A C 1.399 179.178 177.584 0.325 0.000 1.216 667 A CA -0.088 52.079 52.037 0.217 0.000 0.883 667 A CB 0.213 19.318 19.000 0.176 0.000 1.110 667 A HN 0.812 nan 8.150 nan 0.000 0.523 668 T N 1.672 116.379 114.554 0.256 0.000 2.869 668 T HA -0.156 4.193 4.350 -0.001 0.000 0.270 668 T C 1.251 176.002 174.700 0.085 0.000 1.082 668 T CA 2.390 64.581 62.100 0.151 0.000 1.123 668 T CB -0.303 68.610 68.868 0.075 0.000 0.856 668 T HN 0.765 nan 8.240 nan 0.000 0.499 669 D N 0.229 120.696 120.400 0.113 0.000 2.289 669 D HA 0.056 4.695 4.640 -0.001 0.000 0.207 669 D C 0.886 177.238 176.300 0.086 0.000 0.966 669 D CA 0.659 54.706 54.000 0.079 0.000 0.868 669 D CB 0.292 41.141 40.800 0.081 0.000 0.943 669 D HN 0.459 nan 8.370 nan 0.000 0.514 670 D N -1.338 119.146 120.400 0.140 0.000 2.961 670 D HA 0.321 4.961 4.640 -0.001 0.000 0.257 670 D C -0.665 175.750 176.300 0.191 0.000 1.211 670 D CA -0.508 53.581 54.000 0.149 0.000 1.066 670 D CB 1.072 41.963 40.800 0.151 0.000 1.291 670 D HN -0.345 nan 8.370 nan 0.000 0.629 671 V N 1.417 121.468 119.914 0.229 0.000 2.540 671 V HA 0.370 4.490 4.120 -0.001 0.000 0.302 671 V C -0.336 175.972 176.094 0.356 0.000 1.035 671 V CA -0.668 61.795 62.300 0.272 0.000 0.873 671 V CB 1.620 33.569 31.823 0.209 0.000 0.992 671 V HN 0.348 nan 8.190 nan 0.000 0.428 672 M N 5.142 125.043 119.600 0.502 0.000 2.478 672 M HA 0.580 5.059 4.480 -0.001 0.000 0.327 672 M C -0.890 175.686 176.300 0.459 0.000 1.187 672 M CA -1.061 54.518 55.300 0.465 0.000 1.022 672 M CB 1.534 34.414 32.600 0.466 0.000 1.629 672 M HN 0.247 nan 8.290 nan 0.000 0.461 673 L N 3.485 124.975 121.223 0.444 0.000 2.319 673 L HA 0.490 4.829 4.340 -0.001 0.000 0.281 673 L C -0.801 176.381 176.870 0.521 0.000 1.005 673 L CA -0.177 54.944 54.840 0.469 0.000 0.828 673 L CB 1.222 43.530 42.059 0.415 0.000 1.227 673 L HN 0.582 nan 8.230 nan 0.000 0.415 674 L N 4.259 125.803 121.223 0.535 0.000 2.313 674 L HA 0.321 4.660 4.340 -0.001 0.000 0.273 674 L C -0.618 176.483 176.870 0.385 0.000 1.028 674 L CA -0.437 54.666 54.840 0.437 0.000 0.871 674 L CB 1.222 43.617 42.059 0.560 0.000 1.242 674 L HN 0.562 nan 8.230 nan 0.000 0.434 675 D N 2.408 123.000 120.400 0.320 0.000 2.411 675 D HA 0.068 4.707 4.640 -0.001 0.000 0.225 675 D C 0.943 177.319 176.300 0.128 0.000 1.156 675 D CA -0.243 53.916 54.000 0.264 0.000 0.874 675 D CB 1.203 42.270 40.800 0.446 0.000 1.034 675 D HN 0.487 nan 8.370 nan 0.000 0.502 676 T N 1.618 116.198 114.554 0.042 0.000 3.287 676 T HA 0.058 4.408 4.350 -0.001 0.000 0.253 676 T C 1.310 176.104 174.700 0.157 0.000 0.975 676 T CA -0.564 61.497 62.100 -0.065 0.000 0.912 676 T CB -0.771 68.005 