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 1pzu_1_B DATA FIRST_RESID 399 DATA SEQUENCE WPLSSQSGSY ELRIEVQPKP HHRAHYETEG SRGAVKAPTG GHPVVQLHGY DATA SEQUENCE MENKPLGLQI FIGTADERIL KPHAFYQVHR ITGKTVTTTS YEKIVGNTKV DATA SEQUENCE LEIPLEPKNN MRATIDCAGI LKLRNADIEL RKGETDIGRK NTRVRLVFRV DATA SEQUENCE HIPESSGRIV SLQTASNPIE CSQXXXXELP MVERQDTDSC LVYGGQQMIL DATA SEQUENCE TGQNFTSESK VVFTEKTTDG QQIWEMEATV DKDKSQPNML FVEIPEYRNK DATA SEQUENCE HIRTPVKVNF YVINGKRKRS QPQHFTYHPV 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 399 W HA 0.000 nan 4.660 nan 0.000 0.303 399 W C 0.000 176.450 176.519 -0.115 0.000 1.175 399 W CA 0.000 57.230 57.345 -0.191 0.000 1.226 399 W CB 0.000 29.418 29.460 -0.071 0.000 1.126 400 P HA 0.004 nan 4.420 nan 0.000 0.223 400 P C 0.744 178.105 177.300 0.102 0.000 1.151 400 P CA 1.075 64.264 63.100 0.150 0.000 0.787 400 P CB 0.446 32.216 31.700 0.116 0.000 0.788 401 L N 0.111 121.369 121.223 0.059 0.000 2.456 401 L HA 0.114 4.454 4.340 0.000 0.000 0.272 401 L C 0.834 177.643 176.870 -0.103 0.000 1.189 401 L CA -0.332 54.446 54.840 -0.104 0.000 0.846 401 L CB 0.244 42.105 42.059 -0.330 0.000 1.111 401 L HN 0.015 nan 8.230 nan 0.000 0.475 402 S N 1.473 117.131 115.700 -0.070 0.000 2.554 402 S HA 0.664 5.134 4.470 0.000 0.000 0.278 402 S C -0.183 174.375 174.600 -0.070 0.000 1.242 402 S CA -0.776 57.399 58.200 -0.041 0.000 1.051 402 S CB 1.989 65.179 63.200 -0.017 0.000 0.986 402 S HN 0.587 nan 8.310 nan 0.000 0.502 403 S N 0.970 116.642 115.700 -0.046 0.000 2.921 403 S HA 0.643 5.113 4.470 0.000 0.000 0.315 403 S C -0.033 174.554 174.600 -0.022 0.000 1.087 403 S CA -0.725 57.446 58.200 -0.048 0.000 0.877 403 S CB 1.631 64.800 63.200 -0.052 0.000 1.340 403 S HN 0.930 nan 8.310 nan 0.000 0.622 404 Q N -0.703 119.089 119.800 -0.014 0.000 1.541 404 Q HA 0.366 4.706 4.340 0.000 0.000 0.162 404 Q C -1.508 174.495 176.000 0.004 0.000 0.396 404 Q CA -0.134 55.667 55.803 -0.005 0.000 0.696 404 Q CB 0.365 29.099 28.738 -0.007 0.000 0.765 404 Q HN 0.587 nan 8.270 nan 0.000 0.145 405 S N 0.857 116.562 115.700 0.008 0.000 2.777 405 S HA 0.336 4.806 4.470 0.000 0.000 0.140 405 S C 0.015 174.628 174.600 0.022 0.000 1.233 405 S CA -0.209 58.005 58.200 0.024 0.000 1.157 405 S CB 0.890 64.102 63.200 0.020 0.000 1.600 405 S HN 0.747 nan 8.310 nan 0.000 0.432 406 G N 3.230 112.038 108.800 0.013 0.000 2.203 406 G HA2 -0.194 3.766 3.960 0.000 0.000 0.178 406 G HA3 -0.194 3.766 3.960 0.000 0.000 0.178 406 G C 1.515 176.382 174.900 -0.056 0.000 1.480 406 G CA 1.284 46.369 45.100 -0.024 0.000 0.966 406 G HN 0.922 nan 8.290 nan 0.000 0.424 407 S N -1.553 114.050 115.700 -0.162 0.000 2.470 407 S HA 0.192 4.662 4.470 0.000 0.000 0.225 407 S C 1.479 175.974 174.600 -0.175 0.000 1.006 407 S CA 0.785 58.848 58.200 -0.228 0.000 0.934 407 S CB -0.217 62.754 63.200 -0.381 0.000 0.778 407 S HN 0.447 nan 8.310 nan 0.000 0.517 408 Y N 1.423 121.751 120.300 0.047 0.000 3.155 408 Y HA 0.705 5.255 4.550 0.000 0.000 0.362 408 Y C 0.606 176.537 175.900 0.053 0.000 1.103 408 Y CA -1.065 57.074 58.100 0.065 0.000 1.328 408 Y CB -0.245 38.264 38.460 0.082 0.000 1.195 408 Y HN 0.362 nan 8.280 nan 0.000 0.801 409 E N -0.278 120.079 120.200 0.261 0.000 3.546 409 E HA 0.265 4.615 4.350 0.000 0.000 0.348 409 E C -2.492 174.106 176.600 -0.003 0.000 1.092 409 E CA -0.437 56.024 56.400 0.101 0.000 0.878 409 E CB 0.521 30.276 29.700 0.091 0.000 1.210 409 E HN 0.327 nan 8.360 nan 0.000 0.497 410 L N 4.690 125.889 121.223 -0.040 0.000 2.295 410 L HA 0.597 4.937 4.340 0.000 0.000 0.281 410 L C -0.876 175.918 176.870 -0.127 0.000 1.018 410 L CA -0.123 54.658 54.840 -0.099 0.000 0.841 410 L CB 1.069 43.098 42.059 -0.050 0.000 1.218 410 L HN 0.562 nan 8.230 nan 0.000 0.424 411 R N 4.695 125.058 120.500 -0.228 0.000 2.711 411 R HA 0.591 4.931 4.340 0.000 0.000 0.284 411 R C -1.060 175.137 176.300 -0.171 0.000 0.968 411 R CA -0.917 55.070 56.100 -0.188 0.000 0.924 411 R CB 1.352 31.504 30.300 -0.246 0.000 1.162 411 R HN 0.542 nan 8.270 nan 0.000 0.465 412 I N 4.537 125.047 120.570 -0.100 0.000 2.291 412 I HA 0.077 4.247 4.170 0.000 0.000 0.292 412 I C 0.971 177.047 176.117 -0.070 0.000 1.064 412 I CA 0.154 61.397 61.300 -0.095 0.000 1.269 412 I CB 1.237 39.230 38.000 -0.012 0.000 1.418 412 I HN 0.722 nan 8.210 nan 0.000 0.485 413 E N 4.484 124.634 120.200 -0.083 0.000 2.216 413 E HA 0.022 4.372 4.350 0.000 0.000 0.192 413 E C 0.051 176.641 176.600 -0.017 0.000 0.988 413 E CA 0.775 57.154 56.400 -0.035 0.000 0.834 413 E CB 0.602 30.289 29.700 -0.021 0.000 0.772 413 E HN 0.339 nan 8.360 nan 0.000 0.479 414 V N 2.863 122.762 119.914 -0.026 0.000 2.532 414 V HA 0.104 4.224 4.120 0.000 0.000 0.294 414 V C -0.233 175.867 176.094 0.010 0.000 1.036 414 V CA -0.775 61.523 62.300 -0.003 0.000 0.876 414 V CB 1.954 33.778 31.823 0.001 0.000 1.012 414 V HN -0.024 nan 8.190 nan 0.000 0.432 415 Q N 5.855 125.668 119.800 0.022 0.000 2.373 415 Q HA 0.332 4.672 4.340 0.000 0.000 0.255 415 Q C -2.265 173.761 176.000 0.044 0.000 0.980 415 Q CA -1.403 54.423 55.803 0.038 0.000 0.882 415 Q CB 1.352 30.109 28.738 0.031 0.000 1.249 415 Q HN 0.432 nan 8.270 nan 0.000 0.438 416 P HA 0.140 nan 4.420 nan 0.000 0.281 416 P C -0.518 176.812 177.300 0.051 0.000 1.249 416 P CA -0.392 62.741 63.100 0.056 0.000 0.810 416 P CB 1.053 32.785 31.700 0.052 0.000 1.008 417 K N 2.331 122.771 120.400 0.067 0.000 2.494 417 K HA -0.033 4.287 4.320 0.000 0.000 0.273 417 K C -1.615 175.036 176.600 0.085 0.000 0.970 417 K CA -0.683 55.656 56.287 0.086 0.000 0.963 417 K CB -0.588 31.979 32.500 0.112 0.000 0.913 417 K HN 0.326 nan 8.250 nan 0.000 0.502 418 P HA -0.065 nan 4.420 nan 0.000 0.221 418 P C -0.497 176.757 177.300 -0.077 0.000 1.150 418 P CA 1.301 64.419 63.100 0.030 0.000 0.800 418 P CB 0.240 31.994 31.700 0.089 0.000 0.787 419 H N -2.726 116.370 119.070 0.044 0.000 2.670 419 H HA 0.609 5.165 4.556 0.000 0.000 0.361 419 H C -0.553 174.844 175.328 0.115 0.000 1.169 419 H CA -0.546 55.535 56.048 0.054 0.000 1.198 419 H CB 1.110 30.891 29.762 0.031 0.000 1.700 419 H HN -0.086 nan 8.280 nan 0.000 0.542 420 H N 0.066 119.203 119.070 0.112 0.000 3.402 420 H HA 0.140 4.696 4.556 0.000 0.000 0.377 420 H C -0.960 174.405 175.328 0.062 0.000 1.563 420 H CA -0.567 55.523 56.048 0.071 0.000 1.661 420 H CB 0.393 30.175 29.762 0.034 0.000 2.223 420 H HN 0.592 nan 8.280 nan 0.000 0.569 421 R N 3.379 123.815 120.500 -0.108 0.000 2.488 421 R HA 0.328 4.668 4.340 0.000 0.000 0.317 421 R C -0.246 176.084 176.300 0.049 0.000 0.941 421 R CA 0.689 56.785 56.100 -0.007 0.000 1.076 421 R CB 0.107 30.397 30.300 -0.018 0.000 0.917 421 R HN 0.535 nan 8.270 nan 0.000 0.407 422 A N 4.692 127.620 122.820 0.180 0.000 2.272 422 A HA 0.296 4.616 4.320 0.000 0.000 0.275 422 A C -0.446 177.223 177.584 0.141 0.000 1.096 422 A CA -0.491 51.663 52.037 0.195 0.000 0.822 422 A CB 0.398 19.504 19.000 0.178 0.000 1.088 422 A HN 0.972 nan 8.150 nan 0.000 0.495 423 H N -1.613 117.481 119.070 0.041 0.000 2.771 423 H HA 0.658 5.214 4.556 0.000 0.000 0.367 423 H C -1.788 173.523 175.328 -0.028 0.000 1.172 423 H CA -0.621 55.466 56.048 0.065 0.000 1.186 423 H CB 0.612 30.389 29.762 0.025 0.000 1.790 423 H HN 0.510 nan 8.280 nan 0.000 0.556 424 Y N 0.207 120.563 120.300 0.093 0.000 2.432 424 Y HA 0.137 4.687 4.550 0.000 0.000 0.322 424 Y C 1.834 177.803 175.900 0.113 0.000 1.246 424 Y CA -0.720 57.403 58.100 0.038 0.000 1.268 424 Y CB 1.048 39.525 38.460 0.029 0.000 1.276 424 Y HN 0.681 nan 8.280 nan 0.000 0.499 425 E N -0.425 119.904 120.200 0.217 0.000 2.268 425 E HA -0.135 4.215 4.350 0.000 0.000 0.195 425 E C 1.236 177.941 176.600 0.175 0.000 0.995 425 E CA 1.480 57.991 56.400 0.185 0.000 0.836 425 E CB -0.092 29.685 29.700 0.128 0.000 0.763 425 E HN 0.655 nan 8.360 nan 0.000 0.491 426 T N 0.721 115.387 114.554 0.188 0.000 3.023 426 T HA -0.029 4.321 4.350 0.000 0.000 0.266 426 T C 0.582 175.346 174.700 0.107 0.000 1.093 426 T CA 0.727 62.899 62.100 0.120 0.000 1.129 426 T CB 0.089 69.004 68.868 0.078 0.000 0.899 426 T HN 0.182 nan 8.240 nan 0.000 0.491 427 E N -0.393 119.903 120.200 0.160 0.000 2.405 427 E HA 0.585 4.935 4.350 0.000 0.000 0.249 427 E C 0.061 176.716 176.600 0.091 0.000 1.028 427 E CA -1.011 55.459 56.400 0.116 0.000 0.897 427 E CB 1.018 30.810 29.700 0.153 0.000 1.262 427 E HN 0.218 nan 8.360 nan 0.000 0.442 428 G N 0.002 108.811 108.800 0.014 0.000 2.434 428 G HA2 0.295 4.255 3.960 0.000 0.000 0.330 428 G HA3 0.295 4.255 3.960 0.000 0.000 0.330 428 G C -0.278 174.459 174.900 -0.272 0.000 1.155 428 G CA -0.532 44.529 45.100 -0.066 0.000 0.917 428 G HN 0.332 nan 8.290 nan 0.000 0.493 429 S N -0.198 115.206 115.700 -0.493 0.000 2.806 429 S HA -0.120 4.350 4.470 0.000 0.000 0.334 429 S C 1.156 175.374 174.600 -0.635 0.000 1.226 429 S CA 0.334 57.938 58.200 -0.994 0.000 1.017 429 S CB 0.215 63.096 63.200 -0.532 0.000 0.712 429 S HN 0.591 nan 8.310 nan 0.000 0.491 430 R N 2.687 122.805 120.500 -0.636 0.000 2.466 430 R HA 0.250 4.590 4.340 0.000 0.000 0.279 430 R C 1.091 177.364 176.300 -0.045 0.000 0.976 430 R CA 0.580 56.597 56.100 -0.139 0.000 1.081 430 R CB -0.255 30.088 30.300 0.072 0.000 1.215 430 R HN 1.049 nan 8.270 nan 0.000 0.546 431 G N 0.416 109.180 108.800 -0.060 0.000 2.690 431 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 431 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 431 G C -0.451 174.580 174.900 0.220 0.000 1.277 431 G CA -0.507 44.630 45.100 0.063 0.000 0.799 431 G HN 0.337 nan 8.290 nan 0.000 0.613 432 A N 0.090 123.026 122.820 0.194 