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 1uwh_1_A DATA FIRST_RESID 447 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTAPQLAI VTQWCEGSSL YHHLHIIETK DATA SEQUENCE FEMIKLIDIA RQTAQGMDYL HAKSIIHRDL KSNNIFLHED LTVKIGDFGL DATA SEQUENCE ATVXXXXXXX XXXXXLSGSI LWMAPEVIRM QDKNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIF MVGRGYLSPD LSKVRSNCPK AMKRLMAECL DATA SEQUENCE KKKRDERPLF PQILASIELL ARSLPK 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 447 D HA 0.000 nan 4.640 nan 0.000 0.175 447 D C 0.000 176.176 176.300 -0.207 0.000 2.045 447 D CA 0.000 53.906 54.000 -0.157 0.000 0.868 447 D CB 0.000 40.595 40.800 -0.341 0.000 0.688 448 D N -0.601 119.555 120.400 -0.406 0.000 2.440 448 D HA 0.393 5.033 4.640 0.000 0.000 0.239 448 D C -0.712 175.307 176.300 -0.468 0.000 1.084 448 D CA -0.326 53.514 54.000 -0.267 0.000 0.843 448 D CB 0.503 41.211 40.800 -0.155 0.000 1.097 448 D HN 0.290 nan 8.370 nan 0.000 0.531 449 W N 2.271 123.591 121.300 0.033 0.000 2.926 449 W HA 0.228 4.889 4.660 0.000 0.000 0.419 449 W C 0.654 176.798 176.519 -0.624 0.000 0.993 449 W CA -0.697 56.569 57.345 -0.131 0.000 2.025 449 W CB 0.438 29.963 29.460 0.107 0.000 1.152 449 W HN 0.321 nan 8.180 nan 0.000 0.659 450 E N 1.474 121.354 120.200 -0.533 0.000 2.313 450 E HA 0.279 4.629 4.350 0.000 0.000 0.276 450 E C -0.324 176.078 176.600 -0.330 0.000 1.031 450 E CA -0.292 55.660 56.400 -0.746 0.000 0.857 450 E CB 0.730 30.224 29.700 -0.343 0.000 1.040 450 E HN 0.074 nan 8.360 nan 0.000 0.408 451 I N 6.634 127.007 120.570 -0.329 0.000 2.321 451 I HA 0.249 4.420 4.170 0.000 0.000 0.291 451 I C -2.087 173.961 176.117 -0.116 0.000 0.998 451 I CA -2.451 58.712 61.300 -0.229 0.000 1.227 451 I CB 1.378 39.070 38.000 -0.513 0.000 1.368 451 I HN 0.401 nan 8.210 nan 0.000 0.466 452 P HA -0.022 nan 4.420 nan 0.000 0.262 452 P C -0.521 176.777 177.300 -0.004 0.000 1.182 452 P CA 0.035 63.138 63.100 0.005 0.000 0.761 452 P CB 0.376 32.102 31.700 0.044 0.000 0.795 453 D N 1.873 122.266 120.400 -0.011 0.000 2.390 453 D HA 0.247 4.888 4.640 0.000 0.000 0.236 453 D C 1.546 177.845 176.300 -0.002 0.000 1.189 453 D CA 1.982 55.972 54.000 -0.016 0.000 0.887 453 D CB 0.084 40.877 40.800 -0.013 0.000 1.198 453 D HN 0.599 nan 8.370 nan 0.000 0.444 454 G N 0.834 109.629 108.800 -0.008 0.000 2.205 454 G HA2 -0.366 3.594 3.960 0.000 0.000 0.261 454 G HA3 -0.366 3.594 3.960 0.000 0.000 0.261 454 G C 1.005 175.918 174.900 0.021 0.000 0.980 454 G CA 0.718 45.818 45.100 0.001 0.000 0.632 454 G HN 0.564 nan 8.290 nan 0.000 0.533 455 Q N -0.441 119.387 119.800 0.047 0.000 2.165 455 Q HA 0.314 4.654 4.340 0.000 0.000 0.197 455 Q C 1.369 177.469 176.000 0.166 0.000 0.952 455 Q CA 0.483 56.367 55.803 0.134 0.000 0.848 455 Q CB 0.333 29.238 28.738 0.277 0.000 0.931 455 Q HN 0.677 nan 8.270 nan 0.000 0.470 456 I N 1.319 121.915 120.570 0.043 0.000 2.575 456 I HA 0.028 4.198 4.170 0.000 0.000 0.285 456 I C -0.206 175.913 176.117 0.004 0.000 1.085 456 I CA 0.269 61.579 61.300 0.017 0.000 1.403 456 I CB 1.340 39.271 38.000 -0.115 0.000 1.409 456 I HN -0.093 nan 8.210 nan 0.000 0.557 457 T N 5.293 119.853 114.554 0.011 0.000 3.253 457 T HA 0.254 4.604 4.350 0.000 0.000 0.391 457 T C -0.053 174.615 174.700 -0.054 0.000 1.527 457 T CA -0.473 61.611 62.100 -0.028 0.000 1.268 457 T CB 0.250 69.104 68.868 -0.024 0.000 1.126 457 T HN 0.214 nan 8.240 nan 0.000 0.620 458 V N 3.014 122.872 119.914 -0.094 0.000 2.557 458 V HA 0.342 4.462 4.120 0.000 0.000 0.301 458 V C 1.258 177.272 176.094 -0.132 0.000 1.026 458 V CA 0.645 62.858 62.300 -0.145 0.000 1.137 458 V CB 0.439 32.079 31.823 -0.305 0.000 0.917 458 V HN 0.923 nan 8.190 nan 0.000 0.484 459 G N 3.194 111.947 108.800 -0.078 0.000 3.414 459 G HA2 0.250 4.210 3.960 0.000 0.000 0.189 459 G HA3 0.250 4.210 3.960 0.000 0.000 0.189 459 G C -0.092 174.826 174.900 0.029 0.000 1.329 459 G CA -0.359 44.710 45.100 -0.051 0.000 0.851 459 G HN 0.604 nan 8.290 nan 0.000 0.671 460 Q N 0.440 120.262 119.800 0.037 0.000 2.395 460 Q HA 0.151 4.491 4.340 0.000 0.000 0.271 460 Q C 0.225 176.361 176.000 0.226 0.000 1.026 460 Q CA -0.224 55.640 55.803 0.101 0.000 0.900 460 Q CB 0.627 29.392 28.738 0.044 0.000 1.266 460 Q HN 0.422 nan 8.270 nan 0.000 0.430 461 R N 3.738 124.384 120.500 0.244 0.000 2.390 461 R HA 0.116 4.456 4.340 0.000 0.000 0.291 461 R C 0.375 176.708 176.300 0.056 0.000 1.070 461 R CA -0.348 55.829 56.100 0.129 0.000 1.014 461 R CB 0.490 30.818 30.300 0.046 0.000 1.007 461 R HN 0.681 nan 8.270 nan 0.000 0.466 462 I N 2.101 122.681 120.570 0.015 0.000 3.445 462 I HA 0.292 4.462 4.170 0.000 0.000 0.288 462 I C 0.992 177.141 176.117 0.054 0.000 1.198 462 I CA 0.595 61.960 61.300 0.108 0.000 1.417 462 I CB -0.121 38.025 38.000 0.243 0.000 1.205 462 I HN 0.774 nan 8.210 nan 0.000 0.448 463 G N 0.224 109.007 108.800 -0.028 0.000 2.732 463 G HA2 0.526 4.486 3.960 0.000 0.000 0.296 463 G HA3 0.526 4.486 3.960 0.000 0.000 0.296 463 G C -1.415 173.441 174.900 -0.074 0.000 1.448 463 G CA -0.196 44.895 45.100 -0.014 0.000 0.911 463 G HN -0.030 nan 8.290 nan 0.000 0.528 464 S N -0.731 114.946 115.700 -0.039 0.000 2.500 464 S HA 0.911 5.381 4.470 0.000 0.000 0.301 464 S C 0.244 174.844 174.600 -0.001 0.000 1.092 464 S CA -0.241 57.933 58.200 -0.044 0.000 1.030 464 S CB 1.929 65.103 63.200 -0.042 0.000 1.031 464 S HN 1.290 nan 8.310 nan 0.000 0.483 465 G N 0.428 109.233 108.800 0.008 0.000 2.798 465 G HA2 0.502 4.462 3.960 0.000 0.000 0.286 465 G HA3 0.502 4.462 3.960 0.000 0.000 0.286 465 G C 0.482 175.390 174.900 0.013 0.000 1.389 465 G CA -0.711 44.412 45.100 0.038 0.000 0.894 465 G HN 0.537 nan 8.290 nan 0.000 0.488 466 S N -0.856 114.866 115.700 0.037 0.000 2.387 466 S HA -0.054 4.416 4.470 0.000 0.000 0.230 466 S C 0.129 174.484 174.600 -0.408 0.000 1.035 466 S CA 1.372 59.500 58.200 -0.119 0.000 1.014 466 S CB -0.263 62.966 63.200 0.050 0.000 0.836 466 S HN 0.336 nan 8.310 nan 0.000 0.466 467 F N 1.161 121.123 119.950 0.020 0.000 2.676 467 F HA 0.593 5.120 4.527 0.000 0.000 0.371 467 F C 0.631 176.445 175.800 0.024 0.000 1.141 467 F CA -0.331 57.682 58.000 0.022 0.000 1.133 467 F CB 1.119 40.133 39.000 0.022 0.000 1.376 467 F HN 0.228 nan 8.300 nan 0.000 0.491 468 G N 1.098 109.962 108.800 0.106 0.000 2.675 468 G HA2 0.137 4.098 3.960 0.000 0.000 0.686 468 G HA3 0.137 4.098 3.960 0.000 0.000 0.686 468 G C -0.912 174.013 174.900 0.041 0.000 1.215 468 G CA -1.022 44.133 45.100 0.092 0.000 0.777 468 G HN 0.523 nan 8.290 nan 0.000 0.638 469 T N -0.419 114.146 114.554 0.019 0.000 2.930 469 T HA 0.771 5.122 4.350 0.000 0.000 0.290 469 T C -0.315 174.313 174.700 -0.121 0.000 1.052 469 T CA -0.579 61.461 62.100 -0.101 0.000 1.017 469 T CB 2.295 71.047 68.868 -0.193 0.000 1.137 469 T HN 1.272 nan 8.240 nan 0.000 0.511 470 V N 2.119 121.884 119.914 -0.248 0.000 2.525 470 V HA 0.496 4.616 4.120 0.000 0.000 0.299 470 V C -1.536 174.443 176.094 -0.193 0.000 1.034 470 V CA -0.921 61.316 62.300 -0.105 0.000 0.863 470 V CB 0.831 32.664 31.823 0.017 0.000 0.999 470 V HN 0.819 nan 8.190 nan 0.000 0.423 471 Y N 1.933 122.299 120.300 0.111 0.000 2.549 471 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 471 Y C 0.287 176.239 175.900 0.087 0.000 1.053 471 Y CA -1.098 57.053 58.100 0.086 0.000 1.105 471 Y CB 1.654 40.135 38.460 0.036 0.000 1.258 471 Y HN 0.488 nan 8.280 nan 0.000 0.478 472 K N 1.265 121.743 120.400 0.130 0.000 2.262 472 K HA 0.591 4.912 4.320 0.000 0.000 0.282 472 K C -0.114 176.389 176.600 -0.161 0.000 1.066 472 K CA -0.170 55.966 56.287 -0.252 0.000 0.901 472 K CB 0.286 32.341 32.500 -0.741 0.000 1.089 472 K HN 0.929 nan 8.250 nan 0.000 0.476 473 G N 2.669 111.406 108.800 -0.106 0.000 3.075 473 G HA2 0.454 4.415 3.960 0.000 0.000 0.253 473 G HA3 0.454 4.415 3.960 0.000 0.000 0.253 473 G C -1.156 173.710 174.900 -0.058 0.000 1.353 473 G CA -0.567 44.500 45.100 -0.054 0.000 1.051 473 G HN 0.429 nan 8.290 nan 0.000 0.553 474 K N -0.664 119.739 120.400 0.004 0.000 2.507 474 K HA 0.341 4.662 4.320 0.000 0.000 0.251 474 K C -2.251 174.436 176.600 0.145 0.000 0.943 474 K CA -0.450 55.854 56.287 0.029 0.000 0.794 474 K CB 2.685 35.171 32.500 -0.022 0.000 1.188 474 K HN 0.589 nan 8.250 nan 0.000 0.428 475 W N 4.448 125.691 121.300 -0.094 0.000 2.272 475 W HA 0.155 4.816 4.660 0.000 0.000 0.286 475 W C -0.660 175.816 176.519 -0.071 0.000 1.052 475 W CA -0.062 57.191 57.345 -0.153 0.000 1.017 475 W CB -0.120 29.297 29.460 -0.071 0.000 0.874 475 W HN 0.778 nan 8.180 nan 0.000 0.264 476 H N 2.128 121.017 119.070 -0.302 0.000 2.819 476 H HA -0.049 4.507 4.556 0.000 0.000 0.315 476 H C 0.733 175.978 175.328 -0.137 0.000 1.242 476 H CA 2.165 58.016 56.048 -0.328 0.000 1.157 476 H CB -1.228 28.173 29.762 -0.602 0.000 1.451 476 H HN 1.333 nan 8.280 nan 0.000 0.430 477 G N -0.272 108.529 108.800 0.001 0.000 2.525 477 G HA2 -0.130 3.830 3.960 0.000 0.000 0.685 477 G HA3 -0.130 3.830 3.960 0.000 0.000 0.685 477 G C -0.876 174.054 174.900 0.050 0.000 1.290 477 G CA -0.383 44.735 45.100 0.030 0.000 0.915 477 G HN 0.236 nan 8.290 nan 0.000 0.548 478 D N 0.364 120.791 120.400 0.045 0.000 2.458 478 D HA 0.420 5.060 4.640 0.000 0.000 0.243 478 D C 1.035 177.422 