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_B 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 0.000 176.182 176.300 -0.197 0.000 2.045 447 D CA 0.000 53.924 54.000 -0.126 0.000 0.868 447 D CB 0.000 40.619 40.800 -0.302 0.000 0.688 448 D N -1.047 119.091 120.400 -0.438 0.000 2.505 448 D HA 0.468 5.108 4.640 0.000 0.000 0.249 448 D C -0.624 175.312 176.300 -0.606 0.000 1.082 448 D CA -0.339 53.468 54.000 -0.322 0.000 0.839 448 D CB 0.918 41.612 40.800 -0.177 0.000 1.317 448 D HN 0.342 nan 8.370 nan 0.000 0.497 449 W N 1.388 122.691 121.300 0.005 0.000 2.714 449 W HA 0.216 4.876 4.660 0.000 0.000 0.353 449 W C 0.606 176.809 176.519 -0.527 0.000 0.999 449 W CA -0.572 56.689 57.345 -0.140 0.000 1.629 449 W CB 0.396 29.881 29.460 0.041 0.000 1.106 449 W HN 0.340 nan 8.180 nan 0.000 0.545 450 E N 1.923 121.805 120.200 -0.530 0.000 2.414 450 E HA 0.126 4.476 4.350 0.000 0.000 0.263 450 E C -0.231 176.168 176.600 -0.336 0.000 1.000 450 E CA 0.122 56.072 56.400 -0.749 0.000 0.914 450 E CB 0.533 30.027 29.700 -0.342 0.000 0.948 450 E HN 0.066 nan 8.360 nan 0.000 0.444 451 I N 6.941 127.310 120.570 -0.335 0.000 2.321 451 I HA 0.234 4.404 4.170 0.000 0.000 0.291 451 I C -2.063 173.981 176.117 -0.121 0.000 0.998 451 I CA -2.446 58.713 61.300 -0.235 0.000 1.227 451 I CB 1.341 39.030 38.000 -0.518 0.000 1.368 451 I HN 0.408 nan 8.210 nan 0.000 0.466 452 P HA -0.021 nan 4.420 nan 0.000 0.262 452 P C -0.513 176.783 177.300 -0.007 0.000 1.182 452 P CA 0.036 63.137 63.100 0.001 0.000 0.761 452 P CB 0.374 32.098 31.700 0.040 0.000 0.795 453 D N 1.893 122.285 120.400 -0.013 0.000 2.390 453 D HA 0.245 4.886 4.640 0.000 0.000 0.236 453 D C 1.549 177.847 176.300 -0.004 0.000 1.189 453 D CA 1.983 55.972 54.000 -0.018 0.000 0.887 453 D CB 0.086 40.877 40.800 -0.015 0.000 1.198 453 D HN 0.598 nan 8.370 nan 0.000 0.444 454 G N 0.787 109.581 108.800 -0.011 0.000 2.234 454 G HA2 -0.368 3.592 3.960 0.000 0.000 0.260 454 G HA3 -0.368 3.592 3.960 0.000 0.000 0.260 454 G C 1.009 175.920 174.900 0.019 0.000 0.987 454 G CA 0.723 45.822 45.100 -0.001 0.000 0.625 454 G HN 0.565 nan 8.290 nan 0.000 0.532 455 Q N -0.426 119.400 119.800 0.043 0.000 2.165 455 Q HA 0.310 4.650 4.340 0.000 0.000 0.197 455 Q C 1.380 177.477 176.000 0.162 0.000 0.952 455 Q CA 0.495 56.376 55.803 0.129 0.000 0.848 455 Q CB 0.324 29.222 28.738 0.268 0.000 0.931 455 Q HN 0.678 nan 8.270 nan 0.000 0.470 456 I N 1.324 121.917 120.570 0.038 0.000 2.575 456 I HA 0.025 4.195 4.170 0.000 0.000 0.285 456 I C -0.204 175.914 176.117 0.002 0.000 1.085 456 I CA 0.286 61.594 61.300 0.013 0.000 1.403 456 I CB 1.317 39.246 38.000 -0.117 0.000 1.409 456 I HN -0.091 nan 8.210 nan 0.000 0.557 457 T N 5.268 119.827 114.554 0.009 0.000 3.253 457 T HA 0.251 4.601 4.350 0.000 0.000 0.391 457 T C -0.059 174.607 174.700 -0.056 0.000 1.527 457 T CA -0.474 61.609 62.100 -0.029 0.000 1.268 457 T CB 0.248 69.102 68.868 -0.024 0.000 1.126 457 T HN 0.216 nan 8.240 nan 0.000 0.620 458 V N 2.987 122.844 119.914 -0.095 0.000 2.557 458 V HA 0.333 4.453 4.120 0.000 0.000 0.301 458 V C 1.264 177.277 176.094 -0.135 0.000 1.026 458 V CA 0.653 62.864 62.300 -0.147 0.000 1.137 458 V CB 0.393 32.031 31.823 -0.310 0.000 0.917 458 V HN 0.918 nan 8.190 nan 0.000 0.484 459 G N 3.207 111.959 108.800 -0.080 0.000 3.410 459 G HA2 0.252 4.212 3.960 0.000 0.000 0.189 459 G HA3 0.252 4.212 3.960 0.000 0.000 0.189 459 G C -0.091 174.826 174.900 0.028 0.000 1.404 459 G CA -0.363 44.706 45.100 -0.052 0.000 0.898 459 G HN 0.607 nan 8.290 nan 0.000 0.650 460 Q N 0.430 120.253 119.800 0.038 0.000 2.395 460 Q HA 0.149 4.489 4.340 0.000 0.000 0.271 460 Q C 0.228 176.366 176.000 0.231 0.000 1.026 460 Q CA -0.222 55.642 55.803 0.102 0.000 0.900 460 Q CB 0.624 29.390 28.738 0.047 0.000 1.266 460 Q HN 0.423 nan 8.270 nan 0.000 0.430 461 R N 3.736 124.386 120.500 0.250 0.000 2.390 461 R HA 0.116 4.456 4.340 0.000 0.000 0.291 461 R C 0.378 176.714 176.300 0.060 0.000 1.070 461 R CA -0.350 55.833 56.100 0.137 0.000 1.014 461 R CB 0.490 30.822 30.300 0.053 0.000 1.007 461 R HN 0.682 nan 8.270 nan 0.000 0.466 462 I N 2.103 122.684 120.570 0.019 0.000 3.445 462 I HA 0.291 4.461 4.170 0.000 0.000 0.288 462 I C 0.993 177.143 176.117 0.055 0.000 1.198 462 I CA 0.596 61.962 61.300 0.110 0.000 1.417 462 I CB -0.123 38.023 38.000 0.243 0.000 1.205 462 I HN 0.774 nan 8.210 nan 0.000 0.448 463 G N 0.208 108.991 108.800 -0.027 0.000 2.732 463 G HA2 0.523 4.483 3.960 0.000 0.000 0.296 463 G HA3 0.523 4.483 3.960 0.000 0.000 0.296 463 G C -1.417 173.439 174.900 -0.074 0.000 1.448 463 G CA -0.199 44.893 45.100 -0.014 0.000 0.911 463 G HN -0.033 nan 8.290 nan 0.000 0.528 464 S N -0.736 114.942 115.700 -0.037 0.000 2.500 464 S HA 0.900 5.370 4.470 0.000 0.000 0.301 464 S C 0.260 174.862 174.600 0.004 0.000 1.092 464 S CA -0.259 57.916 58.200 -0.041 0.000 1.030 464 S CB 1.923 65.100 63.200 -0.038 0.000 1.031 464 S HN 1.250 nan 8.310 nan 0.000 0.483 465 G N 0.460 109.270 108.800 0.016 0.000 2.730 465 G HA2 0.507 4.467 3.960 0.000 0.000 0.289 465 G HA3 0.507 4.467 3.960 0.000 0.000 0.289 465 G C 0.512 175.437 174.900 0.042 0.000 1.341 465 G CA -0.692 44.440 45.100 0.053 0.000 0.932 465 G HN 0.546 nan 8.290 nan 0.000 0.481 466 S N -0.800 114.952 115.700 0.087 0.000 2.374 466 S HA -0.052 4.418 4.470 0.000 0.000 0.227 466 S C 0.163 174.624 174.600 -0.232 0.000 1.037 466 S CA 1.394 59.586 58.200 -0.013 0.000 1.024 466 S CB -0.261 63.069 63.200 0.216 0.000 0.861 466 S HN 0.350 nan 8.310 nan 0.000 0.456 467 F N 1.182 121.142 119.950 0.018 0.000 2.564 467 F HA 0.607 5.134 4.527 0.000 0.000 0.368 467 F C 0.633 176.446 175.800 0.023 0.000 1.127 467 F CA -0.378 57.634 58.000 0.020 0.000 1.170 467 F CB 1.036 40.048 39.000 0.020 0.000 1.397 467 F HN 0.238 nan 8.300 nan 0.000 0.493 468 G N 0.853 109.727 108.800 0.122 0.000 2.587 468 G HA2 0.212 4.172 3.960 0.000 0.000 0.686 468 G HA3 0.212 4.172 3.960 0.000 0.000 0.686 468 G C -1.002 173.925 174.900 0.045 0.000 1.236 468 G CA -1.052 44.106 45.100 0.097 0.000 0.820 468 G HN 0.461 nan 8.290 nan 0.000 0.645 469 T N -0.709 113.857 114.554 0.020 0.000 2.916 469 T HA 0.772 5.122 4.350 0.000 0.000 0.292 469 T C -0.466 174.159 174.700 -0.126 0.000 1.064 469 T CA -0.597 61.441 62.100 -0.102 0.000 1.011 469 T CB 2.287 71.038 68.868 -0.195 0.000 1.152 469 T HN 1.281 nan 8.240 nan 0.000 0.510 470 V N 2.106 121.867 119.914 -0.255 0.000 2.525 470 V HA 0.503 4.623 4.120 0.000 0.000 0.299 470 V C -1.547 174.428 176.094 -0.199 0.000 1.034 470 V CA -0.916 61.318 62.300 -0.110 0.000 0.863 470 V CB 0.845 32.676 31.823 0.014 0.000 0.999 470 V HN 0.822 nan 8.190 nan 0.000 0.423 471 Y N 1.936 122.303 120.300 0.111 0.000 2.549 471 Y HA 0.557 5.107 4.550 0.000 0.000 0.339 471 Y C 0.294 176.247 175.900 0.088 0.000 1.053 471 Y CA -1.096 57.056 58.100 0.087 0.000 1.105 471 Y CB 1.649 40.131 38.460 0.036 0.000 1.258 471 Y HN 0.490 nan 8.280 nan 0.000 0.478 472 K N 1.290 121.771 120.400 0.134 0.000 2.262 472 K HA 0.583 4.903 4.320 0.000 0.000 0.282 472 K C -0.096 176.407 176.600 -0.162 0.000 1.066 472 K CA -0.168 55.968 56.287 -0.252 0.000 0.901 472 K CB 0.256 32.313 32.500 -0.739 0.000 1.089 472 K HN 0.927 nan 8.250 nan 0.000 0.476 473 G N 2.679 111.417 108.800 -0.104 0.000 2.938 473 G HA2 0.452 4.412 3.960 0.000 0.000 0.258 473 G HA3 0.452 4.412 3.960 0.000 0.000 0.258 473 G C -1.132 173.733 174.900 -0.058 0.000 1.356 473 G CA -0.567 44.501 45.100 -0.054 0.000 1.052 473 G HN 0.432 nan 8.290 nan 0.000 0.550 474 K N -0.672 119.732 120.400 0.005 0.000 2.507 474 K HA 0.334 4.654 4.320 0.000 0.000 0.251 474 K C -2.262 174.426 176.600 0.147 0.000 0.943 474 K CA -0.441 55.864 56.287 0.030 0.000 0.794 474 K CB 2.689 35.176 32.500 -0.021 0.000 1.188 474 K HN 0.590 nan 8.250 nan 0.000 0.428 475 W N 4.458 125.704 121.300 -0.090 0.000 2.558 475 W HA 0.158 4.818 4.660 0.000 0.000 0.292 475 W C -0.653 175.830 176.519 -0.060 0.000 1.060 475 W CA -0.062 57.195 57.345 -0.146 0.000 1.083 475 W CB -0.107 29.312 29.460 -0.068 0.000 0.910 475 W HN 0.775 nan 8.180 nan 0.000 0.288 476 H N 2.162 121.049 119.070 -0.306 0.000 2.819 476 H HA -0.050 4.506 4.556 0.000 0.000 0.315 476 H C 0.729 175.976 175.328 -0.136 0.000 1.242 476 H CA 2.169 58.019 56.048 -0.330 0.000 1.157 476 H CB -1.228 28.170 29.762 -0.607 0.000 1.451 476 H HN 1.334 nan 8.280 nan 0.000 0.430 477 G N -0.252 108.552 108.800 0.005 0.000 2.525 477 G HA2 -0.129 3.831 3.960 0.000 0.000 0.685 477 G HA3 -0.129 3.831 3.960 0.000 0.000 0.685 477 G C -0.870 174.061 174.900 0.052 0.000 1.290 477 G CA -0.390 44.729 45.100 0.032 0.000 0.915 477 G HN 0.237 nan 8.290 nan 0.000 0.548 478 D N 0.350 120.776 120.400 0.044 0.000 2.458 478 D HA 0.410 5.050 4.640 0.000 0.000 0.243 478 D C 1.047 177.432 176.300 0.142 0.000 1.146 478 D CA 1.296 55.298 54.000 0.004 0.000 0.877 478 D CB 1.374 42.144 40.800 -0.049 0.000 1.176 478 D HN 1.336 nan 8.370 nan 0.000 0.461 479 V N -1.403 118.586 119.914 0.124 0.000 3.165 479 V HA 0.921 5.041 4.120 0.000 0.000 0.309 479 V C -1.110 175.159 176.094 0.291 0.000 1.267 479 V CA -1.155 61.291 62.300 0.243 