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 2voy_1_I DATA FIRST_RESID 410 DATA SEQUENCE DALEVAEKVT AVIFDKTGTL TKXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX LKESAKPAVQ DATA SEQUENCE ELKRXGIKVG XITGDNWRSA EAISRELNLD LVIAEVLPHQ KSEEVKKLQA DATA SEQUENCE KEVVAFVGDG INDAPALAQA DLGIAVGXXX XXXXXSGDIV LIRDDLRDVV DATA SEQUENCE AAIQ 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 410 D HA 0.000 nan 4.640 nan 0.000 0.175 410 D C 0.000 176.301 176.300 0.001 0.000 2.045 410 D CA 0.000 54.001 54.000 0.001 0.000 0.868 410 D CB 0.000 40.800 40.800 0.001 0.000 0.688 411 A N 1.350 124.171 122.820 0.002 0.000 1.845 411 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 411 A C 2.225 179.810 177.584 0.001 0.000 1.195 411 A CA 1.121 53.159 52.037 0.002 0.000 0.616 411 A CB -0.449 18.553 19.000 0.004 0.000 0.832 411 A HN 0.494 nan 8.150 nan 0.000 0.443 412 L N -0.545 120.679 121.223 0.002 0.000 2.201 412 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 412 L C 2.537 179.407 176.870 0.001 0.000 1.105 412 L CA 0.838 55.678 54.840 0.001 0.000 0.775 412 L CB -0.563 41.497 42.059 0.002 0.000 0.913 412 L HN 0.384 nan 8.230 nan 0.000 0.440 413 E N 0.166 120.367 120.200 0.001 0.000 2.047 413 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 413 E C 2.417 179.017 176.600 0.000 0.000 0.987 413 E CA 1.107 57.508 56.400 0.001 0.000 0.799 413 E CB -0.334 29.366 29.700 0.001 0.000 0.752 413 E HN 0.288 nan 8.360 nan 0.000 0.449 414 V N 2.046 121.960 119.914 -0.000 0.000 2.332 414 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 414 V C 2.533 178.625 176.094 -0.002 0.000 1.055 414 V CA 1.790 64.090 62.300 -0.001 0.000 1.038 414 V CB -1.014 30.809 31.823 -0.000 0.000 0.651 414 V HN 0.245 nan 8.190 nan 0.000 0.450 415 A N -0.208 122.610 122.820 -0.003 0.000 1.903 415 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 415 A C 2.160 179.742 177.584 -0.004 0.000 1.191 415 A CA 2.023 54.057 52.037 -0.005 0.000 0.638 415 A CB -0.535 18.462 19.000 -0.004 0.000 0.823 415 A HN 0.556 nan 8.150 nan 0.000 0.451 416 E N -0.125 120.074 120.200 -0.002 0.000 2.219 416 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 416 E C 1.606 178.206 176.600 -0.000 0.000 0.998 416 E CA 1.374 57.774 56.400 -0.000 0.000 0.818 416 E CB -0.214 29.486 29.700 0.001 0.000 0.741 416 E HN 0.693 nan 8.360 nan 0.000 0.477 417 K N 0.419 120.818 120.400 -0.001 0.000 2.367 417 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 417 K C 0.314 176.913 176.600 -0.001 0.000 1.027 417 K CA -0.127 56.160 56.287 -0.000 0.000 1.075 417 K CB 0.830 33.330 32.500 0.000 0.000 0.845 417 K HN -0.121 nan 8.250 nan 0.000 0.529 418 V N 2.554 122.465 119.914 -0.004 0.000 2.599 418 V HA -0.086 4.034 4.120 -0.000 0.000 0.300 418 V C 1.423 177.514 176.094 -0.006 0.000 1.034 418 V CA 0.974 63.269 62.300 -0.008 0.000 1.115 418 V CB 0.981 32.794 31.823 -0.017 0.000 0.934 418 V HN 0.437 nan 8.190 nan 0.000 0.485 419 T N 0.907 115.459 114.554 -0.004 0.000 2.971 419 T HA 0.560 4.910 4.350 -0.000 0.000 0.252 419 T C 0.330 175.030 174.700 -0.001 0.000 1.022 419 T CA 0.463 62.563 62.100 0.000 0.000 0.980 419 T CB 0.567 69.438 68.868 0.004 0.000 1.044 419 T HN 0.968 nan 8.240 nan 0.000 0.501 420 A N 0.853 123.668 122.820 -0.009 0.000 2.459 420 A HA 0.701 5.021 4.320 -0.000 0.000 0.296 420 A C -1.224 176.330 177.584 -0.050 0.000 1.039 420 A CA -0.647 51.382 52.037 -0.014 0.000 0.698 420 A CB 1.872 20.874 19.000 0.003 0.000 1.261 420 A HN 0.202 nan 8.150 nan 0.000 0.405 421 V N 4.056 123.916 119.914 -0.090 0.000 2.384 421 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 421 V C -0.621 175.298 176.094 -0.292 0.000 1.020 421 V CA -0.481 61.681 62.300 -0.230 0.000 0.850 421 V CB 1.285 32.926 31.823 -0.303 0.000 0.987 421 V HN 0.694 nan 8.190 nan 0.000 0.436 422 I N 5.171 125.538 120.570 -0.339 0.000 2.378 422 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 422 I C -0.443 175.312 176.117 -0.604 0.000 0.992 422 I CA -0.639 60.491 61.300 -0.284 0.000 1.154 422 I CB 1.316 39.285 38.000 -0.050 0.000 1.315 422 I HN 0.374 nan 8.210 nan 0.000 0.448 423 F N 3.487 123.271 119.950 -0.277 0.000 2.404 423 F HA 0.283 4.810 4.527 -0.000 0.000 0.339 423 F C 0.896 176.470 175.800 -0.376 0.000 1.105 423 F CA -0.542 57.249 58.000 -0.348 0.000 1.087 423 F CB 0.852 39.736 39.000 -0.194 0.000 1.143 423 F HN 0.364 nan 8.300 nan 0.000 0.491 424 D N 3.169 123.380 120.400 -0.314 0.000 2.351 424 D HA 0.038 4.678 4.640 -0.000 0.000 0.251 424 D C 0.986 177.271 176.300 -0.025 0.000 1.137 424 D CA 0.089 54.004 54.000 -0.142 0.000 0.879 424 D CB 1.105 41.871 40.800 -0.057 0.000 1.181 424 D HN 0.505 nan 8.370 nan 0.000 0.448 425 K N 2.046 122.441 120.400 -0.009 0.000 1.978 425 K HA -0.082 4.238 4.320 -0.000 0.000 0.214 425 K C 0.102 176.686 176.600 -0.026 0.000 1.049 425 K CA 0.900 57.173 56.287 -0.023 0.000 0.939 425 K CB -0.297 32.182 32.500 -0.035 0.000 0.721 425 K HN 0.436 nan 8.250 nan 0.000 0.441 426 T N 0.273 114.817 114.554 -0.018 0.000 2.853 426 T HA 0.250 4.600 4.350 -0.000 0.000 0.298 426 T C 0.742 175.436 174.700 -0.010 0.000 0.978 426 T CA 0.552 62.642 62.100 -0.017 0.000 1.152 426 T CB 0.884 69.743 68.868 -0.014 0.000 0.914 426 T HN 0.585 nan 8.240 nan 0.000 0.539 427 G N 3.168 111.959 108.800 -0.016 0.000 2.234 427 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 427 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 427 G C 0.934 175.828 174.900 -0.009 0.000 0.987 427 G CA 0.703 45.797 45.100 -0.010 0.000 0.625 427 G HN 0.703 nan 8.290 nan 0.000 0.532 428 T N -0.584 113.963 114.554 -0.012 0.000 3.058 428 T HA 0.365 4.715 4.350 -0.000 0.000 0.247 428 T C 2.200 176.872 174.700 -0.047 0.000 0.987 428 T CA 0.890 62.988 62.100 -0.003 0.000 1.062 428 T CB 0.191 69.075 68.868 0.026 0.000 1.048 428 T HN 0.168 nan 8.240 nan 0.000 0.468 429 L N 1.498 122.675 121.223 -0.077 0.000 2.408 429 L HA 0.237 4.577 4.340 -0.000 0.000 0.215 429 L C 1.036 177.840 176.870 -0.111 0.000 1.081 429 L CA 0.458 55.206 54.840 -0.154 0.000 0.840 429 L CB 0.209 42.162 42.059 -0.177 0.000 1.002 429 L HN 0.317 nan 8.230 nan 0.000 0.468 430 T N -2.474 112.038 114.554 -0.071 0.000 2.925 430 T HA 0.381 4.731 4.350 -0.000 0.000 0.285 430 T C 0.107 174.781 174.700 -0.043 0.000 1.021 430 T CA -0.984 61.083 62.100 -0.056 0.000 1.042 430 T CB 2.221 71.062 68.868 -0.045 0.000 1.037 430 T HN -0.183 nan 8.240 nan 0.000 0.481 551 K N 0.849 121.203 120.400 -0.077 0.000 2.380 551 K HA 0.050 4.370 4.320 -0.000 0.000 0.267 551 K C 0.822 177.380 176.600 -0.071 0.000 0.990 551 K CA -0.030 56.215 56.287 -0.069 0.000 0.946 551 K CB 0.760 33.214 32.500 -0.076 0.000 0.937 551 K HN 0.673 nan 8.250 nan 0.000 0.491 552 E N 0.769 120.936 120.200 -0.055 0.000 2.153 552 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 552 E C 1.218 177.783 176.600 -0.059 0.000 0.988 552 E CA 1.937 58.307 56.400 -0.050 0.000 0.811 552 E CB -0.174 29.505 29.700 -0.036 0.000 0.746 552 E HN 0.508 nan 8.360 nan 0.000 0.466 553 S N -0.125 115.535 115.700 -0.066 0.000 2.522 553 S HA 0.258 4.728 4.470 -0.000 0.000 0.227 553 S C 2.030 176.561 174.600 -0.116 0.000 0.986 553 S CA 0.162 58.319 58.200 -0.073 0.000 0.929 553 S CB -0.036 63.129 63.200 -0.059 0.000 0.769 553 S HN 0.466 nan 8.310 nan 0.000 0.529 554 A N 2.993 125.724 122.820 -0.148 0.000 1.849 554 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 554 A C 2.181 179.650 177.584 -0.191 0.000 1.202 554 A CA 2.047 53.948 52.037 -0.227 0.000 0.629 554 A CB -1.015 17.858 19.000 -0.211 0.000 0.834 554 A HN 0.559 nan 8.150 nan 0.000 0.447 555 K N -0.043 120.282 120.400 -0.124 0.000 2.020 555 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 555 K C -0.644 175.915 176.600 -0.068 0.000 1.050 555 K CA 1.941 58.175 56.287 -0.087 0.000 0.929 555 K CB -0.865 31.599 32.500 -0.060 0.000 0.714 555 K HN 0.453 nan 8.250 nan 0.000 0.443 556 P HA -0.131 nan 4.420 nan 0.000 0.217 556 P C 0.939 178.220 177.300 -0.032 0.000 1.150 556 P CA 1.825 64.902 63.100 -0.038 0.000 0.832 556 P CB -0.030 31.651 31.700 -0.032 0.000 0.787 557 A N 0.233 123.021 122.820 -0.054 0.000 1.902 557 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 557 A C 2.503 180.092 177.584 0.009 0.000 1.181 557 A CA 1.948 53.971 52.037 -0.025 0.000 0.623 557 A CB -1.664 17.297 19.000 -0.065 0.000 0.818 557 A HN 0.067 nan 8.150 nan 0.000 0.443 558 V N 0.006 119.897 119.914 -0.038 0.000 2.295 558 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 558 V C 2.770 178.880 176.094 0.028 0.000 1.049 558 V CA 