68.868 -0.153 0.000 1.071 676 T HN 0.647 nan 8.240 nan 0.000 0.578 677 W N 2.113 123.364 121.300 -0.082 0.000 0.900 677 W HA -0.388 4.272 4.660 -0.001 0.000 0.229 677 W C 0.333 176.786 176.519 -0.110 0.000 1.073 677 W CA 2.349 59.611 57.345 -0.139 0.000 1.115 677 W CB -1.509 27.854 29.460 -0.162 0.000 1.738 677 W HN 0.666 nan 8.180 nan 0.000 0.519 678 D N 1.343 121.808 120.400 0.108 0.000 2.324 678 D HA 0.055 4.695 4.640 -0.001 0.000 0.235 678 D C 0.634 176.897 176.300 -0.062 0.000 1.095 678 D CA 1.534 55.541 54.000 0.012 0.000 0.871 678 D CB 0.140 41.021 40.800 0.135 0.000 0.906 678 D HN 0.468 nan 8.370 nan 0.000 0.522 679 Q N -1.074 118.665 119.800 -0.101 0.000 2.903 679 Q HA 0.324 4.664 4.340 -0.001 0.000 0.277 679 Q C -2.451 173.458 176.000 -0.152 0.000 0.933 679 Q CA -0.797 54.909 55.803 -0.161 0.000 0.822 679 Q CB 1.267 29.895 28.738 -0.185 0.000 1.693 679 Q HN -0.081 nan 8.270 nan 0.000 0.447 680 V N 2.849 122.644 119.914 -0.199 0.000 2.488 680 V HA 0.496 4.615 4.120 -0.001 0.000 0.293 680 V C -1.061 174.998 176.094 -0.058 0.000 1.027 680 V CA -0.498 61.774 62.300 -0.046 0.000 0.862 680 V CB 1.218 33.047 31.823 0.010 0.000 1.008 680 V HN 0.627 nan 8.190 nan 0.000 0.428 681 F N 3.890 123.984 119.950 0.240 0.000 2.410 681 F HA 0.490 5.016 4.527 -0.001 0.000 0.348 681 F C 0.422 176.384 175.800 0.270 0.000 1.106 681 F CA -0.402 57.764 58.000 0.276 0.000 1.163 681 F CB 1.697 40.992 39.000 0.490 0.000 1.129 681 F HN 0.364 nan 8.300 nan 0.000 0.516 682 V N 4.748 124.868 119.914 0.343 0.000 2.311 682 V HA 0.367 4.486 4.120 -0.001 0.000 0.275 682 V C -1.353 174.900 176.094 0.266 0.000 1.022 682 V CA -0.792 61.679 62.300 0.284 0.000 0.830 682 V CB 0.440 32.363 31.823 0.167 0.000 1.012 682 V HN 0.796 nan 8.190 nan 0.000 0.452 683 W N 7.590 128.964 121.300 0.123 0.000 2.308 683 W HA 0.636 5.296 4.660 -0.001 0.000 0.311 683 W C -0.143 176.397 176.519 0.034 0.000 1.088 683 W CA -0.857 56.497 57.345 0.016 0.000 1.309 683 W CB 1.600 31.097 29.460 0.062 0.000 1.229 683 W HN 0.760 nan 8.180 nan 0.000 0.427 684 V N 5.597 125.246 119.914 -0.442 0.000 2.406 684 V HA 0.759 4.878 4.120 -0.001 0.000 0.272 684 V C 0.634 176.224 176.094 -0.840 0.000 1.043 684 V CA -0.561 61.492 62.300 -0.412 0.000 0.915 684 V CB 0.316 31.976 31.823 -0.271 0.000 0.988 684 V HN 0.711 nan 8.190 nan 0.000 0.466 685 G N 3.443 111.914 108.800 -0.548 0.000 2.544 685 G HA2 0.196 4.155 3.960 -0.001 0.000 0.242 685 G HA3 0.196 4.155 3.960 -0.001 0.000 0.242 685 G C 0.503 175.176 174.900 -0.378 0.000 1.247 685 G CA 0.035 44.816 45.100 -0.531 0.000 0.840 685 G HN 1.073 nan 8.290 nan 0.000 0.578 686 K N 0.111 120.300 120.400 -0.350 