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 3ppj_1_B DATA FIRST_RESID 448 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI 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 448 D HA 0.000 nan 4.640 nan 0.000 0.175 448 D C 0.000 175.904 176.300 -0.660 0.000 2.045 448 D CA 0.000 53.782 54.000 -0.363 0.000 0.868 448 D CB 0.000 40.659 40.800 -0.235 0.000 0.688 449 D N -0.664 119.476 120.400 -0.433 0.000 2.362 449 D HA 0.034 4.674 4.640 0.000 0.000 0.238 449 D C 0.516 176.538 176.300 -0.463 0.000 1.212 449 D CA 0.437 54.199 54.000 -0.396 0.000 0.902 449 D CB 0.367 41.097 40.800 -0.116 0.000 1.180 449 D HN 0.243 nan 8.370 nan 0.000 0.445 450 W N -0.037 121.314 121.300 0.085 0.000 3.127 450 W HA 0.168 4.828 4.660 -0.000 0.000 0.344 450 W C 0.742 177.031 176.519 -0.383 0.000 1.151 450 W CA -0.584 56.756 57.345 -0.008 0.000 1.765 450 W CB 0.167 29.768 29.460 0.236 0.000 1.085 450 W HN 0.351 nan 8.180 nan 0.000 0.596 451 E N 1.822 121.762 120.200 -0.433 0.000 2.413 451 E HA 0.129 4.479 4.350 0.000 0.000 0.263 451 E C -0.305 176.062 176.600 -0.389 0.000 1.015 451 E CA 0.176 56.035 56.400 -0.901 0.000 0.916 451 E CB 0.565 29.973 29.700 -0.486 0.000 0.947 451 E HN 0.040 nan 8.360 nan 0.000 0.440 452 I N 5.754 126.096 120.570 -0.380 0.000 2.404 452 I HA 0.275 4.445 4.170 0.000 0.000 0.293 452 I C -2.112 173.948 176.117 -0.095 0.000 0.992 452 I CA -2.606 58.575 61.300 -0.198 0.000 1.149 452 I CB 1.664 39.421 38.000 -0.405 0.000 1.315 452 I HN 0.426 nan 8.210 nan 0.000 0.446 453 P HA -0.013 nan 4.420 nan 0.000 0.265 453 P C -0.607 176.699 177.300 0.010 0.000 1.193 453 P CA -0.143 62.965 63.100 0.013 0.000 0.765 453 P CB 0.338 32.065 31.700 0.045 0.000 0.823 454 D N 2.319 122.717 120.400 -0.003 0.000 2.583 454 D HA 0.087 4.727 4.640 0.000 0.000 0.232 454 D C 1.527 177.829 176.300 0.004 0.000 1.128 454 D CA 2.239 56.235 54.000 -0.008 0.000 0.859 454 D CB -0.052 40.742 40.800 -0.009 0.000 1.169 454 D HN 0.662 nan 8.370 nan 0.000 0.481 455 G N 3.395 112.195 108.800 -0.000 0.000 2.234 455 G HA2 -0.318 3.642 3.960 0.000 0.000 0.235 455 G HA3 -0.318 3.642 3.960 0.000 0.000 0.235 455 G C 1.089 176.006 174.900 0.028 0.000 0.997 455 G CA 0.592 45.695 45.100 0.005 0.000 0.623 455 G HN 0.569 nan 8.290 nan 0.000 0.514 456 Q N -0.044 119.798 119.800 0.070 0.000 2.079 456 Q HA 0.137 4.477 4.340 0.000 0.000 0.200 456 Q C 1.335 177.468 176.000 0.222 0.000 0.974 456 Q CA 1.003 56.898 55.803 0.153 0.000 0.840 456 Q CB 0.123 29.053 28.738 0.320 0.000 0.898 456 Q HN 0.718 nan 8.270 nan 0.000 0.430 457 I N 1.910 122.568 120.570 0.146 0.000 2.471 457 I HA 0.037 4.207 4.170 0.000 0.000 0.286 457 I C -0.244 175.892 176.117 0.032 0.000 1.079 457 I CA 0.092 61.449 61.300 0.094 0.000 1.398 457 I CB 1.004 38.962 38.000 -0.070 0.000 1.403 457 I HN -0.144 nan 8.210 nan 0.000 0.530 458 T N 6.092 120.664 114.554 0.030 0.000 2.801 458 T HA 0.316 4.666 4.350 0.000 0.000 0.306 458 T C 0.074 174.746 174.700 -0.046 0.000 1.020 458 T CA -0.479 61.611 62.100 -0.017 0.000 0.948 458 T CB 0.848 69.704 68.868 -0.019 0.000 0.962 458 T HN 0.226 nan 8.240 nan 0.000 0.465 459 V N 3.568 123.431 119.914 -0.085 0.000 2.614 459 V HA 0.572 4.692 4.120 0.000 0.000 0.291 459 V C 1.071 177.099 176.094 -0.110 0.000 1.049 459 V CA 0.117 62.334 62.300 -0.138 0.000 1.038 459 V CB 1.080 32.737 31.823 -0.277 0.000 0.980 459 V HN 1.008 nan 8.190 nan 0.000 0.481 460 G N 2.761 111.521 108.800 -0.065 0.000 3.356 460 G HA2 0.254 4.214 3.960 0.000 0.000 0.178 460 G HA3 0.254 4.214 3.960 0.000 0.000 0.178 460 G C -0.225 174.714 174.900 0.065 0.000 1.175 460 G CA -0.485 44.599 45.100 -0.027 0.000 0.840 460 G HN 0.495 nan 8.290 nan 0.000 0.658 461 Q N 0.503 120.340 119.800 0.062 0.000 2.326 461 Q HA 0.005 4.345 4.340 0.000 0.000 0.314 461 Q C 0.163 176.324 176.000 0.268 0.000 1.091 461 Q CA 0.465 56.338 55.803 0.117 0.000 0.974 461 Q CB 0.836 29.602 28.738 0.047 0.000 1.220 461 Q HN 0.407 nan 8.270 nan 0.000 0.398 462 R N 3.149 123.790 120.500 0.235 0.000 2.297 462 R HA 0.215 4.555 4.340 0.000 0.000 0.308 462 R C 0.957 177.238 176.300 -0.031 0.000 1.029 462 R CA 0.019 56.120 56.100 0.002 0.000 0.929 462 R CB 0.264 30.541 30.300 -0.037 0.000 1.046 462 R HN 0.759 nan 8.270 nan 0.000 0.461 463 I N 0.133 120.656 120.570 -0.078 0.000 4.327 463 I HA 0.515 4.685 4.170 0.000 0.000 0.331 463 I C 0.398 176.518 176.117 0.007 0.000 1.348 463 I CA -0.111 61.206 61.300 0.029 0.000 1.152 463 I CB 1.138 39.228 38.000 0.151 0.000 1.151 463 I HN 0.737 nan 8.210 nan 0.000 0.410 464 G N 1.398 110.157 108.800 -0.068 0.000 2.343 464 G HA2 0.297 4.257 3.960 0.000 0.000 0.289 464 G HA3 0.297 4.257 3.960 0.000 0.000 0.289 464 G C -1.349 173.508 174.900 -0.071 0.000 1.295 464 G CA -0.090 44.986 45.100 -0.040 0.000 0.869 464 G HN 0.383 nan 8.290 nan 0.000 0.522 465 S N -0.990 114.691 115.700 -0.032 0.000 2.578 465 S HA 0.901 5.371 4.470 0.000 0.000 0.301 465 S C 0.437 175.040 174.600 0.005 0.000 1.091 465 S CA 0.259 58.445 58.200 -0.024 0.000 1.032 465 S CB 1.850 65.037 63.200 -0.020 0.000 1.064 465 S HN 2.005 nan 8.310 nan 0.000 0.508 466 G N 0.595 109.411 108.800 0.027 0.000 3.016 466 G HA2 0.590 4.550 3.960 0.000 0.000 0.270 466 G HA3 0.590 4.550 3.960 0.000 0.000 0.270 466 G C -0.287 174.620 174.900 0.011 0.000 1.352 466 G CA -0.712 44.413 45.100 0.042 0.000 1.060 466 G HN 1.254 nan 8.290 nan 0.000 0.538 467 S N -1.271 114.426 115.700 -0.005 0.000 2.537 467 S HA 0.245 4.715 4.470 0.000 0.000 0.286 467 S C 0.151 174.774 174.600 0.039 0.000 1.299 467 S CA 0.016 58.147 58.200 -0.114 0.000 1.067 467 S CB -0.339 62.783 63.200 -0.129 0.000 0.864 467 S HN 1.063 nan 8.310 nan 0.000 0.494 468 F N 1.178 121.149 119.950 0.035 0.000 3.091 468 F HA -0.105 4.422 4.527 0.000 0.000 0.288 468 F C 1.085 176.924 175.800 0.064 0.000 0.907 468 F CA 0.852 58.880 58.000 0.048 0.000 1.028 468 F CB -1.638 37.393 39.000 0.052 0.000 1.022 468 F HN 1.295 nan 8.300 nan 0.000 0.665 469 G N -0.899 108.006 108.800 0.175 0.000 2.337 469 G HA2 0.431 4.391 3.960 0.000 0.000 0.298 469 G HA3 0.431 4.391 3.960 0.000 0.000 0.298 469 G C -1.122 173.832 174.900 0.090 0.000 1.335 469 G CA -0.387 44.803 45.100 0.151 0.000 0.875 469 G HN 0.051 nan 8.290 nan 0.000 0.579 470 T N 0.047 114.652 114.554 0.085 0.000 2.859 470 T HA 0.630 4.980 4.350 0.000 0.000 0.281 470 T C 0.042 174.698 174.700 -0.072 0.000 1.005 470 T CA -0.450 61.628 62.100 -0.037 0.000 1.025 470 T CB 1.837 70.652 68.868 -0.087 0.000 0.977 470 T HN 0.652 nan 8.240 nan 0.000 0.458 471 V N 3.365 123.170 119.914 -0.181 0.000 2.472 471 V HA 0.524 4.644 4.120 0.000 0.000 0.290 471 V C -1.090 174.834 176.094 -0.282 0.000 1.037 471 V CA -0.687 61.567 62.300 -0.078 0.000 0.908 471 V CB 0.710 32.547 31.823 0.024 0.000 0.985 471 V HN 0.795 nan 8.190 nan 0.000 0.454 472 Y N 1.896 122.259 120.300 0.106 0.000 2.570 472 Y HA 0.512 5.062 4.550 0.000 0.000 0.345 472 Y C 0.110 176.057 175.900 0.078 0.000 1.014 472 Y CA -1.064 57.083 58.100 0.078 0.000 1.063 472 Y CB 1.767 40.248 38.460 0.036 0.000 1.272 472 Y HN 0.475 nan 8.280 nan 0.000 0.477 473 K N 1.082 121.554 120.400 0.121 0.000 2.201 473 K HA 0.697 5.017 4.320 0.000 0.000 0.278 473 K C -0.258 176.249 176.600 -0.155 0.000 1.027 473 K CA -0.191 55.957 56.287 -0.231 0.000 0.909 473 K CB 0.649 32.680 32.500 -0.783 0.000 1.062 473 K HN 0.927 nan 8.250 nan 0.000 0.465 474 G N 2.559 111.268 108.800 -0.152 0.000 3.022 474 G HA2 0.440 4.400 3.960 0.000 0.000 0.284 474 G HA3 0.440 4.400 3.960 0.000 0.000 0.284 474 G C -1.452 173.403 174.900 -0.075 0.000 1.375 474 G CA -0.717 44.335 45.100 -0.079 0.000 0.902 474 G HN 0.485 nan 8.290 nan 0.000 0.538 475 K N -0.554 119.838 120.400 -0.012 0.000 2.426 475 K HA 0.384 4.704 4.320 0.000 0.000 0.254 475 K C -2.148 174.530 176.600 0.130 0.000 0.936 475 K CA -0.514 55.783 56.287 0.017 0.000 0.801 475 K CB 3.041 35.524 32.500 -0.029 0.000 1.139 475 K HN 0.528 nan 8.250 nan 0.000 0.424 476 W N 4.106 125.353 121.300 -0.089 0.000 2.533 476 W HA 0.147 4.808 4.660 0.000 0.000 0.293 476 W C -0.673 175.796 176.519 -0.084 0.000 1.052 476 W CA -0.070 57.189 57.345 -0.142 0.000 1.118 476 W CB 0.162 29.562 29.460 -0.100 0.000 0.972 476 W HN 0.751 nan 8.180 nan 0.000 0.300 477 H N 2.561 121.375 119.070 -0.426 0.000 2.677 477 H HA -0.077 4.479 4.556 0.000 0.000 0.321 477 H C 0.725 175.972 175.328 -0.135 0.000 1.171 477 H CA 2.188 58.021 56.048 -0.359 0.000 1.139 477 H CB -1.214 28.201 29.762 -0.578 0.000 1.515 477 H HN 1.269 nan 8.280 nan 0.000 0.423 478 G N -0.335 108.469 108.800 0.007 0.000 2.422 478 G HA2 -0.106 3.854 3.960 0.000 0.000 0.607 478 G HA3 -0.106 3.854 3.960 0.000 0.000 0.607 478 G C -1.033 173.890 174.900 0.039 0.000 1.270 478 G CA -0.380 44.739 45.100 0.031 0.000 0.992 478 