176.300 0.144 0.000 1.146 478 D CA 1.267 55.272 54.000 0.007 0.000 0.877 478 D CB 1.397 42.171 40.800 -0.044 0.000 1.176 478 D HN 1.333 nan 8.370 nan 0.000 0.461 479 V N -1.446 118.544 119.914 0.127 0.000 3.165 479 V HA 0.921 5.041 4.120 0.000 0.000 0.309 479 V C -1.133 175.136 176.094 0.293 0.000 1.267 479 V CA -1.156 61.290 62.300 0.244 0.000 1.067 479 V CB 1.734 33.693 31.823 0.226 0.000 1.082 479 V HN 0.535 nan 8.190 nan 0.000 0.451 480 A N 0.612 123.623 122.820 0.319 0.000 2.343 480 A HA 0.901 5.222 4.320 0.000 0.000 0.316 480 A C -0.919 176.778 177.584 0.189 0.000 1.104 480 A CA -0.675 51.578 52.037 0.361 0.000 0.768 480 A CB 1.707 20.934 19.000 0.378 0.000 1.213 480 A HN 1.417 nan 8.150 nan 0.000 0.456 481 V N 2.160 122.190 119.914 0.194 0.000 2.555 481 V HA 0.560 4.681 4.120 0.000 0.000 0.302 481 V C -0.033 176.174 176.094 0.187 0.000 1.038 481 V CA -0.629 61.766 62.300 0.159 0.000 0.887 481 V CB 1.797 33.708 31.823 0.146 0.000 0.991 481 V HN 0.897 nan 8.190 nan 0.000 0.434 482 K N 6.119 126.609 120.400 0.151 0.000 2.502 482 K HA 0.761 5.081 4.320 0.000 0.000 0.254 482 K C -1.015 175.688 176.600 0.170 0.000 0.947 482 K CA -0.543 55.825 56.287 0.135 0.000 0.834 482 K CB 1.243 33.788 32.500 0.076 0.000 1.112 482 K HN 0.817 nan 8.250 nan 0.000 0.427 483 M N 3.699 123.407 119.600 0.180 0.000 2.591 483 M HA 0.315 4.795 4.480 0.000 0.000 0.306 483 M C 0.340 176.719 176.300 0.132 0.000 1.190 483 M CA -0.979 54.419 55.300 0.164 0.000 0.889 483 M CB 1.692 34.388 32.600 0.160 0.000 1.728 483 M HN 0.373 nan 8.290 nan 0.000 0.458 484 L N 1.499 122.781 121.223 0.098 0.000 2.083 484 L HA -0.214 4.126 4.340 0.000 0.000 0.209 484 L C 1.865 178.771 176.870 0.061 0.000 1.083 484 L CA 1.825 56.713 54.840 0.079 0.000 0.752 484 L CB -0.699 41.389 42.059 0.049 0.000 0.899 484 L HN 1.187 nan 8.230 nan 0.000 0.433 485 N N -0.982 117.755 118.700 0.062 0.000 2.884 485 N HA -0.225 4.515 4.740 0.000 0.000 0.210 485 N C 0.045 175.570 175.510 0.025 0.000 0.941 485 N CA 1.259 54.346 53.050 0.061 0.000 1.131 485 N CB -1.554 36.983 38.487 0.082 0.000 0.965 485 N HN 0.176 nan 8.380 nan 0.000 0.591 486 V N 3.399 123.319 119.914 0.011 0.000 2.381 486 V HA 0.104 4.224 4.120 0.000 0.000 0.257 486 V C 2.206 178.295 176.094 -0.009 0.000 1.057 486 V CA 0.752 63.050 62.300 -0.004 0.000 1.013 486 V CB 0.281 32.099 31.823 -0.008 0.000 1.069 486 V HN 0.555 nan 8.190 nan 0.000 0.484 487 T N 1.779 116.328 114.554 -0.009 0.000 2.918 487 T HA -0.111 4.239 4.350 0.000 0.000 0.271 487 T C 0.867 175.556 174.700 -0.019 0.000 1.104 487 T CA 0.973 63.064 62.100 -0.015 0.000 1.114 487 T CB -0.065 68.796 68.868 -0.012 0.000 0.855 487 T HN 0.805 nan 8.240 nan 0.000 0.518 488 A N 2.704 125.515 122.820 -0.015 0.000 2.582 488 A HA 0.593 4.913 4.320 0.000 0.000 0.336 488 A C -2.644 174.933 177.584 -0.012 0.000 1.445 488 A CA -1.891 50.139 52.037 -0.013 0.000 0.997 488 A CB 0.341 19.337 19.000 -0.007 0.000 1.148 488 A HN 0.180 nan 8.150 nan 0.000 0.514 489 P HA 0.091 nan 4.420 nan 0.000 0.263 489 P C 0.129 177.425 177.300 -0.006 0.000 1.276 489 P CA 0.599 63.683 63.100 -0.028 0.000 0.986 489 P CB 0.123 31.789 31.700 -0.056 0.000 1.105 490 T N 6.082 120.645 114.554 0.016 0.000 2.946 490 T HA 0.004 4.354 4.350 0.000 0.000 0.311 490 T C -1.168 173.546 174.700 0.023 0.000 1.063 490 T CA -0.448 61.669 62.100 0.028 0.000 1.139 490 T CB 0.151 69.054 68.868 0.058 0.000 0.994 490 T HN 0.253 nan 8.240 nan 0.000 0.547 491 P HA -0.105 nan 4.420 nan 0.000 0.220 491 P C 1.179 178.490 177.300 0.018 0.000 1.144 491 P CA 0.982 64.091 63.100 0.014 0.000 0.800 491 P CB 0.237 31.944 31.700 0.012 0.000 0.772 492 Q N -1.692 118.124 119.800 0.027 0.000 2.349 492 Q HA 0.055 4.395 4.340 0.000 0.000 0.209 492 Q C 2.150 178.171 176.000 0.035 0.000 0.920 492 Q CA 0.948 56.765 55.803 0.024 0.000 0.901 492 Q CB -0.492 28.260 28.738 0.024 0.000 1.021 492 Q HN 0.332 nan 8.270 nan 0.000 0.519 493 Q N -0.032 119.802 119.800 0.057 0.000 2.016 493 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 493 Q C 1.837 177.882 176.000 0.075 0.000 0.978 493 Q CA 1.150 57.000 55.803 0.078 0.000 0.833 493 Q CB -0.196 28.594 28.738 0.087 0.000 0.895 493 Q HN 0.255 nan 8.270 nan 0.000 0.427 494 L N 0.984 122.232 121.223 0.042 0.000 2.187 494 L HA -0.241 4.099 4.340 0.000 0.000 0.213 494 L C 2.307 179.234 176.870 0.094 0.000 1.100 494 L CA 1.636 56.502 54.840 0.044 0.000 0.765 494 L CB -0.262 41.798 42.059 0.001 0.000 0.904 494 L HN 0.170 nan 8.230 nan 0.000 0.437 495 Q N -0.225 119.608 119.800 0.055 0.000 2.049 495 Q HA -0.077 4.263 4.340 0.000 0.000 0.198 495 Q C 2.224 178.238 176.000 0.024 0.000 0.971 495 Q CA 2.107 57.928 55.803 0.030 0.000 0.833 495 Q CB -0.536 28.206 28.738 0.006 0.000 0.896 495 Q HN 0.530 nan 8.270 nan 0.000 0.434 496 A N -0.096 122.740 122.820 0.027 0.000 1.908 496 A HA -0.170 4.151 4.320 0.000 0.000 0.218 496 A C 2.066 179.658 177.584 0.013 0.000 1.181 496 A CA 1.502 53.537 52.037 -0.004 0.000 0.627 496 A CB -1.136 17.859 19.000 -0.007 0.000 0.818 496 A HN 0.551 nan 8.150 nan 0.000 0.445 497 F N 0.877 120.786 119.950 -0.068 0.000 2.065 497 F HA -0.229 4.298 4.527 0.000 0.000 0.298 497 F C 2.184 177.909 175.800 -0.126 0.000 1.112 497 F CA 2.382 60.335 58.000 -0.079 0.000 1.212 497 F CB -0.225 38.742 39.000 -0.055 0.000 0.975 497 F HN 0.144 nan 8.300 nan 0.000 0.476 498 K N -0.012 120.376 120.400 -0.020 0.000 2.147 498 K HA -0.179 4.141 4.320 0.000 0.000 0.205 498 K C 1.857 178.324 176.600 -0.222 0.000 1.049 498 K CA 1.349 57.543 56.287 -0.155 0.000 0.936 498 K CB -0.327 32.148 32.500 -0.042 0.000 0.722 498 K HN 0.374 nan 8.250 nan 0.000 0.446 499 N N 1.083 119.680 118.700 -0.171 0.000 2.080 499 N HA -0.182 4.558 4.740 0.000 0.000 0.189 499 N C 1.820 177.181 175.510 -0.248 0.000 1.036 499 N CA 1.099 54.042 53.050 -0.178 0.000 0.846 499 N CB -0.171 38.235 38.487 -0.134 0.000 1.015 499 N HN 0.312 nan 8.380 nan 0.000 0.423 500 E N 0.991 121.024 120.200 -0.278 0.000 2.049 500 E HA -0.147 4.204 4.350 0.000 0.000 0.198 500 E C 1.954 178.277 176.600 -0.461 0.000 1.007 500 E CA 1.277 57.480 56.400 -0.329 0.000 0.809 500 E CB 0.086 29.608 29.700 -0.296 0.000 0.749 500 E HN -0.013 nan 8.360 nan 0.000 0.450 501 V N 0.559 120.116 119.914 -0.594 0.000 2.332 501 V HA -0.229 3.891 4.120 0.000 0.000 0.248 501 V C 2.377 178.126 176.094 -0.575 0.000 1.055 501 V CA 1.963 63.827 62.300 -0.726 0.000 1.038 501 V CB -0.955 30.390 31.823 -0.797 0.000 0.651 501 V HN 0.550 nan 8.190 nan 0.000 0.450 502 G N -0.735 107.829 108.800 -0.392 0.000 2.470 502 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 502 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 502 G C 1.525 176.280 174.900 -0.243 0.000 1.121 502 G CA 1.207 46.153 45.100 -0.257 0.000 0.766 502 G HN 0.433 nan 8.290 nan 0.000 0.553 503 V N 0.289 120.029 119.914 -0.290 0.000 2.500 503 V HA 0.085 4.205 4.120 0.000 0.000 0.243 503 V C 2.762 178.690 176.094 -0.276 0.000 1.039 503 V CA 0.712 62.867 62.300 -0.241 0.000 1.053 503 V CB -0.176 31.509 31.823 -0.230 0.000 0.695 503 V HN 0.300 nan 8.190 nan 0.000 0.463 504 L N 0.800 121.762 121.223 -0.436 0.000 2.093 504 L HA -0.140 4.200 4.340 0.000 0.000 0.208 504 L C 2.724 179.331 176.870 -0.439 0.000 1.085 504 L CA 1.717 56.261 54.840 -0.494 0.000 0.755 504 L CB -0.574 40.999 42.059 -0.810 0.000 0.904 504 L HN 0.417 nan 8.230 nan 0.000 0.435 505 R N -0.451 119.726 120.500 -0.538 0.000 2.328 505 R HA -0.082 4.258 4.340 0.000 0.000 0.207 505 R C 1.357 177.636 176.300 -0.034 0.000 1.056 505 R CA 0.675 56.661 56.100 -0.191 0.000 1.016 505 R CB -0.200 30.069 30.300 -0.050 0.000 0.872 505 R HN 0.135 nan 8.270 nan 0.000 0.471 506 K N 1.456 121.815 120.400 -0.068 0.000 2.374 506 K HA 0.055 4.375 4.320 0.000 0.000 0.196 506 K C 0.181 176.810 176.600 0.049 0.000 1.023 506 K CA 0.545 56.827 56.287 -0.008 0.000 1.103 506 K CB 1.135 33.604 32.500 -0.051 0.000 0.848 506 K HN 0.381 nan 8.250 nan 0.000 0.528 507 T N -1.462 113.135 114.554 0.072 0.000 2.823 507 T HA 0.590 4.940 4.350 0.000 0.000 0.279 507 T C -0.197 174.604 174.700 0.168 0.000 0.998 507 T CA -0.865 61.372 62.100 0.229 0.000 0.994 507 T CB 1.954 70.926 68.868 0.172 0.000 0.960 507 T HN -0.048 nan 8.240 nan 0.000 0.448 508 R N 2.090 122.710 120.500 0.199 0.000 2.855 508 R HA 0.262 4.602 4.340 0.000 0.000 0.261 508 R C -1.397 174.775 176.300 -0.213 0.000 1.826 508 R CA -0.594 55.515 56.100 0.014 0.000 1.435 508 R CB 0.537 30.879 30.300 0.069 0.000 1.383 508 R HN 0.786 nan 8.270 nan 0.000 0.583 509 H N 1.251 120.069 119.070 -0.420 0.000 3.029 509 H HA 0.058 4.614 4.556 0.000 0.000 0.358 509 H C 0.979 176.129 175.328 -0.296 0.000 1.129 509 H CA -0.356 55.353 56.048 -0.566 0.000 1.230 509 H CB 2.139 31.173 29.762 -1.213 0.000 1.827 509 H HN 0.207 nan 8.280 nan 0.000 0.530 510 V N 1.946 121.603 119.914 -0.427 0.000 2.828 510 V HA -0.156 3.964 4.120 0.000 0.000 0.260 510 V C 0.670 176.767 176.094 0.004 0.000 1.101 510 V CA 2.236 64.432 62.300 -0.174 0.000 1.123 510 V CB -0.560 31.144 31.823 -0.198 0.000 0.704 510 V HN 0.603 nan 8.190 nan 0.000 0.493 511 N N -0.392 118.444 118.700 0.227 0.000 2.280 511 N HA 0.379 5.119 4.740 0.000 0.000 0.192 511 N C -0.507 175.045 175.510 