0.000 2.032 686 K HA -0.109 4.211 4.320 -0.001 0.000 0.209 686 K C 0.724 177.247 176.600 -0.129 0.000 1.048 686 K CA 1.576 57.730 56.287 -0.221 0.000 0.927 686 K CB -0.001 32.394 32.500 -0.174 0.000 0.712 686 K HN 0.461 nan 8.250 nan 0.000 0.441 687 D N 1.562 121.910 120.400 -0.087 0.000 2.413 687 D HA -0.004 4.635 4.640 -0.001 0.000 0.237 687 D C 0.483 176.766 176.300 -0.028 0.000 1.171 687 D CA 0.113 54.088 54.000 -0.042 0.000 0.839 687 D CB 0.330 41.122 40.800 -0.013 0.000 0.950 687 D HN 0.279 nan 8.370 nan 0.000 0.499 688 S N -0.478 115.192 115.700 -0.049 0.000 2.640 688 S HA 0.266 4.736 4.470 -0.001 0.000 0.262 688 S C 0.264 174.856 174.600 -0.013 0.000 1.232 688 S CA -0.579 57.610 58.200 -0.018 0.000 0.988 688 S CB 1.699 64.881 63.200 -0.030 0.000 1.034 688 S HN 0.068 nan 8.310 nan 0.000 0.569 689 Q N -0.718 119.087 119.800 0.009 0.000 2.365 689 Q HA 0.330 4.669 4.340 -0.001 0.000 0.269 689 Q C 0.286 176.285 176.000 -0.002 0.000 1.061 689 Q CA -0.608 55.199 55.803 0.006 0.000 0.816 689 Q CB 1.878 30.632 28.738 0.026 0.000 1.325 689 Q HN 0.828 nan 8.270 nan 0.000 0.446 690 E N 1.728 121.917 120.200 -0.018 0.000 2.085 690 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 690 E C 0.732 177.313 176.600 -0.033 0.000 0.994 690 E CA 1.978 58.359 56.400 -0.030 0.000 0.801 690 E CB 0.332 30.011 29.700 -0.035 0.000 0.743 690 E HN 0.625 nan 8.360 nan 0.000 0.453 691 E N 0.331 120.514 120.200 -0.027 0.000 2.153 691 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 691 E C 1.922 178.484 176.600 -0.064 0.000 0.988 691 E CA 1.266 57.636 56.400 -0.050 0.000 0.811 691 E CB -0.088 29.595 29.700 -0.029 0.000 0.746 691 E HN 0.426 nan 8.360 nan 0.000 0.466 692 E N 0.379 120.589 120.200 0.016 0.000 2.047 692 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 692 E C 1.967 178.608 176.600 0.067 0.000 0.987 692 E CA 0.851 57.319 56.400 0.114 0.000 0.799 692 E CB -0.026 29.776 29.700 0.170 0.000 0.752 692 E HN 0.092 nan 8.360 nan 0.000 0.449 693 K N 0.460 120.873 120.400 0.023 0.000 2.026 693 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 693 K C 2.143 178.720 176.600 -0.038 0.000 1.048 693 K CA 1.689 57.981 56.287 0.009 0.000 0.929 693 K CB -0.047 32.441 32.500 -0.020 0.000 0.713 693 K HN 0.034 nan 8.250 nan 0.000 0.439 694 T N 1.358 115.863 114.554 -0.082 0.000 2.622 694 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 694 T C 1.565 176.153 174.700 -0.187 0.000 1.047 694 T CA 1.486 63.517 62.100 -0.114 0.000 1.159 694 T CB -0.204 68.593 68.868 -0.118 0.000 0.863 694 T HN 0.355 nan 8.240 nan 0.000 0.422 695 E N 0.700 120.684 120.200 -0.362 0.000 2.204 695 E HA -0.065 4.284 