G HN 0.239 nan 8.290 nan 0.000 0.499 479 D N 0.419 120.837 120.400 0.030 0.000 2.389 479 D HA 0.488 5.128 4.640 0.000 0.000 0.247 479 D C 0.798 177.159 176.300 0.103 0.000 1.128 479 D CA 1.017 55.000 54.000 -0.028 0.000 0.884 479 D CB 1.511 42.238 40.800 -0.121 0.000 1.194 479 D HN 1.389 nan 8.370 nan 0.000 0.441 480 V N -1.655 118.306 119.914 0.078 0.000 3.087 480 V HA 0.838 4.959 4.120 0.000 0.000 0.306 480 V C -0.769 175.461 176.094 0.226 0.000 1.187 480 V CA -1.280 61.137 62.300 0.195 0.000 0.999 480 V CB 1.641 33.569 31.823 0.175 0.000 1.049 480 V HN 0.542 nan 8.190 nan 0.000 0.431 481 A N 2.624 125.637 122.820 0.322 0.000 2.301 481 A HA 0.845 5.165 4.320 0.000 0.000 0.298 481 A C -0.351 177.345 177.584 0.187 0.000 1.185 481 A CA -0.532 51.705 52.037 0.333 0.000 0.830 481 A CB 0.944 20.105 19.000 0.269 0.000 1.112 481 A HN 1.599 nan 8.150 nan 0.000 0.508 482 V N 2.578 122.613 119.914 0.202 0.000 2.487 482 V HA 0.447 4.567 4.120 0.000 0.000 0.298 482 V C -0.024 176.218 176.094 0.247 0.000 1.028 482 V CA -0.735 61.675 62.300 0.183 0.000 0.860 482 V CB 1.589 33.499 31.823 0.144 0.000 0.991 482 V HN 0.904 nan 8.190 nan 0.000 0.427 483 K N 4.245 124.772 120.400 0.212 0.000 2.367 483 K HA 0.641 4.961 4.320 0.000 0.000 0.263 483 K C -0.928 175.817 176.600 0.241 0.000 1.000 483 K CA -0.579 55.840 56.287 0.219 0.000 0.891 483 K CB 1.216 33.823 32.500 0.179 0.000 1.117 483 K HN 0.691 nan 8.250 nan 0.000 0.443 484 M N 5.142 124.906 119.600 0.274 0.000 2.113 484 M HA 0.219 4.699 4.480 0.000 0.000 0.352 484 M C 0.267 176.682 176.300 0.192 0.000 1.170 484 M CA -0.417 55.017 55.300 0.223 0.000 1.053 484 M CB 1.050 33.788 32.600 0.230 0.000 1.601 484 M HN 0.503 nan 8.290 nan 0.000 0.459 485 L N 4.204 125.523 121.223 0.160 0.000 2.645 485 L HA 0.220 4.560 4.340 0.000 0.000 0.234 485 L C -0.257 176.668 176.870 0.092 0.000 1.165 485 L CA 0.521 55.451 54.840 0.150 0.000 0.944 485 L CB -1.943 40.218 42.059 0.170 0.000 1.149 485 L HN 0.835 nan 8.230 nan 0.000 0.446 486 N N -2.838 115.911 118.700 0.081 0.000 3.348 486 N HA 0.303 5.043 4.740 0.000 0.000 0.233 486 N C -0.154 175.391 175.510 0.059 0.000 1.440 486 N CA -0.738 52.345 53.050 0.056 0.000 0.887 486 N CB 1.607 40.100 38.487 0.010 0.000 1.410 486 N HN -0.229 nan 8.380 nan 0.000 0.502 487 V N -1.878 118.065 119.914 0.048 0.000 4.182 487 V HA 0.265 4.385 4.120 0.000 0.000 0.169 487 V C 2.102 178.204 176.094 0.013 0.000 1.250 487 V CA 1.193 63.513 62.300 0.033 0.000 1.451 487 V CB -1.256 30.590 31.823 0.038 0.000 1.621 487 V HN 0.983 nan 8.190 nan 0.000 0.423 488 T N 1.273 115.833 114.554 0.011 0.000 4.522 488 T HA -0.038 4.312 4.350 0.000 0.000 0.151 488 T C 0.731 175.426 174.700 -0.009 0.000 1.477 488 T CA 1.101 63.202 62.100 0.002 0.000 1.182 488 T CB -1.072 67.799 68.868 0.006 0.000 0.830 488 T HN 1.555 nan 8.240 nan 0.000 0.305 489 A N 2.452 125.267 122.820 -0.009 0.000 2.312 489 A HA 0.651 4.971 4.320 0.000 0.000 0.326 489 A C -2.311 175.260 177.584 -0.022 0.000 1.172 489 A CA -1.955 50.070 52.037 -0.020 0.000 0.821 489 A CB 0.259 19.249 19.000 -0.016 0.000 1.166 489 A HN 0.716 nan 8.150 nan 0.000 0.493 490 P HA 0.173 nan 4.420 nan 0.000 0.267 490 P C -0.076 177.206 177.300 -0.031 0.000 1.205 490 P CA 0.268 63.340 63.100 -0.047 0.000 0.765 490 P CB 0.340 31.988 31.700 -0.086 0.000 0.828 491 T N 5.180 119.722 114.554 -0.020 0.000 2.860 491 T HA 0.138 4.488 4.350 0.000 0.000 0.299 491 T C -1.093 173.592 174.700 -0.025 0.000 1.045 491 T CA -0.927 61.165 62.100 -0.013 0.000 1.071 491 T CB -0.027 68.842 68.868 0.000 0.000 0.985 491 T HN 0.388 nan 8.240 nan 0.000 0.537 492 P HA -0.102 nan 4.420 nan 0.000 0.226 492 P C 1.311 178.592 177.300 -0.032 0.000 1.153 492 P CA 0.744 63.830 63.100 -0.024 0.000 0.777 492 P CB 0.300 31.991 31.700 -0.016 0.000 0.794 493 Q N 1.719 121.503 119.800 -0.027 0.000 1.993 493 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 493 Q C 2.348 178.291 176.000 -0.096 0.000 0.984 493 Q CA 2.136 57.915 55.803 -0.040 0.000 0.837 493 Q CB -1.110 27.628 28.738 0.000 0.000 0.902 493 Q HN 0.278 nan 8.270 nan 0.000 0.423 494 Q N -0.241 119.515 119.800 -0.073 0.000 2.119 494 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 494 Q C 2.055 178.008 176.000 -0.077 0.000 0.972 494 Q CA 0.937 56.681 55.803 -0.098 0.000 0.847 494 Q CB -0.314 28.404 28.738 -0.033 0.000 0.903 494 Q HN 0.333 nan 8.270 nan 0.000 0.433 495 L N 1.348 122.537 121.223 -0.056 0.000 2.127 495 L HA -0.213 4.127 4.340 0.000 0.000 0.211 495 L C 2.311 179.184 176.870 0.004 0.000 1.089 495 L CA 1.859 56.682 54.840 -0.029 0.000 0.757 495 L CB -0.644 41.392 42.059 -0.037 0.000 0.899 495 L HN 0.298 nan 8.230 nan 0.000 0.434 496 Q N -0.188 119.582 119.800 -0.050 0.000 2.033 496 Q HA -0.033 4.307 4.340 0.000 0.000 0.196 496 Q C 2.172 178.105 176.000 -0.112 0.000 0.970 496 Q CA 2.109 57.872 55.803 -0.067 0.000 0.828 496 Q CB -0.357 28.333 28.738 -0.079 0.000 0.895 496 Q HN 0.419 nan 8.270 nan 0.000 0.440 497 A N -0.273 122.414 122.820 -0.221 0.000 2.024 497 A HA -0.147 4.173 4.320 0.000 0.000 0.220 497 A C 2.013 179.484 177.584 -0.189 0.000 1.164 497 A CA 1.377 53.198 52.037 -0.359 0.000 0.643 497 A CB -0.917 17.527 19.000 -0.926 0.000 0.806 497 A HN 0.514 nan 8.150 nan 0.000 0.451 498 F N 0.573 120.389 119.950 -0.223 0.000 2.039 498 F HA -0.104 4.423 4.527 0.000 0.000 0.294 498 F C 2.150 177.843 175.800 -0.179 0.000 1.130 498 F CA 2.016 59.921 58.000 -0.158 0.000 1.189 498 F CB -0.089 38.840 39.000 -0.118 0.000 0.983 498 F HN -0.029 nan 8.300 nan 0.000 0.471 499 K N 0.745 121.129 120.400 -0.026 0.000 2.152 499 K HA -0.242 4.078 4.320 0.000 0.000 0.206 499 K C 1.789 178.247 176.600 -0.238 0.000 1.048 499 K CA 1.534 57.725 56.287 -0.160 0.000 0.933 499 K CB -1.144 31.337 32.500 -0.033 0.000 0.721 499 K HN 0.394 nan 8.250 nan 0.000 0.447 500 N N 1.324 119.911 118.700 -0.189 0.000 2.039 500 N HA -0.194 4.546 4.740 0.000 0.000 0.193 500 N C 1.779 177.151 175.510 -0.230 0.000 1.044 500 N CA 1.991 54.936 53.050 -0.175 0.000 0.847 500 N CB -0.137 38.269 38.487 -0.135 0.000 1.030 500 N HN 0.311 nan 8.380 nan 0.000 0.422 501 E N -0.438 119.609 120.200 -0.255 0.000 2.038 501 E HA -0.167 4.183 4.350 0.000 0.000 0.195 501 E C 1.861 178.206 176.600 -0.426 0.000 1.000 501 E CA 1.734 57.979 56.400 -0.259 0.000 0.803 501 E CB -0.165 29.416 29.700 -0.199 0.000 0.750 501 E HN 0.220 nan 8.360 nan 0.000 0.448 502 V N 0.661 120.212 119.914 -0.605 0.000 2.392 502 V HA -0.233 3.887 4.120 0.000 0.000 0.249 502 V C 2.354 178.073 176.094 -0.626 0.000 1.059 502 V CA 1.911 63.747 62.300 -0.773 0.000 1.051 502 V CB -0.914 30.374 31.823 -0.891 0.000 0.658 502 V HN 0.548 nan 8.190 nan 0.000 0.455 503 G N -0.851 107.694 108.800 -0.426 0.000 2.509 503 G HA2 -0.108 3.853 3.960 0.000 0.000 0.218 503 G HA3 -0.108 3.853 3.960 0.000 0.000 0.218 503 G C 1.483 176.229 174.900 -0.256 0.000 1.124 503 G CA 1.125 46.056 45.100 -0.282 0.000 0.776 503 G HN 0.433 nan 8.290 nan 0.000 0.547 504 V N 0.438 120.172 119.914 -0.301 0.000 2.436 504 V HA 0.066 4.186 4.120 0.000 0.000 0.240 504 V C 2.778 178.637 176.094 -0.391 0.000 1.040 504 V CA 0.689 62.834 62.300 -0.258 0.000 1.052 504 V CB -0.398 31.321 31.823 -0.173 0.000 0.707 504 V HN 0.287 nan 8.190 nan 0.000 0.469 505 L N 0.973 121.843 121.223 -0.588 0.000 2.013 505 L HA -0.236 4.104 4.340 0.000 0.000 0.212 505 L C 2.596 179.130 176.870 -0.561 0.000 1.073 505 L CA 2.292 56.699 54.840 -0.722 0.000 0.753 505 L CB -0.708 40.761 42.059 -0.983 0.000 0.890 505 L HN 0.457 nan 8.230 nan 0.000 0.432 506 R N 0.242 120.373 120.500 -0.615 0.000 2.369 506 R HA -0.081 4.259 4.340 0.000 0.000 0.200 506 R C 1.484 177.728 176.300 -0.094 0.000 1.046 506 R CA 0.848 56.778 56.100 -0.284 0.000 1.057 506 R CB -0.290 29.919 30.300 -0.151 0.000 0.888 506 R HN 0.295 nan 8.270 nan 0.000 0.474 507 K N 0.596 120.917 120.400 -0.132 0.000 2.355 507 K HA 0.044 4.364 4.320 0.000 0.000 0.198 507 K C -0.180 176.434 176.600 0.024 0.000 1.039 507 K CA 0.538 56.801 56.287 -0.040 0.000 1.075 507 K CB 1.177 33.639 32.500 -0.062 0.000 0.870 507 K HN 0.321 nan 8.250 nan 0.000 0.540 508 T N -0.452 114.095 114.554 -0.013 0.000 2.756 508 T HA 0.432 4.782 4.350 0.000 0.000 0.290 508 T C -0.246 174.489 174.700 0.058 0.000 0.985 508 T CA -0.843 61.332 62.100 0.124 0.000 0.955 508 T CB 1.190 70.035 68.868 -0.038 0.000 0.930 508 T HN -0.049 nan 8.240 nan 0.000 0.451 509 R N 2.756 123.319 120.500 0.105 0.000 2.513 509 R HA 0.340 4.681 4.340 0.000 0.000 0.283 509 R C -0.911 175.272 176.300 -0.193 0.000 1.535 509 R CA -0.679 55.404 56.100 -0.029 0.000 1.315 509 R CB 0.624 30.939 30.300 0.025 0.000 1.163 509 R HN 0.732 nan 8.270 nan 0.000 0.573 510 H N 1.150 119.976 119.070 -0.407 0.000 3.012 510 H HA 0.090 4.646 