2.150 64.460 62.300 0.017 0.000 1.024 558 V CB -0.755 31.051 31.823 -0.029 0.000 0.648 558 V HN 0.647 nan 8.190 nan 0.000 0.447 559 Q N 0.039 119.841 119.800 0.004 0.000 2.061 559 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 559 Q C 2.310 178.320 176.000 0.017 0.000 0.984 559 Q CA 2.305 58.113 55.803 0.009 0.000 0.846 559 Q CB -0.145 28.593 28.738 -0.001 0.000 0.902 559 Q HN 0.713 nan 8.270 nan 0.000 0.421 560 E N 0.144 120.354 120.200 0.017 0.000 2.058 560 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 560 E C 1.994 178.614 176.600 0.032 0.000 0.997 560 E CA 0.944 57.357 56.400 0.022 0.000 0.801 560 E CB -0.378 29.335 29.700 0.021 0.000 0.746 560 E HN 0.231 nan 8.360 nan 0.000 0.450 561 L N 1.000 122.253 121.223 0.051 0.000 2.042 561 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 561 L C 2.188 179.083 176.870 0.041 0.000 1.076 561 L CA 1.878 56.752 54.840 0.056 0.000 0.749 561 L CB -1.123 40.994 42.059 0.097 0.000 0.893 561 L HN 0.226 nan 8.230 nan 0.000 0.432 562 K N -0.844 119.580 120.400 0.041 0.000 2.057 562 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 562 K C 1.415 178.028 176.600 0.022 0.000 1.050 562 K CA 0.361 56.667 56.287 0.031 0.000 0.935 562 K CB -0.026 32.492 32.500 0.030 0.000 0.715 562 K HN 0.228 nan 8.250 nan 0.000 0.439 566 I N 1.393 121.973 120.570 0.017 0.000 2.428 566 I HA 0.324 4.494 4.170 -0.000 0.000 0.296 566 I C 0.131 176.261 176.117 0.022 0.000 0.985 566 I CA -0.685 60.624 61.300 0.015 0.000 1.260 566 I CB 1.655 39.662 38.000 0.011 0.000 1.389 566 I HN -0.161 nan 8.210 nan 0.000 0.484 567 K N 4.612 125.023 120.400 0.018 0.000 2.297 567 K HA 0.403 4.723 4.320 -0.000 0.000 0.286 567 K C -0.944 175.675 176.600 0.032 0.000 1.053 567 K CA -0.383 55.920 56.287 0.027 0.000 0.940 567 K CB 1.267 33.781 32.500 0.024 0.000 1.019 567 K HN 0.300 nan 8.250 nan 0.000 0.475 568 V N 2.147 122.094 119.914 0.055 0.000 2.483 568 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 568 V C 0.572 176.722 176.094 0.094 0.000 1.035 568 V CA -0.685 61.669 62.300 0.090 0.000 0.896 568 V CB 1.573 33.484 31.823 0.147 0.000 0.986 568 V HN 0.986 nan 8.190 nan 0.000 0.447 572 T N 2.223 116.732 114.554 -0.075 0.000 2.843 572 T HA 0.563 4.913 4.350 -0.000 0.000 0.302 572 T C 0.517 175.143 174.700 -0.123 0.000 1.232 572 T CA 0.258 62.305 62.100 -0.088 0.000 1.009 572 T CB 1.847 70.647 68.868 -0.112 0.000 1.254 572 T HN 0.776 nan 8.240 nan 0.000 0.504 573 G N 1.050 109.795 108.800 -0.092 0.000 2.939 573 G HA2 0.198 4.158 3.960 -0.000 0.000 0.210 573 G HA3 0.198 4.158 3.960 -0.000 0.000 0.210 573 G C 0.077 174.909 174.900 -0.114 0.000 1.160 573 G CA -0.134 44.912 45.100 -0.091 0.000 0.770 573 G HN 0.671 nan 8.290 nan 0.000 0.543 574 D N 1.037 121.359 120.400 -0.130 0.000 2.368 574 D HA 0.131 4.771 4.640 -0.000 0.000 0.240 574 D C 0.788 176.983 176.300 -0.175 0.000 1.169 574 D CA -0.198 53.729 54.000 -0.121 0.000 0.906 574 D CB 0.535 41.273 40.800 -0.103 0.000 1.187 574 D HN 0.441 nan 8.370 nan 0.000 0.435 575 N N -0.393 118.247 118.700 -0.099 0.000 2.374 575 N HA -0.091 4.649 4.740 -0.000 0.000 0.241 575 N C 0.463 175.921 175.510 -0.086 0.000 1.262 575 N CA -0.252 52.763 53.050 -0.059 0.000 0.880 575 N CB 0.386 38.885 38.487 0.020 0.000 1.105 575 N HN 0.502 nan 8.380 nan 0.000 0.438 576 W N 0.143 121.451 121.300 0.013 0.000 2.338 576 W HA -0.047 4.612 4.660 -0.000 0.000 0.304 576 W C 2.440 178.965 176.519 0.010 0.000 1.212 576 W CA 0.742 58.094 57.345 0.013 0.000 1.264 576 W CB -0.096 29.371 29.460 0.012 0.000 1.142 576 W HN 0.552 nan 8.180 nan 0.000 0.512 577 R N -0.451 120.186 120.500 0.228 0.000 2.081 577 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 577 R C 2.465 178.815 176.300 0.083 0.000 1.131 577 R CA 1.684 57.867 56.100 0.139 0.000 0.960 577 R CB -0.875 29.484 30.300 0.098 0.000 0.856 577 R HN 0.080 nan 8.270 nan 0.000 0.436 578 S N 0.181 115.909 115.700 0.046 0.000 2.355 578 S HA -0.113 4.357 4.470 -0.000 0.000 0.222 578 S C 2.051 176.652 174.600 0.001 0.000 1.031 578 S CA 1.169 59.377 58.200 0.013 0.000 0.993 578 S CB -0.119 63.076 63.200 -0.009 0.000 0.859 578 S HN 0.431 nan 8.310 nan 0.000 0.453 579 A N 0.875 123.681 122.820 -0.024 0.000 1.917 579 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 