4.350 -0.001 0.000 0.195 695 E C 2.497 178.842 176.600 -0.424 0.000 0.990 695 E CA 0.802 56.810 56.400 -0.654 0.000 0.821 695 E CB -0.174 28.607 29.700 -1.532 0.000 0.750 695 E HN 0.480 nan 8.360 nan 0.000 0.477 696 A N 1.274 124.022 122.820 -0.120 0.000 1.877 696 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 696 A C 2.203 179.829 177.584 0.071 0.000 1.186 696 A CA 0.877 53.017 52.037 0.173 0.000 0.620 696 A CB -0.604 18.529 19.000 0.221 0.000 0.822 696 A HN 0.160 nan 8.150 nan 0.000 0.443 697 L N -0.925 120.303 121.223 0.008 0.000 2.017 697 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 697 L C 2.841 179.699 176.870 -0.020 0.000 1.073 697 L CA 1.914 56.753 54.840 -0.002 0.000 0.745 697 L CB -0.712 41.334 42.059 -0.022 0.000 0.894 697 L HN 0.366 nan 8.230 nan 0.000 0.432 698 T N -1.011 113.509 114.554 -0.058 0.000 2.737 698 T HA -0.206 4.144 4.350 -0.001 0.000 0.269 698 T C 2.065 176.751 174.700 -0.025 0.000 1.040 698 T CA 1.847 63.912 62.100 -0.059 0.000 1.142 698 T CB -0.041 68.764 68.868 -0.104 0.000 0.861 698 T HN 0.309 nan 8.240 nan 0.000 0.456 699 S N 0.710 116.411 115.700 0.001 0.000 2.362 699 S HA 0.116 4.586 4.470 -0.001 0.000 0.221 699 S C 2.581 177.203 174.600 0.037 0.000 1.032 699 S CA 0.758 58.981 58.200 0.039 0.000 0.973 699 S CB -0.515 62.753 63.200 0.114 0.000 0.849 699 S HN 0.574 nan 8.310 nan 0.000 0.465 700 A N 1.792 124.638 122.820 0.044 0.000 1.927 700 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 700 A C 1.967 179.565 177.584 0.024 0.000 1.185 700 A CA 2.021 54.090 52.037 0.053 0.000 0.639 700 A CB -0.542 18.490 19.000 0.054 0.000 0.820 700 A HN 0.472 nan 8.150 nan 0.000 0.451 701 K N -1.109 119.291 120.400 -0.001 0.000 2.439 701 K HA -0.015 4.304 4.320 -0.001 0.000 0.197 701 K C 2.040 178.627 176.600 -0.022 0.000 1.041 701 K CA 1.015 57.285 56.287 -0.027 0.000 0.970 701 K CB -0.052 32.429 32.500 -0.032 0.000 0.773 701 K HN 0.451 nan 8.250 nan 0.000 0.479 702 R N -1.029 119.477 120.500 0.009 0.000 2.225 702 R HA 0.030 4.370 4.340 -0.001 0.000 0.194 702 R C 1.827 178.169 176.300 0.069 0.000 0.957 702 R CA 0.073 56.184 56.100 0.020 0.000 1.042 702 R CB -0.072 30.240 30.300 0.019 0.000 1.004 702 R HN 0.268 nan 8.270 nan 0.000 0.509 703 Y N 0.815 121.060 120.300 -0.092 0.000 2.207 703 Y HA -0.100 4.449 4.550 -0.001 0.000 0.287 703 Y C 0.445 176.273 175.900 -0.120 0.000 1.156 703 Y CA 0.598 58.632 58.100 -0.111 0.000 1.182 703 Y CB 0.226 38.593 38.460 -0.156 0.000 0.979 703 Y HN -0.059 nan 8.280 nan 0.000 0.521 704 I N 0.533 121.019 120.570 -0.140 0.000 3.021 704 I HA -0.046 4.124 4.170 -0.001 0.000 0.303 704 I C 1.029 177.069 176.117 -0.128 