4.556 0.000 0.000 0.367 510 H C 0.978 176.137 175.328 -0.281 0.000 1.211 510 H CA -0.450 55.283 56.048 -0.524 0.000 1.139 510 H CB 2.190 31.313 29.762 -1.065 0.000 1.838 510 H HN 0.213 nan 8.280 nan 0.000 0.550 511 V N 1.276 120.913 119.914 -0.460 0.000 2.594 511 V HA -0.116 4.005 4.120 0.000 0.000 0.253 511 V C 0.907 177.015 176.094 0.023 0.000 1.069 511 V CA 2.135 64.325 62.300 -0.182 0.000 1.082 511 V CB -0.516 31.174 31.823 -0.220 0.000 0.680 511 V HN 0.596 nan 8.190 nan 0.000 0.469 512 N N 0.007 118.865 118.700 0.263 0.000 2.325 512 N HA 0.254 4.994 4.740 0.000 0.000 0.182 512 N C 0.043 175.606 175.510 0.089 0.000 1.088 512 N CA -0.145 52.995 53.050 0.150 0.000 0.879 512 N CB 0.325 38.878 38.487 0.111 0.000 0.983 512 N HN 0.348 nan 8.380 nan 0.000 0.471 513 I N 1.598 122.215 120.570 0.078 0.000 2.396 513 I HA 0.144 4.314 4.170 0.000 0.000 0.292 513 I C 0.240 176.402 176.117 0.075 0.000 0.999 513 I CA -1.136 60.229 61.300 0.108 0.000 1.310 513 I CB 0.607 38.647 38.000 0.067 0.000 1.404 513 I HN 0.006 nan 8.210 nan 0.000 0.496 514 L N 6.434 127.741 121.223 0.139 0.000 2.513 514 L HA 0.038 4.378 4.340 0.000 0.000 0.272 514 L C -0.072 176.798 176.870 -0.000 0.000 1.187 514 L CA 0.028 54.903 54.840 0.059 0.000 0.895 514 L CB 0.152 42.269 42.059 0.097 0.000 1.147 514 L HN 0.469 nan 8.230 nan 0.000 0.483 515 L N 6.737 127.934 121.223 -0.044 0.000 2.456 515 L HA 0.182 4.522 4.340 0.000 0.000 0.277 515 L C -0.527 176.318 176.870 -0.042 0.000 1.124 515 L CA 0.415 55.219 54.840 -0.060 0.000 0.880 515 L CB -0.268 41.739 42.059 -0.086 0.000 1.192 515 L HN 0.536 nan 8.230 nan 0.000 0.463 516 F N 6.125 125.950 119.950 -0.208 0.000 2.495 516 F HA 0.233 4.760 4.527 0.000 0.000 0.365 516 F C 0.786 176.420 175.800 -0.276 0.000 1.090 516 F CA 0.122 57.977 58.000 -0.242 0.000 1.235 516 F CB 0.797 39.606 39.000 -0.319 0.000 1.119 516 F HN 0.687 nan 8.300 nan 0.000 0.562 517 M N 3.785 122.852 119.600 -0.888 0.000 2.638 517 M HA 0.359 4.839 4.480 0.000 0.000 0.256 517 M C 0.635 176.393 176.300 -0.903 0.000 1.282 517 M CA 0.515 55.403 55.300 -0.687 0.000 1.155 517 M CB 0.798 33.277 32.600 -0.202 0.000 1.345 517 M HN 0.778 nan 8.290 nan 0.000 0.523 518 G N -0.256 107.860 108.800 -1.140 0.000 2.349 518 G HA2 0.421 4.381 3.960 0.000 0.000 0.294 518 G HA3 0.421 4.381 3.960 0.000 0.000 0.294 518 G C -2.341 172.436 174.900 -0.206 0.000 1.380 518 G CA -0.746 43.928 45.100 -0.710 0.000 0.811 518 G HN 0.224 nan 8.290 nan 0.000 0.519 519 Y N -1.492 118.795 120.300 -0.021 0.000 2.581 519 Y HA 0.887 5.437 4.550 0.000 0.000 0.345 519 Y C -0.362 175.603 175.900 0.108 0.000 1.036 519 Y CA -1.313 56.873 58.100 0.144 0.000 1.042 519 Y CB 2.005 40.641 38.460 0.293 0.000 1.289 519 Y HN 0.856 nan 8.280 nan 0.000 0.471 520 S N 0.025 115.923 115.700 0.329 0.000 2.547 520 S HA 0.518 4.988 4.470 0.000 0.000 0.281 520 S C 0.072 174.784 174.600 0.187 0.000 1.118 520 S CA 0.065 58.351 58.200 0.144 0.000 0.947 520 S CB 1.390 64.584 63.200 -0.010 0.000 1.053 520 S HN 1.086 nan 8.310 nan 0.000 0.482 521 T N 2.046 116.660 114.554 0.100 0.000 2.999 521 T HA 0.275 4.625 4.350 0.000 0.000 0.247 521 T C 1.391 176.057 174.700 -0.056 0.000 1.012 521 T CA -0.041 62.028 62.100 -0.052 0.000 1.048 521 T CB -0.260 68.600 68.868 -0.014 0.000 1.020 521 T HN 0.513 nan 8.240 nan 0.000 0.478 522 K N 2.062 122.450 120.400 -0.019 0.000 2.002 522 K HA 0.042 4.363 4.320 0.000 0.000 0.209 522 K C -0.197 176.383 176.600 -0.032 0.000 1.048 522 K CA 1.773 58.046 56.287 -0.023 0.000 0.930 522 K CB -0.804 31.689 32.500 -0.013 0.000 0.714 522 K HN 0.405 nan 8.250 nan 0.000 0.438 523 P HA -0.066 nan 4.420 nan 0.000 0.213 523 P C 0.000 177.273 177.300 -0.046 0.000 1.169 523 P CA 1.273 64.351 63.100 -0.038 0.000 0.885 523 P CB 0.352 32.028 31.700 -0.040 0.000 0.779 524 Q N -1.630 118.139 119.800 -0.052 0.000 2.626 524 Q HA 0.497 4.838 4.340 0.000 0.000 0.300 524 Q C -0.850 175.088 176.000 -0.103 0.000 0.988 524 Q CA -0.968 54.795 55.803 -0.066 0.000 0.761 524 Q CB 1.621 30.337 28.738 -0.036 0.000 1.494 524 Q HN -0.075 nan 8.270 nan 0.000 0.439 525 L N 1.446 122.563 121.223 -0.178 0.000 2.418 525 L HA 0.583 4.923 4.340 0.000 0.000 0.274 525 L C -0.402 176.470 176.870 0.004 0.000 1.135 525 L CA -0.121 54.511 54.840 -0.346 0.000 0.870 525 L CB 0.224 41.932 42.059 -0.586 0.000 1.154 525 L HN 0.637 nan 8.230 nan 0.000 0.462 526 A N 5.623 128.575 122.820 0.221 0.000 2.520 526 A HA 0.759 5.079 4.320 0.000 0.000 0.298 526 A C -0.936 176.887 177.584 0.399 0.000 1.051 526 A CA -0.486 51.719 52.037 0.281 0.000 0.690 526 A CB 1.423 20.500 19.000 0.128 0.000 1.281 526 A HN 0.605 nan 8.150 nan 0.000 0.402 527 I N 2.504 123.248 120.570 0.290 0.000 2.382 527 I HA 0.329 4.499 4.170 0.000 0.000 0.285 527 I C -0.748 175.456 176.117 0.145 0.000 1.007 527 I CA -0.845 60.600 61.300 0.242 0.000 1.142 527 I CB 1.786 39.896 38.000 0.184 0.000 1.289 527 I HN 0.337 nan 8.210 nan 0.000 0.453 528 V N 5.711 125.654 119.914 0.048 0.000 2.383 528 V HA 0.407 4.527 4.120 0.000 0.000 0.275 528 V C 0.536 176.590 176.094 -0.067 0.000 1.036 528 V CA -0.233 62.033 62.300 -0.056 0.000 0.889 528 V CB 1.353 33.021 31.823 -0.257 0.000 0.985 528 V HN 0.876 nan 8.190 nan 0.000 0.459 529 T N 1.634 116.193 114.554 0.008 0.000 2.910 529 T HA 0.595 4.945 4.350 0.000 0.000 0.287 529 T C -0.186 174.531 174.700 0.029 0.000 1.050 529 T CA -0.893 61.204 62.100 -0.006 0.000 1.011 529 T CB 1.626 70.504 68.868 0.017 0.000 1.195 529 T HN 0.721 nan 8.240 nan 0.000 0.540 530 Q N 0.305 120.104 119.800 -0.001 0.000 2.700 530 Q HA 0.099 4.439 4.340 0.000 0.000 0.232 530 Q C -0.719 175.336 176.000 0.091 0.000 1.110 530 Q CA -0.771 55.050 55.803 0.031 0.000 1.026 530 Q CB 0.738 29.440 28.738 -0.061 0.000 1.311 530 Q HN 0.789 nan 8.270 nan 0.000 0.583 531 W N 0.675 121.925 121.300 -0.084 0.000 2.666 531 W HA 0.506 5.166 4.660 0.000 0.000 0.334 531 W C -1.978 174.504 176.519 -0.060 0.000 1.051 531 W CA -1.168 56.136 57.345 -0.067 0.000 1.224 531 W CB 1.914 31.370 29.460 -0.007 0.000 1.405 531 W HN 0.698 nan 8.180 nan 0.000 0.513 532 C N 4.904 123.650 119.300 -0.922 0.000 2.301 532 C HA 0.205 4.665 4.460 0.000 0.000 0.323 532 C C 0.301 174.924 174.990 -0.613 0.000 1.265 532 C CA -0.591 58.147 59.018 -0.467 0.000 1.503 532 C CB 0.509 28.067 27.740 -0.302 0.000 2.195 532 C HN 0.582 nan 8.230 nan 0.000 0.477 533 E N 1.602 121.766 120.200 -0.060 0.000 2.373 533 E HA 0.476 4.826 4.350 0.000 0.000 0.267 533 E C 0.598 177.209 176.600 0.018 0.000 1.032 533 E CA 1.496 57.934 56.400 0.063 0.000 0.889 533 E CB 0.520 30.329 29.700 0.182 0.000 0.984 533 E HN 1.209 nan 8.360 nan 0.000 0.425 534 G N 2.339 111.161 108.800 0.036 0.000 2.862 534 G HA2 -0.155 3.806 3.960 0.000 0.000 0.686 534 G HA3 -0.155 3.806 3.960 0.000 0.000 0.686 534 G C 0.107 175.058 174.900 0.085 0.000 1.134 534 G CA -0.101 45.051 45.100 0.087 0.000 0.791 534 G HN 0.579 nan 8.290 nan 0.000 0.592 535 S N -0.240 115.501 115.700 0.069 0.000 2.546 535 S HA 0.813 5.283 4.470 0.000 0.000 0.265 535 S C 1.473 176.205 174.600 0.219 0.000 1.190 535 S CA 0.485 58.699 58.200 0.023 0.000 1.014 535 S CB 0.276 63.300 63.200 -0.293 0.000 1.087 535 S HN 2.178 nan 8.310 nan 0.000 0.525 536 S N 0.990 116.791 115.700 0.168 0.000 2.601 536 S HA 0.263 4.734 4.470 0.000 0.000 0.271 536 S C 1.088 175.782 174.600 0.157 0.000 1.305 536 S CA -0.618 57.597 58.200 0.025 0.000 1.022 536 S CB 0.818 63.871 63.200 -0.244 0.000 0.940 536 S HN 0.577 nan 8.310 nan 0.000 0.525 537 L N 1.729 122.983 121.223 0.052 0.000 2.089 537 L HA -0.123 4.218 4.340 0.000 0.000 0.213 537 L C 2.038 178.975 176.870 0.113 0.000 1.079 537 L CA 2.021 56.911 54.840 0.082 0.000 0.758 537 L CB -1.475 40.563 42.059 -0.034 0.000 0.891 537 L HN 0.924 nan 8.230 nan 0.000 0.433 538 Y N -0.701 119.596 120.300 -0.005 0.000 2.097 538 Y HA -0.337 4.213 4.550 0.000 0.000 0.282 538 Y C 2.876 178.807 175.900 0.053 0.000 1.152 538 Y CA 2.350 60.476 58.100 0.043 0.000 1.136 538 Y CB -0.607 37.916 38.460 0.106 0.000 0.975 538 Y HN 0.425 nan 8.280 nan 0.000 0.498 539 H N -0.871 118.333 119.070 0.224 0.000 2.319 539 H HA -0.221 4.335 4.556 0.000 0.000 0.299 539 H C 2.131 177.429 175.328 -0.050 0.000 1.092 539 H CA 2.283 58.389 56.048 0.095 0.000 1.302 539 H CB -0.383 29.417 29.762 0.062 0.000 1.373 539 H HN 0.494 nan 8.280 nan 0.000 0.497 540 H N -0.423 118.725 119.070 0.131 0.000 2.387 540 H HA -0.105 4.452 4.556 0.000 0.000 0.299 540 H C 2.258 177.556 175.328 -0.051 0.000 1.090 540 H CA 1.187 57.292 56.048 0.096 0.000 1.332 540 H CB 0.248 30.168 29.762 0.264 0.000 1.386 540 H HN 0.272 nan 8.280 nan 0.000 0.516 541 L N -0.514 120.638 121.223 -0.118 0.000 2.253 541 L HA -0.040 4.300 4.340 0.000 0.000 0.205 541 L C 1.714 178.314 176.870 -0.450 