0.000 2.406 432 A HA 0.654 4.974 4.320 0.000 0.000 0.243 432 A C 1.021 178.776 177.584 0.284 0.000 1.082 432 A CA 0.391 52.544 52.037 0.192 0.000 0.786 432 A CB 0.549 19.616 19.000 0.112 0.000 1.029 432 A HN 2.013 nan 8.150 nan 0.000 0.495 433 V N 2.566 122.526 119.914 0.076 0.000 2.485 433 V HA 0.083 4.203 4.120 0.000 0.000 0.287 433 V C 0.587 176.810 176.094 0.215 0.000 1.022 433 V CA 0.490 62.774 62.300 -0.027 0.000 1.067 433 V CB -0.127 31.607 31.823 -0.149 0.000 0.967 433 V HN 0.837 nan 8.190 nan 0.000 0.479 434 K N 3.222 123.761 120.400 0.231 0.000 2.123 434 K HA 0.820 5.140 4.320 0.000 0.000 0.248 434 K C -0.147 176.482 176.600 0.048 0.000 0.969 434 K CA -0.576 55.770 56.287 0.098 0.000 0.882 434 K CB 1.932 34.448 32.500 0.027 0.000 1.080 434 K HN 0.738 nan 8.250 nan 0.000 0.441 435 A N 1.812 124.608 122.820 -0.039 0.000 2.306 435 A HA 0.380 4.700 4.320 0.000 0.000 0.330 435 A C -1.752 175.823 177.584 -0.016 0.000 1.146 435 A CA -1.628 50.405 52.037 -0.006 0.000 0.827 435 A CB 0.288 19.284 19.000 -0.007 0.000 1.178 435 A HN 0.530 nan 8.150 nan 0.000 0.490 436 P HA -0.207 nan 4.420 nan 0.000 0.217 436 P C 1.295 178.593 177.300 -0.003 0.000 1.148 436 P CA 2.215 65.323 63.100 0.014 0.000 0.828 436 P CB -0.377 31.340 31.700 0.029 0.000 0.783 437 T N -4.651 109.896 114.554 -0.011 0.000 3.155 437 T HA 0.147 4.497 4.350 0.000 0.000 0.264 437 T C 1.605 176.285 174.700 -0.035 0.000 1.160 437 T CA 1.028 63.119 62.100 -0.016 0.000 1.075 437 T CB -1.235 67.626 68.868 -0.012 0.000 0.921 437 T HN 0.319 nan 8.240 nan 0.000 0.533 438 G N -0.327 108.439 108.800 -0.057 0.000 2.195 438 G HA2 -0.120 3.840 3.960 0.000 0.000 0.246 438 G HA3 -0.120 3.840 3.960 0.000 0.000 0.246 438 G C 0.649 175.452 174.900 -0.160 0.000 0.984 438 G CA -0.034 45.017 45.100 -0.082 0.000 0.633 438 G HN 1.001 nan 8.290 nan 0.000 0.525 439 G N -1.029 107.669 108.800 -0.171 0.000 3.411 439 G HA2 0.592 4.552 3.960 0.000 0.000 0.186 439 G HA3 0.592 4.552 3.960 0.000 0.000 0.186 439 G C -0.082 174.473 174.900 -0.574 0.000 1.766 439 G CA 0.233 45.184 45.100 -0.249 0.000 0.971 439 G HN 0.560 nan 8.290 nan 0.000 0.590 440 H N -0.592 118.491 119.070 0.021 0.000 3.008 440 H HA 0.341 4.897 4.556 0.000 0.000 0.354 440 H C -2.480 172.856 175.328 0.013 0.000 1.252 440 H CA -1.005 55.058 56.048 0.025 0.000 1.117 440 H CB 1.952 31.727 29.762 0.022 0.000 1.857 440 H HN 0.248 nan 8.280 nan 0.000 0.547 441 P HA 0.107 nan 4.420 nan 0.000 0.272 441 P C -0.518 176.786 177.300 0.007 0.000 1.223 441 P CA -0.249 62.892 63.100 0.069 0.000 0.784 441 P CB 1.187 32.949 31.700 0.104 0.000 0.923 442 V N 2.914 122.796 119.914 -0.055 0.000 2.531 442 V HA 0.267 4.387 4.120 0.000 0.000 0.301 442 V C 0.256 176.224 176.094 -0.210 0.000 1.034 442 V CA -0.758 61.475 62.300 -0.111 0.000 0.865 442 V CB 2.162 33.954 31.823 -0.052 0.000 0.995 442 V HN 0.276 nan 8.190 nan 0.000 0.424 443 V N 4.486 124.205 119.914 -0.325 0.000 2.483 443 V HA 0.604 4.724 4.120 0.000 0.000 0.295 443 V C -0.289 175.657 176.094 -0.247 0.000 1.035 443 V CA -0.375 61.682 62.300 -0.405 0.000 0.896 443 V CB 1.716 33.094 31.823 -0.742 0.000 0.986 443 V HN 0.969 nan 8.190 nan 0.000 0.447 444 Q N 3.241 122.910 119.800 -0.219 0.000 2.315 444 Q HA 0.562 4.902 4.340 0.000 0.000 0.273 444 Q C -1.910 173.969 176.000 -0.202 0.000 1.053 444 Q CA -0.639 55.071 55.803 -0.155 0.000 0.817 444 Q CB 2.557 31.254 28.738 -0.069 0.000 1.326 444 Q HN 0.753 nan 8.270 nan 0.000 0.423 445 L N 4.921 126.080 121.223 -0.106 0.000 2.272 445 L HA 0.391 4.731 4.340 0.000 0.000 0.289 445 L C 0.121 177.033 176.870 0.071 0.000 1.032 445 L CA -0.127 54.660 54.840 -0.088 0.000 0.810 445 L CB 0.790 42.775 42.059 -0.124 0.000 1.205 445 L HN 0.955 nan 8.230 nan 0.000 0.422 446 H N 3.027 122.096 119.070 -0.002 0.000 2.300 446 H HA 0.011 4.567 4.556 0.000 0.000 0.312 446 H C 1.661 177.009 175.328 0.034 0.000 1.057 446 H CA 0.666 56.727 56.048 0.021 0.000 1.380 446 H CB 0.292 30.076 29.762 0.036 0.000 1.424 446 H HN 0.861 nan 8.280 nan 0.000 0.534 447 G N 0.075 109.003 108.800 0.214 0.000 2.615 447 G HA2 -0.245 3.715 3.960 0.000 0.000 0.213 447 G HA3 -0.245 3.715 3.960 0.000 0.000 0.213 447 G C 0.087 174.967 174.900 -0.033 0.000 1.135 447 G CA 0.085 45.297 45.100 0.187 0.000 0.772 447 G HN 0.247 nan 8.290 nan 0.000 0.542 448 Y N 1.009 121.127 120.300 -0.304 0.000 2.496 448 Y HA 0.279 4.829 4.550 0.000 0.000 0.334 448 Y C 1.264 177.082 175.900 -0.136 0.000 1.080 448 Y CA -0.413 57.487 58.100 -0.332 0.000 1.355 448 Y CB 0.879 39.170 38.460 -0.283 0.000 1.193 448 Y HN -0.050 nan 8.280 nan 0.000 0.523 449 M N 1.695 121.005 119.600 -0.483 0.000 2.638 449 M HA 0.091 4.571 4.480 0.000 0.000 0.256 449 M C 0.509 176.525 176.300 -0.472 0.000 1.282 449 M CA 0.318 55.416 55.300 -0.337 0.000 1.155 449 M CB -0.326 32.168 32.600 -0.178 0.000 1.345 449 M HN 0.516 nan 8.290 nan 0.000 0.523 450 E N 2.082 121.792 120.200 -0.817 0.000 2.468 450 E HA -0.081 4.269 4.350 0.000 0.000 0.263 450 E C 0.282 176.665 176.600 -0.362 0.000 1.192 450 E CA 0.381 56.437 56.400 -0.573 0.000 1.016 450 E CB 0.432 29.786 29.700 -0.577 0.000 0.980 450 E HN 0.104 nan 8.360 nan 0.000 0.467 451 N N 1.866 120.488 118.700 -0.129 0.000 3.040 451 N HA 0.047 4.787 4.740 0.000 0.000 0.305 451 N C -1.081 174.464 175.510 0.058 0.000 1.611 451 N CA 0.027 53.068 53.050 -0.015 0.000 1.049 451 N CB 0.058 38.534 38.487 -0.018 0.000 1.342 451 N HN 0.254 nan 8.380 nan 0.000 0.497 452 K N 1.362 121.859 120.400 0.162 0.000 2.513 452 K HA 0.451 4.771 4.320 0.000 0.000 0.251 452 K C -2.923 173.797 176.600 0.200 0.000 0.939 452 K CA -1.632 54.757 56.287 0.170 0.000 0.793 452 K CB 2.523 35.129 32.500 0.177 0.000 1.241 452 K HN 0.069 nan 8.250 nan 0.000 0.431 453 P HA 0.160 nan 4.420 nan 0.000 0.281 453 P C -0.739 176.552 177.300 -0.016 0.000 1.252 453 P CA -0.601 62.520 63.100 0.035 0.000 0.778 453 P CB 0.841 32.558 31.700 0.028 0.000 0.895 454 L N 2.494 123.658 121.223 -0.099 0.000 2.376 454 L HA 0.627 4.967 4.340 0.000 0.000 0.267 454 L C 1.261 178.096 176.870 -0.059 0.000 1.035 454 L CA -0.450 54.323 54.840 -0.111 0.000 0.800 454 L CB 0.494 42.408 42.059 -0.241 0.000 1.290 454 L HN 0.489 nan 8.230 nan 0.000 0.462 455 G N 0.953 109.738 108.800 -0.026 0.000 2.522 455 G HA2 0.468 4.428 3.960 0.000 0.000 0.318 455 G HA3 0.468 4.428 3.960 0.000 0.000 0.318 455 G C -0.973 173.927 174.900 0.000 0.000 1.192 455 G CA -0.294 44.807 45.100 0.002 0.000 0.988 455 G HN 0.381 nan 8.290 nan 0.000 0.480 456 L N 2.099 123.319 121.223 -0.005 0.000 2.367 456 L HA 0.325 4.665 4.340 0.000 0.000 0.275 456 L C 0.277 177.193 176.870 0.076 0.000 1.129 456 L CA 0.088 54.936 54.840 0.012 0.000 0.839 456 L CB 0.716 42.771 42.059 -0.006 0.000 1.133 456 L HN 0.498 nan 8.230 nan 0.000 0.453 457 Q N 6.018 125.879 119.800 0.101 0.000 2.282 457 Q HA 0.567 4.907 4.340 0.000 0.000 0.260 457 Q C -1.165 174.952 176.000 0.195 0.000 0.964 457 Q CA -0.547 55.345 55.803 0.150 0.000 0.880 457 Q CB 2.464 31.297 28.738 0.159 0.000 1.286 457 Q HN 0.615 nan 8.270 nan 0.000 0.445 458 I N 3.464 124.139 120.570 0.175 0.000 2.466 458 I HA 0.507 4.677 4.170 0.000 0.000 0.289 458 I C -0.805 175.367 176.117 0.091 0.000 1.026 458 I CA -0.870 60.459 61.300 0.050 0.000 1.078 458 I CB 0.948 39.012 38.000 0.106 0.000 1.249 458 I HN 0.547 nan 8.210 nan 0.000 0.429 459 F N 5.647 125.518 119.950 -0.130 0.000 2.645 459 F HA 0.669 5.196 4.527 0.000 0.000 0.310 459 F C -1.493 174.233 175.800 -0.125 0.000 1.102 459 F CA -1.214 56.736 58.000 -0.083 0.000 0.952 459 F CB 1.051 40.031 39.000 -0.033 0.000 1.326 459 F HN 0.012 nan 8.300 nan 0.000 0.456 460 I N 2.494 123.135 120.570 0.118 0.000 2.371 460 I HA 0.539 4.709 4.170 0.000 0.000 0.290 460 I C 0.574 176.797 176.117 0.177 0.000 1.028 460 I CA -0.117 61.187 61.300 0.005 0.000 1.345 460 I CB 0.432 38.456 38.000 0.040 0.000 1.407 460 I HN 0.924 nan 8.210 nan 0.000 0.501 461 G N 4.150 112.963 108.800 0.022 0.000 2.788 461 G HA2 0.592 4.552 3.960 0.000 0.000 0.293 461 G HA3 0.592 4.552 3.960 0.000 0.000 0.293 461 G C -0.367 174.621 174.900 0.147 0.000 1.305 461 G CA -0.446 44.749 45.100 0.158 0.000 1.005 461 G HN 0.572 nan 8.290 nan 0.000 0.496 462 T N -2.417 112.207 114.554 0.117 0.000 2.898 462 T HA 0.504 4.854 4.350 0.000 0.000 0.301 462 T C 1.072 175.797 174.700 0.042 0.000 1.049 462 T CA 0.562 62.704 62.100 0.070 0.000 1.095 462 T CB 1.628 70.476 68.868 -0.033 0.000 0.976 462 T HN 1.022 nan 8.240 nan 0.000 0.539 463 A N 2.312 125.160 122.820 0.047 0.000 1.970 463 A HA 0.278 4.598 4.320 0.000 0.000 0.204 463 A C 1.147 178.735 177.584 0.006 0.000 1.325 463 A CA 0.005 52.048 52.037 0.010 0.000 0.767 463 A CB -0.095 18.904 19.000 -0.001 0.000 0.949 463 A HN 0.841 nan 8.150 nan 0.000 0.481 464 D N 0.189 120.599 120.400 0.016 0.000 2.376 464 D HA 0.281 4.921 4.640 0.000 0.000 0.281 464 D C 0.547 176.849 176.300 0.005 0.000 1.215 464 D CA 0.491 54.497 54.000 0.010 0.000 1.062 464 D CB -0.284 40.528 40.800 0.019 0.000 1.124 464 D HN 0.622 nan 8.370 nan 0.000 0.550 465 E N -0.562 119.641 120.200 0.005 0.000 3.900 465 E HA -0.350 4.000 4.350 0.000 0.000 0.233 465 E C -0.235 176.366 176.600 0.001 0.000 1.517 465 E CA 0.546 56.947 56.400 0.002 0.000 2.421 465 E CB -0.288 29.411 29.700 -0.003 0.000 2.116 465 E HN 0.296 nan 8.360 nan 0.000 0.445 466 R N 0.295 120.796 120.500 0.001 0.000 3.124 466 R HA 0.468 4.808 4.340 0.000 0.000 0.212 466 R C -1.512 174.791 176.300 0.004 0.000 1.677 466 R CA 0.192 56.294 56.100 0.002 0.000 1.186 466 R CB 0.005 30.306 30.300 0.002 0.000 1.571 466 R HN 0.571 