579 A C 2.017 179.615 177.584 0.023 0.000 1.182 579 A CA 2.130 54.138 52.037 -0.049 0.000 0.633 579 A CB -0.962 17.932 19.000 -0.175 0.000 0.819 579 A HN 0.595 nan 8.150 nan 0.000 0.448 580 E N -0.300 119.952 120.200 0.088 0.000 2.072 580 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 580 E C 2.169 178.805 176.600 0.061 0.000 0.985 580 E CA 1.316 57.781 56.400 0.109 0.000 0.801 580 E CB -0.393 29.395 29.700 0.148 0.000 0.750 580 E HN 0.540 nan 8.360 nan 0.000 0.452 581 A N 0.579 123.426 122.820 0.044 0.000 1.898 581 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 581 A C 2.102 179.693 177.584 0.013 0.000 1.181 581 A CA 1.151 53.203 52.037 0.026 0.000 0.620 581 A CB -0.488 18.523 19.000 0.019 0.000 0.819 581 A HN 0.233 nan 8.150 nan 0.000 0.442 582 I N -0.127 120.445 120.570 0.005 0.000 2.226 582 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 582 I C 2.742 178.856 176.117 -0.004 0.000 1.100 582 I CA 1.854 63.147 61.300 -0.010 0.000 1.374 582 I CB -1.251 36.734 38.000 -0.024 0.000 1.057 582 I HN 0.426 nan 8.210 nan 0.000 0.413 583 S N 0.754 116.462 115.700 0.013 0.000 2.383 583 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 583 S C 2.167 176.779 174.600 0.021 0.000 1.030 583 S CA 1.238 59.453 58.200 0.024 0.000 1.002 583 S CB -0.090 63.141 63.200 0.052 0.000 0.829 583 S HN 0.380 nan 8.310 nan 0.000 0.467 584 R N 0.435 120.948 120.500 0.021 0.000 2.092 584 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 584 R C 2.439 178.742 176.300 0.005 0.000 1.119 584 R CA 1.484 57.594 56.100 0.016 0.000 0.970 584 R CB -0.317 29.994 30.300 0.018 0.000 0.864 584 R HN 0.578 nan 8.270 nan 0.000 0.440 585 E N 0.682 120.880 120.200 -0.002 0.000 2.077 585 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 585 E C 1.792 178.380 176.600 -0.020 0.000 0.989 585 E CA 1.035 57.427 56.400 -0.013 0.000 0.800 585 E CB 0.023 29.712 29.700 -0.019 0.000 0.746 585 E HN 0.286 nan 8.360 nan 0.000 0.452 586 L N 0.186 121.396 121.223 -0.022 0.000 2.558 586 L HA 0.060 4.400 4.340 -0.000 0.000 0.225 586 L C 0.728 177.591 176.870 -0.012 0.000 1.128 586 L CA 0.007 54.829 54.840 -0.031 0.000 0.868 586 L CB -0.331 41.699 42.059 -0.049 0.000 1.006 586 L HN 0.271 nan 8.230 nan 0.000 0.454 587 N N 0.669 119.370 118.700 0.001 0.000 2.758 587 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 587 N C -0.264 175.259 175.510 0.021 0.000 1.076 587 N CA -0.339 52.717 53.050 0.011 0.000 0.696 587 N CB -0.387 38.103 38.487 0.007 0.000 0.979 587 N HN 0.034 nan 8.380 nan 0.000 0.550 588 L N 1.087 122.326 121.223 0.027 0.000 2.467 588 L HA 0.086 4.426 4.340 -0.000 0.000 0.270 588 L C 1.527 178.426 176.870 0.049 0.000 1.205 588 L CA 0.711 55.577 54.840 0.044 0.000 0.828 588 L CB 0.760 42.848 42.059 0.048 0.000 1.101 588 L HN 0.169 nan 8.230 nan 0.000 0.479 589 D N 1.561 121.994 120.400 0.055 0.000 2.301 589 D HA 0.176 4.816 4.640 -0.000 0.000 0.206 589 D C 0.027 176.364 176.300 0.061 0.000 0.979 589 D CA 0.845 54.876 54.000 0.051 0.000 0.874 589 D CB 0.514 41.341 40.800 0.045 0.000 0.968 589 D HN 0.232 nan 8.370 nan 0.000 0.510 590 L N 0.295 121.561 121.223 0.071 0.000 2.445 590 L HA 0.492 4.832 4.340 -0.000 0.000 0.262 590 L C -1.167 175.761 176.870 0.096 0.000 0.974 590 L CA -0.880 54.012 54.840 0.086 0.000 0.822 590 L CB 3.278 45.384 42.059 0.077 0.000 1.339 590 L HN -0.385 nan 8.230 nan 0.000 0.409 591 V N 3.376 123.369 119.914 0.132 0.000 2.569 591 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 591 V C -0.431 175.748 176.094 0.141 0.000 1.044 591 V CA -0.281 62.087 62.300 0.113 0.000 0.874 591 V CB 2.119 34.030 31.823 0.146 0.000 1.002 591 V HN 0.534 nan 8.190 nan 0.000 0.424 592 I N 4.395 124.966 120.570 0.001 0.000 2.428 592 I HA 0.696 4.866 4.170 -0.000 0.000 0.279 592 I C 0.575 176.484 176.117 -0.347 0.000 1.040 592 I CA -0.232 61.049 61.300 -0.033 0.000 1.171 592 I CB 1.415 39.448 38.000 0.055 0.000 1.312 592 I HN 0.736 nan 8.210 nan 0.000 0.470 593 A N 4.032 126.237 122.820 -1.024 0.000 2.247 593 A HA 0.547 4.867 4.320 -0.000 0.000 0.313 593 A C 0.614 177.745 177.584 -0.755 0.000 1.109 593 A CA -0.339 51.029 52.037 -1.116 0.000 0.890 593 A CB 0.351 18.308 19.000 -1.738 0.000 1.239 593 A HN 0.767 nan 8.150 nan 0.000 0.506 594 E N -1.757 118.118 