0.000 1.067 479 V CB 1.746 33.707 31.823 0.229 0.000 1.082 479 V HN 0.534 nan 8.190 nan 0.000 0.451 480 A N 0.606 123.617 122.820 0.319 0.000 2.355 480 A HA 0.903 5.223 4.320 0.000 0.000 0.317 480 A C -0.919 176.779 177.584 0.191 0.000 1.094 480 A CA -0.676 51.578 52.037 0.361 0.000 0.764 480 A CB 1.710 20.935 19.000 0.375 0.000 1.230 480 A HN 1.418 nan 8.150 nan 0.000 0.448 481 V N 2.139 122.170 119.914 0.196 0.000 2.555 481 V HA 0.561 4.681 4.120 0.000 0.000 0.302 481 V C -0.044 176.163 176.094 0.189 0.000 1.038 481 V CA -0.633 61.764 62.300 0.162 0.000 0.887 481 V CB 1.802 33.715 31.823 0.149 0.000 0.991 481 V HN 0.898 nan 8.190 nan 0.000 0.434 482 K N 6.114 126.605 120.400 0.152 0.000 2.502 482 K HA 0.766 5.086 4.320 0.000 0.000 0.254 482 K C -1.020 175.682 176.600 0.170 0.000 0.947 482 K CA -0.543 55.825 56.287 0.135 0.000 0.834 482 K CB 1.248 33.793 32.500 0.075 0.000 1.112 482 K HN 0.818 nan 8.250 nan 0.000 0.427 483 M N 3.677 123.384 119.600 0.179 0.000 2.591 483 M HA 0.314 4.794 4.480 0.000 0.000 0.306 483 M C 0.327 176.705 176.300 0.130 0.000 1.190 483 M CA -0.982 54.416 55.300 0.163 0.000 0.889 483 M CB 1.693 34.390 32.600 0.160 0.000 1.728 483 M HN 0.371 nan 8.290 nan 0.000 0.458 484 L N 1.496 122.777 121.223 0.096 0.000 2.083 484 L HA -0.214 4.126 4.340 0.000 0.000 0.209 484 L C 1.867 178.772 176.870 0.058 0.000 1.083 484 L CA 1.857 56.743 54.840 0.077 0.000 0.752 484 L CB -0.689 41.397 42.059 0.045 0.000 0.899 484 L HN 1.187 nan 8.230 nan 0.000 0.433 485 N N -1.005 117.731 118.700 0.060 0.000 2.884 485 N HA -0.224 4.517 4.740 0.000 0.000 0.210 485 N C 0.041 175.564 175.510 0.020 0.000 0.941 485 N CA 1.246 54.331 53.050 0.059 0.000 1.131 485 N CB -1.545 36.990 38.487 0.080 0.000 0.965 485 N HN 0.175 nan 8.380 nan 0.000 0.591 486 V N 3.407 123.324 119.914 0.004 0.000 2.381 486 V HA 0.106 4.226 4.120 0.000 0.000 0.257 486 V C 2.211 178.296 176.094 -0.015 0.000 1.057 486 V CA 0.748 63.040 62.300 -0.013 0.000 1.013 486 V CB 0.290 32.099 31.823 -0.022 0.000 1.069 486 V HN 0.555 nan 8.190 nan 0.000 0.484 487 T N 1.797 116.342 114.554 -0.015 0.000 2.918 487 T HA -0.115 4.235 4.350 0.000 0.000 0.271 487 T C 0.869 175.555 174.700 -0.023 0.000 1.104 487 T CA 0.982 63.071 62.100 -0.019 0.000 1.114 487 T CB -0.066 68.793 68.868 -0.015 0.000 0.855 487 T HN 0.807 nan 8.240 nan 0.000 0.518 488 A N 2.714 125.522 122.820 -0.020 0.000 2.582 488 A HA 0.593 4.913 4.320 0.000 0.000 0.336 488 A C -2.641 174.933 177.584 -0.016 0.000 1.445 488 A CA -1.888 50.139 52.037 -0.017 0.000 0.997 488 A CB 0.337 19.330 19.000 -0.012 0.000 1.148 488 A HN 0.183 nan 8.150 nan 0.000 0.514 489 P HA 0.092 nan 4.420 nan 0.000 0.263 489 P C 0.129 177.425 177.300 -0.007 0.000 1.276 489 P CA 0.598 63.681 63.100 -0.030 0.000 0.986 489 P CB 0.130 31.796 31.700 -0.058 0.000 1.105 490 T N 6.083 120.646 114.554 0.015 0.000 2.946 490 T HA 0.004 4.354 4.350 0.000 0.000 0.311 490 T C -1.168 173.547 174.700 0.025 0.000 1.063 490 T CA -0.451 61.666 62.100 0.029 0.000 1.139 490 T CB 0.154 69.058 68.868 0.061 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 1.180 178.492 177.300 0.021 0.000 1.144 491 P CA 0.983 64.092 63.100 0.016 0.000 0.800 491 P CB 0.237 31.945 31.700 0.014 0.000 0.772 492 Q N -1.695 118.123 119.800 0.031 0.000 2.349 492 Q HA 0.055 4.395 4.340 0.000 0.000 0.209 492 Q C 2.150 178.175 176.000 0.042 0.000 0.920 492 Q CA 0.942 56.763 55.803 0.029 0.000 0.901 492 Q CB -0.488 28.269 28.738 0.031 0.000 1.021 492 Q HN 0.332 nan 8.270 nan 0.000 0.519 493 Q N -0.039 119.799 119.800 0.065 0.000 2.016 493 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 493 Q C 1.834 177.882 176.000 0.080 0.000 0.978 493 Q CA 1.150 57.005 55.803 0.087 0.000 0.833 493 Q CB -0.190 28.604 28.738 0.093 0.000 0.895 493 Q HN 0.257 nan 8.270 nan 0.000 0.427 494 L N 0.967 122.217 121.223 0.045 0.000 2.187 494 L HA -0.239 4.101 4.340 0.000 0.000 0.213 494 L C 2.305 179.233 176.870 0.096 0.000 1.100 494 L CA 1.623 56.490 54.840 0.045 0.000 0.765 494 L CB -0.256 41.804 42.059 0.002 0.000 0.904 494 L HN 0.168 nan 8.230 nan 0.000 0.437 495 Q N -0.209 119.626 119.800 0.058 0.000 2.020 495 Q HA -0.077 4.263 4.340 0.000 0.000 0.198 495 Q C 2.225 178.241 176.000 0.027 0.000 0.974 495 Q CA 2.110 57.933 55.803 0.033 0.000 0.829 495 Q CB -0.540 28.204 28.738 0.009 0.000 0.894 495 Q HN 0.528 nan 8.270 nan 0.000 0.433 496 A N -0.087 122.752 122.820 0.031 0.000 1.908 496 A HA -0.171 4.149 4.320 0.000 0.000 0.218 496 A C 2.067 179.661 177.584 0.016 0.000 1.181 496 A CA 1.511 53.548 52.037 0.000 0.000 0.627 496 A CB -1.139 17.860 19.000 -0.001 0.000 0.818 496 A HN 0.550 nan 8.150 nan 0.000 0.445 497 F N 0.874 120.784 119.950 -0.067 0.000 2.065 497 F HA -0.228 4.299 4.527 0.000 0.000 0.298 497 F C 2.185 177.910 175.800 -0.126 0.000 1.112 497 F CA 2.385 60.338 58.000 -0.078 0.000 1.212 497 F CB -0.231 38.736 39.000 -0.055 0.000 0.975 497 F HN 0.145 nan 8.300 nan 0.000 0.476 498 K N -0.015 120.375 120.400 -0.017 0.000 2.147 498 K HA -0.180 4.141 4.320 0.000 0.000 0.205 498 K C 1.853 178.319 176.600 -0.223 0.000 1.049 498 K CA 1.347 57.540 56.287 -0.156 0.000 0.936 498 K CB -0.326 32.149 32.500 -0.041 0.000 0.722 498 K HN 0.373 nan 8.250 nan 0.000 0.446 499 N N 1.080 119.678 118.700 -0.171 0.000 2.080 499 N HA -0.180 4.560 4.740 0.000 0.000 0.189 499 N C 1.817 177.178 175.510 -0.249 0.000 1.036 499 N CA 1.095 54.039 53.050 -0.178 0.000 0.846 499 N CB -0.169 38.238 38.487 -0.133 0.000 1.015 499 N HN 0.311 nan 8.380 nan 0.000 0.423 500 E N 0.985 121.018 120.200 -0.279 0.000 2.049 500 E HA -0.146 4.204 4.350 0.000 0.000 0.198 500 E C 1.947 178.269 176.600 -0.464 0.000 1.007 500 E CA 1.276 57.478 56.400 -0.331 0.000 0.809 500 E CB 0.086 29.608 29.700 -0.298 0.000 0.749 500 E HN -0.013 nan 8.360 nan 0.000 0.450 501 V N 0.549 120.104 119.914 -0.599 0.000 2.332 501 V HA -0.225 3.895 4.120 0.000 0.000 0.248 501 V C 2.372 178.117 176.094 -0.582 0.000 1.055 501 V CA 1.951 63.812 62.300 -0.732 0.000 1.038 501 V CB -0.940 30.399 31.823 -0.806 0.000 0.651 501 V HN 0.549 nan 8.190 nan 0.000 0.450 502 G N -0.719 107.842 108.800 -0.399 0.000 2.470 502 G HA2 -0.149 3.811 3.960 0.000 0.000 0.220 502 G HA3 -0.149 3.811 3.960 0.000 0.000 0.220 502 G C 1.526 176.276 174.900 -0.250 0.000 1.121 502 G CA 1.202 46.143 45.100 -0.265 0.000 0.766 502 G HN 0.433 nan 8.290 nan 0.000 0.553 503 V N 0.307 120.044 119.914 -0.295 0.000 2.500 503 V HA 0.081 4.201 4.120 0.000 0.000 0.243 503 V C 2.765 178.689 176.094 -0.284 0.000 1.039 503 V CA 0.722 62.874 62.300 -0.247 0.000 1.053 503 V CB -0.190 31.493 31.823 -0.232 0.000 0.695 503 V HN 0.300 nan 8.190 nan 0.000 0.463 504 L N 0.804 121.761 121.223 -0.442 0.000 2.093 504 L HA -0.143 4.197 4.340 0.000 0.000 0.208 504 L C 2.728 179.330 176.870 -0.447 0.000 1.085 504 L CA 1.737 56.279 54.840 -0.497 0.000 0.755 504 L CB -0.579 40.995 42.059 -0.808 0.000 0.904 504 L HN 0.419 nan 8.230 nan 0.000 0.435 505 R N -0.443 119.725 120.500 -0.554 0.000 2.328 505 R HA -0.084 4.256 4.340 0.000 0.000 0.207 505 R C 1.362 177.616 176.300 -0.076 0.000 1.056 505 R CA 0.683 56.643 56.100 -0.234 0.000 1.016 505 R CB -0.200 30.026 30.300 -0.122 0.000 0.872 505 R HN 0.135 nan 8.270 nan 0.000 0.471 506 K N 1.459 121.803 120.400 -0.093 0.000 2.374 506 K HA 0.055 4.375 4.320 0.000 0.000 0.196 506 K C 0.176 176.795 176.600 0.031 0.000 1.023 506 K CA 0.546 56.816 56.287 -0.028 0.000 1.103 506 K CB 1.129 33.590 32.500 -0.065 0.000 0.848 506 K HN 0.383 nan 8.250 nan 0.000 0.528 507 T N -1.477 113.111 114.554 0.056 0.000 2.829 507 T HA 0.590 4.940 4.350 0.000 0.000 0.280 507 T C -0.201 174.597 174.700 0.163 0.000 0.999 507 T CA -0.866 61.366 62.100 0.220 0.000 0.983 507 T CB 1.965 70.933 68.868 0.167 0.000 0.968 507 T HN -0.049 nan 8.240 nan 0.000 0.446 508 R N 2.094 122.715 120.500 0.202 0.000 2.855 508 R HA 0.260 4.600 4.340 0.000 0.000 0.261 508 R C -1.416 174.758 176.300 -0.210 0.000 1.826 508 R CA -0.593 55.515 56.100 0.013 0.000 1.435 508 R CB 0.546 30.883 30.300 0.062 0.000 1.383 508 R HN 0.788 nan 8.270 nan 0.000 0.583 509 H N 1.342 120.165 119.070 -0.411 0.000 3.029 509 H HA 0.054 4.610 4.556 0.000 0.000 0.358 509 H C 0.998 176.154 175.328 -0.287 0.000 1.129 509 H CA -0.346 55.365 56.048 -0.561 0.000 1.230 509 H CB 2.119 31.160 29.762 -1.202 0.000 1.827 509 H HN 0.215 nan 8.280 nan 0.000 0.530 510 V N 2.010 121.668 119.914 -0.427 0.000 2.794 510 V HA -0.174 3.946 4.120 0.000 0.000 0.260 510 V C 0.692 176.791 176.094 0.009 0.000 1.103 510 V CA 2.269 64.467 62.300 -0.170 0.000 1.125 510 V CB -0.562 31.144 31.823 -0.195 0.000 0.702 510 V HN 0.607 nan 8.190 nan 0.000 0.494 511 N N -0.399 118.438 118.700 0.229 0.000 2.280 511 N HA 0.369 5.109 4.740 0.000 0.000 0.192 511 N C -0.471 175.087 175.510 0.080 0.000 1.109 511 N CA -0.173 52.975 53.050 0.163 0.000 0.855 511 N CB 0.460 39.046 38.487 0.165 0.000 0.974 511 N HN 0.411 nan 8.380 nan 0.000 0.482 512 I N 1.094 121.700 120.570 0.059 0.000 2.433 512 I HA 0.181 4.351 4.170 0.000 0.000 0.292 512 I C -0.420 175.701 176.117 0.006 0.000 1.001 512 I CA -1.135 60.181 61.300 0.027 