0.000 1.044 704 I CA 0.118 61.264 61.300 -0.256 0.000 1.266 704 I CB 0.955 38.800 38.000 -0.260 0.000 1.447 704 I HN 0.328 nan 8.210 nan 0.000 0.593 705 E N -0.302 119.822 120.200 -0.127 0.000 4.798 705 E HA -0.224 4.125 4.350 -0.001 0.000 0.165 705 E C 0.997 177.572 176.600 -0.043 0.000 1.032 705 E CA 1.723 58.080 56.400 -0.072 0.000 2.424 705 E CB -1.129 28.540 29.700 -0.051 0.000 1.697 705 E HN 0.807 nan 8.360 nan 0.000 0.529 706 T N 2.229 116.768 114.554 -0.027 0.000 3.317 706 T HA -0.031 4.319 4.350 -0.001 0.000 0.250 706 T C 0.056 174.756 174.700 0.001 0.000 1.106 706 T CA 0.742 62.848 62.100 0.010 0.000 0.986 706 T CB -0.472 68.428 68.868 0.054 0.000 1.010 706 T HN 0.300 nan 8.240 nan 0.000 0.560 707 D N 2.570 122.939 120.400 -0.051 0.000 2.389 707 D HA -0.012 4.628 4.640 -0.001 0.000 0.263 707 D C -2.036 174.265 176.300 0.001 0.000 1.255 707 D CA -1.285 52.669 54.000 -0.078 0.000 0.914 707 D CB 1.200 41.918 40.800 -0.135 0.000 1.116 707 D HN 0.053 nan 8.370 nan 0.000 0.502 708 P HA -0.149 nan 4.420 nan 0.000 0.255 708 P C 0.924 178.282 177.300 0.098 0.000 1.234 708 P CA 1.248 64.413 63.100 0.109 0.000 0.755 708 P CB -0.485 31.337 31.700 0.203 0.000 0.969 709 A N -1.364 121.484 122.820 0.047 0.000 3.605 709 A HA -0.363 3.957 4.320 -0.001 0.000 0.271 709 A C 1.955 179.591 177.584 0.087 0.000 1.034 709 A CA 1.999 54.059 52.037 0.038 0.000 1.025 709 A CB -2.347 16.674 19.000 0.034 0.000 0.927 709 A HN 0.322 nan 8.150 nan 0.000 0.655 710 N N -0.923 117.874 118.700 0.162 0.000 2.494 710 N HA -0.026 4.714 4.740 -0.001 0.000 0.182 710 N C 0.672 176.408 175.510 0.377 0.000 1.076 710 N CA 0.529 53.744 53.050 0.275 0.000 0.908 710 N CB -0.197 38.493 38.487 0.339 0.000 0.967 710 N HN 0.404 nan 8.380 nan 0.000 0.449 711 R N 2.512 123.097 120.500 0.142 0.000 2.612 711 R HA 0.003 4.342 4.340 -0.001 0.000 0.273 711 R C -0.751 175.440 176.300 -0.182 0.000 1.376 711 R CA -0.584 55.391 56.100 -0.208 0.000 1.171 711 R CB -1.328 28.756 30.300 -0.360 0.000 1.151 711 R HN 0.212 nan 8.270 nan 0.000 0.560 712 D N 4.523 124.854 120.400 -0.115 0.000 3.630 712 D HA -0.215 4.425 4.640 -0.001 0.000 0.263 712 D C 0.049 176.280 176.300 -0.114 0.000 1.483 712 D CA 0.325 54.285 54.000 -0.068 0.000 1.036 712 D CB 0.138 40.912 40.800 -0.043 0.000 1.204 712 D HN 0.413 nan 8.370 nan 0.000 0.644 713 R N 0.870 121.325 120.500 -0.075 0.000 3.750 713 R HA -0.260 4.080 4.340 -0.001 0.000 0.495 713 R C 0.184 176.421 176.300 -0.106 0.000 0.241 713 R CA 1.173 57.230 56.100 -0.072 0.000 1.551 713 R CB -0.978 29.293 30.300 -0.048 0.000 0.956 713 R HN 0.437 nan 8.270 nan 0.000 0.584 714 R N 1.973 122.417 120.500 -0.092 0.000 