120.200 -0.542 0.000 2.328 594 E HA -0.148 4.202 4.350 -0.000 0.000 0.233 594 E C -0.839 175.705 176.600 -0.093 0.000 1.219 594 E CA 0.511 56.773 56.400 -0.230 0.000 0.717 594 E CB -1.440 28.189 29.700 -0.119 0.000 1.210 594 E HN 0.346 nan 8.360 nan 0.000 0.381 595 V N 1.743 121.597 119.914 -0.100 0.000 2.350 595 V HA 0.245 4.365 4.120 -0.000 0.000 0.276 595 V C 0.722 176.808 176.094 -0.014 0.000 1.028 595 V CA -0.481 61.802 62.300 -0.029 0.000 0.860 595 V CB 1.144 32.955 31.823 -0.020 0.000 0.990 595 V HN 0.185 nan 8.190 nan 0.000 0.453 596 L N 7.843 129.073 121.223 0.011 0.000 2.467 596 L HA 0.207 4.547 4.340 -0.000 0.000 0.270 596 L C -0.643 176.230 176.870 0.005 0.000 1.205 596 L CA -1.296 53.554 54.840 0.016 0.000 0.828 596 L CB 0.605 42.694 42.059 0.051 0.000 1.101 596 L HN 0.420 nan 8.230 nan 0.000 0.479 597 P HA -0.240 nan 4.420 nan 0.000 0.216 597 P C 1.215 178.459 177.300 -0.094 0.000 1.153 597 P CA 1.648 64.696 63.100 -0.087 0.000 0.858 597 P CB -0.066 31.539 31.700 -0.158 0.000 0.789 598 H N 0.332 119.397 119.070 -0.009 0.000 2.518 598 H HA -0.068 4.488 4.556 -0.000 0.000 0.289 598 H C 2.010 177.325 175.328 -0.021 0.000 1.051 598 H CA 1.376 57.414 56.048 -0.016 0.000 1.280 598 H CB -0.148 29.608 29.762 -0.010 0.000 1.380 598 H HN 0.481 nan 8.280 nan 0.000 0.566 599 Q N 0.051 119.905 119.800 0.091 0.000 2.319 599 Q HA 0.079 4.419 4.340 -0.000 0.000 0.209 599 Q C 1.489 177.498 176.000 0.015 0.000 0.884 599 Q CA -0.121 55.711 55.803 0.050 0.000 0.938 599 Q CB 0.308 29.078 28.738 0.052 0.000 1.098 599 Q HN 0.190 nan 8.270 nan 0.000 0.517 600 K N 1.340 121.737 120.400 -0.004 0.000 2.032 600 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 600 K C 2.288 178.830 176.600 -0.096 0.000 1.048 600 K CA 1.628 57.902 56.287 -0.023 0.000 0.927 600 K CB -0.185 32.303 32.500 -0.020 0.000 0.712 600 K HN 0.125 nan 8.250 nan 0.000 0.441 601 S N 1.067 116.688 115.700 -0.132 0.000 2.374 601 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 601 S C 2.029 176.577 174.600 -0.087 0.000 1.037 601 S CA 1.862 59.968 58.200 -0.157 0.000 1.024 601 S CB -0.189 62.944 63.200 -0.110 0.000 0.861 601 S HN 0.292 nan 8.310 nan 0.000 0.456 602 E N 1.019 121.196 120.200 -0.039 0.000 2.106 602 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 602 E C 1.998 178.598 176.600 -0.001 0.000 0.984 602 E CA 1.250 57.642 56.400 -0.014 0.000 0.806 602 E CB -0.334 29.369 29.700 0.004 0.000 0.750 602 E HN 0.422 nan 8.360 nan 0.000 0.458 603 E N -0.107 120.098 120.200 0.007 0.000 2.106 603 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 603 E C 2.176 178.794 176.600 0.030 0.000 0.984 603 E CA 0.871 57.292 56.400 0.035 0.000 0.806 603 E CB -0.265 29.468 29.700 0.056 0.000 0.750 603 E HN 0.204 nan 8.360 nan 0.000 0.458 604 V N 1.413 121.324 119.914 -0.004 0.000 2.295 604 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 604 V C 2.531 178.623 176.094 -0.003 0.000 1.049 604 V CA 1.871 64.169 62.300 -0.003 0.000 1.024 604 V CB -0.401 31.363 31.823 -0.099 0.000 0.648 604 V HN 0.213 nan 8.190 nan 0.000 0.447 605 K N 0.196 120.584 120.400 -0.019 0.000 2.063 605 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 605 K C 2.191 178.794 176.600 0.005 0.000 1.048 605 K CA 1.735 58.016 56.287 -0.011 0.000 0.928 605 K CB -0.130 32.361 32.500 -0.015 0.000 0.713 605 K HN 0.435 nan 8.250 nan 0.000 0.442 606 K N 0.351 120.759 120.400 0.014 0.000 2.103 606 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 606 K C 2.070 178.687 176.600 0.027 0.000 1.048 606 K CA 1.308 57.609 56.287 0.023 0.000 0.930 606 K CB -0.118 32.402 32.500 0.033 0.000 0.716 606 K HN 0.175 nan 8.250 nan 0.000 0.444 607 L N 1.144 122.387 121.223 0.033 0.000 2.217 607 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 607 L C 1.907 178.792 176.870 0.026 0.000 1.107 607 L CA 0.950 55.812 54.840 0.036 0.000 0.783 607 L CB -0.177 41.911 42.059 0.049 0.000 0.919 607 L HN 0.211 nan 8.230 nan 0.000 0.442 608 Q N -0.375 119.437 119.800 0.019 0.000 2.515 608 Q HA -0.010 4.330 4.340 -0.000 0.000 0.214 608 Q C 1.876 177.882 176.000 0.010 0.000 0.971 608 Q CA 0.586 56.397 55.803 0.012 0.000 0.952 608 Q CB 0.054 28.795 28.738 0.006 0.000 0.999 608 Q HN 0.481 nan 8.270 nan 0.000 0.524 609 A N 0.406 123.234 122.820 