0.000 1.078 541 L CA 1.384 56.006 54.840 -0.363 0.000 0.805 541 L CB -0.165 41.476 42.059 -0.697 0.000 0.963 541 L HN 0.303 nan 8.230 nan 0.000 0.459 542 H N -2.630 116.274 119.070 -0.277 0.000 3.046 542 H HA 0.317 4.873 4.556 0.000 0.000 0.262 542 H C 1.488 176.640 175.328 -0.293 0.000 1.044 542 H CA 0.067 55.907 56.048 -0.347 0.000 1.209 542 H CB 1.326 30.706 29.762 -0.637 0.000 1.507 542 H HN 0.066 nan 8.280 nan 0.000 0.507 543 I N 0.909 121.329 120.570 -0.249 0.000 3.196 543 I HA -0.008 4.162 4.170 0.000 0.000 0.248 543 I C 2.148 178.094 176.117 -0.284 0.000 1.105 543 I CA 0.639 61.769 61.300 -0.283 0.000 1.482 543 I CB -0.647 37.043 38.000 -0.517 0.000 1.400 543 I HN 0.065 nan 8.210 nan 0.000 0.464 544 I N -0.982 119.359 120.570 -0.382 0.000 3.793 544 I HA 0.214 4.384 4.170 0.000 0.000 0.315 544 I C -0.030 176.011 176.117 -0.127 0.000 1.275 544 I CA 0.168 61.337 61.300 -0.219 0.000 1.214 544 I CB -0.515 37.370 38.000 -0.191 0.000 1.018 544 I HN 0.216 nan 8.210 nan 0.000 0.439 545 E N 1.761 121.888 120.200 -0.121 0.000 2.238 545 E HA -0.176 4.174 4.350 0.000 0.000 0.219 545 E C -0.336 176.225 176.600 -0.064 0.000 1.275 545 E CA 0.575 56.931 56.400 -0.074 0.000 0.714 545 E CB -1.795 27.869 29.700 -0.059 0.000 1.154 545 E HN 0.588 nan 8.360 nan 0.000 0.363 546 T N 1.102 115.627 114.554 -0.049 0.000 2.908 546 T HA 0.044 4.394 4.350 0.000 0.000 0.301 546 T C 0.502 175.094 174.700 -0.179 0.000 1.019 546 T CA 0.379 62.395 62.100 -0.140 0.000 1.152 546 T CB 0.548 69.328 68.868 -0.146 0.000 0.966 546 T HN 0.104 nan 8.240 nan 0.000 0.540 547 K N 3.041 123.309 120.400 -0.220 0.000 2.299 547 K HA 0.387 4.707 4.320 0.000 0.000 0.268 547 K C -0.616 175.880 176.600 -0.174 0.000 1.075 547 K CA -0.292 55.922 56.287 -0.122 0.000 0.936 547 K CB 0.305 32.760 32.500 -0.076 0.000 1.228 547 K HN 0.393 nan 8.250 nan 0.000 0.454 548 F N 1.301 121.224 119.950 -0.046 0.000 2.378 548 F HA 0.188 4.715 4.527 0.000 0.000 0.319 548 F C 1.171 176.944 175.800 -0.045 0.000 1.155 548 F CA -0.331 57.637 58.000 -0.052 0.000 1.157 548 F CB 0.741 39.698 39.000 -0.072 0.000 1.252 548 F HN 0.383 nan 8.300 nan 0.000 0.550 549 E N 0.753 121.060 120.200 0.178 0.000 2.349 549 E HA 0.070 4.420 4.350 0.000 0.000 0.262 549 E C 0.754 177.395 176.600 0.069 0.000 1.088 549 E CA -0.580 55.872 56.400 0.086 0.000 0.899 549 E CB 0.888 30.622 29.700 0.058 0.000 1.044 549 E HN 0.549 nan 8.360 nan 0.000 0.420 550 M N 1.646 121.264 119.600 0.030 0.000 2.213 550 M HA -0.116 4.364 4.480 0.000 0.000 0.263 550 M C 1.316 177.616 176.300 0.001 0.000 1.062 550 M CA 1.624 56.929 55.300 0.008 0.000 1.105 550 M CB -0.178 32.421 32.600 -0.001 0.000 1.385 550 M HN 0.580 nan 8.290 nan 0.000 0.417 551 I N -0.594 119.982 120.570 0.010 0.000 2.394 551 I HA -0.205 3.965 4.170 0.000 0.000 0.251 551 I C 2.345 178.460 176.117 -0.004 0.000 1.136 551 I CA 1.196 62.498 61.300 0.004 0.000 1.425 551 I CB -0.936 37.070 38.000 0.010 0.000 1.079 551 I HN 0.186 nan 8.210 nan 0.000 0.425 552 K N 0.649 121.055 120.400 0.009 0.000 2.062 552 K HA 0.019 4.339 4.320 0.000 0.000 0.205 552 K C 2.129 178.658 176.600 -0.119 0.000 1.051 552 K CA 1.223 57.502 56.287 -0.014 0.000 0.941 552 K CB -0.340 32.221 32.500 0.101 0.000 0.719 552 K HN 0.297 nan 8.250 nan 0.000 0.440 553 L N 0.598 121.753 121.223 -0.114 0.000 2.017 553 L HA -0.184 4.156 4.340 0.000 0.000 0.208 553 L C 2.432 179.233 176.870 -0.115 0.000 1.073 553 L CA 1.159 55.895 54.840 -0.174 0.000 0.745 553 L CB -0.456 41.540 42.059 -0.105 0.000 0.894 553 L HN 0.102 nan 8.230 nan 0.000 0.432 554 I N -0.087 120.447 120.570 -0.060 0.000 2.226 554 I HA -0.310 3.860 4.170 0.000 0.000 0.245 554 I C 2.210 178.316 176.117 -0.018 0.000 1.100 554 I CA 1.527 62.811 61.300 -0.026 0.000 1.374 554 I CB -0.379 37.615 38.000 -0.010 0.000 1.057 554 I HN 0.299 nan 8.210 nan 0.000 0.413 555 D N 1.346 121.725 120.400 -0.035 0.000 2.097 555 D HA -0.167 4.473 4.640 0.000 0.000 0.195 555 D C 2.182 178.458 176.300 -0.039 0.000 0.989 555 D CA 1.368 55.351 54.000 -0.028 0.000 0.827 555 D CB -0.046 40.734 40.800 -0.032 0.000 0.966 555 D HN 0.276 nan 8.370 nan 0.000 0.456 556 I N 0.401 120.914 120.570 -0.095 0.000 2.264 556 I HA -0.289 3.881 4.170 0.000 0.000 0.248 556 I C 2.394 178.500 176.117 -0.019 0.000 1.111 556 I CA 1.132 62.367 61.300 -0.108 0.000 1.382 556 I CB -0.384 37.473 38.000 -0.239 0.000 1.060 556 I HN 0.072 nan 8.210 nan 0.000 0.418 557 A N 0.402 123.231 122.820 0.014 0.000 1.930 557 A HA -0.186 4.134 4.320 0.000 0.000 0.217 557 A C 2.474 180.160 177.584 0.170 0.000 1.175 557 A CA 1.176 53.302 52.037 0.149 0.000 0.627 557 A CB -0.510 18.564 19.000 0.122 0.000 0.815 557 A HN 0.296 nan 8.150 nan 0.000 0.443 558 R N -0.454 120.092 120.500 0.077 0.000 2.115 558 R HA -0.094 4.246 4.340 0.000 0.000 0.226 558 R C 2.216 178.528 176.300 0.020 0.000 1.100 558 R CA 1.461 57.592 56.100 0.052 0.000 0.980 558 R CB -0.183 30.136 30.300 0.031 0.000 0.875 558 R HN 0.721 nan 8.270 nan 0.000 0.445 559 Q N -0.936 118.872 119.800 0.014 0.000 2.020 559 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 559 Q C 2.007 177.985 176.000 -0.036 0.000 0.974 559 Q CA 1.817 57.619 55.803 -0.001 0.000 0.829 559 Q CB -0.123 28.618 28.738 0.005 0.000 0.894 559 Q HN 0.252 nan 8.270 nan 0.000 0.433 560 T N 1.555 116.102 114.554 -0.012 0.000 2.653 560 T HA -0.259 4.091 4.350 0.000 0.000 0.268 560 T C 1.950 176.521 174.700 -0.215 0.000 1.035 560 T CA 1.536 63.610 62.100 -0.043 0.000 1.154 560 T CB -0.442 68.504 68.868 0.130 0.000 0.862 560 T HN 0.434 nan 8.240 nan 0.000 0.441 561 A N 1.157 123.853 122.820 -0.208 0.000 1.873 561 A HA -0.238 4.082 4.320 0.000 0.000 0.218 561 A C 2.271 179.660 177.584 -0.325 0.000 1.193 561 A CA 2.279 54.106 52.037 -0.350 0.000 0.629 561 A CB -0.939 17.973 19.000 -0.148 0.000 0.826 561 A HN 0.464 nan 8.150 nan 0.000 0.447 562 Q N -0.231 119.459 119.800 -0.183 0.000 2.112 562 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 562 Q C 1.923 177.741 176.000 -0.304 0.000 0.987 562 Q CA 2.435 58.144 55.803 -0.158 0.000 0.858 562 Q CB -0.989 27.724 28.738 -0.041 0.000 0.905 562 Q HN 0.532 nan 8.270 nan 0.000 0.420 563 G N -0.617 107.981 108.800 -0.336 0.000 2.403 563 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 563 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 563 G C 1.266 175.923 174.900 -0.406 0.000 1.154 563 G CA 0.787 45.646 45.100 -0.402 0.000 0.784 563 G HN 0.245 nan 8.290 nan 0.000 0.538 564 M N 1.126 120.343 119.600 -0.639 0.000 2.117 564 M HA -0.026 4.454 4.480 0.000 0.000 0.262 564 M C 2.078 177.756 176.300 -1.037 0.000 1.065 564 M CA 1.260 55.928 55.300 -1.052 0.000 1.114 564 M CB -0.983 30.460 32.600 -1.929 0.000 1.361 564 M HN 0.233 nan 8.290 nan 0.000 0.408 565 D N -0.266 119.673 120.400 -0.768 0.000 2.133 565 D HA -0.245 4.395 4.640 0.000 0.000 0.195 565 D C 1.946 178.082 176.300 -0.273 0.000 0.997 565 D CA 1.449 55.221 54.000 -0.381 0.000 0.840 565 D CB -0.306 40.387 40.800 -0.178 0.000 0.947 565 D HN 0.380 nan 8.370 nan 0.000 0.452 566 Y N 0.862 120.933 120.300 -0.381 0.000 2.070 566 Y HA -0.203 4.348 4.550 0.000 0.000 0.280 566 Y C 2.297 178.080 175.900 -0.196 0.000 1.148 566 Y CA 1.865 59.791 58.100 -0.290 0.000 1.125 566 Y CB -0.669 37.511 38.460 -0.468 0.000 0.975 566 Y HN 0.021 nan 8.280 nan 0.000 0.492 567 L N -0.681 120.425 121.223 -0.196 0.000 1.990 567 L HA -0.350 3.991 4.340 0.000 0.000 0.213 567 L C 2.517 179.323 176.870 -0.107 0.000 1.072 567 L CA 2.129 56.892 54.840 -0.128 0.000 0.755 567 L CB -0.924 41.135 42.059 -0.001 0.000 0.889 567 L HN 0.420 nan 8.230 nan 0.000 0.432 568 H N -1.002 117.867 119.070 -0.335 0.000 2.421 568 H HA -0.094 4.462 4.556 0.000 0.000 0.298 568 H C 2.257 177.368 175.328 -0.363 0.000 1.087 568 H CA 0.544 56.261 56.048 -0.551 0.000 1.330 568 H CB 0.091 29.300 29.762 -0.921 0.000 1.388 568 H HN 0.419 nan 8.280 nan 0.000 0.526 569 A N 1.108 123.826 122.820 -0.169 0.000 2.070 569 A HA -0.118 4.202 4.320 0.000 0.000 0.220 569 A C 1.801 179.310 177.584 -0.124 0.000 1.159 569 A CA 1.131 53.089 52.037 -0.131 0.000 0.656 569 A CB -0.040 18.865 19.000 -0.158 0.000 0.800 569 A HN 0.291 nan 8.150 nan 0.000 0.453 570 K N -0.452 119.842 120.400 -0.175 0.000 2.397 570 K HA 0.241 4.561 4.320 0.000 0.000 0.202 570 K C -0.001 176.596 176.600 -0.005 0.000 1.022 570 K CA 0.393 56.598 56.287 -0.137 0.000 1.141 570 K CB 0.314 32.654 32.500 -0.267 0.000 0.857 570 K HN 0.269 nan 8.250 nan 0.000 0.514 571 S N 1.073 116.835 115.700 0.102 0.000 3.635 571 S HA -0.150 4.320 4.470 0.000 0.000 0.328 571 S C 0.023 174.747 174.600 0.207 0.000 1.135 571 S CA 0.486 58.829 58.200 0.239 0.000 0.942 571 S CB -1.362 61.918 63.200 0.133 0.000 0.930 571 S HN 0.352 nan 8.310 nan 0.000 0.512 572 I N 