nan 8.270 nan 0.000 0.583 467 I N 3.452 124.026 120.570 0.008 0.000 2.788 467 I HA 0.069 4.239 4.170 0.000 0.000 0.310 467 I C -0.332 175.801 176.117 0.026 0.000 1.591 467 I CA -0.840 60.468 61.300 0.013 0.000 0.773 467 I CB 1.083 39.090 38.000 0.010 0.000 2.033 467 I HN 0.224 nan 8.210 nan 0.000 0.575 468 L N 4.558 125.798 121.223 0.028 0.000 3.176 468 L HA -0.159 4.181 4.340 0.000 0.000 0.334 468 L C 0.220 177.147 176.870 0.094 0.000 1.074 468 L CA 1.906 56.775 54.840 0.048 0.000 0.865 468 L CB -0.754 41.329 42.059 0.040 0.000 1.320 468 L HN 0.711 nan 8.230 nan 0.000 0.553 469 K N 4.970 125.435 120.400 0.108 0.000 2.533 469 K HA 0.705 5.025 4.320 0.000 0.000 0.272 469 K C -2.903 173.811 176.600 0.190 0.000 0.985 469 K CA -2.059 54.311 56.287 0.138 0.000 0.876 469 K CB 1.240 33.773 32.500 0.055 0.000 1.452 469 K HN 0.108 nan 8.250 nan 0.000 0.439 470 P HA -0.128 nan 4.420 nan 0.000 0.261 470 P C -1.019 176.364 177.300 0.139 0.000 1.173 470 P CA 0.288 63.500 63.100 0.187 0.000 0.760 470 P CB 0.181 31.860 31.700 -0.035 0.000 0.783 471 H N 3.213 122.350 119.070 0.111 0.000 2.722 471 H HA 0.224 4.780 4.556 0.000 0.000 0.328 471 H C 1.107 176.416 175.328 -0.032 0.000 1.067 471 H CA 0.013 56.112 56.048 0.084 0.000 1.447 471 H CB 1.060 30.936 29.762 0.190 0.000 1.469 471 H HN 0.439 nan 8.280 nan 0.000 0.544 472 A N 4.687 127.477 122.820 -0.049 0.000 2.119 472 A HA -0.068 4.252 4.320 0.000 0.000 0.217 472 A C 0.906 178.192 177.584 -0.497 0.000 1.153 472 A CA 0.543 52.340 52.037 -0.400 0.000 0.692 472 A CB -0.219 18.317 19.000 -0.774 0.000 0.799 472 A HN 0.533 nan 8.150 nan 0.000 0.458 473 F N -2.411 117.720 119.950 0.301 0.000 2.654 473 F HA 0.416 4.943 4.527 0.000 0.000 0.303 473 F C -0.474 174.989 175.800 -0.561 0.000 1.099 473 F CA -0.557 57.366 58.000 -0.127 0.000 1.270 473 F CB -0.048 38.865 39.000 -0.145 0.000 1.024 473 F HN 0.078 nan 8.300 nan 0.000 0.548 474 Y N -0.022 120.258 120.300 -0.032 0.000 2.534 474 Y HA 0.599 5.149 4.550 0.000 0.000 0.345 474 Y C -0.441 175.430 175.900 -0.048 0.000 1.031 474 Y CA -1.365 56.662 58.100 -0.121 0.000 1.022 474 Y CB 1.782 40.081 38.460 -0.268 0.000 1.292 474 Y HN -0.201 nan 8.280 nan 0.000 0.459 475 Q N 1.952 121.822 119.800 0.117 0.000 2.331 475 Q HA 0.468 4.808 4.340 0.000 0.000 0.272 475 Q C -0.745 175.312 176.000 0.095 0.000 1.062 475 Q CA -0.992 54.864 55.803 0.088 0.000 0.806 475 Q CB 3.072 31.837 28.738 0.046 0.000 1.312 475 Q HN 0.691 nan 8.270 nan 0.000 0.431 476 V N -0.113 119.857 119.914 0.094 0.000 2.999 476 V HA 0.196 4.316 4.120 0.000 0.000 0.307 476 V C -0.130 176.047 176.094 0.139 0.000 1.084 476 V CA 0.069 62.426 62.300 0.095 0.000 1.155 476 V CB 0.732 32.604 31.823 0.081 0.000 0.975 476 V HN 0.765 nan 8.190 nan 0.000 0.490 477 H N 4.550 123.669 119.070 0.082 0.000 2.547 477 H HA 0.529 5.085 4.556 0.000 0.000 0.342 477 H C -0.473 174.922 175.328 0.112 0.000 1.048 477 H CA -1.015 55.109 56.048 0.126 0.000 1.204 477 H CB 1.520 31.417 29.762 0.224 0.000 1.493 477 H HN 0.915 nan 8.280 nan 0.000 0.511 478 R N 4.452 124.898 120.500 -0.089 0.000 2.351 478 R HA 0.158 4.498 4.340 0.000 0.000 0.321 478 R C 0.085 176.354 176.300 -0.052 0.000 1.182 478 R CA -0.718 55.385 56.100 0.005 0.000 1.011 478 R CB -1.914 28.496 30.300 0.184 0.000 1.048 478 R HN 0.428 nan 8.270 nan 0.000 0.490 479 I N -0.844 119.739 120.570 0.022 0.000 2.556 479 I HA 0.208 4.378 4.170 0.000 0.000 0.284 479 I C 0.206 176.201 176.117 -0.202 0.000 1.114 479 I CA -0.171 61.134 61.300 0.008 0.000 1.418 479 I CB 0.944 38.959 38.000 0.026 0.000 1.394 479 I HN 0.609 nan 8.210 nan 0.000 0.552 480 T N 2.695 117.156 114.554 -0.156 0.000 3.855 480 T HA 0.445 4.795 4.350 0.000 0.000 0.306 480 T C 0.705 175.335 174.700 -0.117 0.000 1.575 480 T CA -0.385 61.592 62.100 -0.205 0.000 1.214 480 T CB -0.791 68.010 68.868 -0.112 0.000 1.262 480 T HN 0.998 nan 8.240 nan 0.000 0.883 481 G N 1.918 110.645 108.800 -0.122 0.000 2.734 481 G HA2 0.098 4.058 3.960 0.000 0.000 0.287 481 G HA3 0.098 4.058 3.960 0.000 0.000 0.287 481 G C 0.934 175.801 174.900 -0.055 0.000 0.728 481 G CA -0.701 44.356 45.100 -0.071 0.000 1.999 481 G HN 0.642 nan 8.290 nan 0.000 0.535 482 K N 0.693 121.070 120.400 -0.039 0.000 2.242 482 K HA -0.158 4.162 4.320 0.000 0.000 0.206 482 K C 1.754 178.344 176.600 -0.016 0.000 1.045 482 K CA 2.039 58.312 56.287 -0.023 0.000 0.930 482 K CB 0.148 32.641 32.500 -0.012 0.000 0.726 482 K HN 0.531 nan 8.250 nan 0.000 0.462 483 T N -1.654 112.890 114.554 -0.016 0.000 3.467 483 T HA 0.012 4.362 4.350 0.000 0.000 0.258 483 T C 1.650 176.344 174.700 -0.010 0.000 0.999 483 T CA 0.065 62.159 62.100 -0.009 0.000 1.148 483 T CB -0.199 68.668 68.868 -0.002 0.000 1.186 483 T HN -0.165 nan 8.240 nan 0.000 0.401 484 V N 2.362 122.271 119.914 -0.007 0.000 2.439 484 V HA -0.137 3.983 4.120 0.000 0.000 0.253 484 V C 1.604 177.681 176.094 -0.028 0.000 1.074 484 V CA 1.590 63.889 62.300 -0.002 0.000 1.076 484 V CB -1.069 30.761 31.823 0.012 0.000 0.664 484 V HN 0.492 nan 8.190 nan 0.000 0.461 485 T N 0.085 114.610 114.554 -0.048 0.000 2.853 485 T HA 0.071 4.421 4.350 0.000 0.000 0.298 485 T C 1.121 175.791 174.700 -0.051 0.000 0.978 485 T CA 0.734 62.791 62.100 -0.073 0.000 1.152 485 T CB 0.743 69.558 68.868 -0.087 0.000 0.914 485 T HN 0.503 nan 8.240 nan 0.000 0.539 486 T N 3.770 118.287 114.554 -0.061 0.000 3.023 486 T HA 0.171 4.521 4.350 0.000 0.000 0.253 486 T C 0.414 175.100 174.700 -0.023 0.000 1.038 486 T CA 0.090 62.170 62.100 -0.033 0.000 0.962 486 T CB 0.443 69.293 68.868 -0.030 0.000 1.018 486 T HN 0.592 nan 8.240 nan 0.000 0.521 487 T N 1.682 116.220 114.554 -0.028 0.000 2.863 487 T HA 0.514 4.864 4.350 0.000 0.000 0.285 487 T C -0.038 174.684 174.700 0.037 0.000 1.009 487 T CA -0.629 61.472 62.100 0.001 0.000 0.989 487 T CB 1.962 70.828 68.868 -0.003 0.000 1.004 487 T HN -0.050 nan 8.240 nan 0.000 0.455 488 S N 1.656 117.399 115.700 0.072 0.000 2.608 488 S HA 0.587 5.057 4.470 0.000 0.000 0.261 488 S C -0.683 174.060 174.600 0.238 0.000 1.314 488 S CA -0.581 57.707 58.200 0.146 0.000 0.992 488 S CB 0.124 63.387 63.200 0.105 0.000 0.935 488 S HN 0.747 nan 8.310 nan 0.000 0.564 489 Y N -1.015 119.288 120.300 0.005 0.000 2.689 489 Y HA 0.817 5.367 4.550 0.000 0.000 0.333 489 Y C -0.969 174.936 175.900 0.008 0.000 1.190 489 Y CA -1.590 56.515 58.100 0.009 0.000 1.063 489 Y CB 0.929 39.394 38.460 0.008 0.000 1.294 489 Y HN 0.698 nan 8.280 nan 0.000 0.466 490 E N 1.296 121.293 120.200 -0.338 0.000 2.375 490 E HA 0.390 4.740 4.350 0.000 0.000 0.280 490 E C -2.115 174.335 176.600 -0.249 0.000 0.972 490 E CA -0.940 55.212 56.400 -0.413 0.000 0.782 490 E CB 2.432 32.023 29.700 -0.181 0.000 1.229 490 E HN 0.721 nan 8.360 nan 0.000 0.439 491 K N 4.218 124.477 120.400 -0.235 0.000 2.394 491 K HA 0.488 4.808 4.320 0.000 0.000 0.260 491 K C -0.571 175.984 176.600 -0.076 0.000 0.967 491 K CA -0.333 55.892 56.287 -0.104 0.000 0.855 491 K CB 0.882 33.330 32.500 -0.087 0.000 1.101 491 K HN 0.387 nan 8.250 nan 0.000 0.433 492 I N 2.245 122.787 120.570 -0.045 0.000 3.861 492 I HA 0.521 4.691 4.170 0.000 0.000 0.262 492 I C 0.156 176.242 176.117 -0.051 0.000 1.269 492 I CA -1.144 60.126 61.300 -0.049 0.000 1.140 492 I CB 1.405 39.381 38.000 -0.040 0.000 1.424 492 I HN 0.346 nan 8.210 nan 0.000 0.527 493 V N -2.963 116.908 119.914 -0.070 0.000 3.089 493 V HA 0.937 5.057 4.120 0.000 0.000 0.312 493 V C -0.135 175.883 176.094 -0.126 0.000 1.433 493 V CA -0.155 62.094 62.300 -0.084 0.000 1.025 493 V CB 0.911 32.688 31.823 -0.076 0.000 1.077 493 V HN 1.097 nan 8.190 nan 0.000 0.478 494 G N 0.692 109.413 108.800 -0.132 0.000 2.263 494 G HA2 -0.021 3.939 3.960 0.000 0.000 0.207 494 G HA3 -0.021 3.939 3.960 0.000 0.000 0.207 494 G C 0.232 175.043 174.900 -0.149 0.000 1.072 494 G CA 0.720 45.717 45.100 -0.172 0.000 0.800 494 G HN 1.819 nan 8.290 nan 0.000 0.491 495 N N -1.593 117.039 118.700 -0.112 0.000 2.921 495 N HA -0.252 4.488 4.740 0.000 0.000 0.205 495 N C 0.483 175.942 175.510 -0.086 0.000 0.945 495 N CA 2.320 55.314 53.050 -0.093 0.000 1.048 495 N CB -1.166 37.263 38.487 -0.098 0.000 0.981 495 N HN 1.400 nan 8.380 nan 0.000 0.590 496 T N -0.654 113.840 114.554 -0.101 0.000 2.861 496 T HA 0.546 4.896 4.350 0.000 0.000 0.287 496 T C -0.499 174.164 174.700 -0.061 0.000 1.003 496 T CA -0.845 61.209 62.100 -0.076 0.000 0.977 496 T CB 2.355 71.162 68.868 -0.100 0.000 0.996 496 T HN 0.139 nan 8.240 nan 0.000 0.448 497 K N 1.970 122.361 120.400 -0.015 0.000 2.350 497 K HA 0.538 4.858 4.320 0.000 0.000 0.279 497 K C -0.681 175.943 176.600 0.041 0.000 1.027 497 K CA -0.646 55.642 56.287 0.002 0.000 0.969 497 K CB 1.086 33.594 32.500 0.014 0.000 0.954 497 K HN 0.460 nan 8.250 nan 0.000 0.474 498 V N 4.415 124.350 119.914 0.036 0.000 2.656 498 V HA 0.349 4.469 4.120 0.000 0.000 0.307 498 V C -0.283 175.859 176.094 0.080 0.000 1.051 498 V CA -0.974 61.380 62.300 0.090 0.000 0.893 498 V CB 1.723 33.590 31.823 0.074 0.000 0.999 498 V HN 0.625 nan 8.190 nan 0.000 0.426 499 L N 3.363 124.654 121.223 0.112 0.000 2.309 499 L HA 0.601 4.941 4.340 0.000 0.000 0.282 499 L C 0.002 176.938 176.870 0.109 0.000 1.036 499 L CA -0.217 54.689 54.840 0.110 0.000 0.806 499 L CB 1.732 43.874 42.059 0.138 0.000 1.220 499 L HN 0.753 nan 8.230 nan 0.000 0.429 500 E N 4.148 124.395 120.200 0.079 0.000 2.182 500 E HA 0.415 4.765 4.350 0.000 0.000 0.258 500 E C -1.263 175.377 176.600 0.067 0.000 0.879 500 E CA -0.777 55.665 56.400 0.070 0.000 0.754 500 E CB 1.426 31.151 29.700 0.043 0.000 1.162 500 E HN 0.455 nan 8.360 