0.000 1.119 512 I CB 1.399 39.413 38.000 0.023 0.000 1.289 512 I HN -0.032 nan 8.210 nan 0.000 0.438 513 L N 6.750 127.974 121.223 0.003 0.000 2.653 513 L HA -0.059 4.281 4.340 0.000 0.000 0.288 513 L C -0.283 176.559 176.870 -0.047 0.000 1.243 513 L CA 0.491 55.301 54.840 -0.050 0.000 0.906 513 L CB -0.026 41.969 42.059 -0.107 0.000 1.154 513 L HN 0.531 nan 8.230 nan 0.000 0.498 514 L N 6.652 127.839 121.223 -0.060 0.000 2.361 514 L HA 0.246 4.586 4.340 0.000 0.000 0.278 514 L C -0.629 176.238 176.870 -0.005 0.000 1.113 514 L CA 0.295 55.113 54.840 -0.038 0.000 0.849 514 L CB 0.204 42.230 42.059 -0.055 0.000 1.155 514 L HN 0.535 nan 8.230 nan 0.000 0.452 515 F N 6.594 126.447 119.950 -0.161 0.000 2.424 515 F HA 0.281 4.808 4.527 0.000 0.000 0.356 515 F C 0.833 176.518 175.800 -0.191 0.000 1.110 515 F CA -0.539 57.349 58.000 -0.185 0.000 1.161 515 F CB 0.885 39.742 39.000 -0.238 0.000 1.115 515 F HN 0.589 nan 8.300 nan 0.000 0.507 516 M N 4.202 123.417 119.600 -0.642 0.000 2.325 516 M HA 0.327 4.807 4.480 0.000 0.000 0.265 516 M C 0.924 176.741 176.300 -0.804 0.000 1.094 516 M CA 0.929 55.944 55.300 -0.475 0.000 1.161 516 M CB -0.698 31.867 32.600 -0.058 0.000 1.358 516 M HN 0.711 nan 8.290 nan 0.000 0.446 517 G N -0.092 107.961 108.800 -1.244 0.000 2.321 517 G HA2 0.365 4.325 3.960 0.000 0.000 0.298 517 G HA3 0.365 4.325 3.960 0.000 0.000 0.298 517 G C -1.950 172.793 174.900 -0.262 0.000 1.385 517 G CA -0.889 43.696 45.100 -0.859 0.000 0.856 517 G HN 0.307 nan 8.290 nan 0.000 0.584 518 Y N -1.374 118.982 120.300 0.094 0.000 2.654 518 Y HA 0.887 5.437 4.550 0.000 0.000 0.327 518 Y C 0.202 176.181 175.900 0.131 0.000 1.122 518 Y CA -1.297 56.926 58.100 0.205 0.000 1.227 518 Y CB 2.151 40.787 38.460 0.293 0.000 1.370 518 Y HN 0.936 nan 8.280 nan 0.000 0.528 519 S N -0.027 115.950 115.700 0.463 0.000 2.609 519 S HA 0.221 4.691 4.470 0.000 0.000 0.250 519 S C 0.076 174.840 174.600 0.272 0.000 1.112 519 S CA -0.089 58.245 58.200 0.223 0.000 1.102 519 S CB 0.133 63.348 63.200 0.025 0.000 1.124 519 S HN 1.016 nan 8.310 nan 0.000 0.460 520 T N 1.693 116.426 114.554 0.299 0.000 3.067 520 T HA 0.357 4.707 4.350 0.000 0.000 0.261 520 T C 1.207 175.918 174.700 0.018 0.000 1.110 520 T CA 0.546 62.706 62.100 0.100 0.000 1.113 520 T CB -0.244 68.721 68.868 0.161 0.000 0.917 520 T HN 0.851 nan 8.240 nan 0.000 0.499 521 A N 2.720 125.563 122.820 0.039 0.000 2.504 521 A HA 0.313 4.633 4.320 0.000 0.000 0.257 521 A C -1.830 175.743 177.584 -0.018 0.000 1.136 521 A CA -0.936 51.104 52.037 0.006 0.000 0.823 521 A CB -1.080 17.920 19.000 0.000 0.000 1.085 521 A HN 0.260 nan 8.150 nan 0.000 0.521 522 P HA -0.067 nan 4.420 nan 0.000 0.158 522 P C -0.356 176.923 177.300 -0.036 0.000 0.792 522 P CA 1.800 64.883 63.100 -0.029 0.000 1.125 522 P CB -0.753 30.931 31.700 -0.026 0.000 1.321 523 Q N 1.050 120.819 119.800 -0.051 0.000 3.001 523 Q HA -0.147 4.193 4.340 0.000 0.000 0.109 523 Q C -1.073 174.874 176.000 -0.089 0.000 1.575 523 Q CA -0.261 55.505 55.803 -0.062 0.000 0.345 523 Q CB -0.480 28.239 28.738 -0.032 0.000 0.591 523 Q HN 0.253 nan 8.270 nan 0.000 0.321 524 L N 2.453 123.562 121.223 -0.190 0.000 2.514 524 L HA 0.523 4.863 4.340 0.000 0.000 0.280 524 L C 0.604 177.441 176.870 -0.055 0.000 1.223 524 L CA 1.064 55.687 54.840 -0.361 0.000 0.864 524 L CB 0.471 42.039 42.059 -0.819 0.000 1.118 524 L HN 0.743 nan 8.230 nan 0.000 0.494 525 A N 4.605 127.538 122.820 0.188 0.000 2.594 525 A HA 0.711 5.031 4.320 0.000 0.000 0.296 525 A C -1.174 176.666 177.584 0.427 0.000 1.061 525 A CA -0.526 51.687 52.037 0.294 0.000 0.689 525 A CB 1.162 20.247 19.000 0.142 0.000 1.280 525 A HN 0.548 nan 8.150 nan 0.000 0.406 526 I N 1.658 122.407 120.570 0.298 0.000 2.433 526 I HA 0.477 4.647 4.170 0.000 0.000 0.292 526 I C -0.781 175.420 176.117 0.140 0.000 1.001 526 I CA -1.025 60.419 61.300 0.241 0.000 1.119 526 I CB 2.016 40.102 38.000 0.145 0.000 1.289 526 I HN 0.365 nan 8.210 nan 0.000 0.438 527 V N 4.911 124.871 119.914 0.076 0.000 2.398 527 V HA 0.538 4.658 4.120 0.000 0.000 0.286 527 V C 0.201 176.278 176.094 -0.030 0.000 1.026 527 V CA -0.340 61.942 62.300 -0.031 0.000 0.868 527 V CB 1.672 33.365 31.823 -0.217 0.000 0.982 527 V HN 0.893 nan 8.190 nan 0.000 0.443 528 T N 1.396 115.963 114.554 0.022 0.000 2.901 528 T HA 0.601 4.951 4.350 0.000 0.000 0.293 528 T C -0.397 174.324 174.700 0.035 0.000 1.084 528 T CA -0.929 61.174 62.100 0.005 0.000 1.008 528 T CB 1.790 70.639 68.868 -0.032 0.000 1.170 528 T HN 0.737 nan 8.240 nan 0.000 0.509 529 Q N 1.073 120.874 119.800 0.002 0.000 2.539 529 Q HA 0.041 4.381 4.340 0.000 0.000 0.268 529 Q C -0.627 175.404 176.000 0.052 0.000 1.109 529 Q CA -0.702 55.121 55.803 0.033 0.000 0.968 529 Q CB 0.749 29.458 28.738 -0.048 0.000 1.309 529 Q HN 0.787 nan 8.270 nan 0.000 0.497 530 W N 2.643 123.900 121.300 -0.071 0.000 2.316 530 W HA 0.395 5.055 4.660 0.000 0.000 0.308 530 W C -1.544 174.895 176.519 -0.133 0.000 1.106 530 W CA -1.327 55.973 57.345 -0.075 0.000 1.262 530 W CB 1.130 30.594 29.460 0.006 0.000 1.233 530 W HN 0.658 nan 8.180 nan 0.000 0.447 531 C N 5.599 124.311 119.300 -0.980 0.000 2.415 531 C HA 0.156 4.616 4.460 0.000 0.000 0.369 531 C C 0.447 175.078 174.990 -0.600 0.000 1.279 531 C CA -0.238 58.270 59.018 -0.850 0.000 1.886 531 C CB 0.360 27.356 27.740 -1.240 0.000 2.468 531 C HN 0.558 nan 8.230 nan 0.000 0.553 532 E N 1.442 121.775 120.200 0.222 0.000 2.200 532 E HA 0.603 4.953 4.350 0.000 0.000 0.283 532 E C 0.508 177.368 176.600 0.433 0.000 1.015 532 E CA 1.006 57.574 56.400 0.279 0.000 0.819 532 E CB 0.614 30.493 29.700 0.299 0.000 1.081 532 E HN 1.015 nan 8.360 nan 0.000 0.397 533 G N 2.239 111.278 108.800 0.400 0.000 2.247 533 G HA2 0.140 4.100 3.960 0.000 0.000 0.229 533 G HA3 0.140 4.100 3.960 0.000 0.000 0.229 533 G C -0.997 173.907 174.900 0.007 0.000 1.345 533 G CA -0.226 45.028 45.100 0.257 0.000 1.100 533 G HN 0.632 nan 8.290 nan 0.000 0.473 534 S N -0.912 114.517 115.700 -0.452 0.000 2.618 534 S HA 0.796 5.266 4.470 0.000 0.000 0.277 534 S C 0.124 174.102 174.600 -1.036 0.000 1.138 534 S CA 0.081 57.852 58.200 -0.716 0.000 0.844 534 S CB 1.523 64.365 63.200 -0.596 0.000 1.127 534 S HN 1.888 nan 8.310 nan 0.000 0.474 535 S N 0.661 115.900 115.700 -0.768 0.000 2.593 535 S HA 0.297 4.767 4.470 0.000 0.000 0.269 535 S C 1.066 175.595 174.600 -0.118 0.000 1.334 535 S CA -0.611 57.267 58.200 -0.537 0.000 1.015 535 S CB 0.192 63.213 63.200 -0.297 0.000 0.912 535 S HN 0.623 nan 8.310 nan 0.000 0.541 536 L N 1.273 122.443 121.223 -0.088 0.000 2.127 536 L HA -0.029 4.311 4.340 0.000 0.000 0.211 536 L C 2.079 178.978 176.870 0.049 0.000 1.089 536 L CA 1.832 56.677 54.840 0.009 0.000 0.757 536 L CB -1.379 40.651 42.059 -0.049 0.000 0.899 536 L HN 0.900 nan 8.230 nan 0.000 0.434 537 Y N -0.833 119.426 120.300 -0.068 0.000 2.114 537 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 537 Y C 2.858 178.718 175.900 -0.065 0.000 1.143 537 Y CA 2.284 60.364 58.100 -0.032 0.000 1.135 537 Y CB -0.583 37.908 38.460 0.051 0.000 0.980 537 Y HN 0.403 nan 8.280 nan 0.000 0.499 538 H N -0.646 118.448 119.070 0.039 0.000 2.319 538 H HA -0.207 4.349 4.556 0.000 0.000 0.299 538 H C 2.145 177.331 175.328 -0.237 0.000 1.092 538 H CA 2.337 58.319 56.048 -0.111 0.000 1.302 538 H CB -0.396 29.297 29.762 -0.115 0.000 1.373 538 H HN 0.504 nan 8.280 nan 0.000 0.497 539 H N -0.300 118.746 119.070 -0.041 0.000 2.319 539 H HA -0.123 4.433 4.556 0.000 0.000 0.299 539 H C 2.422 177.622 175.328 -0.215 0.000 1.092 539 H CA 1.320 57.324 56.048 -0.074 0.000 1.302 539 H CB 0.157 29.981 29.762 0.104 0.000 1.373 539 H HN 0.254 nan 8.280 nan 0.000 0.497 540 L N 0.079 121.185 121.223 -0.196 0.000 2.068 540 L HA -0.117 4.223 4.340 0.000 0.000 0.204 540 L C 1.999 178.583 176.870 -0.477 0.000 1.076 540 L CA 1.679 56.272 54.840 -0.411 0.000 0.753 540 L CB -0.756 40.891 42.059 -0.688 0.000 0.910 540 L HN 0.403 nan 8.230 nan 0.000 0.439 541 H N -2.735 116.148 119.070 -0.311 0.000 2.827 541 H HA 0.329 4.885 4.556 0.000 0.000 0.269 541 H C 1.936 177.045 175.328 -0.366 0.000 1.031 541 H CA 0.184 56.020 56.048 -0.352 0.000 1.202 541 H CB 1.121 30.598 29.762 -0.475 0.000 1.511 541 H HN 0.249 nan 8.280 nan 0.000 0.517 542 I N 0.778 121.117 120.570 -0.385 0.000 3.341 542 I HA -0.018 4.152 4.170 0.000 0.000 0.243 542 I C 2.043 177.948 176.117 -0.355 0.000 1.094 542 I CA 0.401 61.461 61.300 -0.400 0.000 1.507 542 I CB 0.241 37.842 38.000 -0.665 0.000 1.441 542 I HN -0.004 nan 8.210 nan 0.000 0.465 543 I N -1.161 119.143 120.570 -0.444 0.000 3.735 543 I HA 0.179 4.349 4.170 0.000 0.000 0.310 543 I C -0.307 175.696 176.117 -0.190 0.000 1.270 543 I CA 0.049 61.192 61.300 -0.262 0.000 1.207 543 I CB -0.569 37.304 38.000 -0.212 0.000 1.013 543 I HN 0.226 nan 8.210 nan 0.000 0.452 544 E N 2.507 122.589 120.200 -0.197 0.000 2.272 544 E HA -0.167 4.183 4.350 0.000 0.000 0.160 544 E C -0.452 176.048 176.600 -0.166 0.000 1.627 544 E CA 0.468 56.775 56.400 -0.155 0.000 0.641 544 E CB -1.028 28.605 29.700 -0.112 0.000 1.060 544 E HN 0.503 nan 8.360 nan 0.000 0.324 545 T N 2.420 