1.653 122.343 120.570 0.200 0.000 2.321 572 I HA 0.421 4.591 4.170 0.000 0.000 0.291 572 I C 0.348 176.662 176.117 0.328 0.000 0.998 572 I CA -0.396 61.025 61.300 0.202 0.000 1.227 572 I CB 1.106 39.199 38.000 0.156 0.000 1.368 572 I HN 0.187 nan 8.210 nan 0.000 0.466 573 I N 5.598 126.329 120.570 0.267 0.000 2.354 573 I HA 0.161 4.331 4.170 0.000 0.000 0.292 573 I C 1.095 177.313 176.117 0.168 0.000 0.989 573 I CA -0.528 60.947 61.300 0.291 0.000 1.188 573 I CB 1.647 39.772 38.000 0.209 0.000 1.342 573 I HN 0.683 nan 8.210 nan 0.000 0.457 574 H N 7.150 126.272 119.070 0.087 0.000 2.415 574 H HA 0.061 4.617 4.556 0.000 0.000 0.297 574 H C 0.912 176.167 175.328 -0.121 0.000 1.048 574 H CA 1.258 57.248 56.048 -0.098 0.000 1.365 574 H CB 0.507 30.145 29.762 -0.206 0.000 1.421 574 H HN 0.601 nan 8.280 nan 0.000 0.533 575 R N -0.367 120.217 120.500 0.140 0.000 4.016 575 R HA -0.202 4.138 4.340 0.000 0.000 0.385 575 R C -0.386 175.953 176.300 0.066 0.000 1.158 575 R CA 1.250 57.330 56.100 -0.035 0.000 1.117 575 R CB -1.470 28.554 30.300 -0.461 0.000 1.635 575 R HN 0.310 nan 8.270 nan 0.000 0.560 576 D N -0.170 120.395 120.400 0.276 0.000 2.881 576 D HA 0.174 4.814 4.640 0.000 0.000 0.325 576 D C -0.452 175.852 176.300 0.005 0.000 1.621 576 D CA -0.281 53.813 54.000 0.156 0.000 0.785 576 D CB 0.393 41.230 40.800 0.061 0.000 1.233 576 D HN 0.137 nan 8.370 nan 0.000 0.447 577 L N 1.945 123.084 121.223 -0.141 0.000 2.490 577 L HA 0.180 4.521 4.340 0.000 0.000 0.274 577 L C -0.178 176.436 176.870 -0.428 0.000 1.201 577 L CA 0.810 55.389 54.840 -0.436 0.000 0.869 577 L CB 0.115 42.033 42.059 -0.234 0.000 1.123 577 L HN 0.215 nan 8.230 nan 0.000 0.484 578 K N 0.856 120.882 120.400 -0.624 0.000 2.653 578 K HA 0.084 4.404 4.320 0.000 0.000 0.274 578 K C 0.223 176.412 176.600 -0.685 0.000 0.974 578 K CA -0.159 55.419 56.287 -1.181 0.000 0.868 578 K CB 0.720 32.146 32.500 -1.790 0.000 1.408 578 K HN 0.423 nan 8.250 nan 0.000 0.397 579 S N 1.012 116.477 115.700 -0.392 0.000 2.488 579 S HA -0.200 4.270 4.470 0.000 0.000 0.246 579 S C 1.020 175.507 174.600 -0.188 0.000 0.992 579 S CA 1.236 59.378 58.200 -0.097 0.000 0.963 579 S CB -0.621 62.714 63.200 0.225 0.000 0.754 579 S HN 0.623 nan 8.310 nan 0.000 0.519 580 N N 2.471 120.957 118.700 -0.357 0.000 2.270 580 N HA 0.011 4.751 4.740 0.000 0.000 0.181 580 N C 0.627 175.784 175.510 -0.588 0.000 1.016 580 N CA 1.043 53.851 53.050 -0.403 0.000 0.870 580 N CB -0.352 37.860 38.487 -0.458 0.000 0.979 580 N HN 0.480 nan 8.380 nan 0.000 0.431 581 N N 0.478 118.849 118.700 -0.549 0.000 2.280 581 N HA 0.183 4.923 4.740 0.000 0.000 0.192 581 N C -0.128 175.034 175.510 -0.579 0.000 1.109 581 N CA 0.054 52.795 53.050 -0.514 0.000 0.855 581 N CB 0.903 39.260 38.487 -0.218 0.000 0.974 581 N HN 0.235 nan 8.380 nan 0.000 0.482 582 I N 1.421 121.639 120.570 -0.587 0.000 2.291 582 I HA 0.229 4.400 4.170 0.000 0.000 0.290 582 I C -0.679 175.191 176.117 -0.413 0.000 1.050 582 I CA -0.463 60.626 61.300 -0.352 0.000 1.245 582 I CB 0.069 37.953 38.000 -0.193 0.000 1.405 582 I HN -0.228 nan 8.210 nan 0.000 0.478 583 F N 6.345 126.289 119.950 -0.010 0.000 2.420 583 F HA 0.417 4.944 4.527 0.000 0.000 0.342 583 F C 0.089 175.899 175.800 0.017 0.000 1.113 583 F CA -0.662 57.338 58.000 -0.001 0.000 1.059 583 F CB 1.246 40.221 39.000 -0.041 0.000 1.128 583 F HN 0.259 nan 8.300 nan 0.000 0.475 584 L N 4.511 125.856 121.223 0.204 0.000 2.270 584 L HA 0.220 4.561 4.340 0.000 0.000 0.286 584 L C 0.119 177.084 176.870 0.160 0.000 1.059 584 L CA -0.189 54.731 54.840 0.134 0.000 0.839 584 L CB 0.041 42.140 42.059 0.066 0.000 1.221 584 L HN 0.626 nan 8.230 nan 0.000 0.431 585 H N 5.184 124.279 119.070 0.043 0.000 2.548 585 H HA 0.057 4.614 4.556 0.000 0.000 0.331 585 H C 0.067 175.408 175.328 0.023 0.000 1.093 585 H CA -0.427 55.625 56.048 0.007 0.000 1.367 585 H CB 1.121 30.876 29.762 -0.013 0.000 1.455 585 H HN 0.574 nan 8.280 nan 0.000 0.519 586 E N 3.250 123.125 120.200 -0.543 0.000 2.551 586 E HA -0.282 4.068 4.350 0.000 0.000 0.251 586 E C 0.159 176.673 176.600 -0.143 0.000 1.210 586 E CA 1.431 57.600 56.400 -0.385 0.000 0.725 586 E CB -1.099 28.277 29.700 -0.541 0.000 1.290 586 E HN 0.871 nan 8.360 nan 0.000 0.413 587 D N -2.340 118.030 120.400 -0.049 0.000 2.978 587 D HA -0.228 4.412 4.640 0.000 0.000 0.205 587 D C 0.948 177.253 176.300 0.008 0.000 1.093 587 D CA 1.584 55.592 54.000 0.014 0.000 1.006 587 D CB -0.770 40.051 40.800 0.035 0.000 1.116 587 D HN 0.396 nan 8.370 nan 0.000 0.419 588 L N -3.149 118.063 121.223 -0.019 0.000 3.386 588 L HA 0.446 4.786 4.340 0.000 0.000 0.307 588 L C -0.311 176.557 176.870 -0.002 0.000 1.235 588 L CA 0.404 55.238 54.840 -0.010 0.000 1.056 588 L CB -0.297 41.756 42.059 -0.009 0.000 1.453 588 L HN -0.116 nan 8.230 nan 0.000 0.615 589 T N 1.108 115.673 114.554 0.018 0.000 2.879 589 T HA 0.629 4.979 4.350 0.000 0.000 0.290 589 T C -0.393 174.353 174.700 0.077 0.000 0.993 589 T CA -0.316 61.818 62.100 0.057 0.000 0.975 589 T CB 2.852 71.789 68.868 0.114 0.000 0.981 589 T HN -0.085 nan 8.240 nan 0.000 0.439 590 V N 4.989 124.933 119.914 0.051 0.000 2.407 590 V HA 0.443 4.563 4.120 0.000 0.000 0.278 590 V C -0.163 175.977 176.094 0.075 0.000 1.037 590 V CA -0.621 61.709 62.300 0.051 0.000 0.900 590 V CB 1.078 32.906 31.823 0.009 0.000 0.983 590 V HN 0.623 nan 8.190 nan 0.000 0.459 591 K N 5.773 126.244 120.400 0.119 0.000 2.358 591 K HA 0.563 4.883 4.320 0.000 0.000 0.260 591 K C -0.726 175.996 176.600 0.203 0.000 0.956 591 K CA -0.463 55.909 56.287 0.141 0.000 0.834 591 K CB 2.503 35.078 32.500 0.124 0.000 1.102 591 K HN 0.508 nan 8.250 nan 0.000 0.431 592 I N 2.146 122.816 120.570 0.166 0.000 2.352 592 I HA 0.208 4.378 4.170 0.000 0.000 0.290 592 I C 0.894 177.222 176.117 0.351 0.000 1.036 592 I CA -0.158 61.235 61.300 0.154 0.000 1.336 592 I CB 1.119 39.154 38.000 0.059 0.000 1.407 592 I HN 0.554 nan 8.210 nan 0.000 0.497 593 G N 3.545 112.575 108.800 0.383 0.000 2.511 593 G HA2 0.428 4.388 3.960 0.000 0.000 0.318 593 G HA3 0.428 4.388 3.960 0.000 0.000 0.318 593 G C -0.834 174.305 174.900 0.398 0.000 1.210 593 G CA -0.220 45.202 45.100 0.538 0.000 0.969 593 G HN 0.681 nan 8.290 nan 0.000 0.484 594 D N -0.948 119.704 120.400 0.421 0.000 4.520 594 D HA -0.177 4.463 4.640 0.000 0.000 0.245 594 D C -0.748 175.568 176.300 0.027 0.000 1.068 594 D CA 0.212 54.365 54.000 0.255 0.000 1.211 594 D CB -0.971 39.940 40.800 0.184 0.000 0.818 594 D HN 0.218 nan 8.370 nan 0.000 0.392 595 F N 1.253 121.141 119.950 -0.104 0.000 2.837 595 F HA 0.398 4.925 4.527 0.000 0.000 0.298 595 F C 2.112 177.815 175.800 -0.161 0.000 1.161 595 F CA 0.065 57.910 58.000 -0.259 0.000 1.353 595 F CB 0.704 39.575 39.000 -0.215 0.000 0.951 595 F HN 0.358 nan 8.300 nan 0.000 0.508 596 G N -0.123 108.716 108.800 0.066 0.000 2.470 596 G HA2 -0.130 3.830 3.960 0.000 0.000 0.220 596 G HA3 -0.130 3.830 3.960 0.000 0.000 0.220 596 G C 1.289 176.305 174.900 0.193 0.000 1.121 596 G CA 0.662 45.875 45.100 0.187 0.000 0.766 596 G HN 0.438 nan 8.290 nan 0.000 0.553 597 L N 0.027 121.261 121.223 0.017 0.000 2.906 597 L HA 0.451 4.791 4.340 0.000 0.000 0.255 597 L C 1.296 178.091 176.870 -0.126 0.000 1.166 597 L CA -0.489 54.342 54.840 -0.015 0.000 0.977 597 L CB 0.544 42.556 42.059 -0.077 0.000 1.313 597 L HN 0.154 nan 8.230 nan 0.000 0.549 598 A N 0.458 123.199 122.820 -0.131 0.000 2.332 598 A HA 0.658 4.978 4.320 0.000 0.000 0.258 598 A C 0.327 177.885 177.584 -0.043 0.000 1.087 598 A CA 0.131 52.107 52.037 -0.101 0.000 0.802 598 A CB 0.286 19.277 19.000 -0.015 0.000 1.042 598 A HN 0.249 nan 8.150 nan 0.000 0.489 599 T N -1.794 112.749 114.554 -0.019 0.000 2.841 599 T HA 0.708 5.058 4.350 0.000 0.000 0.296 599 T C -0.410 174.303 174.700 0.022 0.000 1.166 599 T CA -0.609 61.484 62.100 -0.011 0.000 1.007 599 T CB 1.082 69.935 68.868 -0.025 0.000 1.253 599 T HN 0.745 nan 8.240 nan 0.000 0.511 614 S N -0.427 115.309 115.700 0.059 0.000 2.626 614 S HA 0.415 4.885 4.470 0.000 0.000 0.303 614 S C 0.402 175.009 174.600 0.011 0.000 1.256 614 S CA 1.079 59.302 58.200 0.039 0.000 1.069 614 S CB -0.308 62.909 63.200 0.028 0.000 0.807 614 S HN 0.966 nan 8.310 nan 0.000 0.500 615 G N 3.560 112.379 108.800 0.032 0.000 3.432 615 G HA2 0.258 4.218 3.960 0.000 0.000 0.124 615 G HA3 0.258 4.218 3.960 0.000 0.000 0.124 615 G C -0.787 174.146 174.900 0.056 0.000 1.237 615 G CA 0.060 45.169 45.100 0.015 0.000 1.347 615 G HN 0.933 nan 8.290 nan 0.000 0.654 616 S N 1.395 117.146 115.700 0.084 0.000 2.433 616 S HA 0.548 5.019 4.470 0.000 0.000 0.310 616 S C 0.971 175.727 174.600 0.259 0.000 1.097 616 S CA -0.383 57.918 58.200 0.168 0.000 1.103 616 S CB 1.534 64.815 63.200 0.135 0.000 0.992 616 S HN 0.788 nan 8.310 nan 