nan 0.000 0.419 501 I N 1.964 122.578 120.570 0.073 0.000 2.648 501 I HA 0.647 4.817 4.170 0.000 0.000 0.304 501 I C -2.605 173.530 176.117 0.029 0.000 1.009 501 I CA -2.860 58.476 61.300 0.061 0.000 1.114 501 I CB 1.343 39.381 38.000 0.063 0.000 1.293 501 I HN 0.229 nan 8.210 nan 0.000 0.449 502 P HA 0.270 nan 4.420 nan 0.000 0.284 502 P C -1.095 176.197 177.300 -0.014 0.000 1.253 502 P CA -0.211 62.892 63.100 0.003 0.000 0.800 502 P CB 1.523 33.229 31.700 0.011 0.000 0.961 503 L N 3.523 124.726 121.223 -0.034 0.000 2.301 503 L HA 0.308 4.648 4.340 0.000 0.000 0.278 503 L C 0.443 177.292 176.870 -0.034 0.000 1.022 503 L CA -0.299 54.510 54.840 -0.052 0.000 0.854 503 L CB 0.606 42.607 42.059 -0.097 0.000 1.226 503 L HN 0.339 nan 8.230 nan 0.000 0.429 504 E N 5.317 125.513 120.200 -0.008 0.000 2.191 504 E HA 0.257 4.607 4.350 0.000 0.000 0.274 504 E C -1.682 174.939 176.600 0.035 0.000 0.948 504 E CA -1.824 54.587 56.400 0.018 0.000 0.802 504 E CB 1.639 31.350 29.700 0.018 0.000 1.137 504 E HN 0.337 nan 8.360 nan 0.000 0.397 505 P HA -0.161 nan 4.420 nan 0.000 0.222 505 P C 0.489 177.812 177.300 0.038 0.000 1.147 505 P CA 0.994 64.137 63.100 0.070 0.000 0.790 505 P CB 0.366 32.117 31.700 0.085 0.000 0.780 506 K N 0.845 121.262 120.400 0.029 0.000 2.113 506 K HA -0.147 4.173 4.320 0.000 0.000 0.208 506 K C 1.239 177.849 176.600 0.015 0.000 1.047 506 K CA 1.532 57.830 56.287 0.019 0.000 0.928 506 K CB -1.081 31.428 32.500 0.016 0.000 0.716 506 K HN 0.269 nan 8.250 nan 0.000 0.446 507 N N 0.147 118.857 118.700 0.016 0.000 2.251 507 N HA 0.092 4.832 4.740 0.000 0.000 0.217 507 N C -0.931 174.589 175.510 0.017 0.000 1.124 507 N CA -0.040 53.017 53.050 0.012 0.000 0.843 507 N CB 0.211 38.702 38.487 0.006 0.000 1.024 507 N HN 0.234 nan 8.380 nan 0.000 0.501 508 N N 1.085 119.800 118.700 0.025 0.000 2.783 508 N HA -0.184 4.556 4.740 0.000 0.000 0.247 508 N C -0.654 174.885 175.510 0.048 0.000 1.089 508 N CA -0.041 53.029 53.050 0.033 0.000 0.690 508 N CB -0.440 38.061 38.487 0.023 0.000 0.991 508 N HN 0.058 nan 8.380 nan 0.000 0.552 509 M N -1.373 118.254 119.600 0.044 0.000 2.253 509 M HA -0.244 4.236 4.480 0.000 0.000 0.199 509 M C 0.158 176.456 176.300 -0.003 0.000 0.342 509 M CA 1.480 56.793 55.300 0.022 0.000 0.417 509 M CB -2.060 30.567 32.600 0.045 0.000 1.338 509 M HN 0.419 nan 8.290 nan 0.000 0.920 510 R N -0.177 120.319 120.500 -0.006 0.000 2.664 510 R HA 0.826 5.166 4.340 0.000 0.000 0.286 510 R C -0.582 175.692 176.300 -0.044 0.000 0.967 510 R CA 0.059 56.145 56.100 -0.024 0.000 0.933 510 R CB 1.713 32.013 30.300 -0.001 0.000 1.146 510 R HN 0.361 nan 8.270 nan 0.000 0.468 511 A N 1.972 124.746 122.820 -0.077 0.000 2.398 511 A HA 0.458 4.778 4.320 0.000 0.000 0.301 511 A C -1.094 176.440 177.584 -0.085 0.000 1.041 511 A CA -0.653 51.337 52.037 -0.079 0.000 0.711 511 A CB 1.878 20.817 19.000 -0.102 0.000 1.240 511 A HN 0.641 nan 8.150 nan 0.000 0.420 512 T N 3.618 118.142 114.554 -0.050 0.000 2.744 512 T HA 0.399 4.749 4.350 0.000 0.000 0.291 512 T C 0.116 174.789 174.700 -0.045 0.000 0.957 512 T CA -0.123 61.958 62.100 -0.032 0.000 1.002 512 T CB 0.272 69.137 68.868 -0.006 0.000 0.919 512 T HN 0.404 nan 8.240 nan 0.000 0.468 513 I N 5.091 125.644 120.570 -0.028 0.000 2.268 513 I HA 0.231 4.402 4.170 0.000 0.000 0.290 513 I C 0.363 176.447 176.117 -0.055 0.000 1.125 513 I CA -0.607 60.688 61.300 -0.008 0.000 1.236 513 I CB -0.145 37.892 38.000 0.062 0.000 1.469 513 I HN 0.700 nan 8.210 nan 0.000 0.512 514 D N 2.391 122.670 120.400 -0.201 0.000 2.599 514 D HA 0.055 4.695 4.640 0.000 0.000 0.249 514 D C 0.946 177.109 176.300 -0.228 0.000 1.313 514 D CA -0.249 53.466 54.000 -0.475 0.000 0.815 514 D CB -0.373 39.789 40.800 -1.064 0.000 1.077 514 D HN 0.461 nan 8.370 nan 0.000 0.492 515 C N -1.480 117.765 119.300 -0.091 0.000 3.255 515 C HA 0.861 5.321 4.460 0.000 0.000 0.282 515 C C 0.700 175.702 174.990 0.021 0.000 1.441 515 C CA -0.582 58.406 59.018 -0.051 0.000 1.785 515 C CB -0.928 26.787 27.740 -0.042 0.000 2.583 515 C HN 0.353 nan 8.230 nan 0.000 0.615 516 A N 1.007 123.852 122.820 0.042 0.000 2.273 516 A HA 0.783 5.103 4.320 0.000 0.000 0.315 516 A C 0.423 178.051 177.584 0.072 0.000 1.256 516 A CA 0.486 52.568 52.037 0.074 0.000 0.851 516 A CB 0.266 19.308 19.000 0.069 0.000 1.172 516 A HN 0.776 nan 8.150 nan 0.000 0.508 517 G N 0.525 109.418 108.800 0.155 0.000 2.795 517 G HA2 0.659 4.619 3.960 0.000 0.000 0.267 517 G HA3 0.659 4.619 3.960 0.000 0.000 0.267 517 G C -0.655 174.329 174.900 0.141 0.000 1.362 517 G CA -0.682 44.530 45.100 0.187 0.000 1.048 517 G HN 0.662 nan 8.290 nan 0.000 0.547 518 I N 0.764 121.434 120.570 0.166 0.000 2.540 518 I HA 0.189 4.359 4.170 0.000 0.000 0.280 518 I C -0.891 175.152 176.117 -0.123 0.000 1.083 518 I CA -0.455 60.875 61.300 0.050 0.000 1.080 518 I CB 1.739 39.731 38.000 -0.012 0.000 1.205 518 I HN 0.259 nan 8.210 nan 0.000 0.459 519 L N 6.654 127.773 121.223 -0.174 0.000 2.439 519 L HA 0.424 4.764 4.340 0.000 0.000 0.261 519 L C -0.123 176.590 176.870 -0.262 0.000 1.153 519 L CA 0.264 54.845 54.840 -0.431 0.000 0.808 519 L CB 0.844 42.836 42.059 -0.113 0.000 1.126 519 L HN 0.570 nan 8.230 nan 0.000 0.460 520 K N 4.312 124.436 120.400 -0.460 0.000 2.502 520 K HA 0.499 4.819 4.320 0.000 0.000 0.254 520 K C -1.311 174.984 176.600 -0.509 0.000 0.947 520 K CA -0.514 55.395 56.287 -0.630 0.000 0.834 520 K CB 0.772 32.740 32.500 -0.888 0.000 1.112 520 K HN 0.713 nan 8.250 nan 0.000 0.427 521 L N 3.067 124.098 121.223 -0.319 0.000 2.472 521 L HA 0.329 4.670 4.340 0.000 0.000 0.260 521 L C 0.543 177.368 176.870 -0.074 0.000 1.209 521 L CA -0.562 54.203 54.840 -0.124 0.000 0.817 521 L CB 0.478 42.515 42.059 -0.037 0.000 1.106 521 L HN 0.568 nan 8.230 nan 0.000 0.479 522 R N 1.182 121.703 120.500 0.036 0.000 2.242 522 R HA 0.099 4.439 4.340 0.000 0.000 0.334 522 R C 1.043 177.390 176.300 0.078 0.000 1.071 522 R CA 0.010 56.157 56.100 0.079 0.000 0.922 522 R CB 0.225 30.585 30.300 0.100 0.000 1.023 522 R HN 0.575 nan 8.270 nan 0.000 0.458 523 N N 2.091 120.791 118.700 -0.001 0.000 2.161 523 N HA -0.402 4.338 4.740 0.000 0.000 0.199 523 N C 1.601 177.143 175.510 0.054 0.000 0.990 523 N CA 1.966 54.967 53.050 -0.081 0.000 0.902 523 N CB -0.154 38.206 38.487 -0.212 0.000 1.074 523 N HN 0.646 nan 8.380 nan 0.000 0.556 524 A N 1.664 124.504 122.820 0.033 0.000 1.841 524 A HA -0.234 4.086 4.320 0.000 0.000 0.216 524 A C 1.734 179.361 177.584 0.072 0.000 1.199 524 A CA 2.054 54.119 52.037 0.046 0.000 0.621 524 A CB -0.762 18.255 19.000 0.028 0.000 0.835 524 A HN 0.242 nan 8.150 nan 0.000 0.445 525 D N -0.185 120.256 120.400 0.069 0.000 2.220 525 D HA -0.190 4.450 4.640 0.000 0.000 0.198 525 D C 1.768 178.114 176.300 0.077 0.000 1.001 525 D CA 1.405 55.443 54.000 0.064 0.000 0.875 525 D CB -0.259 40.576 40.800 0.058 0.000 0.921 525 D HN 0.384 nan 8.370 nan 0.000 0.454 526 I N 0.844 121.496 120.570 0.137 0.000 2.260 526 I HA -0.107 4.063 4.170 0.000 0.000 0.237 526 I C 2.143 178.338 176.117 0.130 0.000 1.075 526 I CA 0.712 62.096 61.300 0.139 0.000 1.376 526 I CB -1.172 36.979 38.000 0.251 0.000 1.107 526 I HN 0.000 nan 8.210 nan 0.000 0.420 527 E N 0.905 121.233 120.200 0.213 0.000 2.393 527 E HA -0.208 4.142 4.350 0.000 0.000 0.201 527 E C 1.939 178.586 176.600 0.078 0.000 1.025 527 E CA 0.506 56.997 56.400 0.151 0.000 0.856 527 E CB -0.044 29.745 29.700 0.149 0.000 0.771 527 E HN 0.265 nan 8.360 nan 0.000 0.526 528 L N 1.521 122.784 121.223 0.066 0.000 2.554 528 L HA 0.021 4.361 4.340 0.000 0.000 0.226 528 L C 0.654 177.540 176.870 0.026 0.000 1.137 528 L CA 0.686 55.550 54.840 0.040 0.000 0.863 528 L CB -0.304 41.777 42.059 0.037 0.000 0.985 528 L HN 0.042 nan 8.230 nan 0.000 0.451 529 R N 0.681 121.195 120.500 0.023 0.000 2.312 529 R HA 0.247 4.587 4.340 0.000 0.000 0.311 529 R C -0.141 176.160 176.300 0.001 0.000 1.004 529 R CA -0.863 55.241 56.100 0.006 0.000 0.902 529 R CB 1.031 31.329 30.300 -0.004 0.000 1.073 529 R HN -0.194 nan 8.270 nan 0.000 0.457 530 K N 2.191 122.590 120.400 -0.002 0.000 2.440 530 K HA 0.025 4.345 4.320 0.000 0.000 0.275 530 K C 0.731 177.325 176.600 -0.010 0.000 1.082 530 K CA 1.778 58.063 56.287 -0.004 0.000 1.135 530 K CB -0.089 32.407 32.500 -0.005 0.000 0.864 530 K HN 0.893 nan 8.250 nan 0.000 0.479 531 G N 3.414 112.209 108.800 -0.008 0.000 2.799 531 G HA2 -0.187 3.773 3.960 0.000 0.000 0.200 531 G HA3 -0.187 3.773 3.960 0.000 0.000 0.200 531 G C -0.518 174.374 174.900 -0.014 0.000 1.206 531 G CA -0.393 44.699 45.100 -0.014 0.000 0.827 531 G HN 0.579 nan 8.290 nan 0.000 0.511 532 E N 1.853 122.042 120.200 -0.017 0.000 2.415 532 E HA 0.405 4.755 4.350 0.000 0.000 0.263 532 E C 1.430 178.037 176.600 0.011 0.000 0.995 532 E CA 0.952 57.341 56.400 -0.019 0.000 0.915 532 E CB 1.296 30.974 29.700 -0.037 0.000 0.951 532 E HN 0.642 nan 8.360 nan 0.000 0.449 533 T N -1.063 113.499 114.554 0.014 0.000 2.975 533 T HA 0.080 4.430 4.350 0.000 0.000 0.261 533 T C 0.513 175.246 174.700 0.056 0.000 0.984 533 T CA -0.425 61.693 62.100 0.031 0.000 0.911 533 T CB 0.438 69.316 68.868 0.017 0.000 1.127 533 T HN 0.182 nan 8.240 nan 0.000 0.514 534 D N 1.970 122.409 120.400 0.065 0.000 2.358 534 D HA 0.375 5.015 4.640 0.000 0.000 0.244 534 D C 0.114 176.566 176.300 0.253 0.000 1.163 534 D CA -0.461 53.610 54.000 0.118 0.000 0.945 534 D CB 1.089 41.938 40.800 0.081 0.000 1.152 534 D HN 0.599 nan 8.370 nan 0.000 0.451 535 I N -2.031 118.692 120.570 0.255 0.000 2.646 535 I HA 0.556 4.726 4.170 0.000 0.000 0.299 535 I C 1.001 