116.847 114.554 -0.212 0.000 2.856 545 T HA 0.184 4.534 4.350 0.000 0.000 0.292 545 T C 0.465 174.895 174.700 -0.450 0.000 0.980 545 T CA -0.418 61.472 62.100 -0.350 0.000 1.091 545 T CB 0.895 69.482 68.868 -0.469 0.000 0.936 545 T HN 0.101 nan 8.240 nan 0.000 0.503 546 K N 3.703 123.875 120.400 -0.380 0.000 2.300 546 K HA 0.284 4.604 4.320 0.000 0.000 0.264 546 K C -0.570 175.870 176.600 -0.267 0.000 1.083 546 K CA -0.207 55.926 56.287 -0.258 0.000 0.958 546 K CB 0.434 32.852 32.500 -0.138 0.000 1.318 546 K HN 0.481 nan 8.250 nan 0.000 0.448 547 F N 1.272 121.184 119.950 -0.063 0.000 2.403 547 F HA 0.112 4.639 4.527 0.000 0.000 0.320 547 F C 1.311 177.077 175.800 -0.057 0.000 1.176 547 F CA -0.383 57.575 58.000 -0.070 0.000 1.206 547 F CB 0.674 39.619 39.000 -0.092 0.000 1.235 547 F HN 0.335 nan 8.300 nan 0.000 0.565 548 E N 0.556 120.860 120.200 0.173 0.000 2.318 548 E HA 0.084 4.434 4.350 0.000 0.000 0.265 548 E C 0.744 177.378 176.600 0.055 0.000 1.069 548 E CA -0.667 55.778 56.400 0.075 0.000 0.893 548 E CB 0.981 30.710 29.700 0.049 0.000 1.076 548 E HN 0.536 nan 8.360 nan 0.000 0.414 549 M N 1.697 121.311 119.600 0.024 0.000 2.149 549 M HA -0.131 4.349 4.480 0.000 0.000 0.261 549 M C 1.486 177.783 176.300 -0.004 0.000 1.064 549 M CA 1.606 56.909 55.300 0.005 0.000 1.102 549 M CB -0.204 32.394 32.600 -0.002 0.000 1.369 549 M HN 0.629 nan 8.290 nan 0.000 0.408 550 I N -0.771 119.799 120.570 -0.000 0.000 2.286 550 I HA -0.282 3.888 4.170 0.000 0.000 0.248 550 I C 2.232 178.334 176.117 -0.024 0.000 1.115 550 I CA 1.076 62.371 61.300 -0.008 0.000 1.392 550 I CB -0.491 37.507 38.000 -0.002 0.000 1.065 550 I HN 0.236 nan 8.210 nan 0.000 0.418 551 K N 1.499 121.886 120.400 -0.022 0.000 2.025 551 K HA -0.093 4.227 4.320 0.000 0.000 0.207 551 K C 1.954 178.457 176.600 -0.163 0.000 1.049 551 K CA 1.498 57.741 56.287 -0.074 0.000 0.933 551 K CB -0.453 32.041 32.500 -0.009 0.000 0.714 551 K HN 0.189 nan 8.250 nan 0.000 0.438 552 L N 0.212 121.360 121.223 -0.125 0.000 2.012 552 L HA -0.173 4.167 4.340 0.000 0.000 0.210 552 L C 2.381 179.184 176.870 -0.111 0.000 1.073 552 L CA 1.465 56.212 54.840 -0.155 0.000 0.748 552 L CB -0.453 41.563 42.059 -0.071 0.000 0.891 552 L HN 0.163 nan 8.230 nan 0.000 0.431 553 I N -0.036 120.497 120.570 -0.062 0.000 2.286 553 I HA -0.308 3.862 4.170 0.000 0.000 0.248 553 I C 2.212 178.313 176.117 -0.026 0.000 1.115 553 I CA 1.514 62.796 61.300 -0.031 0.000 1.392 553 I CB -0.352 37.640 38.000 -0.013 0.000 1.065 553 I HN 0.345 nan 8.210 nan 0.000 0.418 554 D N 1.370 121.740 120.400 -0.050 0.000 2.117 554 D HA -0.156 4.484 4.640 0.000 0.000 0.198 554 D C 2.143 178.409 176.300 -0.057 0.000 0.982 554 D CA 1.329 55.302 54.000 -0.045 0.000 0.828 554 D CB -0.044 40.722 40.800 -0.057 0.000 0.967 554 D HN 0.299 nan 8.370 nan 0.000 0.464 555 I N 0.353 120.850 120.570 -0.120 0.000 2.361 555 I HA -0.214 3.956 4.170 0.000 0.000 0.251 555 I C 2.415 178.511 176.117 -0.034 0.000 1.133 555 I CA 0.956 62.177 61.300 -0.132 0.000 1.413 555 I CB -0.331 37.508 38.000 -0.268 0.000 1.073 555 I HN 0.072 nan 8.210 nan 0.000 0.424 556 A N 0.719 123.535 122.820 -0.007 0.000 1.898 556 A HA -0.202 4.118 4.320 0.000 0.000 0.216 556 A C 2.475 180.185 177.584 0.210 0.000 1.181 556 A CA 1.308 53.411 52.037 0.110 0.000 0.620 556 A CB -0.555 18.485 19.000 0.066 0.000 0.819 556 A HN 0.301 nan 8.150 nan 0.000 0.442 557 R N -0.375 120.191 120.500 0.111 0.000 2.081 557 R HA -0.164 4.176 4.340 0.000 0.000 0.235 557 R C 2.326 178.667 176.300 0.069 0.000 1.131 557 R CA 1.804 57.960 56.100 0.094 0.000 0.960 557 R CB -0.273 30.057 30.300 0.051 0.000 0.856 557 R HN 0.705 nan 8.270 nan 0.000 0.436 558 Q N -0.884 118.946 119.800 0.050 0.000 2.079 558 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 558 Q C 1.990 178.007 176.000 0.027 0.000 0.974 558 Q CA 1.993 57.817 55.803 0.036 0.000 0.840 558 Q CB -0.008 28.744 28.738 0.022 0.000 0.898 558 Q HN 0.366 nan 8.270 nan 0.000 0.430 559 T N 1.206 115.803 114.554 0.072 0.000 2.746 559 T HA -0.163 4.187 4.350 0.000 0.000 0.267 559 T C 1.971 176.636 174.700 -0.058 0.000 1.039 559 T CA 1.276 63.424 62.100 0.079 0.000 1.142 559 T CB -0.317 68.706 68.868 0.257 0.000 0.866 559 T HN 0.390 nan 8.240 nan 0.000 0.444 560 A N 1.121 123.937 122.820 -0.008 0.000 1.908 560 A HA -0.194 4.126 4.320 0.000 0.000 0.218 560 A C 2.290 179.710 177.584 -0.274 0.000 1.181 560 A CA 1.871 53.750 52.037 -0.263 0.000 0.627 560 A CB -0.781 18.181 19.000 -0.063 0.000 0.818 560 A HN 0.507 nan 8.150 nan 0.000 0.445 561 Q N -0.892 118.827 119.800 -0.134 0.000 2.084 561 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 561 Q C 2.150 177.967 176.000 -0.304 0.000 0.978 561 Q CA 1.591 57.320 55.803 -0.123 0.000 0.844 561 Q CB -0.480 28.265 28.738 0.013 0.000 0.898 561 Q HN 0.669 nan 8.270 nan 0.000 0.426 562 G N 0.127 108.744 108.800 -0.305 0.000 2.433 562 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 562 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 562 G C 1.282 175.924 174.900 -0.430 0.000 1.186 562 G CA 0.864 45.732 45.100 -0.386 0.000 0.779 562 G HN 0.199 nan 8.290 nan 0.000 0.543 563 M N 0.892 120.112 119.600 -0.634 0.000 2.159 563 M HA -0.036 4.444 4.480 0.000 0.000 0.263 563 M C 2.033 177.721 176.300 -1.020 0.000 1.063 563 M CA 1.280 55.946 55.300 -1.057 0.000 1.110 563 M CB -1.073 30.284 32.600 -2.072 0.000 1.374 563 M HN 0.264 nan 8.290 nan 0.000 0.411 564 D N -0.624 119.336 120.400 -0.732 0.000 2.149 564 D HA -0.228 4.413 4.640 0.000 0.000 0.198 564 D C 1.937 178.087 176.300 -0.251 0.000 0.990 564 D CA 1.210 55.000 54.000 -0.351 0.000 0.839 564 D CB -0.121 40.585 40.800 -0.156 0.000 0.948 564 D HN 0.394 nan 8.370 nan 0.000 0.460 565 Y N 0.656 120.715 120.300 -0.402 0.000 2.133 565 Y HA -0.048 4.502 4.550 0.000 0.000 0.287 565 Y C 2.064 177.825 175.900 -0.232 0.000 1.134 565 Y CA 1.419 59.329 58.100 -0.316 0.000 1.133 565 Y CB -0.425 37.718 38.460 -0.529 0.000 0.987 565 Y HN -0.021 nan 8.280 nan 0.000 0.502 566 L N -0.551 120.523 121.223 -0.248 0.000 2.043 566 L HA -0.331 4.009 4.340 0.000 0.000 0.212 566 L C 2.468 179.246 176.870 -0.154 0.000 1.075 566 L CA 2.033 56.745 54.840 -0.213 0.000 0.752 566 L CB -0.874 41.117 42.059 -0.114 0.000 0.891 566 L HN 0.418 nan 8.230 nan 0.000 0.432 567 H N -0.945 117.907 119.070 -0.363 0.000 2.387 567 H HA -0.112 4.444 4.556 0.000 0.000 0.299 567 H C 2.307 177.371 175.328 -0.440 0.000 1.090 567 H CA 0.624 56.325 56.048 -0.577 0.000 1.332 567 H CB 0.144 29.391 29.762 -0.859 0.000 1.386 567 H HN 0.412 nan 8.280 nan 0.000 0.516 568 A N 1.257 123.944 122.820 -0.222 0.000 1.972 568 A HA -0.126 4.194 4.320 0.000 0.000 0.219 568 A C 1.865 179.343 177.584 -0.177 0.000 1.169 568 A CA 1.147 53.076 52.037 -0.182 0.000 0.635 568 A CB -0.028 18.862 19.000 -0.182 0.000 0.810 568 A HN 0.150 nan 8.150 nan 0.000 0.446 569 K N 0.491 120.731 120.400 -0.265 0.000 2.504 569 K HA 0.164 4.484 4.320 0.000 0.000 0.199 569 K C 0.128 176.683 176.600 -0.076 0.000 1.028 569 K CA 0.496 56.655 56.287 -0.213 0.000 1.164 569 K CB -0.214 32.085 32.500 -0.335 0.000 0.877 569 K HN 0.386 nan 8.250 nan 0.000 0.508 570 S N 0.781 116.489 115.700 0.013 0.000 3.631 570 S HA -0.169 4.301 4.470 0.000 0.000 0.366 570 S C 0.034 174.723 174.600 0.148 0.000 0.993 570 S CA 0.487 58.789 58.200 0.170 0.000 1.167 570 S CB -1.492 61.766 63.200 0.096 0.000 0.909 570 S HN 0.355 nan 8.310 nan 0.000 0.478 571 I N 1.103 121.765 120.570 0.153 0.000 2.436 571 I HA 0.499 4.669 4.170 0.000 0.000 0.289 571 I C 0.076 176.351 176.117 0.264 0.000 1.010 571 I CA -0.691 60.679 61.300 0.116 0.000 1.098 571 I CB 1.650 39.651 38.000 0.001 0.000 1.266 571 I HN 0.155 nan 8.210 nan 0.000 0.434 572 I N 5.237 125.932 120.570 0.208 0.000 2.354 572 I HA 0.200 4.370 4.170 0.000 0.000 0.292 572 I C 1.208 177.437 176.117 0.187 0.000 0.989 572 I CA -0.524 60.945 61.300 0.280 0.000 1.188 572 I CB 1.450 39.556 38.000 0.176 0.000 1.342 572 I HN 0.671 nan 8.210 nan 0.000 0.457 573 H N 6.925 126.099 119.070 0.174 0.000 2.276 573 H HA -0.021 4.535 4.556 0.000 0.000 0.301 573 H C 1.096 176.441 175.328 0.029 0.000 1.073 573 H CA 2.018 58.113 56.048 0.078 0.000 1.311 573 H CB 0.427 30.241 29.762 0.087 0.000 1.379 573 H HN 0.605 nan 8.280 nan 0.000 0.494 574 R N -1.076 119.607 120.500 0.303 0.000 3.653 574 R HA -0.186 4.154 4.340 0.000 0.000 0.485 574 R C -0.312 176.115 176.300 0.212 0.000 0.840 574 R CA 1.277 57.465 56.100 0.147 0.000 1.409 574 R CB -1.525 28.592 30.300 -0.305 0.000 2.089 574 R HN 0.371 nan 8.270 nan 0.000 0.482 575 D N 0.056 120.623 120.400 0.278 0.000 2.996 575 D HA 0.126 4.766 4.640 0.000 0.000 0.343 575 D C -0.985 175.233 176.300 -0.136 0.000 1.574 575 D CA -0.411 53.673 54.000 0.140 0.000 0.773 575 D CB 0.402 41.288 40.800 0.144 0.000 1.241 575 D HN 0.073 nan 8.370 nan 0.000 0.469 576 L N 2.269 123.307 121.223 -0.308 0.000 2.477 576 L HA 0.319 4.659 4.340 0.000 0.000 0.272 576 L C -0.230 176.431 176.870 -0.348 0.000 1.157 576 L CA 0.828 55.358 54.840 -0.517 0.000 0.889 576 L CB -0.255 41.649 42.059 -0.259 0.000 1.158 576 L HN 0.180 nan 8.230 nan 