0.000 0.469 617 I N -0.651 120.077 120.570 0.264 0.000 3.939 617 I HA 0.228 4.398 4.170 0.000 0.000 0.313 617 I C 0.889 177.154 176.117 0.247 0.000 1.274 617 I CA 0.097 61.529 61.300 0.220 0.000 1.301 617 I CB -0.149 37.929 38.000 0.131 0.000 1.105 617 I HN 0.404 nan 8.210 nan 0.000 0.427 618 L N 0.635 121.999 121.223 0.234 0.000 2.450 618 L HA -0.024 4.316 4.340 0.000 0.000 0.224 618 L C 1.800 178.548 176.870 -0.202 0.000 1.149 618 L CA 1.705 56.509 54.840 -0.060 0.000 0.816 618 L CB -0.731 41.052 42.059 -0.460 0.000 0.932 618 L HN 0.500 nan 8.230 nan 0.000 0.449 619 W N -2.571 118.832 121.300 0.171 0.000 3.058 619 W HA 0.253 4.913 4.660 0.000 0.000 0.306 619 W C 0.639 177.355 176.519 0.329 0.000 1.188 619 W CA -0.583 56.887 57.345 0.208 0.000 1.651 619 W CB 0.013 29.557 29.460 0.140 0.000 1.051 619 W HN 0.027 nan 8.180 nan 0.000 0.592 620 M N 1.300 121.153 119.600 0.422 0.000 2.269 620 M HA 0.183 4.663 4.480 0.000 0.000 0.350 620 M C 0.777 177.058 176.300 -0.032 0.000 1.429 620 M CA 0.109 55.548 55.300 0.232 0.000 1.063 620 M CB 0.688 33.368 32.600 0.134 0.000 1.841 620 M HN -0.218 nan 8.290 nan 0.000 0.455 621 A N 6.134 128.770 122.820 -0.307 0.000 2.466 621 A HA 0.215 4.535 4.320 0.000 0.000 0.238 621 A C -1.723 175.524 177.584 -0.562 0.000 1.074 621 A CA -1.183 50.224 52.037 -1.050 0.000 0.774 621 A CB -0.389 18.247 19.000 -0.606 0.000 1.015 621 A HN 0.642 nan 8.150 nan 0.000 0.498 622 P HA -0.193 nan 4.420 nan 0.000 0.216 622 P C 0.790 177.943 177.300 -0.246 0.000 1.153 622 P CA 1.907 64.818 63.100 -0.315 0.000 0.858 622 P CB 0.018 31.554 31.700 -0.274 0.000 0.789 623 E N -0.856 119.199 120.200 -0.241 0.000 2.204 623 E HA -0.109 4.241 4.350 0.000 0.000 0.195 623 E C 1.774 178.246 176.600 -0.213 0.000 0.990 623 E CA 0.874 57.159 56.400 -0.191 0.000 0.821 623 E CB -1.047 28.557 29.700 -0.160 0.000 0.750 623 E HN 0.114 nan 8.360 nan 0.000 0.477 624 V N 0.917 120.682 119.914 -0.249 0.000 2.446 624 V HA -0.121 3.999 4.120 0.000 0.000 0.244 624 V C 2.178 178.154 176.094 -0.195 0.000 1.039 624 V CA 1.044 63.166 62.300 -0.297 0.000 1.045 624 V CB -0.267 31.379 31.823 -0.296 0.000 0.681 624 V HN 0.279 nan 8.190 nan 0.000 0.459 625 I N 0.592 121.068 120.570 -0.157 0.000 2.454 625 I HA -0.140 4.030 4.170 0.000 0.000 0.254 625 I C 1.193 177.257 176.117 -0.088 0.000 1.156 625 I CA 1.030 62.269 61.300 -0.102 0.000 1.433 625 I CB 0.030 37.966 38.000 -0.107 0.000 1.082 625 I HN 0.398 nan 8.210 nan 0.000 0.432 626 R N 0.974 121.408 120.500 -0.110 0.000 2.288 626 R HA 0.400 4.741 4.340 0.000 0.000 0.326 626 R C -0.707 175.540 176.300 -0.087 0.000 0.959 626 R CA -0.653 55.397 56.100 -0.083 0.000 0.834 626 R CB 0.847 31.092 30.300 -0.091 0.000 1.157 626 R HN -0.061 nan 8.270 nan 0.000 0.470 627 M N 4.408 123.969 119.600 -0.066 0.000 2.341 627 M HA 0.081 4.561 4.480 0.000 0.000 0.336 627 M C -0.842 175.423 176.300 -0.058 0.000 1.489 627 M CA 0.482 55.740 55.300 -0.071 0.000 1.278 627 M CB 0.118 32.692 32.600 -0.045 0.000 1.657 627 M HN 0.761 nan 8.290 nan 0.000 0.455 628 Q N 1.644 121.400 119.800 -0.073 0.000 2.507 628 Q HA 0.338 4.678 4.340 0.000 0.000 0.242 628 Q C -1.314 174.645 176.000 -0.067 0.000 0.911 628 Q CA -0.764 55.005 55.803 -0.058 0.000 1.019 628 Q CB 0.702 29.410 28.738 -0.050 0.000 1.523 628 Q HN 0.521 nan 8.270 nan 0.000 0.459 629 D N 1.911 122.278 120.400 -0.055 0.000 2.626 629 D HA 0.169 4.809 4.640 0.000 0.000 0.260 629 D C 0.740 177.022 176.300 -0.032 0.000 1.281 629 D CA 0.016 53.993 54.000 -0.038 0.000 1.098 629 D CB 0.252 41.034 40.800 -0.029 0.000 0.923 629 D HN 0.405 nan 8.370 nan 0.000 0.233 630 K N -0.628 119.760 120.400 -0.020 0.000 2.116 630 K HA 0.069 4.389 4.320 0.000 0.000 0.203 630 K C 0.226 176.825 176.600 -0.000 0.000 1.052 630 K CA 0.545 56.828 56.287 -0.006 0.000 0.952 630 K CB -0.164 32.336 32.500 0.001 0.000 0.729 630 K HN 0.175 nan 8.250 nan 0.000 0.446 631 N N 0.977 119.670 118.700 -0.011 0.000 2.696 631 N HA 0.120 4.860 4.740 0.000 0.000 0.246 631 N C -2.087 173.397 175.510 -0.042 0.000 1.057 631 N CA -1.192 51.859 53.050 0.003 0.000 0.867 631 N CB 1.333 39.830 38.487 0.017 0.000 1.141 631 N HN -0.055 nan 8.380 nan 0.000 0.517 632 P HA -0.073 nan 4.420 nan 0.000 0.224 632 P C -0.405 176.784 177.300 -0.185 0.000 1.157 632 P CA 0.601 63.576 63.100 -0.209 0.000 0.799 632 P CB 0.248 31.740 31.700 -0.346 0.000 0.809 633 Y N 1.558 121.857 120.300 -0.002 0.000 2.402 633 Y HA 0.232 4.782 4.550 -0.000 0.000 0.333 633 Y C 1.421 177.317 175.900 -0.008 0.000 1.076 633 Y CA 0.055 58.166 58.100 0.018 0.000 1.299 633 Y CB 0.529 39.010 38.460 0.034 0.000 1.197 633 Y HN 0.046 nan 8.280 nan 0.000 0.517 634 S N 1.819 117.624 115.700 0.176 0.000 2.671 634 S HA 0.413 4.883 4.470 0.000 0.000 0.277 634 S C 0.314 175.008 174.600 0.157 0.000 1.165 634 S CA -1.017 57.210 58.200 0.044 0.000 0.822 634 S CB 0.422 63.615 63.200 -0.011 0.000 1.150 634 S HN 0.626 nan 8.310 nan 0.000 0.479 635 F N 0.808 120.718 119.950 -0.068 0.000 2.147 635 F HA -0.231 4.296 4.527 0.000 0.000 0.301 635 F C 2.666 178.513 175.800 0.078 0.000 1.084 635 F CA 1.351 59.232 58.000 -0.199 0.000 1.268 635 F CB -0.155 38.667 39.000 -0.296 0.000 1.009 635 F HN 0.569 nan 8.300 nan 0.000 0.486 636 Q N 0.050 120.006 119.800 0.259 0.000 2.172 636 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 636 Q C 2.332 178.472 176.000 0.234 0.000 0.964 636 Q CA 1.559 57.485 55.803 0.205 0.000 0.855 636 Q CB -0.273 28.538 28.738 0.122 0.000 0.918 636 Q HN 0.358 nan 8.270 nan 0.000 0.444 637 S N 0.016 115.853 115.700 0.229 0.000 2.423 637 S HA -0.153 4.317 4.470 0.000 0.000 0.231 637 S C 1.215 176.034 174.600 0.364 0.000 1.014 637 S CA 1.249 59.596 58.200 0.246 0.000 0.965 637 S CB -0.115 63.221 63.200 0.227 0.000 0.785 637 S HN 0.201 nan 8.310 nan 0.000 0.495 638 D N 1.635 122.286 120.400 0.418 0.000 2.103 638 D HA 0.019 4.659 4.640 0.000 0.000 0.199 638 D C 2.150 178.759 176.300 0.515 0.000 0.978 638 D CA 1.006 55.298 54.000 0.487 0.000 0.829 638 D CB -0.593 40.592 40.800 0.642 0.000 0.981 638 D HN 0.286 nan 8.370 nan 0.000 0.464 639 V N 0.700 120.886 119.914 0.453 0.000 2.324 639 V HA -0.302 3.818 4.120 0.000 0.000 0.250 639 V C 2.211 178.488 176.094 0.305 0.000 1.060 639 V CA 1.703 64.140 62.300 0.228 0.000 1.042 639 V CB -0.741 31.070 31.823 -0.020 0.000 0.650 639 V HN 0.262 nan 8.190 nan 0.000 0.450 640 Y N 1.173 121.587 120.300 0.189 0.000 2.181 640 Y HA -0.219 4.332 4.550 0.000 0.000 0.288 640 Y C 2.394 178.410 175.900 0.193 0.000 1.146 640 Y CA 1.699 59.886 58.100 0.146 0.000 1.164 640 Y CB -0.452 38.075 38.460 0.111 0.000 0.982 640 Y HN 0.156 nan 8.280 nan 0.000 0.515 641 A N 0.210 123.313 122.820 0.473 0.000 1.883 641 A HA -0.263 4.057 4.320 0.000 0.000 0.217 641 A C 2.156 179.970 177.584 0.383 0.000 1.186 641 A CA 1.721 54.039 52.037 0.468 0.000 0.624 641 A CB -1.633 17.629 19.000 0.435 0.000 0.822 641 A HN 0.687 nan 8.150 nan 0.000 0.444 642 F N 1.446 121.533 119.950 0.228 0.000 2.202 642 F HA -0.051 4.476 4.527 0.000 0.000 0.301 642 F C 2.185 178.041 175.800 0.094 0.000 1.082 642 F CA 1.353 59.466 58.000 0.188 0.000 1.313 642 F CB -0.701 38.480 39.000 0.303 0.000 1.024 642 F HN 0.177 nan 8.300 nan 0.000 0.495 643 G N 1.035 109.774 108.800 -0.102 0.000 2.450 643 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 643 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 643 G C 1.620 176.321 174.900 -0.331 0.000 1.130 643 G CA 1.082 45.999 45.100 -0.305 0.000 0.760 643 G HN 0.402 nan 8.290 nan 0.000 0.557 644 I N 1.457 121.863 120.570 -0.272 0.000 2.500 644 I HA -0.061 4.109 4.170 0.000 0.000 0.252 644 I C 3.023 179.112 176.117 -0.047 0.000 1.142 644 I CA 0.967 62.106 61.300 -0.268 0.000 1.451 644 I CB -0.767 36.948 38.000 -0.476 0.000 1.093 644 I HN 0.222 nan 8.210 nan 0.000 0.430 645 V N -1.167 118.788 119.914 0.069 0.000 2.667 645 V HA -0.121 3.999 4.120 0.000 0.000 0.252 645 V C 2.295 178.317 176.094 -0.119 0.000 1.065 645 V CA 1.011 63.375 62.300 0.107 0.000 1.083 645 V CB -0.712 31.186 31.823 0.126 0.000 0.692 645 V HN 0.242 nan 8.190 nan 0.000 0.468 646 L N -0.872 120.141 121.223 -0.352 0.000 2.012 646 L HA -0.165 4.175 4.340 0.000 0.000 0.210 646 L C 2.659 179.438 176.870 -0.152 0.000 1.073 646 L CA 2.730 57.367 54.840 -0.337 0.000 0.748 646 L CB -0.706 41.077 42.059 -0.461 0.000 0.891 646 L HN 0.504 nan 8.230 nan 0.000 0.431 647 Y N 1.032 121.187 120.300 -0.240 0.000 2.128 647 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 647 Y C 2.490 178.307 175.900 -0.138 0.000 1.154 647 Y CA 1.991 59.973 58.100 -0.197 0.000 1.149 647 Y CB -0.172 38.136 38.460 -0.254 0.000 0.976 647 Y HN 0.204 nan 8.280 nan 0.000 0.505 648 E N 0.199 120.411 120.200 0.020 0.000 2.070 648 E HA -0.257 4.093 4.350 0.000 