177.098 176.117 -0.033 0.000 1.036 535 I CA -0.947 60.456 61.300 0.172 0.000 1.074 535 I CB 2.097 40.122 38.000 0.041 0.000 1.258 535 I HN 0.333 nan 8.210 nan 0.000 0.430 536 G N 3.828 112.190 108.800 -0.730 0.000 2.395 536 G HA2 -0.016 3.944 3.960 0.000 0.000 0.214 536 G HA3 -0.016 3.944 3.960 0.000 0.000 0.214 536 G C 0.843 175.511 174.900 -0.386 0.000 1.177 536 G CA -0.209 44.195 45.100 -1.160 0.000 0.794 536 G HN 0.639 nan 8.290 nan 0.000 0.532 537 R N 0.929 121.272 120.500 -0.261 0.000 2.489 537 R HA -0.090 4.250 4.340 0.000 0.000 0.287 537 R C 0.715 176.983 176.300 -0.054 0.000 0.902 537 R CA 0.881 56.910 56.100 -0.118 0.000 1.136 537 R CB -0.052 30.201 30.300 -0.078 0.000 0.872 537 R HN 0.417 nan 8.270 nan 0.000 0.421 538 K N 0.617 121.004 120.400 -0.023 0.000 3.445 538 K HA -0.312 4.008 4.320 0.000 0.000 0.316 538 K C -0.084 176.541 176.600 0.042 0.000 1.278 538 K CA 1.811 58.104 56.287 0.011 0.000 0.976 538 K CB -0.685 31.820 32.500 0.008 0.000 1.238 538 K HN 0.599 nan 8.250 nan 0.000 0.430 539 N N 1.055 119.789 118.700 0.057 0.000 2.817 539 N HA 0.085 4.825 4.740 0.000 0.000 0.234 539 N C -0.188 175.483 175.510 0.268 0.000 1.066 539 N CA 0.274 53.413 53.050 0.148 0.000 0.926 539 N CB 0.794 39.381 38.487 0.167 0.000 1.176 539 N HN 0.170 nan 8.380 nan 0.000 0.506 540 T N -0.632 114.049 114.554 0.211 0.000 3.339 540 T HA 0.366 4.716 4.350 0.000 0.000 0.292 540 T C 0.298 175.034 174.700 0.060 0.000 1.012 540 T CA -0.600 61.639 62.100 0.233 0.000 0.937 540 T CB -0.033 68.945 68.868 0.184 0.000 1.164 540 T HN 0.138 nan 8.240 nan 0.000 0.509 541 R N 0.530 121.079 120.500 0.082 0.000 2.486 541 R HA 0.833 5.173 4.340 0.000 0.000 0.286 541 R C -0.905 175.371 176.300 -0.041 0.000 0.999 541 R CA -0.614 55.474 56.100 -0.019 0.000 0.993 541 R CB 2.034 32.339 30.300 0.010 0.000 1.084 541 R HN 0.162 nan 8.270 nan 0.000 0.487 542 V N 1.671 121.500 119.914 -0.141 0.000 3.206 542 V HA 0.518 4.638 4.120 0.000 0.000 0.305 542 V C -0.686 175.328 176.094 -0.132 0.000 1.257 542 V CA -0.919 61.287 62.300 -0.156 0.000 1.057 542 V CB 3.074 34.635 31.823 -0.437 0.000 1.075 542 V HN 0.675 nan 8.190 nan 0.000 0.443 543 R N 1.265 121.686 120.500 -0.131 0.000 2.564 543 R HA 0.581 4.921 4.340 0.000 0.000 0.284 543 R C -1.584 174.556 176.300 -0.266 0.000 1.031 543 R CA -0.776 55.226 56.100 -0.162 0.000 0.904 543 R CB 2.168 32.394 30.300 -0.123 0.000 1.199 543 R HN 0.529 nan 8.270 nan 0.000 0.443 544 L N 3.416 124.448 121.223 -0.319 0.000 2.360 544 L HA 0.292 4.632 4.340 0.000 0.000 0.276 544 L C -0.319 176.064 176.870 -0.811 0.000 1.121 544 L CA -0.403 54.108 54.840 -0.549 0.000 0.845 544 L CB 1.133 42.901 42.059 -0.486 0.000 1.143 544 L HN 0.263 nan 8.230 nan 0.000 0.452 545 V N 4.184 123.466 119.914 -1.054 0.000 2.417 545 V HA 0.429 4.549 4.120 0.000 0.000 0.291 545 V C -0.444 175.012 176.094 -1.063 0.000 1.024 545 V CA -0.523 61.136 62.300 -1.069 0.000 0.861 545 V CB 1.471 32.396 31.823 -1.498 0.000 0.985 545 V HN 0.342 nan 8.190 nan 0.000 0.436 546 F N 3.643 123.442 119.950 -0.253 0.000 2.495 546 F HA 0.761 5.288 4.527 0.000 0.000 0.327 546 F C 0.413 176.160 175.800 -0.088 0.000 1.103 546 F CA -0.711 57.206 58.000 -0.138 0.000 0.949 546 F CB 1.805 40.739 39.000 -0.111 0.000 1.142 546 F HN 0.262 nan 8.300 nan 0.000 0.457 547 R N 1.353 121.928 120.500 0.126 0.000 2.725 547 R HA 0.852 5.192 4.340 0.000 0.000 0.277 547 R C -1.657 174.578 176.300 -0.108 0.000 0.987 547 R CA -1.126 54.975 56.100 0.001 0.000 0.901 547 R CB 2.928 33.233 30.300 0.008 0.000 1.207 547 R HN 0.539 nan 8.270 nan 0.000 0.463 548 V N -1.014 118.777 119.914 -0.205 0.000 2.841 548 V HA 0.547 4.667 4.120 0.000 0.000 0.310 548 V C -0.941 174.984 176.094 -0.281 0.000 1.090 548 V CA -0.913 61.258 62.300 -0.214 0.000 0.930 548 V CB 2.301 34.045 31.823 -0.131 0.000 1.014 548 V HN 0.761 nan 8.190 nan 0.000 0.425 549 H N 4.459 123.543 119.070 0.024 0.000 2.725 549 H HA 0.531 5.087 4.556 0.000 0.000 0.283 549 H C -0.478 174.858 175.328 0.014 0.000 1.110 549 H CA -0.543 55.529 56.048 0.040 0.000 1.289 549 H CB 1.423 31.225 29.762 0.068 0.000 1.400 549 H HN 0.663 nan 8.280 nan 0.000 0.493 550 I N 5.490 126.135 120.570 0.124 0.000 2.347 550 I HA 0.134 4.304 4.170 0.000 0.000 0.294 550 I C -2.151 174.061 176.117 0.159 0.000 1.090 550 I CA -1.615 59.741 61.300 0.093 0.000 1.314 550 I CB 0.740 38.821 38.000 0.135 0.000 1.423 550 I HN 0.136 nan 8.210 nan 0.000 0.503 551 P HA 0.224 nan 4.420 nan 0.000 0.287 551 P C -0.916 176.488 177.300 0.173 0.000 1.281 551 P CA -0.341 62.843 63.100 0.139 0.000 0.781 551 P CB 0.685 32.451 31.700 0.110 0.000 0.903 552 E N 1.035 121.325 120.200 0.150 0.000 2.191 552 E HA 0.122 4.472 4.350 0.000 0.000 0.278 552 E C 0.903 177.560 176.600 0.096 0.000 0.972 552 E CA -0.367 56.120 56.400 0.146 0.000 0.804 552 E CB 1.008 30.789 29.700 0.136 0.000 1.110 552 E HN 0.391 nan 8.360 nan 0.000 0.394 553 S N 1.310 117.060 115.700 0.082 0.000 2.428 553 S HA -0.267 4.203 4.470 0.000 0.000 0.240 553 S C 1.781 176.408 174.600 0.045 0.000 1.036 553 S CA 1.741 59.974 58.200 0.055 0.000 1.009 553 S CB -0.492 62.733 63.200 0.042 0.000 0.803 553 S HN 0.544 nan 8.310 nan 0.000 0.486 554 S N 0.683 116.410 115.700 0.046 0.000 2.547 554 S HA 0.356 4.826 4.470 0.000 0.000 0.235 554 S C 1.744 176.363 174.600 0.033 0.000 0.980 554 S CA 0.643 58.864 58.200 0.034 0.000 0.941 554 S CB -0.757 62.461 63.200 0.030 0.000 0.763 554 S HN 1.438 nan 8.310 nan 0.000 0.532 555 G N 1.126 109.951 108.800 0.041 0.000 2.234 555 G HA2 -0.272 3.688 3.960 0.000 0.000 0.235 555 G HA3 -0.272 3.688 3.960 0.000 0.000 0.235 555 G C 0.282 175.206 174.900 0.040 0.000 0.997 555 G CA 0.042 45.164 45.100 0.037 0.000 0.623 555 G HN 0.624 nan 8.290 nan 0.000 0.514 556 R N 0.270 120.795 120.500 0.043 0.000 2.822 556 R HA 0.535 4.875 4.340 0.000 0.000 0.277 556 R C -0.326 176.009 176.300 0.059 0.000 1.102 556 R CA -0.038 56.087 56.100 0.042 0.000 1.207 556 R CB 0.065 30.387 30.300 0.036 0.000 1.139 556 R HN 0.151 nan 8.270 nan 0.000 0.557 557 I N 2.823 123.427 120.570 0.056 0.000 2.468 557 I HA 0.190 4.360 4.170 0.000 0.000 0.284 557 I C -0.634 175.535 176.117 0.086 0.000 1.038 557 I CA -0.597 60.748 61.300 0.076 0.000 1.083 557 I CB 1.761 39.790 38.000 0.049 0.000 1.223 557 I HN 0.270 nan 8.210 nan 0.000 0.443 558 V N 5.367 125.355 119.914 0.123 0.000 2.383 558 V HA 0.369 4.489 4.120 0.000 0.000 0.275 558 V C 0.499 176.680 176.094 0.144 0.000 1.036 558 V CA -0.315 62.055 62.300 0.116 0.000 0.889 558 V CB 1.440 33.350 31.823 0.145 0.000 0.985 558 V HN 0.754 nan 8.190 nan 0.000 0.459 559 S N 6.677 122.446 115.700 0.115 0.000 2.520 559 S HA 0.641 5.111 4.470 0.000 0.000 0.324 559 S C -0.275 174.344 174.600 0.032 0.000 1.069 559 S CA -0.483 57.791 58.200 0.124 0.000 1.121 559 S CB 0.553 63.879 63.200 0.209 0.000 0.971 559 S HN 0.501 nan 8.310 nan 0.000 0.463 560 L N 2.797 124.028 121.223 0.012 0.000 2.387 560 L HA 0.680 5.020 4.340 0.000 0.000 0.266 560 L C 0.113 176.975 176.870 -0.014 0.000 1.059 560 L CA -0.658 54.186 54.840 0.007 0.000 0.801 560 L CB 1.025 43.100 42.059 0.027 0.000 1.223 560 L HN 0.556 nan 8.230 nan 0.000 0.456 561 Q N 0.480 120.281 119.800 0.003 0.000 2.527 561 Q HA 0.543 4.883 4.340 0.000 0.000 0.280 561 Q C -1.661 174.350 176.000 0.019 0.000 0.977 561 Q CA -0.577 55.236 55.803 0.017 0.000 0.837 561 Q CB 2.801 31.556 28.738 0.028 0.000 1.454 561 Q HN 0.785 nan 8.270 nan 0.000 0.387 562 T N -1.062 113.512 114.554 0.033 0.000 2.821 562 T HA 0.917 5.267 4.350 0.000 0.000 0.306 562 T C -1.490 173.214 174.700 0.007 0.000 1.313 562 T CA -0.244 61.878 62.100 0.035 0.000 1.012 562 T CB 1.641 70.550 68.868 0.069 0.000 1.298 562 T HN 0.815 nan 8.240 nan 0.000 0.502 563 A N 1.472 124.287 122.820 -0.008 0.000 2.414 563 A HA 0.850 5.170 4.320 0.000 0.000 0.306 563 A C 0.399 177.973 177.584 -0.017 0.000 1.054 563 A CA -0.427 51.566 52.037 -0.074 0.000 0.724 563 A CB 1.422 20.364 19.000 -0.096 0.000 1.267 563 A HN 1.651 nan 8.150 nan 0.000 0.418 564 S N 2.300 117.978 115.700 -0.038 0.000 2.633 564 S HA 0.266 4.736 4.470 0.000 0.000 0.257 564 S C 0.397 174.985 174.600 -0.021 0.000 1.265 564 S CA -0.545 57.664 58.200 0.014 0.000 0.980 564 S CB 0.039 63.245 63.200 0.010 0.000 1.017 564 S HN 0.708 nan 8.310 nan 0.000 0.577 565 N N 2.163 120.857 118.700 -0.010 0.000 2.327 565 N HA 0.402 5.142 4.740 0.000 0.000 0.257 565 N C -2.486 172.999 175.510 -0.043 0.000 1.281 565 N CA -1.380 51.659 53.050 -0.019 0.000 0.942 565 N CB -0.545 37.938 38.487 -0.007 0.000 1.199 565 N HN 0.516 nan 8.380 nan 0.000 0.532 566 P HA 0.218 nan 4.420 nan 0.000 0.275 566 P C -0.748 176.497 177.300 -0.091 0.000 1.228 566 P CA 0.062 63.122 63.100 -0.067 0.000 0.786 566 P CB 0.813 32.480 31.700 -0.056 0.000 0.927 567 I N 1.349 121.848 120.570 -0.118 0.000 2.439 567 I HA 0.287 4.457 4.170 0.000 0.000 0.285 567 I C 0.448 176.463 176.117 -0.169 0.000 1.021 567 I CA -1.150 60.069 61.300 -0.135 0.000 1.091 567 I CB 0.997 38.921 38.000 -0.126 0.000 1.242 567 I HN 0.368 nan 8.210 nan 0.000 0.439 568 E N 4.640 124.710 120.200 -0.216 0.000 2.360 568 E HA 0.173 4.523 4.350 0.000 0.000 0.269 568 E C -0.571 175.978 176.600 -0.085 0.000 1.022 568 E CA 0.169 56.458 56.400 -0.185 0.000 0.887 568 E CB 0.740 30.244 29.700 -0.328 0.000 0.990 568 E HN 0.619 nan 8.360 nan 0.000 0.426 569 C N 4.675 123.942 119.300 -0.055 0.000 2.624 569 C HA 0.448 4.908 4.460 0.000 0.000 0.263 569 C C -0.720 174.340 174.990 0.116 0.000 1.587 569 C CA -0.304 58.722 59.018 0.014 0.000 1.718 569 C CB -1.805 25.842 27.740 -0.155 