0.000 0.473 577 K N 1.145 121.245 120.400 -0.498 0.000 2.579 577 K HA 0.377 4.697 4.320 0.000 0.000 0.284 577 K C 0.564 176.816 176.600 -0.580 0.000 0.990 577 K CA -0.167 55.552 56.287 -0.946 0.000 0.880 577 K CB 0.866 32.413 32.500 -1.589 0.000 1.488 577 K HN 0.312 nan 8.250 nan 0.000 0.425 578 S N -0.182 115.249 115.700 -0.448 0.000 2.420 578 S HA -0.270 4.200 4.470 0.000 0.000 0.237 578 S C 1.347 175.878 174.600 -0.115 0.000 1.023 578 S CA 1.778 59.931 58.200 -0.077 0.000 0.991 578 S CB -0.704 62.648 63.200 0.252 0.000 0.792 578 S HN 0.745 nan 8.310 nan 0.000 0.488 579 N N 1.194 119.719 118.700 -0.293 0.000 2.512 579 N HA 0.029 4.769 4.740 0.000 0.000 0.183 579 N C 0.488 175.840 175.510 -0.262 0.000 1.073 579 N CA 0.524 53.405 53.050 -0.283 0.000 0.911 579 N CB -0.046 38.161 38.487 -0.467 0.000 0.964 579 N HN 0.348 nan 8.380 nan 0.000 0.447 580 N N 0.332 118.904 118.700 -0.214 0.000 2.214 580 N HA 0.131 4.871 4.740 0.000 0.000 0.214 580 N C -0.948 174.545 175.510 -0.028 0.000 1.132 580 N CA 0.078 53.105 53.050 -0.039 0.000 0.856 580 N CB 0.859 39.395 38.487 0.081 0.000 1.020 580 N HN 0.159 nan 8.380 nan 0.000 0.509 581 I N 1.250 121.744 120.570 -0.126 0.000 2.359 581 I HA 0.274 4.444 4.170 0.000 0.000 0.284 581 I C -0.410 175.646 176.117 -0.103 0.000 1.018 581 I CA -0.654 60.615 61.300 -0.051 0.000 1.173 581 I CB 0.033 38.000 38.000 -0.054 0.000 1.326 581 I HN -0.145 nan 8.210 nan 0.000 0.462 582 F N 6.582 126.428 119.950 -0.173 0.000 2.408 582 F HA 0.428 4.955 4.527 0.000 0.000 0.344 582 F C 0.110 175.887 175.800 -0.039 0.000 1.112 582 F CA -0.536 57.358 58.000 -0.178 0.000 1.096 582 F CB 1.235 40.117 39.000 -0.197 0.000 1.129 582 F HN 0.240 nan 8.300 nan 0.000 0.486 583 L N 6.805 127.901 121.223 -0.211 0.000 2.389 583 L HA 0.160 4.500 4.340 0.000 0.000 0.265 583 L C 0.263 177.250 176.870 0.195 0.000 1.167 583 L CA -0.287 54.536 54.840 -0.027 0.000 1.045 583 L CB -0.357 41.600 42.059 -0.169 0.000 1.351 583 L HN 0.599 nan 8.230 nan 0.000 0.419 584 H N 4.383 123.613 119.070 0.267 0.000 3.107 584 H HA -0.086 4.470 4.556 0.000 0.000 0.301 584 H C 0.296 175.711 175.328 0.145 0.000 0.981 584 H CA 0.150 56.357 56.048 0.264 0.000 1.443 584 H CB 0.431 30.290 29.762 0.160 0.000 1.479 584 H HN 0.596 nan 8.280 nan 0.000 0.564 585 E N 3.249 123.427 120.200 -0.036 0.000 2.440 585 E HA -0.256 4.094 4.350 0.000 0.000 0.246 585 E C -0.353 176.243 176.600 -0.008 0.000 1.165 585 E CA 0.914 57.262 56.400 -0.087 0.000 0.726 585 E CB -0.890 28.659 29.700 -0.252 0.000 1.271 585 E HN 0.857 nan 8.360 nan 0.000 0.397 586 D N -1.692 118.733 120.400 0.043 0.000 2.811 586 D HA -0.229 4.411 4.640 0.000 0.000 0.231 586 D C -0.038 176.253 176.300 -0.015 0.000 1.157 586 D CA 1.693 55.702 54.000 0.015 0.000 0.716 586 D CB -0.950 39.887 40.800 0.062 0.000 1.077 586 D HN 0.456 nan 8.370 nan 0.000 0.428 587 L N -1.617 119.594 121.223 -0.020 0.000 2.949 587 L HA 0.344 4.684 4.340 0.000 0.000 0.258 587 L C -1.434 175.439 176.870 0.005 0.000 0.941 587 L CA 0.080 54.904 54.840 -0.027 0.000 1.053 587 L CB 1.643 43.688 42.059 -0.023 0.000 1.550 587 L HN 0.056 nan 8.230 nan 0.000 0.493 588 T N 3.046 117.607 114.554 0.012 0.000 1.520 588 T HA -0.036 4.314 4.350 0.000 0.000 0.673 588 T C -0.443 174.315 174.700 0.096 0.000 0.949 588 T CA -0.067 62.068 62.100 0.060 0.000 3.556 588 T CB -0.723 68.212 68.868 0.111 0.000 2.072 588 T HN 0.554 nan 8.240 nan 0.000 0.456 589 V N 4.881 124.831 119.914 0.059 0.000 2.686 589 V HA 0.483 4.603 4.120 0.000 0.000 0.295 589 V C 0.473 176.632 176.094 0.108 0.000 1.055 589 V CA 0.013 62.355 62.300 0.070 0.000 1.050 589 V CB 1.210 33.052 31.823 0.030 0.000 0.984 589 V HN 0.600 nan 8.190 nan 0.000 0.482 590 K N 5.382 125.874 120.400 0.152 0.000 2.604 590 K HA 0.532 4.852 4.320 0.000 0.000 0.247 590 K C -0.890 175.835 176.600 0.208 0.000 0.956 590 K CA -0.298 56.082 56.287 0.156 0.000 0.896 590 K CB 2.104 34.694 32.500 0.149 0.000 1.131 590 K HN 0.494 nan 8.250 nan 0.000 0.440 591 I N 1.319 121.983 120.570 0.156 0.000 2.472 591 I HA 0.506 4.676 4.170 0.000 0.000 0.290 591 I C 0.915 177.181 176.117 0.248 0.000 1.016 591 I CA -0.041 61.378 61.300 0.198 0.000 1.348 591 I CB 1.541 39.611 38.000 0.117 0.000 1.417 591 I HN 0.707 nan 8.210 nan 0.000 0.521 592 G N 3.808 112.839 108.800 0.385 0.000 2.490 592 G HA2 0.172 4.132 3.960 0.000 0.000 0.308 592 G HA3 0.172 4.132 3.960 0.000 0.000 0.308 592 G C -2.036 173.036 174.900 0.287 0.000 1.286 592 G CA -0.376 44.837 45.100 0.189 0.000 0.825 592 G HN 0.434 nan 8.290 nan 0.000 0.479 593 D N 0.237 120.636 120.400 -0.001 0.000 2.432 593 D HA 0.402 5.042 4.640 0.000 0.000 0.265 593 D C -0.138 176.162 176.300 -0.000 0.000 1.160 593 D CA -0.527 53.529 54.000 0.093 0.000 0.911 593 D CB 0.511 41.293 40.800 -0.031 0.000 1.052 593 D HN 0.098 nan 8.370 nan 0.000 0.508 594 F N 0.668 120.629 119.950 0.019 0.000 2.725 594 F HA 0.251 4.778 4.527 0.000 0.000 0.303 594 F C 1.777 177.579 175.800 0.004 0.000 1.167 594 F CA -0.366 57.639 58.000 0.009 0.000 1.403 594 F CB 0.063 39.080 39.000 0.028 0.000 1.077 594 F HN 0.179 nan 8.300 nan 0.000 0.537 595 G N -0.035 108.850 108.800 0.142 0.000 2.444 595 G HA2 0.470 4.431 3.960 0.000 0.000 0.268 595 G HA3 0.470 4.431 3.960 0.000 0.000 0.268 595 G C 0.425 175.367 174.900 0.070 0.000 1.203 595 G CA -0.303 44.849 45.100 0.087 0.000 0.835 595 G HN 0.334 nan 8.290 nan 0.000 0.543 596 L N 1.142 122.413 121.223 0.080 0.000 3.017 596 L HA 0.186 4.526 4.340 0.000 0.000 0.265 596 L C 2.696 179.655 176.870 0.149 0.000 1.128 596 L CA 0.552 55.452 54.840 0.099 0.000 0.984 596 L CB 0.051 42.159 42.059 0.082 0.000 1.464 596 L HN 0.611 nan 8.230 nan 0.000 0.556 597 A N 0.949 123.845 122.820 0.126 0.000 1.851 597 A HA -0.135 4.185 4.320 0.000 0.000 0.216 597 A C 1.718 179.431 177.584 0.215 0.000 1.195 597 A CA 2.287 54.420 52.037 0.161 0.000 0.622 597 A CB -1.034 18.031 19.000 0.107 0.000 0.831 597 A HN 0.452 nan 8.150 nan 0.000 0.444 598 T N -2.949 111.648 114.554 0.072 0.000 2.885 598 T HA 0.445 4.795 4.350 0.000 0.000 0.356 598 T C 0.502 175.008 174.700 -0.323 0.000 1.137 598 T CA -0.015 62.027 62.100 -0.098 0.000 1.014 598 T CB 0.020 68.838 68.868 -0.083 0.000 1.410 598 T HN 0.328 nan 8.240 nan 0.000 0.532 613 S N -0.083 115.666 115.700 0.081 0.000 2.572 613 S HA 0.645 5.115 4.470 0.000 0.000 0.262 613 S C 0.814 175.465 174.600 0.084 0.000 1.375 613 S CA 0.820 59.069 58.200 0.082 0.000 0.996 613 S CB -0.157 63.094 63.200 0.084 0.000 0.892 613 S HN 2.649 nan 8.310 nan 0.000 0.562 614 G N 0.033 108.892 108.800 0.099 0.000 2.657 614 G HA2 0.510 4.471 3.960 0.000 0.000 0.303 614 G HA3 0.510 4.471 3.960 0.000 0.000 0.303 614 G C -0.560 174.437 174.900 0.162 0.000 1.457 614 G CA 0.164 45.336 45.100 0.120 0.000 0.982 614 G HN 1.369 nan 8.290 nan 0.000 0.583 615 S N 2.124 117.947 115.700 0.206 0.000 3.363 615 S HA 0.274 4.744 4.470 0.000 0.000 0.267 615 S C 1.323 176.162 174.600 0.399 0.000 1.288 615 S CA -0.563 57.846 58.200 0.349 0.000 0.948 615 S CB 0.566 63.951 63.200 0.310 0.000 1.397 615 S HN 0.395 nan 8.310 nan 0.000 0.493 616 I N 2.289 123.022 120.570 0.273 0.000 2.226 616 I HA -0.153 4.017 4.170 0.000 0.000 0.245 616 I C 2.228 178.452 176.117 0.179 0.000 1.100 616 I CA 1.141 62.558 61.300 0.195 0.000 1.374 616 I CB -0.631 37.446 38.000 0.129 0.000 1.057 616 I HN 0.595 nan 8.210 nan 0.000 0.413 617 L N -1.237 120.030 121.223 0.073 0.000 2.189 617 L HA -0.225 4.115 4.340 0.000 0.000 0.214 617 L C 1.759 178.446 176.870 -0.305 0.000 1.097 617 L CA 1.159 55.845 54.840 -0.256 0.000 0.764 617 L CB -0.617 40.942 42.059 -0.834 0.000 0.900 617 L HN 0.465 nan 8.230 nan 0.000 0.436 618 W N -0.836 120.569 121.300 0.175 0.000 3.220 618 W HA 0.263 4.923 4.660 0.000 0.000 0.328 618 W C 0.527 177.233 176.519 0.313 0.000 1.205 618 W CA -0.471 57.006 57.345 0.220 0.000 1.773 618 W CB 0.033 29.586 29.460 0.155 0.000 1.086 618 W HN 0.094 nan 8.180 nan 0.000 0.622 619 M N 0.877 120.701 119.600 0.374 0.000 2.162 619 M HA 0.356 4.836 4.480 0.000 0.000 0.356 619 M C 0.711 176.936 176.300 -0.126 0.000 1.303 619 M CA -0.148 55.263 55.300 0.184 0.000 1.116 619 M CB 1.093 33.756 32.600 0.105 0.000 1.632 619 M HN -0.239 nan 8.290 nan 0.000 0.469 620 A N 5.415 128.026 122.820 -0.349 0.000 2.425 620 A HA 0.257 4.577 4.320 0.000 0.000 0.242 620 A C -1.804 175.443 177.584 -0.562 0.000 1.077 620 A CA -1.151 50.302 52.037 -0.973 0.000 0.781 620 A CB -0.345 18.329 19.000 -0.543 0.000 1.020 620 A HN 0.620 nan 8.150 nan 0.000 0.494 621 P HA -0.236 nan 4.420 nan 0.000 0.215 621 P C 1.396 178.542 177.300 -0.256 0.000 1.157 621 P CA 1.787 64.690 63.100 -0.328 0.000 0.874 621 P CB 0.055 31.589 31.700 -0.277 0.000 0.790 622 E N -0.224 119.832 120.200 -0.240 0.000 2.265 622 E HA -0.110 4.240 4.350 0.000 0.000 0.196 622 E C 1.623 178.093 176.600 -0.217 0.000 0.996 622 E CA 1.375 57.658 56.400 -0.195 0.000 0.832 622 E CB -1.105 28.496 29.700 -0.164 0.000 0.756 622 E HN 0.137 nan 8.360 nan 0.000 0.491 623 V N 1.321 121.079 119.914 -0.260 0.000 2.599 623 V HA -0.078 4.042 4.120 0.000 0.000 0.245 623 V C 2.572 178.549 176.094 -0.195 0.000 1.046 