0.000 0.197 648 E C 2.254 178.800 176.600 -0.090 0.000 1.004 648 E CA 1.745 58.156 56.400 0.018 0.000 0.805 648 E CB -0.399 29.412 29.700 0.186 0.000 0.744 648 E HN 0.516 nan 8.360 nan 0.000 0.451 649 L N 0.151 121.312 121.223 -0.103 0.000 2.012 649 L HA -0.194 4.146 4.340 0.000 0.000 0.210 649 L C 2.430 179.219 176.870 -0.135 0.000 1.073 649 L CA 0.833 55.598 54.840 -0.125 0.000 0.748 649 L CB -0.263 41.714 42.059 -0.137 0.000 0.891 649 L HN 0.252 nan 8.230 nan 0.000 0.431 650 M N -1.168 118.328 119.600 -0.173 0.000 2.541 650 M HA -0.004 4.476 4.480 0.000 0.000 0.252 650 M C 2.050 178.215 176.300 -0.225 0.000 1.125 650 M CA 1.264 56.461 55.300 -0.172 0.000 1.091 650 M CB -0.974 31.530 32.600 -0.159 0.000 1.420 650 M HN 0.394 nan 8.290 nan 0.000 0.486 651 T N -4.312 110.044 114.554 -0.330 0.000 2.971 651 T HA 0.337 4.687 4.350 0.000 0.000 0.252 651 T C 1.457 176.033 174.700 -0.207 0.000 1.022 651 T CA 0.746 62.633 62.100 -0.356 0.000 0.980 651 T CB 0.143 68.585 68.868 -0.711 0.000 1.044 651 T HN 0.460 nan 8.240 nan 0.000 0.501 652 G N 1.238 109.952 108.800 -0.143 0.000 2.203 652 G HA2 -0.237 3.723 3.960 0.000 0.000 0.263 652 G HA3 -0.237 3.723 3.960 0.000 0.000 0.263 652 G C -0.238 174.684 174.900 0.038 0.000 1.012 652 G CA 0.558 45.629 45.100 -0.048 0.000 0.749 652 G HN 0.750 nan 8.290 nan 0.000 0.512 653 Q N -1.397 118.408 119.800 0.007 0.000 2.421 653 Q HA 0.614 4.954 4.340 0.000 0.000 0.280 653 Q C -0.082 175.914 176.000 -0.007 0.000 1.085 653 Q CA -1.008 54.798 55.803 0.004 0.000 0.807 653 Q CB 1.913 30.602 28.738 -0.082 0.000 1.405 653 Q HN 0.232 nan 8.270 nan 0.000 0.419 654 L N 3.962 125.048 121.223 -0.228 0.000 2.380 654 L HA 0.317 4.657 4.340 0.000 0.000 0.273 654 L C -1.919 174.874 176.870 -0.129 0.000 1.138 654 L CA -1.578 53.112 54.840 -0.251 0.000 0.832 654 L CB 0.392 42.226 42.059 -0.375 0.000 1.124 654 L HN 0.355 nan 8.230 nan 0.000 0.454 655 P HA -0.068 nan 4.420 nan 0.000 0.270 655 P C -0.765 176.178 177.300 -0.595 0.000 1.223 655 P CA 0.017 62.702 63.100 -0.692 0.000 0.785 655 P CB 0.208 30.971 31.700 -1.561 0.000 0.923 656 Y N -1.427 118.809 120.300 -0.107 0.000 3.721 656 Y HA -0.253 4.297 4.550 0.000 0.000 0.218 656 Y C 1.772 177.645 175.900 -0.045 0.000 1.188 656 Y CA 0.726 58.782 58.100 -0.072 0.000 1.607 656 Y CB -3.429 34.979 38.460 -0.087 0.000 1.496 656 Y HN 0.419 nan 8.280 nan 0.000 0.626 657 S N -0.119 115.605 115.700 0.040 0.000 2.419 657 S HA -0.254 4.216 4.470 0.000 0.000 0.235 657 S C 1.561 176.182 174.600 0.035 0.000 1.019 657 S CA 1.355 59.565 58.200 0.016 0.000 0.982 657 S CB -0.456 62.736 63.200 -0.013 0.000 0.789 657 S HN 0.783 nan 8.310 nan 0.000 0.490 658 N N 1.109 119.839 118.700 0.050 0.000 2.463 658 N HA 0.135 4.876 4.740 0.000 0.000 0.181 658 N C 0.182 175.717 175.510 0.042 0.000 1.078 658 N CA 0.176 53.250 53.050 0.039 0.000 0.902 658 N CB -0.465 38.044 38.487 0.037 0.000 0.970 658 N HN 0.481 nan 8.380 nan 0.000 0.451 659 I N 1.734 122.339 120.570 0.058 0.000 2.304 659 I HA 0.101 4.271 4.170 0.000 0.000 0.291 659 I C 0.502 176.644 176.117 0.041 0.000 1.018 659 I CA -0.556 60.771 61.300 0.044 0.000 1.260 659 I CB 1.046 39.069 38.000 0.040 0.000 1.390 659 I HN 0.328 nan 8.210 nan 0.000 0.475 660 N N 4.758 123.476 118.700 0.030 0.000 2.268 660 N HA -0.002 4.738 4.740 0.000 0.000 0.204 660 N C 0.035 175.562 175.510 0.028 0.000 1.124 660 N CA -0.235 52.832 53.050 0.029 0.000 0.838 660 N CB 0.379 38.880 38.487 0.024 0.000 0.994 660 N HN 0.538 nan 8.380 nan 0.000 0.489 661 N N 1.498 120.214 118.700 0.026 0.000 2.443 661 N HA 0.134 4.874 4.740 0.000 0.000 0.269 661 N C 0.295 175.821 175.510 0.027 0.000 0.985 661 N CA -0.337 52.727 53.050 0.024 0.000 0.921 661 N CB 2.069 40.569 38.487 0.021 0.000 1.195 661 N HN 0.112 nan 8.380 nan 0.000 0.492 662 R N 2.759 123.277 120.500 0.031 0.000 2.075 662 R HA -0.089 4.251 4.340 0.000 0.000 0.232 662 R C 0.339 176.658 176.300 0.032 0.000 1.126 662 R CA 1.834 57.956 56.100 0.035 0.000 0.963 662 R CB 0.254 30.579 30.300 0.042 0.000 0.858 662 R HN 0.596 nan 8.270 nan 0.000 0.435 663 D N -0.197 120.222 120.400 0.033 0.000 2.149 663 D HA -0.143 4.497 4.640 0.000 0.000 0.201 663 D C 1.976 178.319 176.300 0.073 0.000 0.972 663 D CA 0.678 54.703 54.000 0.041 0.000 0.835 663 D CB 0.037 40.850 40.800 0.022 0.000 0.966 663 D HN 0.090 nan 8.370 nan 0.000 0.476 664 Q N 0.289 120.128 119.800 0.066 0.000 2.096 664 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 664 Q C 2.369 178.413 176.000 0.072 0.000 0.982 664 Q CA 0.870 56.740 55.803 0.112 0.000 0.850 664 Q CB -0.245 28.534 28.738 0.069 0.000 0.901 664 Q HN 0.460 nan 8.270 nan 0.000 0.422 665 I N 0.466 121.029 120.570 -0.012 0.000 2.394 665 I HA -0.235 3.935 4.170 0.000 0.000 0.251 665 I C 2.117 178.155 176.117 -0.130 0.000 1.136 665 I CA 0.809 62.027 61.300 -0.136 0.000 1.425 665 I CB -0.332 37.587 38.000 -0.136 0.000 1.079 665 I HN 0.141 nan 8.210 nan 0.000 0.425 666 I N -0.366 120.190 120.570 -0.024 0.000 2.277 666 I HA -0.238 3.932 4.170 0.000 0.000 0.243 666 I C 2.612 178.731 176.117 0.004 0.000 1.094 666 I CA 1.101 62.394 61.300 -0.013 0.000 1.393 666 I CB -0.727 37.292 38.000 0.032 0.000 1.078 666 I HN 0.069 nan 8.210 nan 0.000 0.417 667 F N 2.123 122.034 119.950 -0.065 0.000 2.065 667 F HA -0.250 4.277 4.527 0.000 0.000 0.298 667 F C 2.434 178.189 175.800 -0.074 0.000 1.112 667 F CA 1.834 59.802 58.000 -0.053 0.000 1.212 667 F CB -0.370 38.622 39.000 -0.014 0.000 0.975 667 F HN -0.094 nan 8.300 nan 0.000 0.476 668 M N -0.762 118.666 119.600 -0.288 0.000 2.200 668 M HA -0.140 4.340 4.480 0.000 0.000 0.265 668 M C 1.941 178.009 176.300 -0.386 0.000 1.066 668 M CA 1.204 56.280 55.300 -0.373 0.000 1.127 668 M CB -0.188 32.348 32.600 -0.107 0.000 1.379 668 M HN 0.038 nan 8.290 nan 0.000 0.420 669 V N -0.433 119.290 119.914 -0.319 0.000 2.667 669 V HA -0.134 3.986 4.120 0.000 0.000 0.252 669 V C 2.381 178.303 176.094 -0.286 0.000 1.065 669 V CA 1.856 63.987 62.300 -0.281 0.000 1.083 669 V CB -1.441 30.240 31.823 -0.238 0.000 0.692 669 V HN 0.636 nan 8.190 nan 0.000 0.468 670 G N 0.136 108.754 108.800 -0.302 0.000 2.404 670 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 670 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 670 G C 1.615 176.281 174.900 -0.390 0.000 1.174 670 G CA 0.246 45.176 45.100 -0.284 0.000 0.780 670 G HN 0.354 nan 8.290 nan 0.000 0.537 671 R N 0.446 120.564 120.500 -0.637 0.000 2.310 671 R HA 0.128 4.468 4.340 0.000 0.000 0.202 671 R C 1.594 177.357 176.300 -0.894 0.000 0.933 671 R CA 0.594 56.192 56.100 -0.837 0.000 1.054 671 R CB -0.253 29.262 30.300 -1.307 0.000 0.985 671 R HN 0.482 nan 8.270 nan 0.000 0.489 672 G N 0.803 109.224 108.800 -0.632 0.000 2.171 672 G HA2 -0.300 3.661 3.960 0.000 0.000 0.238 672 G HA3 -0.300 3.661 3.960 0.000 0.000 0.238 672 G C 0.414 175.138 174.900 -0.292 0.000 1.039 672 G CA 0.206 45.075 45.100 -0.384 0.000 0.759 672 G HN 0.480 nan 8.290 nan 0.000 0.501 673 Y N -1.205 118.977 120.300 -0.197 0.000 2.476 673 Y HA 0.444 4.994 4.550 0.000 0.000 0.283 673 Y C 1.749 177.570 175.900 -0.131 0.000 1.109 673 Y CA -0.137 57.869 58.100 -0.158 0.000 1.246 673 Y CB 0.607 38.952 38.460 -0.191 0.000 1.068 673 Y HN 0.297 nan 8.280 nan 0.000 0.552 674 L N 1.210 122.409 121.223 -0.041 0.000 2.329 674 L HA 0.454 4.794 4.340 0.000 0.000 0.279 674 L C -0.606 176.238 176.870 -0.044 0.000 1.014 674 L CA -0.490 54.300 54.840 -0.084 0.000 0.814 674 L CB 1.473 43.374 42.059 -0.264 0.000 1.257 674 L HN -0.008 nan 8.230 nan 0.000 0.424 675 S N 2.998 118.734 115.700 0.061 0.000 2.588 675 S HA 0.676 5.146 4.470 0.000 0.000 0.275 675 S C -2.865 171.837 174.600 0.170 0.000 1.130 675 S CA -1.506 56.771 58.200 0.127 0.000 0.855 675 S CB 1.607 64.841 63.200 0.057 0.000 1.116 675 S HN 0.329 nan 8.310 nan 0.000 0.472 676 P HA 0.163 nan 4.420 nan 0.000 0.264 676 P C -0.941 176.288 177.300 -0.119 0.000 1.183 676 P CA 0.226 63.124 63.100 -0.335 0.000 0.763 676 P CB 0.167 31.423 31.700 -0.739 0.000 0.807 677 D N 2.937 123.318 120.400 -0.031 0.000 2.352 677 D HA 0.051 4.692 4.640 0.000 0.000 0.245 677 D C 0.780 177.169 176.300 0.148 0.000 1.224 677 D CA 0.088 54.131 54.000 0.073 0.000 0.879 677 D CB 0.146 40.996 40.800 0.083 0.000 1.057 677 D HN 0.261 nan 8.370 nan 0.000 0.491 678 L N 2.563 123.841 121.223 0.091 0.000 2.599 678 L HA -0.042 4.298 4.340 0.000 0.000 0.230 678 L C 1.947 178.843 176.870 0.044 0.000 1.141 678 L CA 0.253 55.148 54.840 0.092 0.000 0.877 678 L CB -0.178 41.909 42.059 0.047 0.000 1.009 678 L HN 0.349 nan 8.230 nan 0.000 0.447 679 S N -1.407 114.314 115.700 0.035 0.000 2.562 679 S HA -0.042 4.428 4.470 0.000 0.000 0.221 679 S C 1.628 176.224 174.600 -0.007 0.000 0.975 679 S CA 0.137 58.343 58.200 0.010 0.000 0.918 