0.069 0.000 1.109 511 N CA -0.182 52.960 53.050 0.153 0.000 0.855 511 N CB 0.482 39.059 38.487 0.150 0.000 0.974 511 N HN 0.409 nan 8.380 nan 0.000 0.482 512 I N 1.084 121.682 120.570 0.047 0.000 2.433 512 I HA 0.183 4.353 4.170 0.000 0.000 0.292 512 I C -0.442 175.672 176.117 -0.003 0.000 1.001 512 I CA -1.102 60.209 61.300 0.018 0.000 1.119 512 I CB 1.432 39.440 38.000 0.013 0.000 1.289 512 I HN -0.035 nan 8.210 nan 0.000 0.438 513 L N 6.744 127.966 121.223 -0.003 0.000 2.653 513 L HA -0.059 4.281 4.340 0.000 0.000 0.288 513 L C -0.286 176.551 176.870 -0.056 0.000 1.243 513 L CA 0.495 55.301 54.840 -0.056 0.000 0.906 513 L CB -0.018 41.975 42.059 -0.110 0.000 1.154 513 L HN 0.532 nan 8.230 nan 0.000 0.498 514 L N 6.639 127.818 121.223 -0.073 0.000 2.361 514 L HA 0.244 4.584 4.340 0.000 0.000 0.278 514 L C -0.624 176.232 176.870 -0.023 0.000 1.113 514 L CA 0.301 55.108 54.840 -0.054 0.000 0.849 514 L CB 0.195 42.209 42.059 -0.075 0.000 1.155 514 L HN 0.534 nan 8.230 nan 0.000 0.452 515 F N 6.587 126.427 119.950 -0.182 0.000 2.424 515 F HA 0.280 4.807 4.527 0.000 0.000 0.356 515 F C 0.833 176.489 175.800 -0.240 0.000 1.110 515 F CA -0.539 57.333 58.000 -0.213 0.000 1.161 515 F CB 0.889 39.732 39.000 -0.261 0.000 1.115 515 F HN 0.588 nan 8.300 nan 0.000 0.507 516 M N 4.194 123.382 119.600 -0.687 0.000 2.325 516 M HA 0.326 4.806 4.480 0.000 0.000 0.265 516 M C 0.924 176.703 176.300 -0.868 0.000 1.094 516 M CA 0.936 55.919 55.300 -0.529 0.000 1.161 516 M CB -0.709 31.835 32.600 -0.092 0.000 1.358 516 M HN 0.711 nan 8.290 nan 0.000 0.446 517 G N -0.119 107.919 108.800 -1.270 0.000 2.321 517 G HA2 0.369 4.329 3.960 0.000 0.000 0.298 517 G HA3 0.369 4.329 3.960 0.000 0.000 0.298 517 G C -1.949 172.790 174.900 -0.269 0.000 1.385 517 G CA -0.887 43.694 45.100 -0.866 0.000 0.856 517 G HN 0.306 nan 8.290 nan 0.000 0.584 518 Y N -1.371 118.984 120.300 0.092 0.000 2.654 518 Y HA 0.887 5.437 4.550 0.000 0.000 0.327 518 Y C 0.203 176.181 175.900 0.131 0.000 1.122 518 Y CA -1.307 56.915 58.100 0.204 0.000 1.227 518 Y CB 2.144 40.781 38.460 0.294 0.000 1.370 518 Y HN 0.932 nan 8.280 nan 0.000 0.528 519 S N -0.042 115.932 115.700 0.456 0.000 2.609 519 S HA 0.223 4.693 4.470 0.000 0.000 0.250 519 S C 0.076 174.837 174.600 0.268 0.000 1.112 519 S CA -0.088 58.244 58.200 0.220 0.000 1.102 519 S CB 0.145 63.360 63.200 0.024 0.000 1.124 519 S HN 1.017 nan 8.310 nan 0.000 0.460 520 T N 1.707 116.437 114.554 0.293 0.000 3.067 520 T HA 0.359 4.709 4.350 0.000 0.000 0.261 520 T C 1.205 175.915 174.700 0.017 0.000 1.110 520 T CA 0.546 62.705 62.100 0.097 0.000 1.113 520 T CB -0.242 68.722 68.868 0.160 0.000 0.917 520 T HN 0.852 nan 8.240 nan 0.000 0.499 521 A N 2.721 125.564 122.820 0.039 0.000 2.504 521 A HA 0.316 4.636 4.320 0.000 0.000 0.257 521 A C -1.839 175.735 177.584 -0.018 0.000 1.136 521 A CA -0.939 51.101 52.037 0.006 0.000 0.823 521 A CB -1.077 17.923 19.000 0.001 0.000 1.085 521 A HN 0.261 nan 8.150 nan 0.000 0.521 522 P HA -0.067 nan 4.420 nan 0.000 0.200 522 P C -0.350 176.929 177.300 -0.036 0.000 0.924 522 P CA 1.792 64.876 63.100 -0.028 0.000 1.021 522 P CB -0.739 30.946 31.700 -0.025 0.000 1.047 523 Q N 1.076 120.846 119.800 -0.050 0.000 3.001 523 Q HA -0.149 4.191 4.340 0.000 0.000 0.109 523 Q C -1.082 174.866 176.000 -0.088 0.000 1.575 523 Q CA -0.254 55.512 55.803 -0.061 0.000 0.345 523 Q CB -0.466 28.253 28.738 -0.031 0.000 0.591 523 Q HN 0.257 nan 8.270 nan 0.000 0.321 524 L N 2.469 123.580 121.223 -0.188 0.000 2.514 524 L HA 0.526 4.867 4.340 0.000 0.000 0.280 524 L C 0.597 177.435 176.870 -0.054 0.000 1.223 524 L CA 1.046 55.670 54.840 -0.359 0.000 0.864 524 L CB 0.491 42.062 42.059 -0.812 0.000 1.118 524 L HN 0.738 nan 8.230 nan 0.000 0.494 525 A N 4.672 127.605 122.820 0.188 0.000 2.594 525 A HA 0.713 5.033 4.320 0.000 0.000 0.296 525 A C -1.163 176.676 177.584 0.424 0.000 1.061 525 A CA -0.523 51.690 52.037 0.292 0.000 0.689 525 A CB 1.182 20.266 19.000 0.141 0.000 1.280 525 A HN 0.550 nan 8.150 nan 0.000 0.406 526 I N 1.688 122.435 120.570 0.295 0.000 2.433 526 I HA 0.474 4.644 4.170 0.000 0.000 0.292 526 I C -0.785 175.413 176.117 0.134 0.000 1.001 526 I CA -1.016 60.426 61.300 0.236 0.000 1.119 526 I CB 2.008 40.093 38.000 0.142 0.000 1.289 526 I HN 0.364 nan 8.210 nan 0.000 0.438 527 V N 4.936 124.891 119.914 0.067 0.000 2.398 527 V HA 0.539 4.659 4.120 0.000 0.000 0.286 527 V C 0.196 176.264 176.094 -0.042 0.000 1.026 527 V CA -0.340 61.937 62.300 -0.039 0.000 0.868 527 V CB 1.683 33.370 31.823 -0.225 0.000 0.982 527 V HN 0.892 nan 8.190 nan 0.000 0.443 528 T N 1.389 115.950 114.554 0.012 0.000 2.901 528 T HA 0.601 4.951 4.350 0.000 0.000 0.293 528 T C -0.399 174.317 174.700 0.026 0.000 1.084 528 T CA -0.929 61.167 62.100 -0.006 0.000 1.008 528 T CB 1.791 70.636 68.868 -0.039 0.000 1.170 528 T HN 0.737 nan 8.240 nan 0.000 0.509 529 Q N 1.085 120.881 119.800 -0.007 0.000 2.539 529 Q HA 0.039 4.379 4.340 0.000 0.000 0.268 529 Q C -0.627 175.407 176.000 0.057 0.000 1.109 529 Q CA -0.697 55.123 55.803 0.028 0.000 0.968 529 Q CB 0.748 29.451 28.738 -0.058 0.000 1.309 529 Q HN 0.788 nan 8.270 nan 0.000 0.497 530 W N 2.583 123.847 121.300 -0.060 0.000 2.316 530 W HA 0.395 5.055 4.660 0.000 0.000 0.308 530 W C -1.544 174.924 176.519 -0.086 0.000 1.106 530 W CA -1.330 55.982 57.345 -0.055 0.000 1.262 530 W CB 1.127 30.598 29.460 0.018 0.000 1.233 530 W HN 0.657 nan 8.180 nan 0.000 0.447 531 C N 5.578 124.328 119.300 -0.916 0.000 2.415 531 C HA 0.154 4.614 4.460 0.000 0.000 0.369 531 C C 0.456 175.119 174.990 -0.545 0.000 1.279 531 C CA -0.238 58.353 59.018 -0.712 0.000 1.886 531 C CB 0.364 27.431 27.740 -1.122 0.000 2.468 531 C HN 0.557 nan 8.230 nan 0.000 0.553 532 E N 1.435 121.767 120.200 0.221 0.000 2.200 532 E HA 0.601 4.951 4.350 0.000 0.000 0.283 532 E C 0.507 177.337 176.600 0.383 0.000 1.015 532 E CA 1.015 57.559 56.400 0.240 0.000 0.819 532 E CB 0.604 30.450 29.700 0.242 0.000 1.081 532 E HN 1.016 nan 8.360 nan 0.000 0.397 533 G N 2.218 111.243 108.800 0.377 0.000 2.247 533 G HA2 0.142 4.102 3.960 0.000 0.000 0.229 533 G HA3 0.142 4.102 3.960 0.000 0.000 0.229 533 G C -1.000 173.899 174.900 -0.002 0.000 1.345 533 G CA -0.234 45.009 45.100 0.239 0.000 1.100 533 G HN 0.623 nan 8.290 nan 0.000 0.473 534 S N -0.907 114.515 115.700 -0.464 0.000 2.618 534 S HA 0.798 5.269 4.470 0.000 0.000 0.277 534 S C 0.147 174.122 174.600 -1.041 0.000 1.138 534 S CA 0.083 57.851 58.200 -0.720 0.000 0.844 534 S CB 1.530 64.368 63.200 -0.602 0.000 1.127 534 S HN 1.885 nan 8.310 nan 0.000 0.474 535 S N 0.668 115.909 115.700 -0.766 0.000 2.593 535 S HA 0.291 4.761 4.470 0.000 0.000 0.269 535 S C 1.067 175.598 174.600 -0.115 0.000 1.334 535 S CA -0.605 57.277 58.200 -0.530 0.000 1.015 535 S CB 0.185 63.211 63.200 -0.289 0.000 0.912 535 S HN 0.621 nan 8.310 nan 0.000 0.541 536 L N 1.279 122.454 121.223 -0.081 0.000 2.127 536 L HA -0.025 4.315 4.340 0.000 0.000 0.211 536 L C 2.080 178.981 176.870 0.051 0.000 1.089 536 L CA 1.827 56.674 54.840 0.013 0.000 0.757 536 L CB -1.376 40.657 42.059 -0.044 0.000 0.899 536 L HN 0.900 nan 8.230 nan 0.000 0.434 537 Y N -0.812 119.451 120.300 -0.061 0.000 2.114 537 Y HA -0.320 4.230 4.550 0.000 0.000 0.284 537 Y C 2.857 178.717 175.900 -0.068 0.000 1.143 537 Y CA 2.291 60.374 58.100 -0.028 0.000 1.135 537 Y CB -0.597 37.903 38.460 0.067 0.000 0.980 537 Y HN 0.401 nan 8.280 nan 0.000 0.499 538 H N -0.656 118.434 119.070 0.034 0.000 2.319 538 H HA -0.208 4.348 4.556 0.000 0.000 0.299 538 H C 2.146 177.330 175.328 -0.239 0.000 1.092 538 H CA 2.337 58.316 56.048 -0.114 0.000 1.302 538 H CB -0.382 29.309 29.762 -0.117 0.000 1.373 538 H HN 0.506 nan 8.280 nan 0.000 0.497 539 H N -0.313 118.729 119.070 -0.046 0.000 2.321 539 H HA -0.120 4.436 4.556 0.000 0.000 0.300 539 H C 2.416 177.614 175.328 -0.218 0.000 1.087 539 H CA 1.293 57.294 56.048 -0.078 0.000 1.319 539 H CB 0.161 29.983 29.762 0.101 0.000 1.379 539 H HN 0.254 nan 8.280 nan 0.000 0.501 540 L N 0.067 121.171 121.223 -0.197 0.000 2.095 540 L HA -0.115 4.225 4.340 0.000 0.000 0.204 540 L C 1.978 178.561 176.870 -0.477 0.000 1.080 540 L CA 1.670 56.264 54.840 -0.410 0.000 0.759 540 L CB -0.738 40.913 42.059 -0.679 0.000 0.914 540 L HN 0.400 nan 8.230 nan 0.000 0.439 541 H N -2.752 116.129 119.070 -0.315 0.000 2.827 541 H HA 0.331 4.887 4.556 0.000 0.000 0.269 541 H C 1.933 177.039 175.328 -0.370 0.000 1.031 541 H CA 0.178 56.010 56.048 -0.359 0.000 1.202 541 H CB 1.126 30.597 29.762 -0.485 0.000 1.511 541 H HN 0.245 nan 8.280 nan 0.000 0.517 542 I N 0.763 121.102 120.570 -0.386 0.000 3.341 542 I HA -0.018 4.153 4.170 0.000 0.000 0.243 542 I C 2.047 177.953 176.117 -0.353 0.000 1.094 542 I CA 0.402 61.462 61.300 -0.400 0.000 1.507 542 I CB 0.237 37.840 38.000 -0.661 0.000 1.441 542 I HN -0.006 nan 8.210 nan 0.000 0.465 543 I N -1.166 119.139 120.570 -0.441 0.000 3.684 543 I HA 0.176 4.346 4.170 0.000 0.000 0.304 543 I C -0.291 175.712 176.117 -0.191 0.000 1.278 543 I CA 0.065 61.208 61.300 -0.262 0.000 1.272 543 I CB -0.555 37.315 38.000 -0.216 0.000 1.029 543 I HN 0.229 nan 8.210 nan 0.000 0.458 544 E N 2.499 122.579 120.200 -0.199 0.000 2.272 544 E HA -0.166 4.184 4.350 0.000 0.000 0.160 544 E C -0.454 176.045 176.600 -0.168 0.000 1.627 544 E CA 0.466 56.772 56.400 -0.157 0.000 0.641 544 E CB -1.066 28.565 29.700 -0.115 0.000 1.060 544 E HN 0.507 nan 8.360 nan 0.000 0.324 545 T N 2.345 116.772 114.554 -0.213 0.000 2.856 545 T HA 0.175 4.525 4.350 0.000 0.000 0.292 545 T C 0.480 174.906 174.700 -0.457 0.000 0.980 545 T CA -0.374 61.515 62.100 -0.353 0.000 1.091 545 T CB 0.876 69.463 68.868 -0.469 0.000 0.936 545 T HN 0.100 nan 8.240 nan 0.000 0.503 546 K N 3.723 123.893 120.400 -0.383 0.000 2.300 546 K HA 0.283 4.603 4.320 0.000 0.000 0.264 546 K C -0.552 175.886 176.600 -0.270 0.000 1.083 546 K CA -0.206 55.924 56.287 -0.260 0.000 0.958 546 K CB 0.432 32.848 32.500 -0.139 0.000 1.318 546 K HN 0.482 nan 8.250 nan 0.000 0.448 547 F N 1.276 121.186 119.950 -0.065 0.000 2.403 547 F HA 0.110 4.637 4.527 0.000 0.000 0.320 547 F C 1.312 177.078 175.800 -0.057 0.000 1.176 547 F CA -0.377 57.581 58.000 -0.071 0.000 1.206 547 F CB 0.668 39.611 39.000 -0.094 0.000 1.235 547 F HN 0.338 nan 8.300 nan 0.000 0.565 548 E N 0.528 120.832 120.200 0.172 0.000 2.318 548 E HA 0.087 4.437 4.350 0.000 0.000 0.265 548 E C 0.741 177.374 176.600 0.056 0.000 1.069 548 E CA -0.674 55.771 56.400 0.075 0.000 0.893 548 E CB 0.983 30.713 29.700 0.049 0.000 1.076 548 E HN 0.534 nan 8.360 nan 0.000 0.414 549 M N 1.664 121.279 119.600 0.025 0.000 2.149 549 M HA -0.128 4.353 4.480 0.000 0.000 0.261 549 M C 1.490 177.788 176.300 -0.002 0.000 1.064 549 M CA 1.598 56.903 55.300 0.007 0.000 1.102 549 M CB -0.205 32.395 32.600 0.001 0.000 1.369 549 M HN 0.628 nan 8.290 nan 0.000 0.408 550 I N -0.752 119.819 120.570 0.002 0.000 2.286 550 I HA -0.287 3.883 4.170 0.000 0.000 0.248 550 I C 2.237 178.340 176.117 -0.023 0.000 1.115 550 I CA 1.101 62.398 61.300 -0.006 0.000 1.392 550 I CB -0.500 37.500 38.000 -0.001 0.000 1.065 550 I HN 0.237 nan 8.210 nan 0.000 0.418 551 K N 1.493 121.881 120.400 -0.021 0.000 2.025 551 K HA -0.095 4.225 4.320 0.000 0.000 0.207 551 K C 1.954 178.457 176.600 -0.162 0.000 1.049 551 K CA 1.496 57.739 56.287 -0.073 0.000 0.933 551 K CB -0.445 32.050 32.500 -0.010 0.000 0.714 551 K HN 0.192 nan 8.250 nan 0.000 0.438 552 L N 0.201 121.350 121.223 -0.124 0.000 2.012 552 L HA -0.169 4.171 4.340 0.000 0.000 0.210 552 L C 2.379 179.185 176.870 -0.107 0.000 1.073 552 L CA 1.449 56.197 54.840 -0.152 0.000 0.748 552 L CB -0.454 41.564 42.059 -0.068 0.000 0.891 552 L HN 0.162 nan 8.230 nan 0.000 0.431 553 I N -0.015 120.521 120.570 -0.058 0.000 2.286 553 I HA -0.310 3.860 4.170 0.000 0.000 0.248 553 I C 2.218 178.321 176.117 -0.023 0.000 1.115 553 I CA 1.526 62.811 61.300 -0.026 0.000 1.392 553 I CB -0.356 37.638 38.000 -0.010 0.000 1.065 553 I HN 0.344 nan 8.210 nan 0.000 0.418 554 D N 1.376 121.748 120.400 -0.047 0.000 2.117 554 D HA -0.159 4.481 4.640 0.000 0.000 0.198 554 D C 2.137 178.404 176.300 -0.056 0.000 0.982 554 D CA 1.342 55.316 54.000 -0.043 0.000 0.828 554 D CB -0.049 40.718 40.800 -0.056 0.000 0.967 554 D HN 0.303 nan 8.370 nan 0.000 0.464 555 I N 0.318 120.817 120.570 -0.118 0.000 2.361 555 I HA -0.206 3.964 4.170 0.000 0.000 0.251 555 I C 2.404 178.502 176.117 -0.031 0.000 1.133 555 I CA 0.930 62.153 61.300 -0.129 0.000 1.413 555 I CB -0.318 37.524 38.000 -0.263 0.000 1.073 555 I HN 0.072 nan 8.210 nan 0.000 0.424 556 A N 0.730 123.550 122.820 0.001 0.000 1.897 556 A HA -0.196 4.124 4.320 0.000 0.000 0.215 556 A C 2.475 180.184 177.584 0.208 0.000 1.181 556 A CA 1.264 53.375 52.037 0.124 0.000 0.620 556 A CB -0.543 18.511 19.000 0.090 0.000 0.821 556 A HN 0.297 nan 8.150 nan 0.000 0.443 557 R N -0.358 120.206 120.500 0.107 0.000 2.081 557 R HA -0.162 4.178 4.340 0.000 0.000 0.235 557 R C 2.314 178.649 176.300 0.058 0.000 1.131 557 R CA 1.795 57.947 56.100 0.085 0.000 0.960 557 R CB -0.272 30.056 30.300 0.047 0.000 0.856 557 R HN 0.702 nan 8.270 nan 0.000 0.436 558 Q N -0.889 118.936 119.800 0.043 0.000 2.079 558 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 558 Q C 1.977 177.987 176.000 0.017 0.000 0.974 558 Q CA 1.977 57.797 55.803 0.029 0.000 0.840 558 Q CB 0.009 28.758 28.738 0.018 0.000 0.898 558 Q HN 0.365 nan 8.270 nan 0.000 0.430 559 T N 1.171 115.762 114.554 0.061 0.000 2.746 559 T HA -0.151 4.199 4.350 0.000 0.000 0.267 559 T C 1.970 176.625 174.700 -0.075 0.000 1.039 559 T CA 1.248 63.387 62.100 0.066 0.000 1.142 559 T CB -0.302 68.712 68.868 0.244 0.000 0.866 559 T HN 0.386 nan 8.240 nan 0.000 0.444 560 A N 1.150 123.946 122.820 -0.041 0.000 1.908 560 A HA -0.195 4.125 4.320 0.000 0.000 0.218 560 A C 2.286 179.684 177.584 -0.311 0.000 1.181 560 A CA 1.868 53.724 52.037 -0.301 0.000 0.627 560 A CB -0.787 18.159 19.000 -0.091 0.000 0.818 560 A HN 0.503 nan 8.150 nan 0.000 0.445 561 Q N -0.891 118.816 119.800 -0.155 0.000 2.084 561 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 561 Q C 2.136 177.947 176.000 -0.315 0.000 0.978 561 Q CA 1.587 57.307 55.803 -0.138 0.000 0.844 561 Q CB -0.471 28.267 28.738 0.001 0.000 0.898 561 Q HN 0.673 nan 8.270 nan 0.000 0.426 562 G N 0.072 108.684 108.800 -0.314 0.000 2.433 562 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 562 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 562 G C 1.281 175.928 174.900 -0.421 0.000 1.186 562 G CA 0.818 45.687 45.100 -0.385 0.000 0.779 562 G HN 0.196 nan 8.290 nan 0.000 0.543 563 M N 0.904 120.137 119.600 -0.612 0.000 2.159 563 M HA -0.032 4.448 4.480 0.000 0.000 0.263 563 M C 2.034 177.741 176.300 -0.988 0.000 1.063 563 M CA 1.270 55.977 55.300 -0.988 0.000 1.110 563 M CB -1.068 30.424 32.600 -1.846 0.000 1.374 563 M HN 0.263 nan 8.290 nan 0.000 0.411 564 D N -0.617 119.332 120.400 -0.753 0.000 2.149 564 D HA -0.230 4.410 4.640 0.000 0.000 0.198 564 D C 1.939 178.080 176.300 -0.266 0.000 0.990 564 D CA 1.230 54.995 54.000 -0.391 0.000 0.839 564 D CB -0.125 40.561 40.800 -0.190 0.000 0.948 564 D HN 0.396 nan 8.370 nan 0.000 0.460 565 Y N 0.649 120.707 120.300 -0.404 0.000 2.133 565 Y HA -0.052 4.499 4.550 0.000 0.000 0.287 565 Y C 2.069 177.834 175.900 -0.225 0.000 1.134 565 Y CA 1.428 59.341 58.100 -0.313 0.000 1.133 565 Y CB -0.424 37.723 38.460 -0.523 0.000 0.987 565 Y HN -0.020 nan 8.280 nan 0.000 0.502 566 L N -0.548 120.539 121.223 -0.226 0.000 2.043 566 L HA -0.328 4.012 4.340 0.000 0.000 0.212 566 L C 2.464 179.261 176.870 -0.121 0.000 1.075 566 L CA 2.017 56.744 54.840 -0.188 0.000 0.752 566 L CB -0.858 41.147 42.059 -0.091 0.000 0.891 566 L HN 0.423 nan 8.230 nan 0.000 0.432 567 H N -0.954 117.923 119.070 -0.323 0.000 2.389 567 H HA -0.108 4.448 4.556 0.000 0.000 0.299 567 H C 2.313 177.405 175.328 -0.394 0.000 1.081 567 H CA 0.630 56.386 56.048 -0.487 0.000 1.345 567 H CB 0.143 29.399 29.762 -0.842 0.000 1.393 567 H HN 0.409 nan 8.280 nan 0.000 0.520 568 A N 1.281 123.974 122.820 -0.212 0.000 1.972 568 A HA -0.130 4.190 4.320 0.000 0.000 0.219 568 A C 1.866 179.351 177.584 -0.166 0.000 1.169 568 A CA 1.171 53.102 52.037 -0.176 0.000 0.635 568 A CB -0.040 18.849 19.000 -0.185 0.000 0.810 568 A HN 0.156 nan 8.150 nan 0.000 0.446 569 K N 0.454 120.702 120.400 -0.253 0.000 2.504 569 K HA 0.163 4.484 4.320 0.000 0.000 0.199 569 K C 0.128 176.686 176.600 -0.068 0.000 1.028 569 K CA 0.506 56.671 56.287 -0.204 0.000 1.164 569 K CB -0.204 32.102 32.500 -0.322 0.000 0.877 569 K HN 0.387 nan 8.250 nan 0.000 0.508 570 S N 0.777 116.491 115.700 0.023 0.000 3.706 570 S HA -0.167 4.303 4.470 0.000 0.000 0.363 570 S C 0.022 174.693 174.600 0.119 0.000 0.999 570 S CA 0.476 58.766 58.200 0.150 0.000 1.143 570 S CB -1.496 61.753 63.200 0.081 0.000 0.902 570 S HN 0.354 nan 8.310 nan 0.000 0.476 571 I N 1.125 121.775 120.570 0.132 0.000 2.436 571 I HA 0.497 4.667 4.170 0.000 0.000 0.289 571 I C 0.082 176.333 176.117 0.225 0.000 1.010 571 I CA -0.692 60.664 61.300 0.094 0.000 1.098 571 I CB 1.643 39.641 38.000 -0.002 0.000 1.266 571 I HN 0.158 nan 8.210 nan 0.000 0.434 572 I N 5.247 125.916 120.570 0.166 0.000 2.354 572 I HA 0.197 4.367 4.170 0.000 0.000 0.292 572 I C 1.221 177.436 176.117 0.164 0.000 0.989 572 I CA -0.522 60.919 61.300 0.235 0.000 1.188 572 I CB 1.420 39.507 38.000 0.144 0.000 1.342 572 I HN 0.672 nan 8.210 nan 0.000 0.457 573 H N 6.976 126.142 119.070 0.161 0.000 2.276 573 H HA -0.025 4.532 4.556 0.000 0.000 0.301 573 H C 1.091 176.433 175.328 0.023 0.000 1.073 573 H CA 2.023 58.114 56.048 0.072 0.000 1.311 573 H CB 0.425 30.239 29.762 0.087 0.000 1.379 573 H HN 0.606 nan 8.280 nan 0.000 0.494 574 R N -1.072 119.606 120.500 0.296 0.000 3.653 574 R HA -0.185 4.155 4.340 0.000 0.000 0.485 574 R C -0.313 176.128 176.300 0.234 0.000 0.840 574 R CA 1.263 57.459 56.100 0.159 0.000 1.409 574 R CB -1.531 28.599 30.300 -0.283 0.000 2.089 574 R HN 0.371 nan 8.270 nan 0.000 0.482 575 D N 0.040 120.610 120.400 0.284 0.000 2.996 575 D HA 0.123 4.763 4.640 0.000 0.000 0.343 575 D C -0.967 175.238 176.300 -0.159 0.000 1.574 575 D CA -0.410 53.670 54.000 0.134 0.000 0.773 575 D CB 0.399 41.286 40.800 0.146 0.000 1.241 575 D HN 0.073 nan 8.370 nan 0.000 0.469 576 L N 2.273 123.299 121.223 -0.327 0.000 2.477 576 L HA 0.313 4.653 4.340 0.000 0.000 0.272 576 L C -0.223 176.402 176.870 -0.407 0.000 1.157 576 L CA 0.845 55.359 54.840 -0.543 0.000 0.889 576 L CB -0.251 41.648 42.059 -0.267 0.000 1.158 576 L HN 0.178 nan 8.230 nan 0.000 0.473 577 K N 1.149 121.209 120.400 -0.567 0.000 2.579 577 K HA 0.374 4.695 4.320 0.000 0.000 0.284 577 K C 0.567 176.833 176.600 -0.557 0.000 0.990 577 K CA -0.168 55.489 56.287 -1.048 0.000 0.880 577 K CB 0.859 32.166 32.500 -1.989 0.000 1.488 577 K HN 0.314 nan 8.250 nan 0.000 0.425 578 S N -0.179 115.331 115.700 -0.317 0.000 2.420 578 S HA -0.272 4.199 4.470 0.000 0.000 0.237 578 S C 1.349 175.904 174.600 -0.074 0.000 1.023 578 S CA 1.790 59.985 58.200 -0.008 0.000 0.991 578 S CB -0.705 62.680 63.200 0.307 0.000 0.792 578 S HN 0.745 nan 8.310 nan 0.000 0.488 579 N N 1.188 119.737 118.700 -0.251 0.000 2.512 579 N HA 0.030 4.771 4.740 0.000 0.000 0.183 579 N C 0.484 175.838 175.510 -0.260 0.000 1.073 579 N CA 0.524 53.414 53.050 -0.266 0.000 0.911 579 N CB -0.042 38.169 38.487 -0.460 0.000 0.964 579 N HN 0.347 nan 8.380 nan 0.000 0.447 580 N N 0.321 118.890 118.700 -0.217 0.000 2.204 580 N HA 0.132 4.872 4.740 0.000 0.000 0.219 580 N C -0.962 174.530 175.510 -0.030 0.000 1.151 580 N CA 0.073 53.096 53.050 -0.045 0.000 0.867 580 N CB 0.866 39.396 38.487 0.072 0.000 1.043 580 N HN 0.157 nan 8.380 nan 0.000 0.516 581 I N 1.252 121.748 120.570 -0.124 0.000 2.359 581 I HA 0.276 4.446 4.170 0.000 0.000 0.284 581 I C -0.416 175.641 176.117 -0.099 0.000 1.018 581 I CA -0.648 60.623 61.300 -0.048 0.000 1.173 581 I CB 0.037 38.008 38.000 -0.049 0.000 1.326 581 I HN -0.145 nan 8.210 nan 0.000 0.462 582 F N 6.582 126.433 119.950 -0.167 0.000 2.420 582 F HA 0.431 4.959 4.527 0.000 0.000 0.342 582 F C 0.103 175.883 175.800 -0.035 0.000 1.113 582 F CA -0.541 57.356 58.000 -0.171 0.000 1.059 582 F CB 1.260 40.149 39.000 -0.185 0.000 1.128 582 F HN 0.239 nan 8.300 nan 0.000 0.475 583 L N 6.817 127.914 121.223 -0.211 0.000 2.397 583 L HA 0.162 4.502 4.340 0.000 0.000 0.263 583 L C 0.277 177.260 176.870 0.190 0.000 1.136 583 L CA -0.294 54.530 54.840 -0.027 0.000 1.019 583 L CB -0.387 41.573 42.059 -0.164 0.000 1.352 583 L HN 0.596 nan 8.230 nan 0.000 0.420 584 H N 3.962 123.199 119.070 0.278 0.000 3.004 584 H HA -0.087 4.469 4.556 0.000 0.000 0.316 584 H C 0.465 175.880 175.328 0.146 0.000 1.014 584 H CA 0.174 56.385 56.048 0.273 0.000 1.454 584 H CB 0.637 30.499 29.762 0.166 0.000 1.472 584 H HN 0.578 nan 8.280 nan 0.000 0.571 585 E N 2.942 123.036 120.200 -0.177 0.000 2.660 585 E HA -0.258 4.092 4.350 0.000 0.000 0.260 585 E C -0.195 176.380 176.600 -0.042 0.000 1.122 585 E CA 1.136 57.423 56.400 -0.187 0.000 0.755 585 E CB -1.131 28.361 29.700 -0.346 0.000 1.345 585 E HN 0.892 nan 8.360 nan 0.000 0.421 586 D N -1.800 118.612 120.400 0.021 0.000 2.882 586 D HA -0.240 4.401 4.640 0.000 0.000 0.229 586 D C 0.017 176.309 176.300 -0.013 0.000 1.167 586 D CA 1.569 55.578 54.000 0.014 0.000 0.759 586 D CB -0.952 39.878 40.800 0.050 0.000 1.088 586 D HN 0.445 nan 8.370 nan 0.000 0.425 587 L N -1.098 120.117 121.223 -0.014 0.000 2.795 587 L HA 0.315 4.655 4.340 0.000 0.000 0.260 587 L C -1.389 175.494 176.870 0.023 0.000 0.935 587 L CA 0.044 54.874 54.840 -0.016 0.000 0.985 587 L CB 1.788 43.839 42.059 -0.015 0.000 1.433 587 L HN 0.053 nan 8.230 nan 0.000 0.447 588 T N 2.876 117.443 114.554 0.021 0.000 1.336 588 T HA -0.056 4.294 4.350 0.000 0.000 0.693 588 T C -0.363 174.393 174.700 0.094 0.000 0.963 588 T CA -0.003 62.133 62.100 0.060 0.000 3.663 588 T CB -0.856 68.074 68.868 0.102 0.000 2.108 588 T HN 0.543 nan 8.240 nan 0.000 0.429 589 V N 4.780 124.727 119.914 0.056 0.000 2.715 589 V HA 0.440 4.560 4.120 0.000 0.000 0.299 589 V C 0.540 176.695 176.094 0.103 0.000 1.054 589 V CA 0.092 62.432 62.300 0.068 0.000 1.077 589 V CB 1.106 32.946 31.823 0.028 0.000 0.972 589 V HN 0.623 nan 8.190 nan 0.000 0.484 590 K N 5.247 125.736 120.400 0.148 0.000 2.604 590 K HA 0.533 4.853 4.320 0.000 0.000 0.247 590 K C -0.907 175.818 176.600 0.208 0.000 0.956 590 K CA -0.296 56.082 56.287 0.152 0.000 0.896 590 K CB 2.094 34.684 32.500 0.150 0.000 1.131 590 K HN 0.487 nan 8.250 nan 0.000 0.440 591 I N 1.294 121.957 120.570 0.155 0.000 2.472 591 I HA 0.525 4.696 4.170 0.000 0.000 0.290 591 I C 0.901 177.168 176.117 0.250 0.000 1.016 591 I CA -0.070 61.350 61.300 0.199 0.000 1.348 591 I CB 1.597 39.668 38.000 0.118 0.000 1.417 591 I HN 0.713 nan 8.210 nan 0.000 0.521 592 G N 3.748 112.780 108.800 0.387 0.000 2.490 592 G HA2 0.170 4.130 3.960 0.000 0.000 0.308 592 G HA3 0.170 4.130 3.960 0.000 0.000 0.308 592 G C -2.045 173.029 174.900 0.290 0.000 1.286 592 G CA -0.374 44.840 45.100 0.191 0.000 0.825 592 G HN 0.432 nan 8.290 nan 0.000 0.479 593 D N 0.233 120.635 120.400 0.002 0.000 2.432 593 D HA 0.405 5.045 4.640 0.000 0.000 0.265 593 D C -0.139 176.163 176.300 0.004 0.000 1.160 593 D CA -0.529 53.529 54.000 0.096 0.000 0.911 593 D CB 0.519 41.302 40.800 -0.029 0.000 1.052 593 D HN 0.098 nan 8.370 nan 0.000 0.508 594 F N 0.676 120.637 119.950 0.019 0.000 2.725 594 F HA 0.251 4.779 4.527 0.000 0.000 0.303 594 F C 1.775 177.579 175.800 0.007 0.000 1.167 594 F CA -0.366 57.641 58.000 0.011 0.000 1.403 594 F CB 0.069 39.087 39.000 0.030 0.000 1.077 594 F HN 0.180 nan 8.300 nan 0.000 0.537 595 G N -0.005 108.883 108.800 0.147 0.000 2.444 595 G HA2 0.469 4.430 3.960 0.000 0.000 0.268 595 G HA3 0.469 4.430 3.960 0.000 0.000 0.268 595 G C 0.409 175.358 174.900 0.080 0.000 1.203 595 G CA -0.316 44.840 45.100 0.094 0.000 0.835 595 G HN 0.339 nan 8.290 nan 0.000 0.543 596 L N 1.169 122.448 121.223 0.092 0.000 2.993 596 L HA 0.195 4.535 4.340 0.000 0.000 0.264 596 L C 2.574 179.549 176.870 0.176 0.000 1.154 596 L CA 0.492 55.401 54.840 0.114 0.000 0.972 596 L CB 0.308 42.420 42.059 0.087 0.000 1.373 596 L HN 0.615 nan 8.230 nan 0.000 0.564 597 A N 0.621 123.532 122.820 0.152 0.000 1.872 597 A HA -0.033 4.288 4.320 0.000 0.000 0.214 597 A C 1.639 179.378 177.584 0.259 0.000 1.187 597 A CA 1.815 53.972 52.037 0.199 0.000 0.614 597 A CB -0.686 18.392 19.000 0.130 0.000 0.826 597 A HN 0.408 nan 8.150 nan 0.000 0.442 598 T N -2.946 111.671 114.554 0.103 0.000 2.801 598 T HA 0.506 4.856 4.350 0.000 0.000 0.324 598 T C 0.327 174.867 174.700 -0.266 0.000 1.088 598 T CA -0.020 62.047 62.100 -0.056 0.000 0.975 598 T CB 0.396 69.238 68.868 -0.044 0.000 1.316 598 T HN 0.271 nan 8.240 nan 0.000 0.533 613 S N -0.167 115.590 115.700 0.095 0.000 2.612 613 S HA 0.707 5.178 4.470 0.000 0.000 0.253 613 S C 0.898 175.553 174.600 0.093 0.000 1.346 613 S CA 0.625 58.882 58.200 0.094 0.000 0.976 613 S CB 0.044 63.305 63.200 0.101 0.000 0.949 613 S HN 2.579 nan 8.310 nan 0.000 0.584 614 G N -0.114 108.750 108.800 0.107 0.000 2.387 614 G HA2 0.499 4.459 3.960 0.000 0.000 0.309 614 G HA3 0.499 4.459 3.960 0.000 0.000 0.309 614 G C -0.580 174.421 174.900 0.168 0.000 1.641 614 G CA 0.161 45.337 45.100 0.126 0.000 0.904 614 G HN 1.390 nan 8.290 nan 0.000 0.661 615 S N 2.143 117.970 115.700 0.212 0.000 3.729 615 S HA 0.273 4.743 4.470 0.000 0.000 0.235 615 S C 1.323 176.155 174.600 0.387 0.000 1.367 615 S CA -0.549 57.860 58.200 0.348 0.000 0.907 615 S CB 0.787 64.184 63.200 0.328 0.000 1.471 615 S HN 0.455 nan 8.310 nan 0.000 0.476 616 I N 2.240 122.970 120.570 0.266 0.000 2.361 616 I HA -0.129 4.041 4.170 0.000 0.000 0.251 616 I C 2.052 178.275 176.117 0.177 0.000 1.133 616 I CA 1.128 62.543 61.300 0.191 0.000 1.413 616 I CB -0.354 37.724 38.000 0.130 0.000 1.073 616 I HN 0.627 nan 8.210 nan 0.000 0.424 617 L N -1.495 119.782 121.223 0.090 0.000 2.191 617 L HA -0.194 4.146 4.340 0.000 0.000 0.212 617 L C 1.676 178.374 176.870 -0.286 0.000 1.103 617 L CA 0.944 55.641 54.840 -0.238 0.000 0.769 617 L CB -0.601 40.969 42.059 -0.815 0.000 0.908 617 L HN 0.435 nan 8.230 nan 0.000 0.438 618 W N -0.704 120.701 121.300 0.176 0.000 3.220 618 W HA 0.265 4.925 4.660 0.000 0.000 0.328 618 W C 0.492 177.199 176.519 0.315 0.000 1.205 618 W CA -0.451 57.026 57.345 0.220 0.000 1.773 618 W CB 0.079 29.632 29.460 0.154 0.000 1.086 618 W HN 0.087 nan 8.180 nan 0.000 0.622 619 M N 0.849 120.676 119.600 0.377 0.000 2.146 619 M HA 0.360 4.840 4.480 0.000 0.000 0.357 619 M C 0.702 176.934 176.300 -0.114 0.000 1.261 619 M CA -0.159 55.255 55.300 0.190 0.000 1.106 619 M CB 1.128 33.794 32.600 0.111 0.000 1.612 619 M HN -0.241 nan 8.290 nan 0.000 0.470 620 A N 5.383 128.001 122.820 -0.337 0.000 2.425 620 A HA 0.259 4.579 4.320 0.000 0.000 0.242 620 A C -1.811 175.441 177.584 -0.553 0.000 1.077 620 A CA -1.150 50.312 52.037 -0.958 0.000 0.781 620 A CB -0.352 18.327 19.000 -0.535 0.000 1.020 620 A HN 0.622 nan 8.150 nan 0.000 0.494 621 P HA -0.234 nan 4.420 nan 0.000 0.215 621 P C 1.389 178.538 177.300 -0.252 0.000 1.157 621 P CA 1.783 64.689 63.100 -0.324 0.000 0.874 621 P CB 0.057 31.591 31.700 -0.276 0.000 0.790 622 E N -0.231 119.826 120.200 -0.238 0.000 2.265 622 E HA -0.108 4.243 4.350 0.000 0.000 0.196 622 E C 1.626 178.097 176.600 -0.215 0.000 0.996 622 E CA 1.361 57.645 56.400 -0.193 0.000 0.832 622 E CB -1.106 28.496 29.700 -0.164 0.000 0.756 622 E HN 0.136 nan 8.360 nan 0.000 0.491 623 V N 1.334 121.093 119.914 -0.257 0.000 2.599 623 V HA -0.079 4.041 4.120 0.000 