623 V CA 0.810 62.928 62.300 -0.302 0.000 1.065 623 V CB -0.367 31.236 31.823 -0.367 0.000 0.703 623 V HN 0.149 nan 8.190 nan 0.000 0.464 624 I N -0.390 120.081 120.570 -0.166 0.000 2.286 624 I HA -0.190 3.980 4.170 0.000 0.000 0.248 624 I C 2.466 178.522 176.117 -0.101 0.000 1.115 624 I CA 1.300 62.533 61.300 -0.110 0.000 1.392 624 I CB -0.100 37.827 38.000 -0.121 0.000 1.065 624 I HN 0.305 nan 8.210 nan 0.000 0.418 625 R N 0.103 120.526 120.500 -0.129 0.000 0.578 625 R HA 0.109 4.449 4.340 0.000 0.000 0.048 625 R C 0.314 176.565 176.300 -0.082 0.000 0.480 625 R CA 0.559 56.597 56.100 -0.105 0.000 2.166 625 R CB 0.059 30.285 30.300 -0.123 0.000 0.498 625 R HN 0.023 nan 8.270 nan 0.000 0.803 626 M N 0.866 120.417 119.600 -0.081 0.000 5.341 626 M HA 0.081 4.561 4.480 0.000 0.000 0.627 626 M C -1.052 175.211 176.300 -0.063 0.000 2.350 626 M CA -0.006 55.255 55.300 -0.065 0.000 0.338 626 M CB 0.749 33.327 32.600 -0.037 0.000 2.290 626 M HN 0.427 nan 8.290 nan 0.000 0.675 627 Q N 1.044 120.794 119.800 -0.083 0.000 2.722 627 Q HA 0.052 4.392 4.340 0.000 0.000 0.214 627 Q C -0.194 175.775 176.000 -0.052 0.000 1.109 627 Q CA 0.251 56.012 55.803 -0.070 0.000 1.066 627 Q CB 0.766 29.452 28.738 -0.086 0.000 1.290 627 Q HN 0.572 nan 8.270 nan 0.000 0.620 628 D N 1.410 121.785 120.400 -0.042 0.000 2.586 628 D HA -0.091 4.549 4.640 0.000 0.000 0.234 628 D C 0.362 176.650 176.300 -0.020 0.000 1.132 628 D CA 0.469 54.452 54.000 -0.028 0.000 0.860 628 D CB 0.365 41.149 40.800 -0.027 0.000 1.159 628 D HN 0.633 nan 8.370 nan 0.000 0.490 629 K N 1.763 122.158 120.400 -0.008 0.000 4.168 629 K HA -0.403 3.917 4.320 0.000 0.000 0.344 629 K C 0.474 177.094 176.600 0.034 0.000 0.700 629 K CA 2.454 58.747 56.287 0.010 0.000 1.228 629 K CB -0.996 31.508 32.500 0.006 0.000 1.018 629 K HN 0.624 nan 8.250 nan 0.000 0.714 630 N N 1.392 120.112 118.700 0.033 0.000 2.589 630 N HA 0.179 4.919 4.740 0.000 0.000 0.232 630 N C -2.292 173.233 175.510 0.026 0.000 1.015 630 N CA -1.689 51.411 53.050 0.084 0.000 0.931 630 N CB 1.388 39.915 38.487 0.068 0.000 1.150 630 N HN -0.022 nan 8.380 nan 0.000 0.512 631 P HA 0.035 nan 4.420 nan 0.000 0.235 631 P C -0.637 176.526 177.300 -0.228 0.000 1.177 631 P CA 0.496 63.475 63.100 -0.201 0.000 0.785 631 P CB 0.089 31.586 31.700 -0.339 0.000 0.885 632 Y N 0.802 121.091 120.300 -0.019 0.000 2.397 632 Y HA 0.320 4.870 4.550 0.000 0.000 0.335 632 Y C 1.452 177.328 175.900 -0.039 0.000 1.213 632 Y CA 0.537 58.637 58.100 -0.001 0.000 1.391 632 Y CB 0.353 38.824 38.460 0.018 0.000 1.293 632 Y HN -0.046 nan 8.280 nan 0.000 0.557 633 S N 0.509 116.294 115.700 0.142 0.000 2.643 633 S HA 0.329 4.799 4.470 0.000 0.000 0.266 633 S C 0.012 174.670 174.600 0.097 0.000 1.130 633 S CA -1.091 57.097 58.200 -0.020 0.000 0.817 633 S CB 0.022 63.185 63.200 -0.062 0.000 1.107 633 S HN 0.555 nan 8.310 nan 0.000 0.471 634 F N 0.979 120.880 119.950 -0.083 0.000 2.154 634 F HA -0.190 4.337 4.527 0.000 0.000 0.301 634 F C 2.697 178.567 175.800 0.116 0.000 1.087 634 F CA 1.316 59.205 58.000 -0.186 0.000 1.274 634 F CB -0.217 38.594 39.000 -0.314 0.000 1.009 634 F HN 0.532 nan 8.300 nan 0.000 0.485 635 Q N 0.289 120.240 119.800 0.251 0.000 2.167 635 Q HA -0.153 4.188 4.340 0.000 0.000 0.202 635 Q C 2.395 178.535 176.000 0.233 0.000 0.970 635 Q CA 1.704 57.625 55.803 0.197 0.000 0.855 635 Q CB -0.537 28.267 28.738 0.110 0.000 0.911 635 Q HN 0.388 nan 8.270 nan 0.000 0.438 636 S N 0.213 116.044 115.700 0.218 0.000 2.382 636 S HA -0.181 4.289 4.470 0.000 0.000 0.228 636 S C 1.317 176.139 174.600 0.368 0.000 1.027 636 S CA 1.423 59.761 58.200 0.230 0.000 0.991 636 S CB -0.230 63.070 63.200 0.167 0.000 0.823 636 S HN 0.214 nan 8.310 nan 0.000 0.469 637 D N 1.270 121.938 120.400 0.446 0.000 2.149 637 D HA 0.034 4.674 4.640 0.000 0.000 0.201 637 D C 2.088 178.725 176.300 0.562 0.000 0.972 637 D CA 0.863 55.181 54.000 0.531 0.000 0.835 637 D CB -0.497 40.718 40.800 0.691 0.000 0.966 637 D HN 0.327 nan 8.370 nan 0.000 0.476 638 V N 0.567 120.752 119.914 0.452 0.000 2.392 638 V HA -0.273 3.847 4.120 0.000 0.000 0.249 638 V C 2.116 178.387 176.094 0.295 0.000 1.059 638 V CA 1.391 63.799 62.300 0.181 0.000 1.051 638 V CB -0.626 31.160 31.823 -0.061 0.000 0.658 638 V HN 0.232 nan 8.190 nan 0.000 0.455 639 Y N 1.261 121.685 120.300 0.206 0.000 2.145 639 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 639 Y C 2.428 178.467 175.900 0.232 0.000 1.145 639 Y CA 1.700 59.903 58.100 0.172 0.000 1.148 639 Y CB -0.524 38.012 38.460 0.126 0.000 0.981 639 Y HN 0.152 nan 8.280 nan 0.000 0.507 640 A N 0.064 123.169 122.820 0.475 0.000 1.883 640 A HA -0.278 4.042 4.320 0.000 0.000 0.217 640 A C 2.182 179.990 177.584 0.374 0.000 1.186 640 A CA 1.778 54.094 52.037 0.465 0.000 0.624 640 A CB -1.669 17.595 19.000 0.440 0.000 0.822 640 A HN 0.665 nan 8.150 nan 0.000 0.444 641 F N 1.317 121.417 119.950 0.250 0.000 2.202 641 F HA -0.099 4.428 4.527 0.000 0.000 0.301 641 F C 2.234 178.104 175.800 0.117 0.000 1.082 641 F CA 1.415 59.551 58.000 0.226 0.000 1.313 641 F CB -0.622 38.605 39.000 0.380 0.000 1.024 641 F HN 0.194 nan 8.300 nan 0.000 0.495 642 G N 0.728 109.540 108.800 0.020 0.000 2.418 642 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 642 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 642 G C 1.608 176.382 174.900 -0.211 0.000 1.158 642 G CA 0.952 45.951 45.100 -0.168 0.000 0.771 642 G HN 0.354 nan 8.290 nan 0.000 0.545 643 I N 0.959 121.416 120.570 -0.189 0.000 2.493 643 I HA -0.055 4.115 4.170 0.000 0.000 0.254 643 I C 2.811 178.974 176.117 0.077 0.000 1.160 643 I CA 0.531 61.744 61.300 -0.145 0.000 1.445 643 I CB -0.812 37.032 38.000 -0.260 0.000 1.086 643 I HN 0.029 nan 8.210 nan 0.000 0.433 644 V N 0.896 120.878 119.914 0.113 0.000 2.379 644 V HA -0.213 3.907 4.120 0.000 0.000 0.245 644 V C 2.577 178.622 176.094 -0.083 0.000 1.044 644 V CA 1.237 63.595 62.300 0.096 0.000 1.036 644 V CB -0.412 31.401 31.823 -0.015 0.000 0.664 644 V HN 0.299 nan 8.190 nan 0.000 0.453 645 L N -1.137 119.918 121.223 -0.280 0.000 2.079 645 L HA -0.248 4.092 4.340 0.000 0.000 0.210 645 L C 2.472 179.290 176.870 -0.086 0.000 1.081 645 L CA 2.045 56.741 54.840 -0.240 0.000 0.752 645 L CB -0.682 41.207 42.059 -0.284 0.000 0.896 645 L HN 0.429 nan 8.230 nan 0.000 0.433 646 Y N 1.161 121.366 120.300 -0.158 0.000 2.165 646 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 646 Y C 2.460 178.315 175.900 -0.076 0.000 1.155 646 Y CA 1.879 59.901 58.100 -0.129 0.000 1.164 646 Y CB -0.101 38.252 38.460 -0.180 0.000 0.978 646 Y HN 0.221 nan 8.280 nan 0.000 0.513 647 E N 0.048 120.276 120.200 0.048 0.000 2.072 647 E HA -0.203 4.147 4.350 0.000 0.000 0.191 647 E C 2.215 178.798 176.600 -0.028 0.000 0.985 647 E CA 1.540 57.977 56.400 0.061 0.000 0.801 647 E CB -0.356 29.504 29.700 0.267 0.000 0.750 647 E HN 0.482 nan 8.360 nan 0.000 0.452 648 L N -0.031 121.164 121.223 -0.047 0.000 2.083 648 L HA -0.184 4.156 4.340 0.000 0.000 0.209 648 L C 2.371 179.190 176.870 -0.086 0.000 1.083 648 L CA 0.797 55.598 54.840 -0.066 0.000 0.752 648 L CB -0.183 41.817 42.059 -0.098 0.000 0.899 648 L HN 0.181 nan 8.230 nan 0.000 0.433 649 M N -1.045 118.473 119.600 -0.137 0.000 2.388 649 M HA -0.062 4.418 4.480 0.000 0.000 0.265 649 M C 2.141 178.318 176.300 -0.205 0.000 1.088 649 M CA 1.593 56.803 55.300 -0.151 0.000 1.134 649 M CB -0.511 32.000 32.600 -0.148 0.000 1.384 649 M HN 0.369 nan 8.290 nan 0.000 0.447 650 T N -5.195 109.169 114.554 -0.317 0.000 2.969 650 T HA 0.406 4.756 4.350 0.000 0.000 0.250 650 T C 1.538 176.124 174.700 -0.189 0.000 1.021 650 T CA 0.510 62.408 62.100 -0.336 0.000 1.003 650 T CB -0.026 68.439 68.868 -0.672 0.000 1.040 650 T HN 0.440 nan 8.240 nan 0.000 0.492 651 G N 1.384 110.111 108.800 -0.122 0.000 2.153 651 G HA2 -0.217 3.743 3.960 0.000 0.000 0.252 651 G HA3 -0.217 3.743 3.960 0.000 0.000 0.252 651 G C -0.262 174.669 174.900 0.051 0.000 0.994 651 G CA 0.475 45.564 45.100 -0.019 0.000 0.698 651 G HN 0.760 nan 8.290 nan 0.000 0.521 652 Q N -1.395 118.408 119.800 0.004 0.000 2.544 652 Q HA 0.750 5.090 4.340 0.000 0.000 0.291 652 Q C -0.170 175.817 176.000 -0.021 0.000 1.068 652 Q CA -1.076 54.727 55.803 -0.000 0.000 0.785 652 Q CB 1.832 30.540 28.738 -0.051 0.000 1.481 652 Q HN 0.213 nan 8.270 nan 0.000 0.430 653 L N 1.647 122.751 121.223 -0.198 0.000 2.379 653 L HA 0.483 4.823 4.340 0.000 0.000 0.269 653 L C -2.183 174.589 176.870 -0.164 0.000 1.084 653 L CA -1.939 52.755 54.840 -0.243 0.000 0.802 653 L CB 0.755 42.592 42.059 -0.369 0.000 1.175 653 L HN 0.310 nan 8.230 nan 0.000 0.448 654 P HA 0.026 nan 4.420 nan 0.000 0.269 654 P C -1.111 175.774 177.300 -0.692 0.000 1.215 654 P CA -0.016 62.567 63.100 -0.862 0.000 0.780 654 P CB 0.121 30.886 31.700 -1.559 0.000 0.898 655 Y N -0.805 119.424 120.300 -0.118 0.000 3.491 655 Y HA -0.243 4.307 4.550 0.000 0.000 0.215 655 Y C 1.537 177.411 175.900 -0.044 0.000 1.219 655 Y CA 0.683 58.740 58.100 -0.072 0.000 1.485 655 Y CB -3.287 35.123 38.460 -0.082 0.000 1.450 655 Y HN 0.395 nan 8.280 nan 0.000 0.603 656 S N -0.281 115.442 115.700 0.039 