2.790 714 R HA 0.242 4.582 4.340 -0.001 0.000 0.274 714 R C -0.941 175.291 176.300 -0.114 0.000 1.334 714 R CA -0.113 55.926 56.100 -0.102 0.000 1.543 714 R CB 0.054 30.310 30.300 -0.074 0.000 1.154 714 R HN 0.586 nan 8.270 nan 0.000 0.601 715 T N 3.023 117.480 114.554 -0.161 0.000 2.849 715 T HA 0.040 4.389 4.350 -0.001 0.000 0.289 715 T C -2.037 172.577 174.700 -0.143 0.000 1.010 715 T CA -0.709 61.284 62.100 -0.177 0.000 1.161 715 T CB 0.043 68.751 68.868 -0.267 0.000 0.989 715 T HN 0.204 nan 8.240 nan 0.000 0.523 716 P HA 0.336 nan 4.420 nan 0.000 0.271 716 P C -0.378 176.835 177.300 -0.145 0.000 1.216 716 P CA -0.312 62.717 63.100 -0.117 0.000 0.771 716 P CB 0.433 32.069 31.700 -0.106 0.000 0.864 717 I N 2.612 123.114 120.570 -0.114 0.000 2.336 717 I HA 0.269 4.439 4.170 -0.001 0.000 0.292 717 I C 0.322 176.383 176.117 -0.094 0.000 0.991 717 I CA -0.101 61.138 61.300 -0.102 0.000 1.227 717 I CB 1.401 39.365 38.000 -0.060 0.000 1.366 717 I HN 0.220 nan 8.210 nan 0.000 0.466 718 T N 5.301 119.785 114.554 -0.117 0.000 2.887 718 T HA 0.516 4.866 4.350 -0.001 0.000 0.288 718 T C -0.438 174.298 174.700 0.060 0.000 1.021 718 T CA -0.532 61.538 62.100 -0.050 0.000 1.000 718 T CB 2.431 71.229 68.868 -0.118 0.000 1.034 718 T HN 0.150 nan 8.240 nan 0.000 0.467 719 V N 3.034 122.987 119.914 0.064 0.000 2.384 719 V HA 0.656 4.775 4.120 -0.001 0.000 0.287 719 V C -0.164 175.952 176.094 0.036 0.000 1.020 719 V CA -0.749 61.582 62.300 0.052 0.000 0.850 719 V CB 1.426 33.248 31.823 -0.002 0.000 0.987 719 V HN 0.769 nan 8.190 nan 0.000 0.436 720 V N 3.624 123.538 119.914 -0.000 0.000 2.604 720 V HA 0.687 4.806 4.120 -0.001 0.000 0.305 720 V C -0.451 175.494 176.094 -0.248 0.000 1.043 720 V CA -0.779 61.469 62.300 -0.087 0.000 0.888 720 V CB 1.831 33.566 31.823 -0.146 0.000 0.995 720 V HN 0.816 nan 8.190 nan 0.000 0.429 721 K N 3.367 123.640 120.400 -0.211 0.000 2.118 721 K HA 0.374 4.694 4.320 -0.001 0.000 0.267 721 K C -0.167 176.265 176.600 -0.281 0.000 0.991 721 K CA -0.556 55.546 56.287 -0.308 0.000 0.916 721 K CB 1.435 33.790 32.500 -0.242 0.000 1.041 721 K HN 0.903 nan 8.250 nan 0.000 0.455 722 Q N 0.682 120.150 119.800 -0.554 0.000 2.269 722 Q HA -0.042 4.298 4.340 -0.001 0.000 0.300 722 Q C 0.547 176.585 176.000 0.064 0.000 1.070 722 Q CA 1.409 56.930 55.803 -0.471 0.000 0.957 722 Q CB 0.092 28.397 28.738 -0.721 0.000 1.131 722 Q HN 0.892 nan 8.270 nan 0.000 0.377 723 G N 3.578 112.535 108.800 0.263 0.000 2.195 723 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.246 723 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.246 723 G C -0.015 174.787 174.900 -0.164 0.000 0.984 