0.000 0.245 623 V C 2.570 178.549 176.094 -0.191 0.000 1.046 623 V CA 0.817 62.937 62.300 -0.298 0.000 1.065 623 V CB -0.370 31.236 31.823 -0.362 0.000 0.703 623 V HN 0.149 nan 8.190 nan 0.000 0.464 624 I N -0.525 119.948 120.570 -0.162 0.000 2.361 624 I HA -0.182 3.988 4.170 0.000 0.000 0.251 624 I C 2.458 178.517 176.117 -0.098 0.000 1.133 624 I CA 1.315 62.551 61.300 -0.106 0.000 1.413 624 I CB -0.085 37.845 38.000 -0.117 0.000 1.073 624 I HN 0.295 nan 8.210 nan 0.000 0.424 625 R N -0.076 120.348 120.500 -0.127 0.000 0.619 625 R HA 0.253 4.593 4.340 0.000 0.000 0.051 625 R C -0.174 176.074 176.300 -0.086 0.000 0.553 625 R CA 0.275 56.313 56.100 -0.105 0.000 2.162 625 R CB 0.064 30.289 30.300 -0.125 0.000 0.537 625 R HN -0.041 nan 8.270 nan 0.000 0.796 626 M N 0.800 120.347 119.600 -0.087 0.000 2.574 626 M HA 0.090 4.570 4.480 0.000 0.000 0.158 626 M C -1.431 174.828 176.300 -0.067 0.000 0.927 626 M CA 0.194 55.450 55.300 -0.073 0.000 0.786 626 M CB 1.291 33.866 32.600 -0.043 0.000 2.912 626 M HN 0.352 nan 8.290 nan 0.000 0.371 627 Q N 1.057 120.808 119.800 -0.082 0.000 2.185 627 Q HA 0.464 4.805 4.340 0.000 0.000 0.225 627 Q C -0.496 175.475 176.000 -0.049 0.000 0.983 627 Q CA -0.642 55.121 55.803 -0.068 0.000 0.950 627 Q CB 1.022 29.711 28.738 -0.082 0.000 1.176 627 Q HN 0.683 nan 8.270 nan 0.000 0.510 628 D N 2.349 122.726 120.400 -0.039 0.000 2.554 628 D HA -0.110 4.530 4.640 0.000 0.000 0.251 628 D C 0.127 176.416 176.300 -0.018 0.000 1.213 628 D CA 0.604 54.588 54.000 -0.026 0.000 0.900 628 D CB 0.206 40.991 40.800 -0.025 0.000 1.135 628 D HN 0.708 nan 8.370 nan 0.000 0.522 629 K N 1.537 121.933 120.400 -0.007 0.000 10.999 629 K HA -0.390 3.930 4.320 0.000 0.000 0.527 629 K C 0.367 176.988 176.600 0.035 0.000 0.419 629 K CA 2.328 58.621 56.287 0.011 0.000 1.889 629 K CB -1.069 31.435 32.500 0.007 0.000 0.812 629 K HN 0.575 nan 8.250 nan 0.000 1.235 630 N N 1.389 120.110 118.700 0.034 0.000 2.609 630 N HA 0.210 4.951 4.740 0.000 0.000 0.234 630 N C -2.285 173.239 175.510 0.024 0.000 1.001 630 N CA -1.694 51.407 53.050 0.086 0.000 0.926 630 N CB 1.412 39.945 38.487 0.076 0.000 1.130 630 N HN -0.006 nan 8.380 nan 0.000 0.510 631 P HA 0.025 nan 4.420 nan 0.000 0.231 631 P C -0.627 176.533 177.300 -0.232 0.000 1.168 631 P CA 0.549 63.527 63.100 -0.203 0.000 0.779 631 P CB 0.083 31.581 31.700 -0.338 0.000 0.844 632 Y N 0.755 121.043 120.300 -0.020 0.000 2.397 632 Y HA 0.324 4.874 4.550 0.000 0.000 0.335 632 Y C 1.449 177.323 175.900 -0.044 0.000 1.213 632 Y CA 0.499 58.597 58.100 -0.004 0.000 1.391 632 Y CB 0.383 38.852 38.460 0.015 0.000 1.293 632 Y HN -0.050 nan 8.280 nan 0.000 0.557 633 S N 0.526 116.306 115.700 0.133 0.000 2.636 633 S HA 0.332 4.802 4.470 0.000 0.000 0.266 633 S C 0.005 174.653 174.600 0.081 0.000 1.147 633 S CA -1.087 57.095 58.200 -0.031 0.000 0.815 633 S CB 0.025 63.184 63.200 -0.068 0.000 1.119 633 S HN 0.554 nan 8.310 nan 0.000 0.470 634 F N 0.975 120.871 119.950 -0.091 0.000 2.161 634 F HA -0.184 4.343 4.527 0.000 0.000 0.300 634 F C 2.690 178.558 175.800 0.113 0.000 1.089 634 F CA 1.276 59.170 58.000 -0.176 0.000 1.282 634 F CB -0.216 38.649 39.000 -0.226 0.000 1.010 634 F HN 0.528 nan 8.300 nan 0.000 0.485 635 Q N 0.307 120.257 119.800 0.250 0.000 2.119 635 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 635 Q C 2.401 178.539 176.000 0.230 0.000 0.972 635 Q CA 1.708 57.627 55.803 0.193 0.000 0.847 635 Q CB -0.557 28.246 28.738 0.108 0.000 0.903 635 Q HN 0.386 nan 8.270 nan 0.000 0.433 636 S N 0.245 116.074 115.700 0.215 0.000 2.382 636 S HA -0.187 4.283 4.470 0.000 0.000 0.228 636 S C 1.326 176.149 174.600 0.370 0.000 1.027 636 S CA 1.447 59.785 58.200 0.230 0.000 0.991 636 S CB -0.241 63.058 63.200 0.165 0.000 0.823 636 S HN 0.217 nan 8.310 nan 0.000 0.469 637 D N 1.239 121.908 120.400 0.448 0.000 2.149 637 D HA 0.033 4.673 4.640 0.000 0.000 0.201 637 D C 2.089 178.730 176.300 0.567 0.000 0.972 637 D CA 0.876 55.202 54.000 0.544 0.000 0.835 637 D CB -0.497 40.741 40.800 0.731 0.000 0.966 637 D HN 0.329 nan 8.370 nan 0.000 0.476 638 V N 0.568 120.751 119.914 0.449 0.000 2.407 638 V HA -0.272 3.848 4.120 0.000 0.000 0.248 638 V C 2.114 178.384 176.094 0.294 0.000 1.055 638 V CA 1.389 63.794 62.300 0.176 0.000 1.049 638 V CB -0.626 31.155 31.823 -0.071 0.000 0.662 638 V HN 0.231 nan 8.190 nan 0.000 0.455 639 Y N 1.285 121.708 120.300 0.206 0.000 2.114 639 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 639 Y C 2.433 178.472 175.900 0.232 0.000 1.143 639 Y CA 1.743 59.946 58.100 0.172 0.000 1.135 639 Y CB -0.551 37.984 38.460 0.126 0.000 0.980 639 Y HN 0.152 nan 8.280 nan 0.000 0.499 640 A N 0.083 123.187 122.820 0.474 0.000 1.892 640 A HA -0.286 4.034 4.320 0.000 0.000 0.218 640 A C 2.186 179.993 177.584 0.372 0.000 1.188 640 A CA 1.812 54.127 52.037 0.464 0.000 0.631 640 A CB -1.686 17.579 19.000 0.443 0.000 0.822 640 A HN 0.669 nan 8.150 nan 0.000 0.447 641 F N 1.313 121.414 119.950 0.251 0.000 2.202 641 F HA -0.094 4.433 4.527 0.000 0.000 0.301 641 F C 2.221 178.092 175.800 0.118 0.000 1.082 641 F CA 1.386 59.523 58.000 0.228 0.000 1.313 641 F CB -0.613 38.618 39.000 0.386 0.000 1.024 641 F HN 0.191 nan 8.300 nan 0.000 0.495 642 G N 0.706 109.512 108.800 0.010 0.000 2.402 642 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 642 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 642 G C 1.606 176.376 174.900 -0.217 0.000 1.162 642 G CA 0.929 45.923 45.100 -0.177 0.000 0.777 642 G HN 0.351 nan 8.290 nan 0.000 0.539 643 I N 0.977 121.431 120.570 -0.194 0.000 2.493 643 I HA -0.052 4.118 4.170 0.000 0.000 0.254 643 I C 2.803 178.962 176.117 0.071 0.000 1.160 643 I CA 0.527 61.737 61.300 -0.151 0.000 1.445 643 I CB -0.790 37.048 38.000 -0.270 0.000 1.086 643 I HN 0.027 nan 8.210 nan 0.000 0.433 644 V N 0.881 120.860 119.914 0.110 0.000 2.379 644 V HA -0.211 3.909 4.120 0.000 0.000 0.245 644 V C 2.571 178.618 176.094 -0.079 0.000 1.044 644 V CA 1.230 63.588 62.300 0.098 0.000 1.036 644 V CB -0.396 31.422 31.823 -0.009 0.000 0.664 644 V HN 0.299 nan 8.190 nan 0.000 0.453 645 L N -1.155 119.903 121.223 -0.276 0.000 2.079 645 L HA -0.244 4.096 4.340 0.000 0.000 0.210 645 L C 2.472 179.291 176.870 -0.084 0.000 1.081 645 L CA 2.033 56.730 54.840 -0.238 0.000 0.752 645 L CB -0.680 41.207 42.059 -0.286 0.000 0.896 645 L HN 0.426 nan 8.230 nan 0.000 0.433 646 Y N 1.175 121.380 120.300 -0.158 0.000 2.165 646 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 646 Y C 2.464 178.321 175.900 -0.071 0.000 1.155 646 Y CA 1.885 59.908 58.100 -0.127 0.000 1.164 646 Y CB -0.103 38.248 38.460 -0.180 0.000 0.978 646 Y HN 0.221 nan 8.280 nan 0.000 0.513 647 E N 0.037 120.269 120.200 0.054 0.000 2.051 647 E HA -0.204 4.146 4.350 0.000 0.000 0.192 647 E C 2.218 178.810 176.600 -0.013 0.000 0.991 647 E CA 1.540 57.989 56.400 0.082 0.000 0.799 647 E CB -0.360 29.517 29.700 0.295 0.000 0.748 647 E HN 0.483 nan 8.360 nan 0.000 0.449 648 L N -0.035 121.165 121.223 -0.039 0.000 2.083 648 L HA -0.183 4.157 4.340 0.000 0.000 0.209 648 L C 2.366 179.188 176.870 -0.080 0.000 1.083 648 L CA 0.790 55.594 54.840 -0.060 0.000 0.752 648 L CB -0.176 41.827 42.059 -0.093 0.000 0.899 648 L HN 0.182 nan 8.230 nan 0.000 0.433 649 M N -1.077 118.444 119.600 -0.131 0.000 2.388 649 M HA -0.059 4.421 4.480 0.000 0.000 0.265 649 M C 2.143 178.324 176.300 -0.198 0.000 1.088 649 M CA 1.572 56.785 55.300 -0.145 0.000 1.134 649 M CB -0.489 32.025 32.600 -0.143 0.000 1.384 649 M HN 0.361 nan 8.290 nan 0.000 0.447 650 T N -5.163 109.205 114.554 -0.310 0.000 2.969 650 T HA 0.405 4.756 4.350 0.000 0.000 0.250 650 T C 1.537 176.130 174.700 -0.179 0.000 1.021 650 T CA 0.509 62.411 62.100 -0.329 0.000 1.003 650 T CB -0.029 68.442 68.868 -0.663 0.000 1.040 650 T HN 0.440 nan 8.240 nan 0.000 0.492 651 G N 1.382 110.119 108.800 -0.105 0.000 2.153 651 G HA2 -0.216 3.744 3.960 0.000 0.000 0.252 651 G HA3 -0.216 3.744 3.960 0.000 0.000 0.252 651 G C -0.264 174.701 174.900 0.109 0.000 0.994 651 G CA 0.463 45.566 45.100 0.006 0.000 0.698 651 G HN 0.759 nan 8.290 nan 0.000 0.521 652 Q N -1.397 118.424 119.800 0.036 0.000 2.544 652 Q HA 0.753 5.093 4.340 0.000 0.000 0.291 652 Q C -0.169 175.753 176.000 -0.130 0.000 1.068 652 Q CA -1.075 54.697 55.803 -0.051 0.000 0.785 652 Q CB 1.826 30.517 28.738 -0.078 0.000 1.481 652 Q HN 0.214 nan 8.270 nan 0.000 0.430 653 L N 1.602 122.633 121.223 -0.320 0.000 2.379 653 L HA 0.490 4.830 4.340 0.000 0.000 0.269 653 L C -2.186 174.575 176.870 -0.181 0.000 1.084 653 L CA -1.948 52.723 54.840 -0.282 0.000 0.802 653 L CB 0.774 42.629 42.059 -0.340 0.000 1.175 653 L HN 0.310 nan 8.230 nan 0.000 0.448 654 P HA 0.028 nan 4.420 nan 0.000 0.270 654 P C -1.103 175.781 177.300 -0.693 0.000 1.223 654 P CA -0.025 62.559 63.100 -0.861 0.000 0.785 654 P CB 0.121 30.884 31.700 -1.563 0.000 0.923 655 Y N -0.841 119.389 120.300 -0.118 0.000 3.396 655 Y HA -0.244 4.306 4.550 0.000 0.000 0.214 655 Y C 1.540 177.415 175.900 -0.042 0.000 1.203 655 Y CA 0.688 58.745 58.100 -0.071 0.000 1.401 655 Y CB -3.285 35.127 38.460 -0.079 0.000 1.409 655 Y HN 0.391 nan 8.280 nan 0.000 0.594 656 S N -0.290 115.433 115.700 0.038 0.000 2.474 