0.000 2.474 656 S HA -0.152 4.318 4.470 0.000 0.000 0.235 656 S C 1.393 176.017 174.600 0.040 0.000 0.997 656 S CA 0.889 59.101 58.200 0.020 0.000 0.949 656 S CB -0.202 62.993 63.200 -0.008 0.000 0.766 656 S HN 0.703 nan 8.310 nan 0.000 0.517 657 N N 1.181 119.917 118.700 0.060 0.000 2.276 657 N HA 0.208 4.948 4.740 0.000 0.000 0.212 657 N C -0.274 175.266 175.510 0.051 0.000 1.127 657 N CA -0.243 52.836 53.050 0.048 0.000 0.834 657 N CB -0.157 38.357 38.487 0.045 0.000 1.014 657 N HN 0.477 nan 8.380 nan 0.000 0.491 658 I N 1.489 122.098 120.570 0.064 0.000 2.439 658 I HA 0.171 4.341 4.170 0.000 0.000 0.285 658 I C -0.419 175.727 176.117 0.048 0.000 1.021 658 I CA -0.898 60.433 61.300 0.051 0.000 1.091 658 I CB 1.661 39.689 38.000 0.048 0.000 1.242 658 I HN -0.025 nan 8.210 nan 0.000 0.439 659 N N 4.079 122.800 118.700 0.036 0.000 2.451 659 N HA 0.089 4.829 4.740 0.000 0.000 0.264 659 N C -0.392 175.137 175.510 0.032 0.000 1.167 659 N CA -0.324 52.747 53.050 0.035 0.000 0.898 659 N CB 0.129 38.633 38.487 0.029 0.000 1.176 659 N HN 0.406 nan 8.380 nan 0.000 0.507 660 N N 0.782 119.501 118.700 0.031 0.000 2.549 660 N HA 0.221 4.961 4.740 0.000 0.000 0.281 660 N C 0.183 175.711 175.510 0.030 0.000 1.084 660 N CA -0.309 52.757 53.050 0.027 0.000 0.862 660 N CB 1.288 39.787 38.487 0.021 0.000 1.333 660 N HN 0.115 nan 8.380 nan 0.000 0.523 661 R N 1.715 122.237 120.500 0.037 0.000 2.096 661 R HA -0.123 4.217 4.340 0.000 0.000 0.240 661 R C 0.518 176.840 176.300 0.036 0.000 1.139 661 R CA 1.828 57.953 56.100 0.042 0.000 0.952 661 R CB 0.180 30.510 30.300 0.050 0.000 0.854 661 R HN 0.605 nan 8.270 nan 0.000 0.436 662 D N -0.081 120.339 120.400 0.033 0.000 2.149 662 D HA -0.185 4.455 4.640 0.000 0.000 0.198 662 D C 1.980 178.317 176.300 0.061 0.000 0.990 662 D CA 0.991 55.013 54.000 0.037 0.000 0.839 662 D CB -0.055 40.754 40.800 0.014 0.000 0.948 662 D HN 0.269 nan 8.370 nan 0.000 0.460 663 Q N 0.532 120.362 119.800 0.050 0.000 2.046 663 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 663 Q C 2.670 178.705 176.000 0.059 0.000 0.975 663 Q CA 0.465 56.319 55.803 0.084 0.000 0.836 663 Q CB -0.287 28.482 28.738 0.052 0.000 0.896 663 Q HN 0.430 nan 8.270 nan 0.000 0.428 664 I N 0.591 121.152 120.570 -0.016 0.000 2.127 664 I HA -0.313 3.857 4.170 0.000 0.000 0.241 664 I C 2.346 178.398 176.117 -0.109 0.000 1.075 664 I CA 1.082 62.304 61.300 -0.130 0.000 1.334 664 I CB -0.478 37.455 38.000 -0.112 0.000 1.040 664 I HN 0.138 nan 8.210 nan 0.000 0.405 665 I N 0.359 120.916 120.570 -0.022 0.000 2.091 665 I HA -0.371 3.799 4.170 0.000 0.000 0.239 665 I C 2.620 178.725 176.117 -0.020 0.000 1.061 665 I CA 1.869 63.163 61.300 -0.012 0.000 1.317 665 I CB -0.588 37.431 38.000 0.033 0.000 1.031 665 I HN 0.170 nan 8.210 nan 0.000 0.401 666 F N 1.584 121.474 119.950 -0.100 0.000 2.043 666 F HA -0.288 4.239 4.527 0.000 0.000 0.297 666 F C 2.583 178.272 175.800 -0.184 0.000 1.121 666 F CA 1.889 59.817 58.000 -0.119 0.000 1.199 666 F CB -0.412 38.544 39.000 -0.074 0.000 0.968 666 F HN -0.083 nan 8.300 nan 0.000 0.478 667 M N -0.434 119.003 119.600 -0.272 0.000 2.080 667 M HA -0.231 4.249 4.480 0.000 0.000 0.260 667 M C 2.074 178.118 176.300 -0.427 0.000 1.068 667 M CA 1.811 56.883 55.300 -0.381 0.000 1.109 667 M CB -0.724 31.832 32.600 -0.074 0.000 1.342 667 M HN 0.098 nan 8.290 nan 0.000 0.405 668 V N 0.126 119.840 119.914 -0.335 0.000 2.407 668 V HA -0.187 3.933 4.120 0.000 0.000 0.248 668 V C 2.519 178.429 176.094 -0.307 0.000 1.055 668 V CA 2.118 64.245 62.300 -0.288 0.000 1.049 668 V CB -1.457 30.227 31.823 -0.232 0.000 0.662 668 V HN 0.654 nan 8.190 nan 0.000 0.455 669 G N -0.343 108.247 108.800 -0.350 0.000 2.443 669 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 669 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 669 G C 1.585 176.220 174.900 -0.440 0.000 1.131 669 G CA 0.188 45.083 45.100 -0.341 0.000 0.775 669 G HN 0.345 nan 8.290 nan 0.000 0.547 670 R N -0.123 119.956 120.500 -0.702 0.000 2.317 670 R HA 0.197 4.537 4.340 0.000 0.000 0.208 670 R C 1.837 177.764 176.300 -0.622 0.000 0.914 670 R CA 0.479 56.067 56.100 -0.854 0.000 1.060 670 R CB -0.132 29.158 30.300 -1.684 0.000 1.015 670 R HN 0.421 nan 8.270 nan 0.000 0.498 671 G N 0.333 108.891 108.800 -0.405 0.000 2.195 671 G HA2 -0.348 3.612 3.960 0.000 0.000 0.246 671 G HA3 -0.348 3.612 3.960 0.000 0.000 0.246 671 G C 0.954 175.862 174.900 0.013 0.000 0.984 671 G CA 0.355 45.363 45.100 -0.154 0.000 0.633 671 G HN 0.467 nan 8.290 nan 0.000 0.525 672 Y N -0.361 119.835 120.300 -0.173 0.000 2.224 672 Y HA 0.196 4.746 4.550 0.000 0.000 0.289 672 Y C 1.860 177.689 175.900 -0.118 0.000 1.146 672 Y CA 0.603 58.622 58.100 -0.136 0.000 1.182 672 Y CB 0.132 38.499 38.460 -0.155 0.000 0.983 672 Y HN 0.257 nan 8.280 nan 0.000 0.524 673 L N 0.585 121.803 121.223 -0.008 0.000 2.334 673 L HA 0.440 4.780 4.340 0.000 0.000 0.273 673 L C -0.390 176.446 176.870 -0.057 0.000 1.013 673 L CA -0.407 54.378 54.840 -0.092 0.000 0.816 673 L CB 1.840 43.725 42.059 -0.291 0.000 1.278 673 L HN 0.019 nan 8.230 nan 0.000 0.431 674 S N 2.986 118.710 115.700 0.039 0.000 2.565 674 S HA 0.610 5.080 4.470 0.000 0.000 0.269 674 S C -2.959 171.751 174.600 0.184 0.000 1.153 674 S CA -1.147 57.129 58.200 0.128 0.000 0.835 674 S CB 1.683 64.925 63.200 0.070 0.000 1.122 674 S HN 0.357 nan 8.310 nan 0.000 0.462 675 P HA 0.190 nan 4.420 nan 0.000 0.265 675 P C -0.986 176.238 177.300 -0.127 0.000 1.187 675 P CA 0.229 63.135 63.100 -0.323 0.000 0.766 675 P CB 0.189 31.458 31.700 -0.718 0.000 0.820 676 D N 2.686 123.055 120.400 -0.051 0.000 2.453 676 D HA 0.055 4.695 4.640 0.000 0.000 0.223 676 D C 1.012 177.444 176.300 0.221 0.000 1.183 676 D CA 0.064 54.124 54.000 0.100 0.000 0.933 676 D CB -0.196 40.672 40.800 0.113 0.000 1.038 676 D HN 0.242 nan 8.370 nan 0.000 0.513 677 L N 2.141 123.458 121.223 0.156 0.000 2.450 677 L HA -0.123 4.217 4.340 0.000 0.000 0.224 677 L C 2.001 178.923 176.870 0.087 0.000 1.149 677 L CA 0.792 55.727 54.840 0.158 0.000 0.816 677 L CB -0.507 41.605 42.059 0.089 0.000 0.932 677 L HN 0.358 nan 8.230 nan 0.000 0.449 678 S N -1.077 114.665 115.700 0.069 0.000 2.786 678 S HA -0.015 4.455 4.470 0.000 0.000 0.223 678 S C 1.263 175.873 174.600 0.017 0.000 0.956 678 S CA 0.107 58.327 58.200 0.034 0.000 0.961 678 S CB -0.180 63.038 63.200 0.030 0.000 0.784 678 S HN 0.436 nan 8.310 nan 0.000 0.519 679 K N 1.180 121.588 120.400 0.013 0.000 2.374 679 K HA 0.217 4.537 4.320 0.000 0.000 0.202 679 K C 0.298 176.832 176.600 -0.111 0.000 1.040 679 K CA 0.014 56.276 56.287 -0.042 0.000 1.085 679 K CB 0.943 33.419 32.500 -0.041 0.000 0.873 679 K HN 0.497 nan 8.250 nan 0.000 0.539 680 V N 0.285 120.140 119.914 -0.097 0.000 2.872 680 V HA 0.114 4.234 4.120 0.000 0.000 0.307 680 V C 0.322 176.367 176.094 -0.081 0.000 1.072 680 V CA -0.853 61.376 62.300 -0.118 0.000 1.148 680 V CB 0.260 32.038 31.823 -0.075 0.000 0.954 680 V HN 0.162 nan 8.190 nan 0.000 0.490 681 R N 3.043 123.494 120.500 -0.082 0.000 2.640 681 R HA 0.090 4.430 4.340 0.000 0.000 0.270 681 R C 1.878 178.155 176.300 -0.039 0.000 1.024 681 R CA 0.536 56.603 56.100 -0.056 0.000 1.085 681 R CB 0.420 30.691 30.300 -0.049 0.000 0.963 681 R HN 1.091 nan 8.270 nan 0.000 0.426 682 S N 1.887 117.569 115.700 -0.029 0.000 2.387 682 S HA -0.200 4.270 4.470 0.000 0.000 0.230 682 S C 1.266 175.856 174.600 -0.018 0.000 1.035 682 S CA 1.520 59.708 58.200 -0.021 0.000 1.014 682 S CB -0.298 62.891 63.200 -0.017 0.000 0.836 682 S HN 0.795 nan 8.310 nan 0.000 0.466 683 N N 0.739 119.428 118.700 -0.018 0.000 2.461 683 N HA 0.014 4.754 4.740 0.000 0.000 0.188 683 N C 0.269 175.770 175.510 -0.015 0.000 1.134 683 N CA 0.187 53.228 53.050 -0.014 0.000 0.878 683 N CB -0.996 37.483 38.487 -0.012 0.000 0.972 683 N HN 0.467 nan 8.380 nan 0.000 0.456 684 C N 2.973 122.260 119.300 -0.020 0.000 2.624 684 C HA 0.290 4.750 4.460 0.000 0.000 0.397 684 C C -1.896 173.086 174.990 -0.013 0.000 1.331 684 C CA -1.466 57.539 59.018 -0.022 0.000 1.716 684 C CB -0.831 26.889 27.740 -0.033 0.000 2.452 684 C HN 0.293 nan 8.230 nan 0.000 0.586 685 P HA 0.053 nan 4.420 nan 0.000 0.267 685 P C 0.439 177.738 177.300 -0.001 0.000 1.201 685 P CA 0.340 63.439 63.100 -0.003 0.000 0.775 685 P CB 0.499 32.199 31.700 0.000 0.000 0.854 686 K N 1.803 122.204 120.400 0.001 0.000 2.097 686 K HA -0.112 4.208 4.320 0.000 0.000 0.205 686 K C 1.960 178.564 176.600 0.007 0.000 1.050 686 K CA 1.575 57.865 56.287 0.004 0.000 0.938 686 K CB -0.501 32.002 32.500 0.004 0.000 0.718 686 K HN 0.453 nan 8.250 nan 0.000 0.442 687 A N 1.255 124.081 122.820 0.009 0.000 1.978 687 A HA -0.220 4.100 4.320 0.000 0.000 0.220 687 A C 2.105 179.699 177.584 0.017 0.000 1.170 687 A CA 1.582 53.627 52.037 0.014 0.000 0.636 687 A CB -0.368 18.641 19.000 0.015 0.000 0.810 687 A HN 0.231 nan 8.150 nan 0.000 0.448 688 M N -0.234 119.374 119.600 0.013 0.000 2.081 688 M HA 0.000 4.480 4.480 0.000 0.000 0.261 688 M C 1.955 178.260 176.300 0.009 0.000 1.075 688 M CA 2.184 57.492 55.300 0.014 0.000 1.133 688 M CB -0.501 32.100 32.600 0.002 0.000 1.330 688 