723 G CA 0.138 45.374 45.100 0.226 0.000 0.633 723 G HN 0.634 nan 8.290 nan 0.000 0.525 724 F N 2.125 122.166 119.950 0.152 0.000 2.810 724 F HA 0.328 4.854 4.527 -0.001 0.000 0.353 724 F C 0.682 176.517 175.800 0.059 0.000 1.227 724 F CA -0.687 57.366 58.000 0.088 0.000 1.210 724 F CB 0.483 39.495 39.000 0.019 0.000 1.039 724 F HN 0.165 nan 8.300 nan 0.000 0.509 725 E N 2.595 122.926 120.200 0.218 0.000 2.373 725 E HA 0.211 4.561 4.350 -0.001 0.000 0.267 725 E C -2.631 173.987 176.600 0.030 0.000 1.032 725 E CA -1.741 54.700 56.400 0.068 0.000 0.889 725 E CB 0.364 30.106 29.700 0.070 0.000 0.984 725 E HN 0.109 nan 8.360 nan 0.000 0.425 726 P HA 0.252 nan 4.420 nan 0.000 0.281 726 P C -2.246 175.053 177.300 -0.001 0.000 1.264 726 P CA -1.914 61.212 63.100 0.043 0.000 0.824 726 P CB 0.761 32.528 31.700 0.111 0.000 1.092 727 P HA -0.177 nan 4.420 nan 0.000 0.216 727 P C 1.759 179.043 177.300 -0.026 0.000 1.150 727 P CA 1.946 65.015 63.100 -0.052 0.000 0.843 727 P CB -0.315 31.362 31.700 -0.039 0.000 0.787 728 S N -2.384 113.357 115.700 0.069 0.000 2.500 728 S HA -0.141 4.328 4.470 -0.001 0.000 0.239 728 S C 1.668 176.382 174.600 0.189 0.000 0.989 728 S CA 0.574 58.875 58.200 0.167 0.000 0.951 728 S CB -1.301 62.110 63.200 0.352 0.000 0.759 728 S HN 0.089 nan 8.310 nan 0.000 0.523 729 F N 1.912 121.748 119.950 -0.189 0.000 2.343 729 F HA 0.244 4.771 4.527 -0.001 0.000 0.286 729 F C 1.949 177.704 175.800 -0.074 0.000 1.057 729 F CA 0.598 58.386 58.000 -0.354 0.000 1.365 729 F CB -0.054 38.529 39.000 -0.695 0.000 1.114 729 F HN 0.076 nan 8.300 nan 0.000 0.545 730 V N 0.359 120.117 119.914 -0.260 0.000 2.759 730 V HA -0.082 4.037 4.120 -0.001 0.000 0.256 730 V C 2.552 178.529 176.094 -0.195 0.000 1.080 730 V CA 1.489 63.447 62.300 -0.570 0.000 1.101 730 V CB -1.961 29.312 31.823 -0.916 0.000 0.698 730 V HN 0.501 nan 8.190 nan 0.000 0.477 731 G N -1.294 107.390 108.800 -0.193 0.000 2.708 731 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.210 731 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.210 731 G C 0.952 175.669 174.900 -0.305 0.000 1.141 731 G CA 0.000 44.961 45.100 -0.232 0.000 0.788 731 G HN 0.700 nan 8.290 nan 0.000 0.531 732 W N -1.117 120.198 121.300 0.024 0.000 3.103 732 W HA 0.476 5.135 4.660 -0.001 0.000 0.325 732 W C -0.270 176.116 176.519 -0.222 0.000 1.170 732 W CA -0.988 56.300 57.345 -0.096 0.000 1.712 732 W CB 0.528 29.846 29.460 -0.237 0.000 1.068 732 W HN -0.109 nan 8.180 nan 0.000 0.592 733 F N 1.269 121.266 119.950 0.078 0.000 2.415 733 F HA 0.290 4.816 4.527 -0.001 0.000 0.348 733 F C 0.267 176.130 175.800 0.105 0.000 1.119 733 F CA -1.482 56.587 