0.013 0.000 2.178 609 A HA 0.004 4.324 4.320 -0.000 0.000 0.211 609 A C 1.674 179.265 177.584 0.012 0.000 1.157 609 A CA 0.568 52.612 52.037 0.012 0.000 0.780 609 A CB 0.418 19.426 19.000 0.013 0.000 0.828 609 A HN -0.019 nan 8.150 nan 0.000 0.476 610 K N -0.976 119.432 120.400 0.014 0.000 2.538 610 K HA 0.295 4.615 4.320 -0.000 0.000 0.215 610 K C -0.444 176.164 176.600 0.013 0.000 1.345 610 K CA 0.469 56.764 56.287 0.014 0.000 0.985 610 K CB 0.961 33.471 32.500 0.017 0.000 1.116 610 K HN 0.464 nan 8.250 nan 0.000 0.582 611 E N -0.464 119.744 120.200 0.014 0.000 2.458 611 E HA 0.335 4.685 4.350 -0.000 0.000 0.278 611 E C -1.359 175.246 176.600 0.010 0.000 1.004 611 E CA -0.711 55.696 56.400 0.011 0.000 0.823 611 E CB 2.589 32.297 29.700 0.013 0.000 1.396 611 E HN -0.282 nan 8.360 nan 0.000 0.463 612 V N 1.899 121.817 119.914 0.006 0.000 2.385 612 V HA 0.243 4.363 4.120 -0.000 0.000 0.269 612 V C -0.528 175.569 176.094 0.004 0.000 1.043 612 V CA -0.513 61.789 62.300 0.004 0.000 0.906 612 V CB 0.847 32.671 31.823 0.002 0.000 0.995 612 V HN 0.362 nan 8.190 nan 0.000 0.467 613 V N 4.834 124.754 119.914 0.010 0.000 2.407 613 V HA 0.669 4.789 4.120 -0.000 0.000 0.278 613 V C 0.539 176.644 176.094 0.019 0.000 1.037 613 V CA -0.452 61.858 62.300 0.017 0.000 0.900 613 V CB 1.537 33.384 31.823 0.040 0.000 0.983 613 V HN 0.934 nan 8.190 nan 0.000 0.459 614 A N 5.408 128.222 122.820 -0.010 0.000 2.260 614 A HA 0.734 5.054 4.320 -0.000 0.000 0.314 614 A C -0.976 176.590 177.584 -0.031 0.000 1.257 614 A CA -0.348 51.673 52.037 -0.027 0.000 0.871 614 A CB 0.332 19.282 19.000 -0.083 0.000 1.166 614 A HN 0.731 nan 8.150 nan 0.000 0.522 615 F N 3.603 123.480 119.950 -0.121 0.000 2.415 615 F HA 0.572 5.099 4.527 -0.000 0.000 0.348 615 F C -0.529 175.185 175.800 -0.142 0.000 1.119 615 F CA -0.496 57.426 58.000 -0.130 0.000 1.069 615 F CB 1.656 40.611 39.000 -0.074 0.000 1.124 615 F HN 0.285 nan 8.300 nan 0.000 0.472 616 V N 6.676 126.156 119.914 -0.723 0.000 2.313 616 V HA 0.743 4.863 4.120 -0.000 0.000 0.278 616 V C 0.246 176.055 176.094 -0.474 0.000 1.017 616 V CA -0.131 61.893 62.300 -0.460 0.000 0.823 616 V CB 0.455 31.975 31.823 -0.504 0.000 1.010 616 V HN 1.000 nan 8.190 nan 0.000 0.443 617 G N 2.876 111.583 108.800 -0.154 0.000 3.135 617 G HA2 0.417 4.377 3.960 -0.000 0.000 0.278 617 G HA3 0.417 4.377 3.960 -0.000 0.000 0.278 617 G C 0.079 175.013 174.900 0.056 0.000 1.302 617 G CA 0.129 45.221 45.100 -0.013 0.000 0.880 617 G HN 0.553 nan 8.290 nan 0.000 0.574 618 D N -0.979 119.468 120.400 0.078 0.000 2.339 618 D HA 0.180 4.820 4.640 -0.000 0.000 0.217 618 D C 1.572 177.905 176.300 0.054 0.000 1.050 618 D CA 1.058 55.090 54.000 0.053 0.000 0.856 618 D CB 0.468 41.292 40.800 0.040 0.000 0.922 618 D HN 1.238 nan 8.370 nan 0.000 0.518 619 G N 1.386 110.232 108.800 0.077 0.000 2.458 619 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.237 619 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.237 619 G C 1.013 175.938 174.900 0.042 0.000 1.113 619 G CA 0.569 45.704 45.100 0.058 0.000 0.655 619 G HN 0.345 nan 8.290 nan 0.000 0.513 620 I N 0.550 121.141 120.570 0.034 0.000 2.522 620 I HA 0.115 4.285 4.170 -0.000 0.000 0.240 620 I C 2.013 178.137 176.117 0.011 0.000 1.078 620 I CA 1.453 62.764 61.300 0.018 0.000 1.422 620 I CB -1.570 36.437 38.000 0.012 0.000 1.188 620 I HN 0.298 nan 8.210 nan 0.000 0.442 621 N N 1.054 119.762 118.700 0.013 0.000 2.398 621 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 621 N C -0.045 175.457 175.510 -0.014 0.000 1.122 621 N CA 0.445 53.490 53.050 -0.009 0.000 0.866 621 N CB 0.320 38.800 38.487 -0.011 0.000 0.970 621 N HN 0.491 nan 8.380 nan 0.000 0.462 622 D N -0.984 119.426 120.400 0.017 0.000 2.636 622 D HA 0.156 4.796 4.640 -0.000 0.000 0.270 622 D C 1.033 177.332 176.300 -0.001 0.000 1.430 622 D CA -0.340 53.677 54.000 0.028 0.000 0.796 622 D CB -0.337 40.553 40.800 0.150 0.000 1.117 622 D HN -0.057 nan 8.370 nan 0.000 0.480 623 A N 2.198 125.012 122.820 -0.009 0.000 1.892 623 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 623 A C 0.014 177.558 177.584 -0.067 0.000 1.188 623 A CA 1.686 53.712 52.037 -0.018 0.000 0.631 623 A CB -1.566 17.428 19.000 -0.010 0.000 0.822 623 A HN 0.358 nan 8.150 nan 