M HN 0.348 nan 8.290 nan 0.000 0.414 689 K N -0.796 119.606 120.400 0.003 0.000 2.218 689 K HA -0.231 4.089 4.320 0.000 0.000 0.205 689 K C 2.263 178.870 176.600 0.012 0.000 1.046 689 K CA 1.566 57.855 56.287 0.004 0.000 0.933 689 K CB -0.078 32.423 32.500 0.002 0.000 0.728 689 K HN 0.334 nan 8.250 nan 0.000 0.454 690 R N 0.017 120.525 120.500 0.013 0.000 2.080 690 R HA -0.042 4.298 4.340 0.000 0.000 0.222 690 R C 2.244 178.555 176.300 0.019 0.000 1.107 690 R CA 0.723 56.832 56.100 0.016 0.000 0.980 690 R CB -0.183 30.125 30.300 0.015 0.000 0.879 690 R HN 0.167 nan 8.270 nan 0.000 0.439 691 L N 0.988 122.227 121.223 0.026 0.000 2.187 691 L HA -0.124 4.216 4.340 0.000 0.000 0.213 691 L C 2.001 178.895 176.870 0.040 0.000 1.100 691 L CA 1.678 56.541 54.840 0.039 0.000 0.765 691 L CB -0.360 41.735 42.059 0.060 0.000 0.904 691 L HN 0.289 nan 8.230 nan 0.000 0.437 692 M N -1.110 118.504 119.600 0.022 0.000 2.081 692 M HA -0.119 4.361 4.480 0.000 0.000 0.261 692 M C 2.202 178.498 176.300 -0.006 0.000 1.075 692 M CA 1.860 57.161 55.300 0.001 0.000 1.133 692 M CB -0.194 32.405 32.600 -0.001 0.000 1.330 692 M HN 0.343 nan 8.290 nan 0.000 0.414 693 A N 0.229 123.052 122.820 0.006 0.000 2.024 693 A HA -0.177 4.143 4.320 0.000 0.000 0.220 693 A C 1.829 179.420 177.584 0.013 0.000 1.164 693 A CA 1.724 53.766 52.037 0.008 0.000 0.643 693 A CB -0.679 18.331 19.000 0.016 0.000 0.806 693 A HN 0.594 nan 8.150 nan 0.000 0.451 694 E N -0.767 119.442 120.200 0.016 0.000 2.158 694 E HA -0.089 4.261 4.350 0.000 0.000 0.191 694 E C 2.031 178.646 176.600 0.025 0.000 0.982 694 E CA 1.042 57.454 56.400 0.020 0.000 0.823 694 E CB -0.532 29.178 29.700 0.016 0.000 0.766 694 E HN 0.672 nan 8.360 nan 0.000 0.468 695 C N 0.329 119.640 119.300 0.018 0.000 2.464 695 C HA 0.090 4.550 4.460 0.000 0.000 0.278 695 C C 2.404 177.400 174.990 0.010 0.000 1.375 695 C CA 0.035 59.068 59.018 0.024 0.000 1.761 695 C CB -0.746 27.026 27.740 0.055 0.000 1.944 695 C HN 0.298 nan 8.230 nan 0.000 0.509 696 L N 0.656 121.848 121.223 -0.051 0.000 2.591 696 L HA 0.060 4.400 4.340 0.000 0.000 0.228 696 L C 0.695 177.672 176.870 0.179 0.000 1.133 696 L CA 0.303 55.087 54.840 -0.094 0.000 0.880 696 L CB -0.455 41.486 42.059 -0.196 0.000 1.033 696 L HN 0.340 nan 8.230 nan 0.000 0.450 697 K N 1.325 121.806 120.400 0.135 0.000 2.530 697 K HA -0.097 4.223 4.320 0.000 0.000 0.280 697 K C 0.847 177.536 176.600 0.149 0.000 1.004 697 K CA 0.218 56.575 56.287 0.116 0.000 1.071 697 K CB 0.616 33.160 32.500 0.073 0.000 0.876 697 K HN 0.175 nan 8.250 nan 0.000 0.487 698 K N 2.000 122.456 120.400 0.094 0.000 2.209 698 K HA -0.148 4.172 4.320 0.000 0.000 0.204 698 K C 0.694 177.287 176.600 -0.011 0.000 1.048 698 K CA 1.109 57.416 56.287 0.032 0.000 0.940 698 K CB 0.041 32.542 32.500 0.001 0.000 0.729 698 K HN 0.348 nan 8.250 nan 0.000 0.451 699 K N 1.838 122.244 120.400 0.010 0.000 2.268 699 K HA 0.065 4.385 4.320 0.000 0.000 0.276 699 K C 0.973 177.578 176.600 0.008 0.000 1.080 699 K CA -0.302 55.982 56.287 -0.006 0.000 0.910 699 K CB 0.731 33.229 32.500 -0.003 0.000 1.163 699 K HN -0.082 nan 8.250 nan 0.000 0.465 700 R N 3.366 123.860 120.500 -0.011 0.000 2.191 700 R HA -0.262 4.078 4.340 0.000 0.000 0.248 700 R C 0.355 176.667 176.300 0.019 0.000 1.127 700 R CA 2.650 58.752 56.100 0.003 0.000 0.943 700 R CB -0.270 30.016 30.300 -0.024 0.000 0.891 700 R HN 0.781 nan 8.270 nan 0.000 0.439 701 D N 0.193 120.597 120.400 0.007 0.000 2.221 701 D HA -0.157 4.483 4.640 0.000 0.000 0.204 701 D C 1.518 177.829 176.300 0.018 0.000 0.982 701 D CA 1.105 55.111 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 0.564 nan 8.370 nan 0.000 0.475 702 E N 0.377 120.588 120.200 0.019 0.000 2.478 702 E HA 0.002 4.352 4.350 0.000 0.000 0.198 702 E C 0.458 177.075 176.600 0.027 0.000 1.046 702 E CA 0.118 56.531 56.400 0.022 0.000 0.870 702 E CB 0.246 29.959 29.700 0.022 0.000 0.818 702 E HN 0.208 nan 8.360 nan 0.000 0.527 703 R N 2.304 122.827 120.500 0.037 0.000 2.390 703 R HA 0.173 4.513 4.340 0.000 0.000 0.291 703 R C -2.156 174.150 176.300 0.011 0.000 1.070 703 R CA -1.568 54.554 56.100 0.037 0.000 1.014 703 R CB 0.353 30.696 30.300 0.072 0.000 1.007 703 R HN 0.010 nan 8.270 nan 0.000 0.466 704 P HA 0.134 nan 4.420 nan 0.000 0.276 704 P C -0.545 176.694 177.300 -0.102 0.000 1.252 704 P CA -0.257 62.815 63.100 -0.047 0.000 0.802 704 P CB 0.893 32.560 31.700 -0.056 0.000 1.035 705 L N 0.505 121.683 121.223 -0.074 0.000 2.375 705 L HA 0.288 4.628 4.340 0.000 0.000 0.268 705 L C 1.891 178.665 176.870 -0.160 0.000 1.058 705 L CA -0.788 54.010 54.840 -0.070 0.000 0.803 705 L CB 0.180 42.268 42.059 0.048 0.000 1.212 705 L HN 0.256 nan 8.230 nan 0.000 0.451 706 F N 0.918 120.835 119.950 -0.055 0.000 2.202 706 F HA -0.101 4.426 4.527 0.000 0.000 0.301 706 F C -0.518 175.205 175.800 -0.129 0.000 1.082 706 F CA 1.568 59.466 58.000 -0.170 0.000 1.313 706 F CB -1.492 37.327 39.000 -0.302 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 1.591 178.901 177.300 0.017 0.000 1.153 707 P CA 1.668 64.789 63.100 0.034 0.000 0.853 707 P CB -0.120 31.594 31.700 0.024 0.000 0.788 708 Q N -0.546 119.253 119.800 -0.002 0.000 2.187 708 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 708 Q C 2.005 177.995 176.000 -0.017 0.000 0.957 708 Q CA 1.003 56.801 55.803 -0.009 0.000 0.857 708 Q CB -0.387 28.342 28.738 -0.015 0.000 0.929 708 Q HN 0.214 nan 8.270 nan 0.000 0.453 709 I N 0.646 121.184 120.570 -0.054 0.000 2.252 709 I HA -0.268 3.902 4.170 0.000 0.000 0.245 709 I C 2.253 178.379 176.117 0.015 0.000 1.102 709 I CA 0.421 61.690 61.300 -0.052 0.000 1.385 709 I CB -0.244 37.629 38.000 -0.211 0.000 1.064 709 I HN 0.262 nan 8.210 nan 0.000 0.414 710 L N 1.366 122.603 121.223 0.024 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 0.035 0.000 1.071 710 L CA 2.231 57.093 54.840 0.037 0.000 0.745 710 L CB -0.984 41.093 42.059 0.030 0.000 0.892 710 L HN 0.205 nan 8.230 nan 0.000 0.431 711 A N -1.669 121.167 122.820 0.026 0.000 1.908 711 A HA -0.275 4.045 4.320 0.000 0.000 0.218 711 A C 2.552 180.151 177.584 0.026 0.000 1.181 711 A CA 2.181 54.232 52.037 0.024 0.000 0.627 711 A CB -1.241 17.770 19.000 0.019 0.000 0.818 711 A HN 0.554 nan 8.150 nan 0.000 0.445 712 S N -0.474 115.243 115.700 0.027 0.000 2.370 712 S HA -0.150 4.320 4.470 0.000 0.000 0.226 712 S C 1.906 176.530 174.600 0.040 0.000 1.033 712 S CA 1.607 59.826 58.200 0.031 0.000 1.011 712 S CB -0.528 62.691 63.200 0.031 0.000 0.852 712 S HN 0.493 nan 8.310 nan 0.000 0.457 713 I N 0.866 121.469 120.570 0.055 0.000 2.193 713 I HA -0.101 4.069 4.170 0.000 0.000 0.240 713 I C 2.654 178.797 176.117 0.043 0.000 1.084 713 I CA 1.402 62.740 61.300 0.063 0.000 1.365 713 I CB -0.504 37.553 38.000 0.095 0.000 1.064 713 I HN 0.346 nan 8.210 nan 0.000 0.410 714 E N 0.595 120.818 120.200 0.039 0.000 2.160 714 E HA -0.268 4.082 4.350 0.000 0.000 0.195 714 E C 1.993 178.606 176.600 0.023 0.000 0.991 714 E CA 1.122 57.539 56.400 0.029 0.000 0.810 714 E CB -0.065 29.651 29.700 0.027 0.000 0.742 714 E HN 0.284 nan 8.360 nan 0.000 0.466 715 L N 0.914 122.151 121.223 0.023 0.000 1.973 715 L HA -0.133 4.207 4.340 0.000 0.000 0.208 715 L C 2.140 179.020 176.870 0.017 0.000 1.073 715 L CA 1.604 56.456 54.840 0.018 0.000 0.746 715 L CB -0.692 41.378 42.059 0.018 0.000 0.891 715 L HN 0.218 nan 8.230 nan 0.000 0.433 716 L N -1.097 120.138 121.223 0.019 0.000 2.450 716 L HA 0.123 4.463 4.340 0.000 0.000 0.224 716 L C 2.184 179.062 176.870 0.014 0.000 1.149 716 L CA 1.737 56.587 54.840 0.016 0.000 0.816 716 L CB -1.496 40.574 42.059 0.018 0.000 0.932 716 L HN 0.197 nan 8.230 nan 0.000 0.449 717 A N 0.424 123.253 122.820 0.016 0.000 1.874 717 A HA -0.054 4.266 4.320 0.000 0.000 0.214 717 A C 2.459 180.049 177.584 0.009 0.000 1.189 717 A CA 1.172 53.217 52.037 0.013 0.000 0.615 717 A CB -0.428 18.582 19.000 0.016 0.000 0.830 717 A HN 0.464 nan 8.150 nan 0.000 0.443 718 R N 0.735 121.241 120.500 0.010 0.000 2.096 718 R HA -0.107 4.233 4.340 0.000 0.000 0.240 718 R C 1.062 177.366 176.300 0.007 0.000 1.139 718 R CA 1.601 57.706 56.100 0.008 0.000 0.952 718 R CB -0.451 29.855 30.300 0.009 0.000 0.854 718 R HN 0.595 nan 8.270 nan 0.000 0.436 719 S N 0.297 116.001 115.700 0.007 0.000 3.965 719 S HA 0.216 4.686 4.470 0.000 0.000 0.195 719 S C 0.459 175.062 174.600 0.005 0.000 1.449 719 S CA -0.491 57.712 58.200 0.006 0.000 0.965 719 S CB 0.757 63.960 63.200 0.006 0.000 1.459 719 S HN 0.230 nan 8.310 nan 0.000 0.476 720 L N 1.459 122.684 121.223 0.004 0.000 2.603 720 L HA 0.430 4.770 4.340 0.000 0.000 0.189 720 L C -1.570 175.301 176.870 0.002 0.000 1.082 720 L CA 0.206 55.047 54.840 0.003 0.000 0.921 720 L CB -0.890 41.171 42.059 0.003 0.000 1.694 720 L HN 0.218 nan 8.230 nan 0.000 0.491 721 P HA -0.202 nan 4.420 nan 0.000 0.221 721 P C 0.510 177.811 177.300 0.001 0.000 1.160 721 P CA 2.814 65.914 63.100 0.001 0.000 0.933 721 P CB -0.432 31.268 31.700 0.001 0.000 0.793 722 K N 0.000 120.401 120.400 0.001 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 0.001 0.000 1.064 722 K HN 0.000 nan 8.250 nan 0.000 0.543