0.000 3.050 569 C HN 0.616 nan 8.230 nan 0.000 0.517 570 S N -0.596 115.170 115.700 0.110 0.000 2.546 570 S HA 0.555 5.025 4.470 0.000 0.000 0.274 570 S C -0.887 173.780 174.600 0.111 0.000 1.121 570 S CA -0.549 57.726 58.200 0.124 0.000 0.887 570 S CB 1.318 64.585 63.200 0.112 0.000 1.094 570 S HN 0.559 nan 8.310 nan 0.000 0.474 577 L N -0.762 120.446 121.223 -0.026 0.000 2.439 577 L HA 0.628 4.968 4.340 0.000 0.000 0.261 577 L C -2.179 174.663 176.870 -0.046 0.000 1.153 577 L CA -2.201 52.618 54.840 -0.034 0.000 0.808 577 L CB -0.894 41.141 42.059 -0.039 0.000 1.126 577 L HN -0.248 nan 8.230 nan 0.000 0.460 578 P HA 0.157 nan 4.420 nan 0.000 0.270 578 P C -1.049 176.206 177.300 -0.075 0.000 1.227 578 P CA 0.044 63.121 63.100 -0.038 0.000 0.788 578 P CB 0.632 32.408 31.700 0.126 0.000 0.926 579 M N 0.671 120.161 119.600 -0.184 0.000 2.255 579 M HA 0.234 4.714 4.480 0.000 0.000 0.275 579 M C -1.138 175.110 176.300 -0.087 0.000 1.050 579 M CA -0.705 54.518 55.300 -0.129 0.000 0.978 579 M CB 2.551 35.059 32.600 -0.154 0.000 1.761 579 M HN -0.068 nan 8.290 nan 0.000 0.479 580 V N 3.047 123.001 119.914 0.067 0.000 2.394 580 V HA 0.323 4.443 4.120 0.000 0.000 0.282 580 V C 0.290 176.430 176.094 0.077 0.000 1.031 580 V CA -0.212 62.194 62.300 0.177 0.000 0.881 580 V CB 1.424 33.355 31.823 0.179 0.000 0.982 580 V HN 0.926 nan 8.190 nan 0.000 0.451 581 E N 3.338 123.592 120.200 0.090 0.000 2.290 581 E HA 0.227 4.577 4.350 0.000 0.000 0.199 581 E C 0.788 177.426 176.600 0.063 0.000 0.912 581 E CA -0.007 56.423 56.400 0.050 0.000 0.924 581 E CB 0.976 30.693 29.700 0.029 0.000 0.901 581 E HN 0.560 nan 8.360 nan 0.000 0.487 582 R N 0.882 121.437 120.500 0.091 0.000 2.698 582 R HA 0.241 4.581 4.340 0.000 0.000 0.275 582 R C -1.583 174.783 176.300 0.110 0.000 1.001 582 R CA -0.413 55.738 56.100 0.084 0.000 0.896 582 R CB 1.598 31.934 30.300 0.061 0.000 1.218 582 R HN -0.100 nan 8.270 nan 0.000 0.462 583 Q N 2.033 121.903 119.800 0.116 0.000 2.333 583 Q HA 0.123 4.463 4.340 0.000 0.000 0.268 583 Q C -0.523 175.535 176.000 0.096 0.000 1.007 583 Q CA -0.601 55.292 55.803 0.149 0.000 0.810 583 Q CB 2.300 31.183 28.738 0.241 0.000 1.264 583 Q HN 0.694 nan 8.270 nan 0.000 0.452 584 D N 2.081 122.521 120.400 0.066 0.000 2.116 584 D HA -0.146 4.494 4.640 0.000 0.000 0.193 584 D C 0.246 176.581 176.300 0.058 0.000 0.998 584 D CA 1.746 55.774 54.000 0.047 0.000 0.836 584 D CB 0.468 41.285 40.800 0.028 0.000 0.951 584 D HN 0.621 nan 8.370 nan 0.000 0.449 585 T N -3.415 111.190 114.554 0.086 0.000 2.924 585 T HA 0.455 4.805 4.350 0.000 0.000 0.291 585 T C 0.040 174.776 174.700 0.059 0.000 1.045 585 T CA -0.829 61.311 62.100 0.068 0.000 1.015 585 T CB 1.895 70.820 68.868 0.094 0.000 1.103 585 T HN -0.136 nan 8.240 nan 0.000 0.496 586 D N 0.009 120.352 120.400 -0.094 0.000 2.422 586 D HA 0.209 4.849 4.640 0.000 0.000 0.218 586 D C 0.886 176.742 176.300 -0.740 0.000 1.047 586 D CA 0.529 54.401 54.000 -0.214 0.000 0.885 586 D CB 0.697 41.426 40.800 -0.118 0.000 1.035 586 D HN 0.744 nan 8.370 nan 0.000 0.502 587 S N -1.937 113.310 115.700 -0.754 0.000 2.840 587 S HA 0.751 5.221 4.470 0.000 0.000 0.307 587 S C -0.821 173.409 174.600 -0.617 0.000 1.180 587 S CA -0.630 56.919 58.200 -1.084 0.000 0.846 587 S CB 1.997 64.714 63.200 -0.805 0.000 1.233 587 S HN 0.246 nan 8.310 nan 0.000 0.548 588 C N -0.074 118.926 119.300 -0.501 0.000 2.959 588 C HA 0.534 4.994 4.460 0.000 0.000 0.327 588 C C -2.410 172.552 174.990 -0.046 0.000 1.315 588 C CA -0.527 58.419 59.018 -0.120 0.000 1.216 588 C CB -0.346 27.493 27.740 0.164 0.000 1.343 588 C HN 1.407 nan 8.230 nan 0.000 0.454 589 L N 2.283 123.572 121.223 0.109 0.000 2.330 589 L HA 0.890 5.230 4.340 0.000 0.000 0.271 589 L C 1.532 178.493 176.870 0.151 0.000 1.013 589 L CA 0.230 55.154 54.840 0.140 0.000 0.816 589 L CB -0.160 41.949 42.059 0.083 0.000 1.287 589 L HN 1.565 nan 8.230 nan 0.000 0.435 590 V N -0.750 119.149 119.914 -0.025 0.000 2.314 590 V HA -0.482 3.638 4.120 0.000 0.000 0.256 590 V C 2.104 178.132 176.094 -0.110 0.000 1.090 590 V CA 2.793 64.953 62.300 -0.234 0.000 1.105 590 V CB -2.262 29.344 31.823 -0.362 0.000 0.785 590 V HN 0.884 nan 8.190 nan 0.000 0.464 591 Y N 2.993 123.306 120.300 0.022 0.000 2.181 591 Y HA 0.235 4.785 4.550 0.000 0.000 0.284 591 Y C 2.193 178.120 175.900 0.045 0.000 1.179 591 Y CA 1.800 59.913 58.100 0.021 0.000 1.179 591 Y CB -1.390 37.081 38.460 0.019 0.000 0.973 591 Y HN 0.993 nan 8.280 nan 0.000 0.519 592 G N -1.517 107.432 108.800 0.249 0.000 2.525 592 G HA2 0.079 4.039 3.960 0.000 0.000 0.248 592 G HA3 0.079 4.039 3.960 0.000 0.000 0.248 592 G C 1.024 176.004 174.900 0.134 0.000 1.238 592 G CA 0.665 45.881 45.100 0.192 0.000 0.926 592 G HN 1.273 nan 8.290 nan 0.000 0.574 593 G N -1.552 107.289 108.800 0.068 0.000 3.206 593 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 593 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 593 G C 0.750 175.670 174.900 0.035 0.000 1.350 593 G CA 1.420 46.546 45.100 0.042 0.000 0.836 593 G HN 1.750 nan 8.290 nan 0.000 0.548 594 Q N 1.301 121.136 119.800 0.058 0.000 2.380 594 Q HA 0.184 4.524 4.340 0.000 0.000 0.338 594 Q C 0.472 176.497 176.000 0.041 0.000 1.193 594 Q CA 0.945 56.782 55.803 0.056 0.000 1.023 594 Q CB 0.254 29.039 28.738 0.079 0.000 1.252 594 Q HN 0.679 nan 8.270 nan 0.000 0.422 595 Q N 1.609 121.437 119.800 0.046 0.000 2.241 595 Q HA 0.487 4.827 4.340 0.000 0.000 0.254 595 Q C -1.311 174.720 176.000 0.052 0.000 0.917 595 Q CA -0.337 55.494 55.803 0.047 0.000 0.919 595 Q CB 1.157 29.933 28.738 0.064 0.000 1.237 595 Q HN 0.617 nan 8.270 nan 0.000 0.434 596 M N 5.268 124.884 119.600 0.027 0.000 2.259 596 M HA 0.472 4.952 4.480 0.000 0.000 0.304 596 M C -1.793 174.484 176.300 -0.040 0.000 1.019 596 M CA -0.534 54.772 55.300 0.010 0.000 0.922 596 M CB 1.259 33.846 32.600 -0.022 0.000 1.600 596 M HN 0.617 nan 8.290 nan 0.000 0.433 597 I N 5.842 126.382 120.570 -0.050 0.000 2.354 597 I HA 0.266 4.436 4.170 0.000 0.000 0.286 597 I C -1.154 174.870 176.117 -0.155 0.000 1.007 597 I CA -0.888 60.310 61.300 -0.170 0.000 1.167 597 I CB 1.313 39.218 38.000 -0.159 0.000 1.320 597 I HN 0.537 nan 8.210 nan 0.000 0.458 598 L N 6.401 127.488 121.223 -0.226 0.000 2.290 598 L HA 0.307 4.647 4.340 0.000 0.000 0.284 598 L C 0.309 177.147 176.870 -0.053 0.000 1.078 598 L CA 0.307 55.074 54.840 -0.121 0.000 0.815 598 L CB 1.091 43.029 42.059 -0.202 0.000 1.162 598 L HN 0.488 nan 8.230 nan 0.000 0.435 599 T N 3.224 117.842 114.554 0.106 0.000 2.853 599 T HA 0.739 5.089 4.350 0.000 0.000 0.317 599 T C 0.495 175.364 174.700 0.281 0.000 1.059 599 T CA -0.350 61.853 62.100 0.172 0.000 0.954 599 T CB 1.071 69.985 68.868 0.075 0.000 0.994 599 T HN 0.810 nan 8.240 nan 0.000 0.479 600 G N 2.436 111.508 108.800 0.454 0.000 3.000 600 G HA2 0.640 4.600 3.960 0.000 0.000 0.170 600 G HA3 0.640 4.600 3.960 0.000 0.000 0.170 600 G C -1.525 173.105 174.900 -0.450 0.000 1.160 600 G CA -0.635 44.445 45.100 -0.033 0.000 0.945 600 G HN 0.532 nan 8.290 nan 0.000 0.593 601 Q N -1.160 118.081 119.800 -0.932 0.000 2.605 601 Q HA 0.416 4.756 4.340 0.000 0.000 0.296 601 Q C -0.432 175.098 176.000 -0.782 0.000 1.056 601 Q CA -0.885 54.532 55.803 -0.643 0.000 0.778 601 Q CB 1.879 30.427 28.738 -0.316 0.000 1.497 601 Q HN 0.454 nan 8.270 nan 0.000 0.443 602 N N -1.099 117.394 118.700 -0.345 0.000 2.758 602 N HA -0.200 4.540 4.740 0.000 0.000 0.245 602 N C -1.071 174.403 175.510 -0.060 0.000 1.059 602 N CA 0.993 53.940 53.050 -0.172 0.000 0.900 602 N CB -1.146 37.255 38.487 -0.142 0.000 1.145 602 N HN 0.337 nan 8.380 nan 0.000 0.590 603 F N 1.422 121.383 119.950 0.018 0.000 2.518 603 F HA 0.131 4.658 4.527 0.000 0.000 0.375 603 F C 1.733 177.549 175.800 0.028 0.000 1.097 603 F CA -0.438 57.573 58.000 0.019 0.000 1.108 603 F CB -0.543 38.464 39.000 0.010 0.000 1.078 603 F HN 0.003 nan 8.300 nan 0.000 0.564 604 T N -1.429 113.254 114.554 0.215 0.000 2.923 604 T HA 0.299 4.649 4.350 0.000 0.000 0.281 604 T C 1.225 175.988 174.700 0.106 0.000 0.995 604 T CA -0.667 61.511 62.100 0.130 0.000 0.985 604 T CB 1.433 70.349 68.868 0.079 0.000 1.114 604 T HN 0.315 nan 8.240 nan 0.000 0.548 605 S N 0.393 116.141 115.700 0.080 0.000 2.442 605 S HA -0.053 4.417 4.470 0.000 0.000 0.236 605 S C 1.407 176.033 174.600 0.044 0.000 1.007 605 S CA 0.712 58.948 58.200 0.061 0.000 0.965 605 S CB -0.277 62.953 63.200 0.049 0.000 0.773 605 S HN 0.726 nan 8.310 nan 0.000 0.504 606 E N 1.373 121.598 120.200 0.041 0.000 2.465 606 E HA 0.230 4.580 4.350 0.000 0.000 0.191 606 E C 0.056 176.677 176.600 0.034 0.000 1.053 606 E CA -0.030 56.386 56.400 0.027 0.000 0.869 606 E CB 0.162 29.869 29.700 0.012 0.000 0.977 606 E HN 0.239 nan 8.360 nan 0.000 0.483 607 S N 1.297 117.029 115.700 0.054 0.000 2.585 607 S HA 0.230 4.700 4.470 0.000 0.000 0.273 607 S C 0.324 174.947 174.600 0.039 0.000 1.339 607 S CA 0.092 58.332 58.200 0.067 0.000 1.028 607 S CB 1.034 64.298 63.200 0.106 0.000 0.906 607 S HN 0.039 nan 8.310 nan 0.000 0.528 608 K N 0.950 121.380 120.400 0.050 0.000 2.435 608 K HA 0.674 4.994 4.320 0.000 0.000 0.251 608 K C -1.603 175.014 176.600 0.030 0.000 0.954 608 K CA -0.820 55.485 56.287 0.031 0.000 0.820 608 K CB 2.060 34.585 32.500 0.041 0.000 1.292 608 K HN 0.299 nan 8.250 nan 0.000 0.436 609 V N 2.060 121.963 119.914 -0.018 0.000 2.483 609 V HA 0.401 4.521 4.120 0.000 0.000 0.297 609 V C -0.821 175.207 176.094 -0.110 0.000 1.027 609 V CA -0.880 61.386 62.300 -0.057 0.000 0.855 609 V CB 1.708 33.486 31.823 -0.075 0.000 0.995 