0.000 0.447 624 P HA -0.128 nan 4.420 nan 0.000 0.219 624 P C 1.463 178.642 177.300 -0.202 0.000 1.146 624 P CA 1.821 64.857 63.100 -0.106 0.000 0.808 624 P CB -0.135 31.523 31.700 -0.070 0.000 0.779 625 A N -0.380 122.230 122.820 -0.350 0.000 1.929 625 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 625 A C 2.235 179.437 177.584 -0.636 0.000 1.176 625 A CA 1.111 52.717 52.037 -0.719 0.000 0.628 625 A CB -1.455 16.671 19.000 -1.457 0.000 0.816 625 A HN 0.085 nan 8.150 nan 0.000 0.444 626 L N -0.310 120.714 121.223 -0.332 0.000 2.046 626 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 626 L C 2.988 179.824 176.870 -0.056 0.000 1.077 626 L CA 1.829 56.640 54.840 -0.048 0.000 0.747 626 L CB -0.637 41.464 42.059 0.069 0.000 0.896 626 L HN 0.381 nan 8.230 nan 0.000 0.432 627 A N -1.145 121.630 122.820 -0.076 0.000 1.902 627 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 627 A C 2.263 179.810 177.584 -0.061 0.000 1.181 627 A CA 1.727 53.733 52.037 -0.052 0.000 0.623 627 A CB -0.557 18.415 19.000 -0.046 0.000 0.818 627 A HN 0.434 nan 8.150 nan 0.000 0.443 628 Q N 0.425 120.164 119.800 -0.101 0.000 2.084 628 Q HA 0.118 4.458 4.340 -0.000 0.000 0.202 628 Q C 1.191 177.151 176.000 -0.068 0.000 0.978 628 Q CA 1.178 56.927 55.803 -0.091 0.000 0.844 628 Q CB -0.759 27.903 28.738 -0.127 0.000 0.898 628 Q HN 0.617 nan 8.270 nan 0.000 0.426 629 A N 0.589 123.364 122.820 -0.075 0.000 2.433 629 A HA -0.044 4.276 4.320 -0.000 0.000 0.250 629 A C 0.723 178.307 177.584 -0.000 0.000 1.113 629 A CA 0.491 52.520 52.037 -0.013 0.000 0.794 629 A CB -0.116 18.919 19.000 0.058 0.000 1.067 629 A HN 0.491 nan 8.150 nan 0.000 0.510 630 D N -1.407 119.000 120.400 0.011 0.000 2.194 630 D HA 0.039 4.679 4.640 -0.000 0.000 0.204 630 D C -0.116 176.189 176.300 0.008 0.000 0.964 630 D CA 1.236 55.240 54.000 0.006 0.000 0.846 630 D CB 0.086 40.889 40.800 0.005 0.000 0.962 630 D HN 0.234 nan 8.370 nan 0.000 0.490 631 L N 0.492 121.725 121.223 0.017 0.000 2.446 631 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 631 L C -0.525 176.367 176.870 0.038 0.000 0.975 631 L CA -0.512 54.338 54.840 0.016 0.000 0.848 631 L CB 1.927 43.987 42.059 0.002 0.000 1.225 631 L HN -0.156 nan 8.230 nan 0.000 0.410 632 G N 6.091 114.917 108.800 0.044 0.000 2.319 632 G HA2 0.591 4.551 3.960 -0.000 0.000 0.308 632 G HA3 0.591 4.551 3.960 -0.000 0.000 0.308 632 G C -0.703 174.232 174.900 0.058 0.000 1.117 632 G CA -0.336 44.812 45.100 0.082 0.000 0.903 632 G HN 0.569 nan 8.290 nan 0.000 0.436 633 I N 2.215 122.819 120.570 0.057 0.000 2.382 633 I HA 0.453 4.623 4.170 -0.000 0.000 0.286 633 I C 0.433 176.571 176.117 0.035 0.000 1.002 633 I CA -0.751 60.562 61.300 0.021 0.000 1.135 633 I CB 1.967 39.953 38.000 -0.024 0.000 1.288 633 I HN 0.518 nan 8.210 nan 0.000 0.448 634 A N 6.544 129.388 122.820 0.039 0.000 2.306 634 A HA 0.834 5.154 4.320 -0.000 0.000 0.314 634 A C -0.538 177.064 177.584 0.031 0.000 1.164 634 A CA -0.430 51.634 52.037 0.044 0.000 0.822 634 A CB 1.230 20.256 19.000 0.043 0.000 1.130 634 A HN 0.469 nan 8.150 nan 0.000 0.496 635 V N 1.233 121.166 119.914 0.032 0.000 2.914 635 V HA 0.810 4.930 4.120 -0.000 0.000 0.314 635 V C 0.819 176.927 176.094 0.022 0.000 1.084 635 V CA 0.570 62.887 62.300 0.029 0.000 0.963 635 V CB 1.386 33.232 31.823 0.039 0.000 1.025 635 V HN 2.193 nan 8.190 nan 0.000 0.432 646 G N 0.625 109.436 108.800 0.018 0.000 2.632 646 G HA2 0.439 4.399 3.960 -0.000 0.000 0.292 646 G HA3 0.439 4.399 3.960 -0.000 0.000 0.292 646 G C -0.749 174.162 174.900 0.018 0.000 1.465 646 G CA 0.057 45.172 45.100 0.023 0.000 0.824 646 G HN 0.035 nan 8.290 nan 0.000 0.509 647 D N -0.360 120.051 120.400 0.018 0.000 2.106 647 D HA -0.104 4.536 4.640 -0.000 0.000 0.191 647 D C 0.999 177.306 176.300 0.012 0.000 0.997 647 D CA 1.515 55.523 54.000 0.012 0.000 0.834 647 D CB 0.227 41.034 40.800 0.012 0.000 0.956 647 D HN 0.325 nan 8.370 nan 0.000 0.448 648 I N 0.733 121.311 120.570 0.014 0.000 2.465 648 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 648 I C -0.742 175.384 176.117 0.016 0.000 1.014 648 I CA -0.721 60.586 61.300 0.012 0.000 1.093 648 I CB 2.800 40.805 38.000 0.008 0.000 1.267 648 I HN -0.344 nan 8.210 nan 0.000 0.431 649 V N 7.186 127.109 119.914 0.014 