656 S HA -0.154 4.317 4.470 0.000 0.000 0.235 656 S C 1.403 176.027 174.600 0.040 0.000 0.997 656 S CA 0.888 59.099 58.200 0.019 0.000 0.949 656 S CB -0.207 62.986 63.200 -0.012 0.000 0.766 656 S HN 0.705 nan 8.310 nan 0.000 0.517 657 N N 1.193 119.929 118.700 0.060 0.000 2.276 657 N HA 0.202 4.942 4.740 0.000 0.000 0.212 657 N C -0.259 175.281 175.510 0.051 0.000 1.127 657 N CA -0.228 52.852 53.050 0.048 0.000 0.834 657 N CB -0.155 38.359 38.487 0.045 0.000 1.014 657 N HN 0.477 nan 8.380 nan 0.000 0.491 658 I N 1.519 122.129 120.570 0.066 0.000 2.439 658 I HA 0.167 4.337 4.170 0.000 0.000 0.285 658 I C -0.418 175.730 176.117 0.051 0.000 1.021 658 I CA -0.893 60.439 61.300 0.053 0.000 1.091 658 I CB 1.640 39.670 38.000 0.050 0.000 1.242 658 I HN -0.025 nan 8.210 nan 0.000 0.439 659 N N 4.126 122.848 118.700 0.038 0.000 2.451 659 N HA 0.089 4.829 4.740 0.000 0.000 0.264 659 N C -0.392 175.138 175.510 0.034 0.000 1.167 659 N CA -0.322 52.750 53.050 0.037 0.000 0.898 659 N CB 0.131 38.636 38.487 0.031 0.000 1.176 659 N HN 0.407 nan 8.380 nan 0.000 0.507 660 N N 0.765 119.485 118.700 0.034 0.000 2.549 660 N HA 0.220 4.960 4.740 0.000 0.000 0.281 660 N C 0.166 175.696 175.510 0.033 0.000 1.084 660 N CA -0.312 52.755 53.050 0.030 0.000 0.862 660 N CB 1.307 39.807 38.487 0.023 0.000 1.333 660 N HN 0.117 nan 8.380 nan 0.000 0.523 661 R N 1.730 122.253 120.500 0.039 0.000 2.096 661 R HA -0.119 4.221 4.340 0.000 0.000 0.240 661 R C 0.526 176.849 176.300 0.039 0.000 1.139 661 R CA 1.817 57.944 56.100 0.045 0.000 0.952 661 R CB 0.178 30.509 30.300 0.053 0.000 0.854 661 R HN 0.606 nan 8.270 nan 0.000 0.436 662 D N -0.066 120.356 120.400 0.036 0.000 2.149 662 D HA -0.186 4.454 4.640 0.000 0.000 0.198 662 D C 1.973 178.311 176.300 0.063 0.000 0.990 662 D CA 0.996 55.019 54.000 0.038 0.000 0.839 662 D CB -0.052 40.757 40.800 0.015 0.000 0.948 662 D HN 0.270 nan 8.370 nan 0.000 0.460 663 Q N 0.509 120.340 119.800 0.052 0.000 2.046 663 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 663 Q C 2.664 178.701 176.000 0.061 0.000 0.975 663 Q CA 0.452 56.307 55.803 0.087 0.000 0.836 663 Q CB -0.259 28.511 28.738 0.054 0.000 0.896 663 Q HN 0.432 nan 8.270 nan 0.000 0.428 664 I N 0.551 121.113 120.570 -0.014 0.000 2.163 664 I HA -0.305 3.865 4.170 0.000 0.000 0.243 664 I C 2.332 178.386 176.117 -0.105 0.000 1.085 664 I CA 1.038 62.262 61.300 -0.127 0.000 1.347 664 I CB -0.451 37.483 38.000 -0.109 0.000 1.044 664 I HN 0.133 nan 8.210 nan 0.000 0.408 665 I N 0.362 120.921 120.570 -0.017 0.000 2.091 665 I HA -0.367 3.803 4.170 0.000 0.000 0.239 665 I C 2.615 178.722 176.117 -0.016 0.000 1.061 665 I CA 1.843 63.139 61.300 -0.007 0.000 1.317 665 I CB -0.572 37.450 38.000 0.037 0.000 1.031 665 I HN 0.165 nan 8.210 nan 0.000 0.401 666 F N 1.616 121.507 119.950 -0.098 0.000 2.043 666 F HA -0.295 4.232 4.527 0.000 0.000 0.297 666 F C 2.591 178.282 175.800 -0.182 0.000 1.121 666 F CA 1.906 59.836 58.000 -0.117 0.000 1.199 666 F CB -0.432 38.525 39.000 -0.072 0.000 0.968 666 F HN -0.083 nan 8.300 nan 0.000 0.478 667 M N -0.407 119.029 119.600 -0.274 0.000 2.080 667 M HA -0.239 4.242 4.480 0.000 0.000 0.260 667 M C 2.077 178.120 176.300 -0.428 0.000 1.068 667 M CA 1.872 56.941 55.300 -0.384 0.000 1.109 667 M CB -0.764 31.792 32.600 -0.074 0.000 1.342 667 M HN 0.105 nan 8.290 nan 0.000 0.405 668 V N 0.166 119.881 119.914 -0.332 0.000 2.407 668 V HA -0.195 3.925 4.120 0.000 0.000 0.248 668 V C 2.527 178.438 176.094 -0.305 0.000 1.055 668 V CA 2.135 64.263 62.300 -0.286 0.000 1.049 668 V CB -1.480 30.205 31.823 -0.230 0.000 0.662 668 V HN 0.660 nan 8.190 nan 0.000 0.455 669 G N -0.325 108.267 108.800 -0.346 0.000 2.422 669 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 669 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 669 G C 1.578 176.217 174.900 -0.436 0.000 1.140 669 G CA 0.200 45.098 45.100 -0.337 0.000 0.775 669 G HN 0.350 nan 8.290 nan 0.000 0.545 670 R N -0.084 119.998 120.500 -0.696 0.000 2.317 670 R HA 0.195 4.536 4.340 0.000 0.000 0.208 670 R C 1.834 177.756 176.300 -0.630 0.000 0.914 670 R CA 0.468 56.059 56.100 -0.849 0.000 1.060 670 R CB -0.159 29.142 30.300 -1.664 0.000 1.015 670 R HN 0.423 nan 8.270 nan 0.000 0.498 671 G N 0.359 108.914 108.800 -0.408 0.000 2.199 671 G HA2 -0.350 3.610 3.960 0.000 0.000 0.254 671 G HA3 -0.350 3.610 3.960 0.000 0.000 0.254 671 G C 0.947 175.850 174.900 0.005 0.000 0.982 671 G CA 0.370 45.375 45.100 -0.159 0.000 0.632 671 G HN 0.471 nan 8.290 nan 0.000 0.529 672 Y N -0.386 119.810 120.300 -0.173 0.000 2.224 672 Y HA 0.205 4.756 4.550 0.000 0.000 0.289 672 Y C 1.860 177.689 175.900 -0.119 0.000 1.146 672 Y CA 0.593 58.611 58.100 -0.136 0.000 1.182 672 Y CB 0.141 38.508 38.460 -0.155 0.000 0.983 672 Y HN 0.260 nan 8.280 nan 0.000 0.524 673 L N 0.545 121.761 121.223 -0.011 0.000 2.334 673 L HA 0.447 4.787 4.340 0.000 0.000 0.273 673 L C -0.406 176.428 176.870 -0.059 0.000 1.013 673 L CA -0.422 54.363 54.840 -0.093 0.000 0.816 673 L CB 1.861 43.746 42.059 -0.290 0.000 1.278 673 L HN 0.016 nan 8.230 nan 0.000 0.431 674 S N 2.895 118.618 115.700 0.037 0.000 2.565 674 S HA 0.608 5.078 4.470 0.000 0.000 0.269 674 S C -2.964 171.747 174.600 0.184 0.000 1.153 674 S CA -1.143 57.133 58.200 0.127 0.000 0.835 674 S CB 1.667 64.908 63.200 0.070 0.000 1.122 674 S HN 0.355 nan 8.310 nan 0.000 0.462 675 P HA 0.194 nan 4.420 nan 0.000 0.265 675 P C -0.995 176.228 177.300 -0.129 0.000 1.187 675 P CA 0.227 63.134 63.100 -0.321 0.000 0.766 675 P CB 0.192 31.461 31.700 -0.718 0.000 0.820 676 D N 2.668 123.035 120.400 -0.054 0.000 2.453 676 D HA 0.057 4.697 4.640 0.000 0.000 0.223 676 D C 1.001 177.434 176.300 0.222 0.000 1.183 676 D CA 0.060 54.119 54.000 0.099 0.000 0.933 676 D CB -0.168 40.700 40.800 0.113 0.000 1.038 676 D HN 0.241 nan 8.370 nan 0.000 0.513 677 L N 2.182 123.499 121.223 0.156 0.000 2.450 677 L HA -0.118 4.222 4.340 0.000 0.000 0.224 677 L C 2.002 178.924 176.870 0.087 0.000 1.149 677 L CA 0.768 55.702 54.840 0.157 0.000 0.816 677 L CB -0.496 41.617 42.059 0.089 0.000 0.932 677 L HN 0.359 nan 8.230 nan 0.000 0.449 678 S N -1.066 114.676 115.700 0.069 0.000 2.786 678 S HA -0.017 4.453 4.470 0.000 0.000 0.223 678 S C 1.271 175.882 174.600 0.017 0.000 0.956 678 S CA 0.120 58.340 58.200 0.034 0.000 0.961 678 S CB -0.185 63.033 63.200 0.030 0.000 0.784 678 S HN 0.435 nan 8.310 nan 0.000 0.519 679 K N 1.184 121.592 120.400 0.013 0.000 2.374 679 K HA 0.216 4.536 4.320 0.000 0.000 0.202 679 K C 0.301 176.836 176.600 -0.109 0.000 1.040 679 K CA 0.018 56.280 56.287 -0.042 0.000 1.085 679 K CB 0.926 33.401 32.500 -0.041 0.000 0.873 679 K HN 0.499 nan 8.250 nan 0.000 0.539 680 V N 0.301 120.158 119.914 -0.095 0.000 2.872 680 V HA 0.113 4.233 4.120 0.000 0.000 0.307 680 V C 0.321 176.367 176.094 -0.080 0.000 1.072 680 V CA -0.853 61.378 62.300 -0.115 0.000 1.148 680 V CB 0.257 32.037 31.823 -0.072 0.000 0.954 680 V HN 0.162 nan 8.190 nan 0.000 0.490 681 R N 3.062 123.514 120.500 -0.080 0.000 2.640 681 R HA 0.087 4.427 4.340 0.000 0.000 0.270 681 R C 1.875 178.153 176.300 -0.038 0.000 1.024 681 R CA 0.539 56.606 56.100 -0.054 0.000 1.085 681 R CB 0.415 30.686 30.300 -0.047 0.000 0.963 681 R HN 1.090 nan 8.270 nan 0.000 0.426 682 S N 1.874 117.556 115.700 -0.029 0.000 2.383 682 S HA -0.199 4.271 4.470 0.000 0.000 0.229 682 S C 1.267 175.856 174.600 -0.017 0.000 1.030 682 S CA 1.512 59.700 58.200 -0.020 0.000 1.002 682 S CB -0.296 62.893 63.200 -0.017 0.000 0.829 682 S HN 0.794 nan 8.310 nan 0.000 0.467 683 N N 0.750 119.440 118.700 -0.018 0.000 2.461 683 N HA 0.013 4.753 4.740 0.000 0.000 0.188 683 N C 0.289 175.791 175.510 -0.014 0.000 1.134 683 N CA 0.196 53.238 53.050 -0.013 0.000 0.878 683 N CB -0.996 37.484 38.487 -0.011 0.000 0.972 683 N HN 0.469 nan 8.380 nan 0.000 0.456 684 C N 2.984 122.273 119.300 -0.019 0.000 2.624 684 C HA 0.289 4.749 4.460 0.000 0.000 0.397 684 C C -1.908 173.075 174.990 -0.013 0.000 1.331 684 C CA -1.466 57.540 59.018 -0.020 0.000 1.716 684 C CB -0.822 26.899 27.740 -0.032 0.000 2.452 684 C HN 0.290 nan 8.230 nan 0.000 0.586 685 P HA 0.055 nan 4.420 nan 0.000 0.267 685 P C 0.436 177.735 177.300 -0.001 0.000 1.201 685 P CA 0.338 63.436 63.100 -0.002 0.000 0.775 685 P CB 0.499 32.200 31.700 0.001 0.000 0.854 686 K N 1.828 122.229 120.400 0.002 0.000 2.097 686 K HA -0.115 4.205 4.320 0.000 0.000 0.205 686 K C 1.963 178.567 176.600 0.007 0.000 1.050 686 K CA 1.583 57.873 56.287 0.004 0.000 0.938 686 K CB -0.508 31.994 32.500 0.004 0.000 0.718 686 K HN 0.453 nan 8.250 nan 0.000 0.442 687 A N 1.260 124.085 122.820 0.009 0.000 1.978 687 A HA -0.223 4.097 4.320 0.000 0.000 0.220 687 A C 2.105 179.700 177.584 0.018 0.000 1.170 687 A CA 1.597 53.642 52.037 0.014 0.000 0.636 687 A CB -0.373 18.636 19.000 0.015 0.000 0.810 687 A HN 0.232 nan 8.150 nan 0.000 0.448 688 M N -0.234 119.374 119.600 0.014 0.000 2.081 688 M HA -0.003 4.478 4.480 0.000 0.000 0.261 688 M C 1.958 178.263 176.300 0.009 0.000 1.075 688 M CA 2.191 57.499 55.300 0.014 0.000 1.133 688 M CB -0.506 32.095 32.600 0.002 0.000 1.330 688 M HN 0.351 nan 8.290 nan 0.000 0.414 689 K N -0.798 119.604 120.400 0.003 0.000 2.218 689 K HA -0.232 4.089 4.320 0.000 0.000 0.205 689 K C 2.265 178.873 176.600 0.012 0.000 1.046 689 K CA 1.578 57.868 56.287 0.005 0.000 0.933 689 K CB -0.083 32.419 32.500 0.003 0.000 0.728 689 K HN 0.334 nan 8.250 nan 0.000 0.454 690 R N 0.015 120.524 120.500 0.014 0.000 2.080 690 R HA -0.042 4.298 4.340 0.000 0.000 0.222 690 R C 2.244 178.556 176.300 0.020 0.000 1.107 690 R CA 0.716 56.826 56.100 0.016 0.000 0.980 690 R CB -0.176 30.133 30.300 0.015 0.000 0.879 690 R HN 0.169 nan 8.270 nan 0.000 0.439 691 L N 0.970 122.208 121.223 0.026 0.000 2.191 691 L HA -0.118 4.222 4.340 0.000 0.000 0.212 691 L C 2.001 178.895 176.870 0.040 0.000 1.103 691 L CA 1.673 56.537 54.840 0.040 0.000 0.769 691 L CB -0.363 41.732 42.059 0.060 0.000 0.908 691 L HN 0.285 nan 8.230 nan 0.000 0.438 692 M N -1.082 118.531 119.600 0.022 0.000 2.081 692 M HA -0.125 4.355 4.480 0.000 0.000 0.261 692 M C 2.209 178.505 176.300 -0.007 0.000 1.075 692 M CA 1.882 57.182 55.300 -0.001 0.000 1.133 692 M CB -0.201 32.398 32.600 -0.002 0.000 1.330 692 M HN 0.345 nan 8.290 nan 0.000 0.414 693 A N 0.254 123.077 122.820 0.006 0.000 2.024 693 A HA -0.182 4.138 4.320 0.000 0.000 0.220 693 A C 1.832 179.424 177.584 0.013 0.000 1.164 693 A CA 1.761 53.803 52.037 0.008 0.000 0.643 693 A CB -0.701 18.308 19.000 0.016 0.000 0.806 693 A HN 0.598 nan 8.150 nan 0.000 0.451 694 E N -0.740 119.470 120.200 0.016 0.000 2.152 694 E HA -0.098 4.252 4.350 0.000 0.000 0.192 694 E C 2.043 178.658 176.600 0.025 0.000 0.983 694 E CA 1.078 57.491 56.400 0.021 0.000 0.818 694 E CB -0.546 29.164 29.700 0.017 0.000 0.758 694 E HN 0.674 nan 8.360 nan 0.000 0.467 695 C N 0.315 119.626 119.300 0.019 0.000 2.464 695 C HA 0.089 4.550 4.460 0.000 0.000 0.278 695 C C 2.402 177.399 174.990 0.011 0.000 1.375 695 C CA 0.032 59.065 59.018 0.025 0.000 1.761 695 C CB -0.738 27.035 27.740 0.054 0.000 1.944 695 C HN 0.299 nan 8.230 nan 0.000 0.509 696 L N 0.638 121.831 121.223 -0.048 0.000 2.591 696 L HA 0.064 4.404 4.340 0.000 0.000 0.228 696 L C 0.684 177.665 176.870 0.185 0.000 1.133 696 L CA 0.289 55.076 54.840 -0.088 0.000 0.880 696 L CB -0.448 41.494 42.059 -0.194 0.000 1.033 696 L HN 0.338 nan 8.230 nan 0.000 0.450 697 K N 1.332 121.814 120.400 0.136 0.000 2.530 697 K HA -0.098 4.223 4.320 0.000 0.000 0.280 697 K C 0.848 177.536 176.600 0.147 0.000 1.004 697 K CA 0.218 56.574 56.287 0.116 0.000 1.071 697 K CB 0.620 33.163 32.500 0.073 0.000 0.876 697 K HN 0.176 nan 8.250 nan 0.000 0.487 698 K N 2.013 122.468 120.400 0.092 0.000 2.209 698 K HA -0.151 4.169 4.320 0.000 0.000 0.204 698 K C 0.696 177.288 176.600 -0.012 0.000 1.048 698 K CA 1.124 57.428 56.287 0.029 0.000 0.940 698 K CB 0.037 32.536 32.500 -0.001 0.000 0.729 698 K HN 0.348 nan 8.250 nan 0.000 0.451 699 K N 1.845 122.250 120.400 0.009 0.000 2.263 699 K HA 0.063 4.383 4.320 0.000 0.000 0.282 699 K C 0.977 177.581 176.600 0.007 0.000 1.089 699 K CA -0.299 55.984 56.287 -0.007 0.000 0.907 699 K CB 0.726 33.224 32.500 -0.003 0.000 1.148 699 K HN -0.078 nan 8.250 nan 0.000 0.470 700 R N 3.383 123.876 120.500 -0.011 0.000 2.191 700 R HA -0.263 4.077 4.340 0.000 0.000 0.248 700 R C 0.358 176.669 176.300 0.019 0.000 1.127 700 R CA 2.655 58.756 56.100 0.002 0.000 0.943 700 R CB -0.280 30.005 30.300 -0.025 0.000 0.891 700 R HN 0.782 nan 8.270 nan 0.000 0.439 701 D N 0.206 120.609 120.400 0.006 0.000 2.221 701 D HA -0.158 4.482 4.640 0.000 0.000 0.204 701 D C 1.509 177.820 176.300 0.017 0.000 0.982 701 D CA 1.108 55.115 54.000 0.011 0.000 0.857 701 D CB -0.254 40.547 40.800 0.001 0.000 0.934 701 D HN 0.565 nan 8.370 nan 0.000 0.475 702 E N 0.371 120.583 120.200 0.019 0.000 2.478 702 E HA 0.003 4.353 4.350 0.000 0.000 0.198 702 E C 0.437 177.053 176.600 0.027 0.000 1.046 702 E CA 0.116 56.529 56.400 0.021 0.000 0.870 702 E CB 0.246 29.958 29.700 0.021 0.000 0.818 702 E HN 0.208 nan 8.360 nan 0.000 0.527 703 R N 2.313 122.835 120.500 0.037 0.000 2.390 703 R HA 0.178 4.518 4.340 0.000 0.000 0.291 703 R C -2.166 174.141 176.300 0.010 0.000 1.070 703 R CA -1.608 54.514 56.100 0.036 0.000 1.014 703 R CB 0.386 30.729 30.300 0.070 0.000 1.007 703 R HN 0.007 nan 8.270 nan 0.000 0.466 704 P HA 0.124 nan 4.420 nan 0.000 0.274 704 P C -0.542 176.695 177.300 -0.106 0.000 1.246 704 P CA -0.237 62.834 63.100 -0.047 0.000 0.795 704 P CB 0.891 32.558 31.700 -0.056 0.000 1.006 705 L N 0.502 121.677 121.223 -0.079 0.000 2.375 705 L HA 0.289 4.629 4.340 0.000 0.000 0.268 705 L C 1.896 178.662 176.870 -0.173 0.000 1.058 705 L CA -0.794 53.997 54.840 -0.082 0.000 0.803 705 L CB 0.184 42.269 42.059 0.043 0.000 1.212 705 L HN 0.254 nan 8.230 nan 0.000 0.451 706 F N 0.893 120.804 119.950 -0.065 0.000 2.202 706 F HA -0.105 4.423 4.527 0.000 0.000 0.301 706 F C -0.512 175.211 175.800 -0.129 0.000 1.082 706 F CA 1.577 59.475 58.000 -0.169 0.000 1.313 706 F CB -1.514 37.314 39.000 -0.287 0.000 1.024 706 F HN 0.473 nan 8.300 nan 0.000 0.495 707 P HA -0.231 nan 4.420 nan 0.000 0.215 707 P C 1.598 178.909 177.300 0.017 0.000 1.153 707 P CA 1.674 64.794 63.100 0.033 0.000 0.853 707 P CB -0.122 31.592 31.700 0.023 0.000 0.788 708 Q N -0.547 119.252 119.800 -0.002 0.000 2.187 708 Q HA -0.086 4.254 4.340 0.000 0.000 0.199 708 Q C 2.012 178.003 176.000 -0.014 0.000 0.957 708 Q CA 1.011 56.810 55.803 -0.008 0.000 0.857 708 Q CB -0.389 28.340 28.738 -0.014 0.000 0.929 708 Q HN 0.213 nan 8.270 nan 0.000 0.453 709 I N 0.659 121.199 120.570 -0.050 0.000 2.252 709 I HA -0.270 3.900 4.170 0.000 0.000 0.245 709 I C 2.259 178.388 176.117 0.020 0.000 1.102 709 I CA 0.431 61.704 61.300 -0.045 0.000 1.385 709 I CB -0.250 37.633 38.000 -0.195 0.000 1.064 709 I HN 0.262 nan 8.210 nan 0.000 0.414 710 L N 1.362 122.602 121.223 0.028 0.000 1.994 710 L HA -0.160 4.180 4.340 0.000 0.000 0.208 710 L C 2.650 179.541 176.870 0.036 0.000 1.071 710 L CA 2.234 57.096 54.840 0.038 0.000 0.745 710 L CB -0.990 41.087 42.059 0.029 0.000 0.892 710 L HN 0.205 nan 8.230 nan 0.000 0.431 711 A N -1.678 121.158 122.820 0.027 0.000 1.908 711 A HA -0.273 4.047 4.320 0.000 0.000 0.218 711 A C 2.551 180.151 177.584 0.027 0.000 1.181 711 A CA 2.169 54.220 52.037 0.024 0.000 0.627 711 A CB -1.234 17.777 19.000 0.019 0.000 0.818 711 A HN 0.553 nan 8.150 nan 0.000 0.445 712 S N -0.473 115.243 115.700 0.028 0.000 2.370 712 S HA -0.151 4.319 4.470 0.000 0.000 0.226 712 S C 1.903 176.527 174.600 0.041 0.000 1.033 712 S CA 1.609 59.828 58.200 0.032 0.000 1.011 712 S CB -0.528 62.692 63.200 0.033 0.000 0.852 712 S HN 0.493 nan 8.310 nan 0.000 0.457 713 I N 0.858 121.461 120.570 0.056 0.000 2.193 713 I HA -0.098 4.072 4.170 0.000 0.000 0.240 713 I C 2.652 178.794 176.117 0.043 0.000 1.084 713 I CA 1.392 62.730 61.300 0.063 0.000 1.365 713 I CB -0.502 37.555 38.000 0.095 0.000 1.064 713 I HN 0.342 nan 8.210 nan 0.000 0.410 714 E N 0.593 120.816 120.200 0.038 0.000 2.209 714 E HA -0.268 4.082 4.350 0.000 0.000 0.196 714 E C 1.988 178.602 176.600 0.022 0.000 0.993 714 E CA 1.121 57.537 56.400 0.028 0.000 0.819 714 E CB -0.063 29.652 29.700 0.026 0.000 0.745 714 E HN 0.285 nan 8.360 nan 0.000 0.477 715 L N 0.890 122.127 121.223 0.023 0.000 1.973 715 L HA -0.129 4.211 4.340 0.000 0.000 0.208 715 L C 2.133 179.013 176.870 0.017 0.000 1.073 715 L CA 1.589 56.440 54.840 0.018 0.000 0.746 715 L CB -0.683 41.387 42.059 0.018 0.000 0.891 715 L HN 0.216 nan 8.230 nan 0.000 0.433 716 L N -1.096 120.138 121.223 0.019 0.000 2.450 716 L HA 0.126 4.466 4.340 0.000 0.000 0.224 716 L C 2.183 179.061 176.870 0.014 0.000 1.149 716 L CA 1.731 56.581 54.840 0.016 0.000 0.816 716 L CB -1.500 40.570 42.059 0.018 0.000 0.932 716 L HN 0.196 nan 8.230 nan 0.000 0.449 717 A N 0.416 123.245 122.820 0.016 0.000 1.874 717 A HA -0.054 4.266 4.320 0.000 0.000 0.214 717 A C 2.459 180.048 177.584 0.009 0.000 1.189 717 A CA 1.174 53.219 52.037 0.013 0.000 0.615 717 A CB -0.422 18.587 19.000 0.015 0.000 0.830 717 A HN 0.464 nan 8.150 nan 0.000 0.443 718 R N 0.738 121.244 120.500 0.010 0.000 2.094 718 R HA -0.110 4.230 4.340 0.000 0.000 0.239 718 R C 1.239 177.543 176.300 0.007 0.000 1.137 718 R CA 1.661 57.766 56.100 0.008 0.000 0.943 718 R CB -0.479 29.827 30.300 0.009 0.000 0.850 718 R HN 0.598 nan 8.270 nan 0.000 0.433 719 S N 0.398 116.102 115.700 0.007 0.000 3.513 719 S HA 0.163 4.633 4.470 0.000 0.000 0.209 719 S C 0.624 175.227 174.600 0.005 0.000 1.446 719 S CA -0.401 57.802 58.200 0.006 0.000 1.150 719 S CB 0.555 63.759 63.200 0.006 0.000 1.266 719 S HN 0.225 nan 8.310 nan 0.000 0.502 720 L N 0.807 122.032 121.223 0.004 0.000 2.658 720 L HA 0.447 4.787 4.340 0.000 0.000 0.201 720 L C -1.586 175.285 176.870 0.002 0.000 1.050 720 L CA 0.175 55.017 54.840 0.003 0.000 0.893 720 L CB -0.797 41.264 42.059 0.003 0.000 1.503 720 L HN 0.139 nan 8.230 nan 0.000 0.485 721 P HA -0.191 nan 4.420 nan 0.000 0.220 721 P C 0.462 177.763 177.300 0.002 0.000 1.155 721 P CA 2.581 65.682 63.100 0.002 0.000 0.880 721 P CB -0.394 31.307 31.700 0.002 0.000 0.790 722 K N 0.000 120.401 120.400 0.002 0.000 2.780 722 K HA 0.000 4.320 4.320 0.000 0.000 0.191 722 K CA 0.000 56.288 56.287 0.001 0.000 0.838 722 K CB 0.000 32.501 32.500 0.002 0.000 1.064 722 K HN 0.000 nan 8.250 nan 0.000 0.543