58.000 0.114 0.000 1.069 733 F CB 0.649 39.806 39.000 0.262 0.000 1.124 733 F HN -0.421 nan 8.300 nan 0.000 0.472 734 L N 4.503 125.819 121.223 0.154 0.000 2.699 734 L HA 0.399 4.739 4.340 -0.001 0.000 0.283 734 L C 0.510 177.441 176.870 0.101 0.000 1.166 734 L CA 0.144 55.038 54.840 0.089 0.000 1.043 734 L CB -1.070 41.007 42.059 0.030 0.000 1.369 734 L HN 0.772 nan 8.230 nan 0.000 0.462 735 G N 4.129 113.001 108.800 0.120 0.000 3.273 735 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.325 735 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.325 735 G C -0.371 174.620 174.900 0.153 0.000 0.960 735 G CA 0.030 45.193 45.100 0.104 0.000 0.808 735 G HN 0.749 nan 8.290 nan 0.000 0.387 736 W N 2.013 123.292 121.300 -0.036 0.000 2.181 736 W HA 0.648 5.308 4.660 -0.001 0.000 0.415 736 W C -0.425 176.023 176.519 -0.119 0.000 1.689 736 W CA 0.235 57.515 57.345 -0.107 0.000 1.859 736 W CB 1.873 31.285 29.460 -0.080 0.000 1.425 736 W HN 0.486 nan 8.180 nan 0.000 0.713 737 D N 1.017 121.143 120.400 -0.457 0.000 2.826 737 D HA 0.078 4.717 4.640 -0.001 0.000 0.239 737 D C 0.216 176.352 176.300 -0.273 0.000 1.329 737 D CA -0.258 53.582 54.000 -0.266 0.000 0.854 737 D CB -0.043 40.617 40.800 -0.234 0.000 1.494 737 D HN 0.195 nan 8.370 nan 0.000 0.540 738 D N 0.217 120.637 120.400 0.032 0.000 2.565 738 D HA -0.213 4.426 4.640 -0.001 0.000 0.189 738 D C 0.039 176.322 176.300 -0.027 0.000 1.052 738 D CA 1.481 55.535 54.000 0.090 0.000 0.889 738 D CB 0.106 40.970 40.800 0.107 0.000 0.911 738 D HN 0.477 nan 8.370 nan 0.000 0.464 739 D N -1.141 119.228 120.400 -0.051 0.000 2.380 739 D HA 0.171 4.811 4.640 -0.001 0.000 0.230 739 D C -0.028 176.208 176.300 -0.107 0.000 1.154 739 D CA -0.116 53.852 54.000 -0.053 0.000 0.859 739 D CB 1.403 42.182 40.800 -0.035 0.000 1.045 739 D HN 0.267 nan 8.370 nan 0.000 0.495 740 Y N 1.120 121.215 120.300 -0.342 0.000 2.657 740 Y HA 0.027 4.576 4.550 -0.001 0.000 0.268 740 Y C 0.202 175.878 175.900 -0.374 0.000 1.159 740 Y CA -0.181 57.613 58.100 -0.510 0.000 1.093 740 Y CB 0.339 38.206 38.460 -0.989 0.000 1.360 740 Y HN 0.303 nan 8.280 nan 0.000 0.522 741 W N 2.802 124.184 121.300 0.136 0.000 3.391 741 W HA 0.544 5.203 4.660 -0.001 0.000 0.372 741 W C -0.239 176.291 176.519 0.018 0.000 1.171 741 W CA 0.290 57.687 57.345 0.086 0.000 1.862 741 W CB -0.225 29.335 29.460 0.167 0.000 1.048 741 W HN -0.023 nan 8.180 nan 0.000 0.726 742 S N 0.000 115.766 115.700 0.110 0.000 2.498 742 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 742 S CA 0.000 58.241 58.200 0.069 0.000 1.107 742 S CB 0.000 63.246 63.200 0.077 0.000 0.593 742 S HN 0.000 nan 8.310 nan 0.000 0.517