0.000 2.531 649 V HA 0.463 4.583 4.120 -0.000 0.000 0.301 649 V C -0.308 175.795 176.094 0.014 0.000 1.034 649 V CA -0.508 61.801 62.300 0.016 0.000 0.865 649 V CB 2.120 33.952 31.823 0.015 0.000 0.995 649 V HN 0.476 nan 8.190 nan 0.000 0.424 650 L N 5.546 126.779 121.223 0.016 0.000 2.325 650 L HA 0.502 4.842 4.340 -0.000 0.000 0.281 650 L C 1.328 178.206 176.870 0.014 0.000 1.004 650 L CA -0.507 54.342 54.840 0.015 0.000 0.823 650 L CB 1.805 43.875 42.059 0.019 0.000 1.236 650 L HN 0.796 nan 8.230 nan 0.000 0.415 651 I N -0.378 120.198 120.570 0.011 0.000 2.493 651 I HA -0.044 4.126 4.170 -0.000 0.000 0.254 651 I C 1.036 177.158 176.117 0.008 0.000 1.160 651 I CA 0.577 61.883 61.300 0.009 0.000 1.445 651 I CB -0.179 37.825 38.000 0.007 0.000 1.086 651 I HN 0.563 nan 8.210 nan 0.000 0.433 652 R N 2.320 122.825 120.500 0.008 0.000 2.560 652 R HA 0.091 4.431 4.340 -0.000 0.000 0.270 652 R C 0.851 177.154 176.300 0.006 0.000 1.074 652 R CA 0.248 56.351 56.100 0.005 0.000 1.140 652 R CB 0.437 30.739 30.300 0.004 0.000 1.073 652 R HN 0.367 nan 8.270 nan 0.000 0.527 653 D N -0.304 120.097 120.400 0.001 0.000 2.350 653 D HA -0.104 4.536 4.640 -0.000 0.000 0.213 653 D C -0.325 175.971 176.300 -0.007 0.000 1.031 653 D CA 0.125 54.124 54.000 -0.002 0.000 0.861 653 D CB 0.118 40.913 40.800 -0.008 0.000 0.926 653 D HN 0.315 nan 8.370 nan 0.000 0.520 654 D N 1.536 121.933 120.400 -0.005 0.000 2.363 654 D HA -0.001 4.639 4.640 -0.000 0.000 0.263 654 D C 1.620 177.919 176.300 -0.001 0.000 1.258 654 D CA -0.194 53.800 54.000 -0.010 0.000 0.907 654 D CB 0.921 41.717 40.800 -0.007 0.000 1.107 654 D HN 0.141 nan 8.370 nan 0.000 0.495 655 L N 3.891 125.106 121.223 -0.013 0.000 2.450 655 L HA -0.119 4.221 4.340 -0.000 0.000 0.224 655 L C 2.394 179.280 176.870 0.027 0.000 1.149 655 L CA 0.552 55.397 54.840 0.009 0.000 0.816 655 L CB -0.204 41.814 42.059 -0.067 0.000 0.932 655 L HN 0.296 nan 8.230 nan 0.000 0.449 656 R N 0.069 120.574 120.500 0.008 0.000 2.115 656 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 656 R C 1.556 177.870 176.300 0.022 0.000 1.111 656 R CA 1.239 57.347 56.100 0.013 0.000 0.976 656 R CB -0.258 30.043 30.300 0.002 0.000 0.870 656 R HN 0.348 nan 8.270 nan 0.000 0.445 657 D N 0.087 120.500 120.400 0.021 0.000 2.219 657 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 657 D C 1.846 178.164 176.300 0.031 0.000 0.970 657 D CA 0.731 54.744 54.000 0.022 0.000 0.851 657 D CB 0.008 40.819 40.800 0.017 0.000 0.943 657 D HN -0.019 nan 8.370 nan 0.000 0.488 658 V N 0.297 120.241 119.914 0.051 0.000 2.379 658 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 658 V C 2.468 178.595 176.094 0.055 0.000 1.044 658 V CA 0.933 63.270 62.300 0.062 0.000 1.036 658 V CB -0.281 31.616 31.823 0.124 0.000 0.664 658 V HN 0.080 nan 8.190 nan 0.000 0.453 659 V N 0.396 120.350 119.914 0.068 0.000 2.626 659 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 659 V C 2.572 178.685 176.094 0.031 0.000 1.067 659 V CA 1.744 64.077 62.300 0.055 0.000 1.081 659 V CB -1.048 30.808 31.823 0.055 0.000 0.686 659 V HN 0.542 nan 8.190 nan 0.000 0.468 660 A N 0.104 122.940 122.820 0.025 0.000 1.898 660 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 660 A C 2.457 180.049 177.584 0.013 0.000 1.183 660 A CA 1.567 53.614 52.037 0.017 0.000 0.622 660 A CB -0.702 18.306 19.000 0.014 0.000 0.824 660 A HN 0.513 nan 8.150 nan 0.000 0.444 661 A N 0.079 122.908 122.820 0.014 0.000 1.892 661 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 661 A C 1.965 179.553 177.584 0.006 0.000 1.188 661 A CA 1.934 53.977 52.037 0.009 0.000 0.631 661 A CB -0.647 18.359 19.000 0.009 0.000 0.822 661 A HN 0.406 nan 8.150 nan 0.000 0.447 662 I N -0.207 120.366 120.570 0.006 0.000 2.286 662 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 662 I C 1.779 177.898 176.117 0.005 0.000 1.115 662 I CA 0.809 62.110 61.300 0.001 0.000 1.392 662 I CB -0.459 37.540 38.000 -0.002 0.000 1.065 662 I HN 0.398 nan 8.210 nan 0.000 0.418 663 Q N 0.000 119.805 119.800 0.008 0.000 2.315 663 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 663 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 663 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 663 Q HN 0.000 nan 8.270 nan 0.000 0.481