609 V HN 0.461 nan 8.190 nan 0.000 0.424 610 V N 4.960 124.682 119.914 -0.321 0.000 2.656 610 V HA 0.577 4.697 4.120 0.000 0.000 0.307 610 V C -0.823 174.976 176.094 -0.491 0.000 1.051 610 V CA -0.586 61.478 62.300 -0.394 0.000 0.893 610 V CB 2.053 33.548 31.823 -0.547 0.000 0.999 610 V HN 0.646 nan 8.190 nan 0.000 0.426 611 F N 2.408 122.062 119.950 -0.493 0.000 2.397 611 F HA 0.769 5.296 4.527 0.000 0.000 0.331 611 F C 0.687 176.165 175.800 -0.536 0.000 1.090 611 F CA -0.328 57.424 58.000 -0.413 0.000 1.065 611 F CB 2.121 40.885 39.000 -0.394 0.000 1.184 611 F HN 0.592 nan 8.300 nan 0.000 0.499 612 T N -0.746 113.757 114.554 -0.086 0.000 2.894 612 T HA 0.577 4.927 4.350 0.000 0.000 0.309 612 T C -1.311 173.574 174.700 0.308 0.000 1.208 612 T CA -0.966 61.141 62.100 0.012 0.000 1.016 612 T CB 2.206 71.087 68.868 0.021 0.000 1.192 612 T HN 0.683 nan 8.240 nan 0.000 0.491 613 E N 0.700 121.143 120.200 0.405 0.000 2.272 613 E HA 0.584 4.934 4.350 0.000 0.000 0.269 613 E C -1.400 175.371 176.600 0.285 0.000 0.877 613 E CA -0.864 55.792 56.400 0.426 0.000 0.755 613 E CB 1.610 31.667 29.700 0.595 0.000 1.192 613 E HN 0.651 nan 8.360 nan 0.000 0.422 614 K N 1.347 121.878 120.400 0.220 0.000 2.443 614 K HA 0.362 4.682 4.320 0.000 0.000 0.251 614 K C -0.697 175.986 176.600 0.138 0.000 0.972 614 K CA -0.930 55.453 56.287 0.160 0.000 0.833 614 K CB 2.022 34.599 32.500 0.128 0.000 1.317 614 K HN 0.686 nan 8.250 nan 0.000 0.441 615 T N -1.771 112.848 114.554 0.109 0.000 2.882 615 T HA 0.046 4.396 4.350 0.000 0.000 0.287 615 T C 1.172 175.918 174.700 0.077 0.000 1.014 615 T CA -0.380 61.774 62.100 0.089 0.000 1.049 615 T CB 0.946 69.857 68.868 0.072 0.000 1.001 615 T HN 0.530 nan 8.240 nan 0.000 0.525 616 T N 0.854 115.448 114.554 0.067 0.000 2.836 616 T HA -0.184 4.166 4.350 0.000 0.000 0.268 616 T C 1.458 176.187 174.700 0.049 0.000 1.080 616 T CA 1.770 63.904 62.100 0.056 0.000 1.128 616 T CB -0.463 68.433 68.868 0.046 0.000 0.839 616 T HN 0.813 nan 8.240 nan 0.000 0.507 617 D N 0.344 120.772 120.400 0.048 0.000 2.113 617 D HA 0.014 4.654 4.640 0.000 0.000 0.206 617 D C 1.833 178.160 176.300 0.044 0.000 0.979 617 D CA 1.585 55.609 54.000 0.040 0.000 0.862 617 D CB 0.031 40.853 40.800 0.037 0.000 1.013 617 D HN 0.510 nan 8.370 nan 0.000 0.455 618 G N -0.096 108.735 108.800 0.052 0.000 4.362 618 G HA2 -0.094 3.866 3.960 0.000 0.000 0.220 618 G HA3 -0.094 3.866 3.960 0.000 0.000 0.220 618 G C -0.415 174.520 174.900 0.060 0.000 0.795 618 G CA -0.418 44.715 45.100 0.055 0.000 0.920 618 G HN 0.126 nan 8.290 nan 0.000 0.715 619 Q N 1.698 121.533 119.800 0.059 0.000 2.301 619 Q HA 0.123 4.463 4.340 0.000 0.000 0.262 619 Q C 0.368 176.418 176.000 0.082 0.000 1.168 619 Q CA 0.169 56.009 55.803 0.062 0.000 0.908 619 Q CB 0.804 29.574 28.738 0.054 0.000 1.348 619 Q HN 0.717 nan 8.270 nan 0.000 0.441 620 Q N 4.045 123.897 119.800 0.086 0.000 2.262 620 Q HA 0.005 4.345 4.340 0.000 0.000 0.272 620 Q C 0.800 176.872 176.000 0.120 0.000 1.076 620 Q CA 0.012 55.882 55.803 0.111 0.000 0.905 620 Q CB 0.456 29.253 28.738 0.097 0.000 1.182 620 Q HN 0.671 nan 8.270 nan 0.000 0.390 621 I N 2.138 122.805 120.570 0.162 0.000 4.070 621 I HA 0.296 4.466 4.170 0.000 0.000 0.328 621 I C -0.436 175.833 176.117 0.255 0.000 1.298 621 I CA 0.161 61.558 61.300 0.163 0.000 1.173 621 I CB -0.450 37.630 38.000 0.133 0.000 1.051 621 I HN 0.567 nan 8.210 nan 0.000 0.409 622 W N 2.908 124.241 121.300 0.055 0.000 2.915 622 W HA 0.654 5.314 4.660 0.000 0.000 0.337 622 W C -1.271 175.292 176.519 0.074 0.000 1.102 622 W CA -0.989 56.382 57.345 0.044 0.000 1.224 622 W CB 1.280 30.771 29.460 0.051 0.000 1.416 622 W HN 0.176 nan 8.180 nan 0.000 0.503 623 E N 6.426 126.338 120.200 -0.481 0.000 2.343 623 E HA 0.467 4.817 4.350 0.000 0.000 0.288 623 E C -2.042 174.194 176.600 -0.607 0.000 0.907 623 E CA -0.600 55.489 56.400 -0.518 0.000 0.792 623 E CB 1.318 30.913 29.700 -0.174 0.000 1.275 623 E HN 0.619 nan 8.360 nan 0.000 0.402 624 M N 3.856 123.039 119.600 -0.695 0.000 2.322 624 M HA 0.282 4.762 4.480 0.000 0.000 0.285 624 M C -1.765 174.380 176.300 -0.259 0.000 1.119 624 M CA -0.493 54.561 55.300 -0.410 0.000 0.953 624 M CB 2.119 34.502 32.600 -0.362 0.000 1.701 624 M HN 0.556 nan 8.290 nan 0.000 0.479 625 E N 3.478 123.590 120.200 -0.147 0.000 2.180 625 E HA 0.545 4.895 4.350 0.000 0.000 0.283 625 E C -1.053 175.504 176.600 -0.071 0.000 1.061 625 E CA -0.258 56.086 56.400 -0.094 0.000 0.861 625 E CB 1.051 30.713 29.700 -0.064 0.000 1.056 625 E HN 0.699 nan 8.360 nan 0.000 0.407 626 A N 4.221 127.014 122.820 -0.045 0.000 2.276 626 A HA 0.257 4.577 4.320 0.000 0.000 0.300 626 A C 0.250 177.806 177.584 -0.046 0.000 1.235 626 A CA -0.525 51.469 52.037 -0.072 0.000 0.867 626 A CB 0.416 19.364 19.000 -0.087 0.000 1.137 626 A HN 0.753 nan 8.150 nan 0.000 0.527 627 T N 1.257 115.783 114.554 -0.045 0.000 2.902 627 T HA 0.304 4.654 4.350 0.000 0.000 0.301 627 T C 0.822 175.508 174.700 -0.023 0.000 1.012 627 T CA -0.025 62.057 62.100 -0.029 0.000 1.151 627 T CB 0.648 69.502 68.868 -0.024 0.000 0.946 627 T HN 0.823 nan 8.240 nan 0.000 0.542 628 V N 1.827 121.733 119.914 -0.014 0.000 4.519 628 V HA 0.316 4.436 4.120 0.000 0.000 0.264 628 V C 0.152 176.261 176.094 0.025 0.000 0.975 628 V CA 0.193 62.494 62.300 0.002 0.000 0.704 628 V CB 0.971 32.795 31.823 0.002 0.000 1.119 628 V HN 1.164 nan 8.190 nan 0.000 0.345 629 D N -2.575 117.856 120.400 0.052 0.000 2.732 629 D HA 0.343 4.983 4.640 0.000 0.000 0.229 629 D C 0.707 177.000 176.300 -0.011 0.000 1.152 629 D CA -0.158 53.853 54.000 0.018 0.000 0.854 629 D CB 1.832 42.640 40.800 0.013 0.000 1.590 629 D HN 0.559 nan 8.370 nan 0.000 0.468 630 K N 0.987 121.361 120.400 -0.043 0.000 2.189 630 K HA -0.157 4.163 4.320 0.000 0.000 0.207 630 K C 0.029 176.599 176.600 -0.050 0.000 1.046 630 K CA 0.987 57.247 56.287 -0.044 0.000 0.928 630 K CB -0.146 32.321 32.500 -0.055 0.000 0.720 630 K HN 0.368 nan 8.250 nan 0.000 0.458 631 D N 1.948 122.293 120.400 -0.092 0.000 2.371 631 D HA -0.023 4.617 4.640 0.000 0.000 0.242 631 D C 0.645 176.942 176.300 -0.005 0.000 1.218 631 D CA 0.009 53.957 54.000 -0.086 0.000 0.945 631 D CB 0.888 41.563 40.800 -0.209 0.000 1.137 631 D HN 0.311 nan 8.370 nan 0.000 0.464 632 K N -0.086 120.326 120.400 0.019 0.000 2.611 632 K HA 0.011 4.331 4.320 0.000 0.000 0.193 632 K C 0.723 177.396 176.600 0.121 0.000 1.026 632 K CA -0.135 56.187 56.287 0.060 0.000 1.063 632 K CB 0.038 32.569 32.500 0.052 0.000 0.839 632 K HN 0.231 nan 8.250 nan 0.000 0.505 633 S N -0.052 115.754 115.700 0.177 0.000 4.137 633 S HA -0.264 4.206 4.470 0.000 0.000 0.550 633 S C -0.010 174.789 174.600 0.331 0.000 1.887 633 S CA 1.535 59.985 58.200 0.417 0.000 4.230 633 S CB -0.649 62.733 63.200 0.304 0.000 0.378 633 S HN 0.679 nan 8.310 nan 0.000 0.490 634 Q N -0.072 119.866 119.800 0.230 0.000 2.633 634 Q HA 0.371 4.711 4.340 0.000 0.000 0.289 634 Q C -2.678 173.426 176.000 0.173 0.000 0.940 634 Q CA -1.221 54.688 55.803 0.176 0.000 0.785 634 Q CB 1.169 30.002 28.738 0.157 0.000 1.467 634 Q HN 0.266 nan 8.270 nan 0.000 0.401 635 P HA 0.015 nan 4.420 nan 0.000 0.237 635 P C 0.021 177.396 177.300 0.124 0.000 1.178 635 P CA 1.006 64.180 63.100 0.123 0.000 0.766 635 P CB 0.101 31.846 31.700 0.075 0.000 0.876 636 N N -2.776 116.028 118.700 0.174 0.000 2.471 636 N HA 0.259 4.999 4.740 0.000 0.000 0.270 636 N C -0.443 175.278 175.510 0.352 0.000 1.490 636 N CA -0.316 52.841 53.050 0.179 0.000 0.850 636 N CB 0.193 38.704 38.487 0.039 0.000 1.411 636 N HN -0.067 nan 8.380 nan 0.000 0.488 637 M N 1.684 121.503 119.600 0.363 0.000 2.307 637 M HA 0.373 4.853 4.480 0.000 0.000 0.279 637 M C -2.355 173.771 176.300 -0.290 0.000 1.080 637 M CA -0.391 54.915 55.300 0.010 0.000 0.964 637 M CB 2.005 34.543 32.600 -0.102 0.000 1.825 637 M HN 0.076 nan 8.290 nan 0.000 0.489 638 L N 4.228 125.102 121.223 -0.583 0.000 2.342 638 L HA 0.641 4.981 4.340 0.000 0.000 0.271 638 L C -1.433 175.068 176.870 -0.615 0.000 1.008 638 L CA -0.651 53.856 54.840 -0.555 0.000 0.818 638 L CB 2.105 43.774 42.059 -0.650 0.000 1.296 638 L HN 0.648 nan 8.230 nan 0.000 0.427 639 F N 2.198 122.075 119.950 -0.122 0.000 2.307 639 F HA 0.389 4.916 4.527 0.000 0.000 0.369 639 F C 0.044 175.785 175.800 -0.098 0.000 1.076 639 F CA -0.734 57.214 58.000 -0.086 0.000 1.149 639 F CB 1.057 40.026 39.000 -0.052 0.000 1.410 639 F HN -0.034 nan 8.300 nan 0.000 0.481 640 V N 2.032 121.937 119.914 -0.015 0.000 2.481 640 V HA 0.216 4.336 4.120 0.000 0.000 0.286 640 V C 0.149 176.218 176.094 -0.042 0.000 1.042 640 V CA -0.921 61.346 62.300 -0.055 0.000 0.928 640 V CB 1.737 33.472 31.823 -0.147 0.000 0.986 640 V HN 0.654 nan 8.190 nan 0.000 0.462 641 E N 4.864 125.035 120.200 -0.047 0.000 2.001 641 E HA 0.314 4.664 4.350 0.000 0.000 0.279 641 E C -0.229 176.294 176.600 -0.127 0.000 1.045 641 E CA -0.588 55.780 56.400 -0.054 0.000 0.833 641 E CB 0.475 30.154 29.700 -0.035 0.000 1.077 641 E HN 0.631 nan 8.360 nan 0.000 0.397 642 I N 7.322 127.794 120.570 -0.164 0.000 3.089 642 I HA -0.120 4.050 4.170 0.000 0.000 0.321 642 I C -1.559 174.381 176.117 -0.294 0.000 1.222 642 I CA -0.570 60.524 61.300 -0.343 0.000 1.452 642 I CB -0.131 37.745 38.000 -0.207 0.000 1.321 642 I HN 0.460 nan 8.210 nan 0.000 0.539 643 P HA 0.087 nan 4.420 nan 0.000 0.274 643 P C -0.483 176.827 177.300 0.016 0.000 1.256 643 P CA -0.403 62.568 63.100 -0.216 0.000 0.795 643 P CB 0.804 32.313 31.700 -0.318 0.000 1.038 644 E N -0.144 120.101 120.200 0.076 0.000 2.371 644 E HA 0.105 4.455 4.350 0.000 0.000 0.257 644 E C -1.014 175.619 176.600 0.055 0.000 1.134 644 E CA -0.478 55.968 56.400 0.076 0.000 0.919 644 E CB 0.344 30.077 29.700 0.054 0.000 1.025 644 E HN 0.344 nan 8.360 nan 0.000 0.438 645 Y N 0.873 120.954 120.300 -0.366 0.000 2.488 645 Y HA 0.225 4.775 4.550 0.000 0.000 0.325 645 Y C 1.039 176.607 175.900 -0.554 0.000 1.204 645 Y CA -0.690 56.956 58.100 -0.758 0.000 1.229 645 Y CB 1.054 38.836 38.460 -1.130 0.000 1.274 645 Y HN 0.517 nan 8.280 nan 0.000 0.493 646 R N 0.908 120.403 120.500 -1.675 0.000 2.299 646 R HA 0.107 4.447 4.340 0.000 0.000 0.197 646 R C -0.620 175.289 176.300 -0.652 0.000 0.971 646 R CA 0.846 56.337 56.100 -1.016 0.000 1.030 646 R CB -0.157 29.471 30.300 -1.120 0.000 0.932 646 R HN 0.452 nan 8.270 nan 0.000 0.477 647 N N 0.768 119.130 118.700 -0.563 0.000 2.664 647 N HA 0.034 4.774 4.740 0.000 0.000 0.268 647 N C -0.202 175.322 175.510 0.024 0.000 1.222 647 N CA -0.508 52.452 53.050 -0.150 0.000 0.805 647 N CB 1.500 39.923 38.487 -0.106 0.000 1.399 647 N HN -0.038 nan 8.380 nan 0.000 0.547 648 K N 1.655 122.050 120.400 -0.009 0.000 2.209 648 K HA -0.100 4.220 4.320 0.000 0.000 0.204 648 K C -0.367 176.126 176.600 -0.178 0.000 1.048 648 K CA 1.302 57.505 56.287 -0.141 0.000 0.940 648 K CB -0.133 32.238 32.500 -0.215 0.000 0.729 648 K HN 0.650 nan 8.250 nan 0.000 0.451 649 H N 1.382 120.405 119.070 -0.077 0.000 3.001 649 H HA 0.172 4.728 4.556 0.000 0.000 0.248 649 H C -0.101 175.204 175.328 -0.040 0.000 1.663 649 H CA -0.021 55.994 56.048 -0.054 0.000 1.258 649 H CB -0.833 28.904 29.762 -0.042 0.000 1.547 649 H HN 0.227 nan 8.280 nan 0.000 0.557 650 I N -2.598 117.972 120.570 0.000 0.000 2.437 650 I HA 0.467 4.637 4.170 0.000 0.000 0.298 650 I C 0.455 176.560 176.117 -0.019 0.000 0.984 650 I CA -1.084 60.218 61.300 0.004 0.000 1.214 650 I CB 1.931 39.924 38.000 -0.012 0.000 1.365 650 I HN -0.079 nan 8.210 nan 0.000 0.469 651 R N 3.203 123.700 120.500 -0.005 0.000 2.507 651 R HA 0.386 4.726 4.340 0.000 0.000 0.298 651 R C -0.764 175.527 176.300 -0.016 0.000 0.999 651 R CA -0.116 55.976 56.100 -0.012 0.000 1.082 651 R CB 0.179 30.477 30.300 -0.003 0.000 1.246 651 R HN 0.791 nan 8.270 nan 0.000 0.553 652 T N 1.750 116.295 114.554 -0.015 0.000 3.159 652 T HA 0.227 4.577 4.350 0.000 0.000 0.343 652 T C -2.896 171.799 174.700 -0.008 0.000 1.364 652 T CA -0.948 61.143 62.100 -0.015 0.000 1.102 652 T CB 2.991 71.855 68.868 -0.006 0.000 1.263 652 T HN -0.064 nan 8.240 nan 0.000 0.477 653 P HA 0.208 nan 4.420 nan 0.000 0.267 653 P C -0.974 176.349 177.300 0.039 0.000 1.201 653 P CA -0.188 62.941 63.100 0.049 0.000 0.775 653 P CB 0.562 32.304 31.700 0.070 0.000 0.854 654 V N 2.887 122.828 119.914 0.045 0.000 2.483 654 V HA 0.234 4.354 4.120 0.000 0.000 0.297 654 V C 0.474 176.646 176.094 0.130 0.000 1.027 654 V CA -0.757 61.571 62.300 0.046 0.000 0.855 654 V CB 1.589 33.364 31.823 -0.080 0.000 0.995 654 V HN 0.432 nan 8.190 nan 0.000 0.424 655 K N 3.703 124.189 120.400 0.144 0.000 2.322 655 K HA 0.635 4.955 4.320 0.000 0.000 0.283 655 K C -0.241 176.528 176.600 0.282 0.000 1.042 655 K CA -0.223 56.176 56.287 0.186 0.000 0.958 655 K CB 1.514 34.097 32.500 0.139 0.000 0.984 655 K HN 0.626 nan 8.250 nan 0.000 0.473 656 V N -0.646 119.486 119.914 0.364 0.000 3.105 656 V HA 0.566 4.686 4.120 0.000 0.000 0.311 656 V C -1.131 175.177 176.094 0.357 0.000 1.287 656 V CA -1.107 61.464 62.300 0.451 0.000 1.066 656 V CB 2.149 34.404 31.823 0.720 0.000 1.105 656 V HN 0.796 nan 8.190 nan 0.000 0.462 657 N N -0.229 118.633 118.700 0.269 0.000 2.455 657 N HA 0.900 5.640 4.740 0.000 0.000 0.278 657 N C -1.533 173.891 175.510 -0.143 0.000 1.291 657 N CA -0.364 52.703 53.050 0.029 0.000 0.780 657 N CB 2.409 40.883 38.487 -0.022 0.000 1.520 657 N HN 0.996 nan 8.380 nan 0.000 0.486 658 F N -0.753 118.913 119.950 -0.474 0.000 2.615 658 F HA 0.686 5.213 4.527 0.000 0.000 0.312 658 F C -1.854 173.678 175.800 -0.446 0.000 1.119 658 F CA -1.188 56.310 58.000 -0.836 0.000 0.979 658 F CB 0.666 38.579 39.000 -1.811 0.000 1.266 658 F HN 0.494 nan 8.300 nan 0.000 0.444 659 Y N 1.110 121.329 120.300 -0.135 0.000 2.605 659 Y HA 0.882 5.432 4.550 0.000 0.000 0.343 659 Y C -1.780 174.129 175.900 0.015 0.000 1.036 659 Y CA -2.516 55.515 58.100 -0.114 0.000 1.065 659 Y CB 1.055 39.439 38.460 -0.127 0.000 1.288 659 Y HN 0.550 nan 8.280 nan 0.000 0.481 660 V N 3.740 123.861 119.914 0.345 0.000 2.435 660 V HA 0.500 4.620 4.120 0.000 0.000 0.290 660 V C -0.413 175.843 176.094 0.269 0.000 1.030 660 V CA -0.766 61.698 62.300 0.273 0.000 0.881 660 V CB 1.321 33.312 31.823 0.280 0.000 0.983 660 V HN 0.852 nan 8.190 nan 0.000 0.445 661 I N 3.694 124.403 120.570 0.231 0.000 2.608 661 I HA 0.550 4.720 4.170 0.000 0.000 0.295 661 I C -0.796 175.375 176.117 0.089 0.000 1.049 661 I CA -0.545 60.839 61.300 0.141 0.000 1.063 661 I CB 2.294 40.400 38.000 0.175 0.000 1.248 661 I HN 0.571 nan 8.210 nan 0.000 0.424 662 N N 6.029 124.754 118.700 0.043 0.000 3.012 662 N HA 0.429 5.169 4.740 0.000 0.000 0.270 662 N C 0.231 175.734 175.510 -0.011 0.000 1.469 662 N CA 0.485 53.545 53.050 0.017 0.000 0.928 662 N CB 1.345 39.832 38.487 -0.001 0.000 1.219 662 N HN 1.032 nan 8.380 nan 0.000 0.492 663 G N 1.266 110.066 108.800 -0.000 0.000 3.185 663 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 663 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 663 G C 0.368 175.262 174.900 -0.010 0.000 1.754 663 G CA 0.382 45.475 45.100 -0.012 0.000 1.225 663 G HN 0.439 nan 8.290 nan 0.000 0.539 664 K N -0.621 119.765 120.400 -0.024 0.000 2.572 664 K HA 0.303 4.623 4.320 0.000 0.000 0.234 664 K C 0.642 177.213 176.600 -0.049 0.000 1.374 664 K CA -0.396 55.874 56.287 -0.029 0.000 0.771 664 K CB 0.333 32.817 32.500 -0.026 0.000 1.738 664 K HN 0.139 nan 8.250 nan 0.000 0.388 665 R N 2.440 122.912 120.500 -0.047 0.000 4.860 665 R HA 0.104 4.444 4.340 0.000 0.000 0.191 665 R C -0.630 175.635 176.300 -0.059 0.000 1.936 665 R CA 0.340 56.407 56.100 -0.056 0.000 1.609 665 R CB 0.085 30.359 30.300 -0.043 0.000 1.392 665 R HN 0.157 nan 8.270 nan 0.000 0.844 666 K N 1.120 121.479 120.400 -0.068 0.000 3.394 666 K HA 0.216 4.536 4.320 0.000 0.000 0.166 666 K C -0.268 176.291 176.600 -0.068 0.000 1.063 666 K CA -0.220 56.032 56.287 -0.058 0.000 0.764 666 K CB 1.267 33.744 32.500 -0.039 0.000 0.870 666 K HN 0.120 nan 8.250 nan 0.000 0.556 667 R N 0.862 121.284 120.500 -0.129 0.000 2.407 667 R HA 0.331 4.671 4.340 0.000 0.000 0.303 667 R C 0.536 176.756 176.300 -0.133 0.000 0.981 667 R CA -0.297 55.682 56.100 -0.202 0.000 0.905 667 R CB 1.382 31.408 30.300 -0.456 0.000 1.099 667 R HN 0.270 nan 8.270 nan 0.000 0.459 668 S N 1.971 117.636 115.700 -0.058 0.000 2.632 668 S HA 0.129 4.599 4.470 0.000 0.000 0.267 668 S C 0.221 174.778 174.600 -0.072 0.000 1.276 668 S CA -0.898 57.284 58.200 -0.030 0.000 0.998 668 S CB 1.008 64.238 63.200 0.049 0.000 0.953 668 S HN 0.505 nan 8.310 nan 0.000 0.547 669 Q N 1.788 121.540 119.800 -0.080 0.000 2.428 669 Q HA 0.169 4.509 4.340 0.000 0.000 0.276 669 Q C -2.061 173.849 176.000 -0.150 0.000 1.059 669 Q CA -1.240 54.498 55.803 -0.109 0.000 0.923 669 Q CB 0.066 28.742 28.738 -0.104 0.000 1.283 669 Q HN 0.529 nan 8.270 nan 0.000 0.447 670 P HA -0.042 nan 4.420 nan 0.000 0.271 670 P C -1.081 175.918 177.300 -0.502 0.000 1.220 670 P CA 0.094 63.046 63.100 -0.247 0.000 0.768 670 P CB 0.785 32.385 31.700 -0.167 0.000 0.848 671 Q N 2.528 121.882 119.800 -0.743 0.000 2.257 671 Q HA 0.270 4.610 4.340 0.000 0.000 0.255 671 Q C 0.446 175.989 176.000 -0.763 0.000 0.920 671 Q CA -0.451 54.783 55.803 -0.949 0.000 0.927 671 Q CB 0.644 28.400 28.738 -1.636 0.000 1.229 671 Q HN 0.529 nan 8.270 nan 0.000 0.433 672 H N 2.045 120.989 119.070 -0.209 0.000 2.732 672 H HA 0.338 4.894 4.556 0.000 0.000 0.351 672 H C -0.655 174.785 175.328 0.187 0.000 1.090 672 H CA 0.295 56.339 56.048 -0.008 0.000 1.431 672 H CB 0.564 30.327 29.762 0.002 0.000 1.447 672 H HN 0.510 nan 8.280 nan 0.000 0.582 673 F N 0.893 120.960 119.950 0.194 0.000 2.654 673 F HA 0.212 4.739 4.527 0.000 0.000 0.314 673 F C -0.890 174.955 175.800 0.073 0.000 1.116 673 F CA -0.549 57.552 58.000 0.169 0.000 1.017 673 F CB 1.712 40.898 39.000 0.311 0.000 1.285 673 F HN 0.562 nan 8.300 nan 0.000 0.448 674 T N 1.423 115.809 114.554 -0.280 0.000 2.912 674 T HA 0.617 4.967 4.350 0.000 0.000 0.288 674 T C -1.663 172.889 174.700 -0.246 0.000 1.030 674 T CA -0.522 61.516 62.100 -0.104 0.000 1.020 674 T CB 1.668 70.514 68.868 -0.037 0.000 1.056 674 T HN 0.436 nan 8.240 nan 0.000 0.480 675 Y N 1.055 121.349 120.300 -0.010 0.000 2.328 675 Y HA 0.390 4.940 4.550 0.000 0.000 0.337 675 Y C 0.774 176.658 175.900 -0.027 0.000 0.966 675 Y CA -0.776 57.266 58.100 -0.096 0.000 1.136 675 Y CB 1.159 39.442 38.460 -0.294 0.000 1.170 675 Y HN 0.759 nan 8.280 nan 0.000 0.470 676 H N 4.673 123.782 119.070 0.065 0.000 2.525 676 H HA 0.237 4.793 4.556 0.000 0.000 0.339 676 H C -2.091 173.213 175.328 -0.040 0.000 1.109 676 H CA -2.266 53.779 56.048 -0.005 0.000 1.352 676 H CB 1.006 30.761 29.762 -0.012 0.000 1.461 676 H HN 0.404 nan 8.280 nan 0.000 0.533 677 P HA -0.088 nan 4.420 nan 0.000 0.269 677 P C 0.630 177.900 177.300 -0.050 0.000 1.215 677 P CA -0.074 63.005 63.100 -0.036 0.000 0.780 677 P CB 1.113 32.790 31.700 -0.039 0.000 0.898 678 V N 0.000 119.834 119.914 -0.134 0.000 2.409 678 V HA 0.000 4.120 4.120 0.000 0.000 0.244 678 V CA 0.000 62.219 62.300 -0.135 0.000 1.235 678 V CB 0.000 31.698 31.823 -0.207 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556