679 S CB -0.078 63.128 63.200 0.011 0.000 0.772 679 S HN 0.380 nan 8.310 nan 0.000 0.531 680 K N 1.695 122.090 120.400 -0.008 0.000 2.418 680 K HA 0.121 4.442 4.320 0.000 0.000 0.195 680 K C 0.572 177.103 176.600 -0.116 0.000 1.035 680 K CA 0.309 56.561 56.287 -0.058 0.000 1.003 680 K CB -0.167 32.295 32.500 -0.063 0.000 0.793 680 K HN 0.521 nan 8.250 nan 0.000 0.494 681 V N 1.920 121.767 119.914 -0.112 0.000 2.617 681 V HA -0.028 4.092 4.120 0.000 0.000 0.304 681 V C 0.302 176.343 176.094 -0.088 0.000 1.040 681 V CA -0.780 61.444 62.300 -0.128 0.000 1.149 681 V CB 0.029 31.799 31.823 -0.090 0.000 0.914 681 V HN 0.285 nan 8.190 nan 0.000 0.487 682 R N 3.456 123.902 120.500 -0.091 0.000 2.694 682 R HA 0.246 4.586 4.340 0.000 0.000 0.268 682 R C 1.415 177.688 176.300 -0.045 0.000 1.061 682 R CA 0.237 56.299 56.100 -0.062 0.000 1.133 682 R CB 0.400 30.665 30.300 -0.058 0.000 1.020 682 R HN 0.950 nan 8.270 nan 0.000 0.475 683 S N 1.632 117.311 115.700 -0.034 0.000 2.402 683 S HA -0.274 4.196 4.470 0.000 0.000 0.233 683 S C 1.187 175.773 174.600 -0.022 0.000 1.030 683 S CA 1.506 59.691 58.200 -0.026 0.000 1.003 683 S CB -0.813 62.374 63.200 -0.021 0.000 0.813 683 S HN 0.926 nan 8.310 nan 0.000 0.477 684 N N -0.152 118.534 118.700 -0.023 0.000 2.322 684 N HA 0.139 4.879 4.740 0.000 0.000 0.194 684 N C 0.318 175.816 175.510 -0.020 0.000 1.126 684 N CA -0.098 52.941 53.050 -0.018 0.000 0.845 684 N CB -0.182 38.296 38.487 -0.014 0.000 0.976 684 N HN 0.384 nan 8.380 nan 0.000 0.475 685 C N 2.311 121.594 119.300 -0.028 0.000 2.648 685 C HA 0.294 4.754 4.460 0.000 0.000 0.415 685 C C -1.838 173.139 174.990 -0.022 0.000 1.366 685 C CA -1.740 57.260 59.018 -0.030 0.000 1.756 685 C CB -0.364 27.350 27.740 -0.045 0.000 2.549 685 C HN 0.388 nan 8.230 nan 0.000 0.597 686 P HA 0.131 nan 4.420 nan 0.000 0.269 686 P C 0.403 177.697 177.300 -0.010 0.000 1.215 686 P CA 0.103 63.197 63.100 -0.010 0.000 0.780 686 P CB 0.469 32.166 31.700 -0.006 0.000 0.898 687 K N 1.344 121.740 120.400 -0.007 0.000 2.148 687 K HA -0.094 4.226 4.320 0.000 0.000 0.204 687 K C 1.820 178.418 176.600 -0.003 0.000 1.050 687 K CA 1.530 57.813 56.287 -0.005 0.000 0.942 687 K CB -0.409 32.089 32.500 -0.003 0.000 0.724 687 K HN 0.458 nan 8.250 nan 0.000 0.446 688 A N 1.163 123.983 122.820 -0.000 0.000 1.969 688 A HA -0.157 4.163 4.320 0.000 0.000 0.218 688 A C 2.084 179.671 177.584 0.005 0.000 1.169 688 A CA 1.210 53.250 52.037 0.004 0.000 0.635 688 A CB -0.278 18.727 19.000 0.007 0.000 0.810 688 A HN 0.230 nan 8.150 nan 0.000 0.445 689 M N 0.014 119.615 119.600 0.001 0.000 2.098 689 M HA -0.019 4.462 4.480 0.000 0.000 0.262 689 M C 1.942 178.235 176.300 -0.011 0.000 1.072 689 M CA 2.237 57.536 55.300 -0.002 0.000 1.133 689 M CB -0.395 32.198 32.600 -0.011 0.000 1.344 689 M HN 0.325 nan 8.290 nan 0.000 0.414 690 K N -0.597 119.793 120.400 -0.015 0.000 2.152 690 K HA -0.208 4.112 4.320 0.000 0.000 0.206 690 K C 2.342 178.937 176.600 -0.009 0.000 1.048 690 K CA 1.479 57.757 56.287 -0.016 0.000 0.933 690 K CB -0.178 32.313 32.500 -0.015 0.000 0.721 690 K HN 0.387 nan 8.250 nan 0.000 0.447 691 R N 0.403 120.901 120.500 -0.004 0.000 2.090 691 R HA -0.095 4.245 4.340 0.000 0.000 0.228 691 R C 2.312 178.613 176.300 0.001 0.000 1.110 691 R CA 0.989 57.089 56.100 -0.000 0.000 0.973 691 R CB -0.135 30.167 30.300 0.002 0.000 0.869 691 R HN 0.218 nan 8.270 nan 0.000 0.440 692 L N 0.538 121.764 121.223 0.005 0.000 2.156 692 L HA -0.031 4.310 4.340 0.000 0.000 0.208 692 L C 2.176 179.048 176.870 0.004 0.000 1.095 692 L CA 1.519 56.367 54.840 0.014 0.000 0.770 692 L CB -0.324 41.757 42.059 0.035 0.000 0.914 692 L HN 0.212 nan 8.230 nan 0.000 0.439 693 M N -0.602 118.988 119.600 -0.016 0.000 2.067 693 M HA -0.197 4.283 4.480 0.000 0.000 0.260 693 M C 2.232 178.505 176.300 -0.045 0.000 1.069 693 M CA 2.128 57.399 55.300 -0.048 0.000 1.117 693 M CB -0.217 32.354 32.600 -0.048 0.000 1.334 693 M HN 0.395 nan 8.290 nan 0.000 0.407 694 A N 0.134 122.940 122.820 -0.024 0.000 1.940 694 A HA -0.196 4.125 4.320 0.000 0.000 0.219 694 A C 1.887 179.466 177.584 -0.010 0.000 1.176 694 A CA 1.879 53.905 52.037 -0.017 0.000 0.631 694 A CB -0.790 18.207 19.000 -0.005 0.000 0.814 694 A HN 0.600 nan 8.150 nan 0.000 0.446 695 E N -0.546 119.652 120.200 -0.004 0.000 2.150 695 E HA -0.139 4.211 4.350 0.000 0.000 0.193 695 E C 2.077 178.683 176.600 0.009 0.000 0.985 695 E CA 1.317 57.720 56.400 0.004 0.000 0.814 695 E CB -0.507 29.195 29.700 0.004 0.000 0.752 695 E HN 0.712 nan 8.360 nan 0.000 0.466 696 C N 0.093 119.392 119.300 -0.002 0.000 2.485 696 C HA 0.113 4.573 4.460 0.000 0.000 0.277 696 C C 2.376 177.371 174.990 0.008 0.000 1.376 696 C CA -0.090 58.933 59.018 0.008 0.000 1.759 696 C CB -0.726 27.022 27.740 0.014 0.000 1.970 696 C HN 0.278 nan 8.230 nan 0.000 0.509 697 L N 0.452 121.646 121.223 -0.049 0.000 2.611 697 L HA 0.089 4.429 4.340 0.000 0.000 0.229 697 L C 0.669 177.620 176.870 0.135 0.000 1.137 697 L CA 0.229 55.028 54.840 -0.068 0.000 0.901 697 L CB -0.451 41.495 42.059 -0.188 0.000 1.098 697 L HN 0.226 nan 8.230 nan 0.000 0.456 698 K N 1.443 121.905 120.400 0.104 0.000 2.524 698 K HA -0.067 4.254 4.320 0.000 0.000 0.279 698 K C 0.916 177.585 176.600 0.114 0.000 0.993 698 K CA 0.392 56.731 56.287 0.086 0.000 1.030 698 K CB 0.818 33.351 32.500 0.055 0.000 0.891 698 K HN 0.180 nan 8.250 nan 0.000 0.488 699 K N 2.087 122.523 120.400 0.060 0.000 2.103 699 K HA -0.068 4.253 4.320 0.000 0.000 0.204 699 K C 0.306 176.893 176.600 -0.021 0.000 1.052 699 K CA 1.132 57.426 56.287 0.013 0.000 0.945 699 K CB 0.083 32.571 32.500 -0.020 0.000 0.722 699 K HN 0.352 nan 8.250 nan 0.000 0.443 700 K N 1.807 122.202 120.400 -0.008 0.000 2.339 700 K HA 0.051 4.371 4.320 0.000 0.000 0.286 700 K C 1.022 177.624 176.600 0.003 0.000 1.050 700 K CA -0.109 56.169 56.287 -0.015 0.000 0.956 700 K CB 1.031 33.524 32.500 -0.011 0.000 0.990 700 K HN 0.198 nan 8.250 nan 0.000 0.475 701 R N 1.864 122.361 120.500 -0.006 0.000 2.148 701 R HA -0.092 4.248 4.340 0.000 0.000 0.223 701 R C 0.259 176.572 176.300 0.023 0.000 1.088 701 R CA 1.160 57.268 56.100 0.015 0.000 0.985 701 R CB 0.008 30.308 30.300 -0.000 0.000 0.880 701 R HN 0.473 nan 8.270 nan 0.000 0.451 702 D N 1.379 121.785 120.400 0.010 0.000 2.371 702 D HA -0.080 4.560 4.640 0.000 0.000 0.221 702 D C 0.709 177.018 176.300 0.016 0.000 0.986 702 D CA 0.860 54.867 54.000 0.012 0.000 0.899 702 D CB 0.109 40.911 40.800 0.003 0.000 0.902 702 D HN 0.543 nan 8.370 nan 0.000 0.530 703 E N 0.097 120.307 120.200 0.018 0.000 2.463 703 E HA 0.101 4.451 4.350 0.000 0.000 0.193 703 E C 0.283 176.896 176.600 0.022 0.000 1.041 703 E CA -0.092 56.319 56.400 0.017 0.000 0.879 703 E CB 0.650 30.359 29.700 0.015 0.000 0.997 703 E HN 0.128 nan 8.360 nan 0.000 0.478 704 R N 2.127 122.645 120.500 0.030 0.000 2.486 704 R HA 0.269 4.609 4.340 0.000 0.000 0.286 704 R C -2.355 173.951 176.300 0.009 0.000 0.999 704 R CA -1.935 54.181 56.100 0.027 0.000 0.993 704 R CB 0.564 30.896 30.300 0.053 0.000 1.084 704 R HN -0.061 nan 8.270 nan 0.000 0.487 705 P HA 0.068 nan 4.420 nan 0.000 0.275 705 P C -0.454 176.796 177.300 -0.082 0.000 1.227 705 P CA -0.010 63.065 63.100 -0.041 0.000 0.781 705 P CB 0.757 32.425 31.700 -0.053 0.000 0.906 706 L N 2.593 123.797 121.223 -0.032 0.000 2.439 706 L HA 0.183 4.523 4.340 0.000 0.000 0.261 706 L C 1.836 178.674 176.870 -0.052 0.000 1.153 706 L CA -0.583 54.253 54.840 -0.006 0.000 0.808 706 L CB 0.005 42.112 42.059 0.079 0.000 1.126 706 L HN 0.296 nan 8.230 nan 0.000 0.460 707 F N 1.503 121.451 119.950 -0.005 0.000 2.216 707 F HA -0.073 4.454 4.527 0.000 0.000 0.300 707 F C -0.516 175.232 175.800 -0.086 0.000 1.085 707 F CA 1.314 59.258 58.000 -0.094 0.000 1.326 707 F CB -1.338 37.547 39.000 -0.192 0.000 1.027 707 F HN 0.483 nan 8.300 nan 0.000 0.497 708 P HA -0.238 nan 4.420 nan 0.000 0.215 708 P C 1.568 178.890 177.300 0.037 0.000 1.153 708 P CA 1.626 64.761 63.100 0.058 0.000 0.853 708 P CB -0.141 31.586 31.700 0.045 0.000 0.788 709 Q N -0.488 119.325 119.800 0.023 0.000 2.172 709 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 709 Q C 2.045 178.044 176.000 -0.001 0.000 0.964 709 Q CA 1.084 56.893 55.803 0.009 0.000 0.855 709 Q CB -0.418 28.321 28.738 0.002 0.000 0.918 709 Q HN 0.208 nan 8.270 nan 0.000 0.444 710 I N 0.570 121.123 120.570 -0.029 0.000 2.315 710 I HA -0.264 3.906 4.170 0.000 0.000 0.248 710 I C 2.202 178.330 176.117 0.019 0.000 1.117 710 I CA 0.434 61.711 61.300 -0.038 0.000 1.404 710 I CB -0.183 37.700 38.000 -0.194 0.000 1.071 710 I HN 0.284 nan 8.210 nan 0.000 0.419 711 L N 1.254 122.498 121.223 0.036 0.000 2.005 711 L HA -0.098 4.242 4.340 0.000 0.000 0.207 711 L C 2.673 179.562 176.870 0.031 0.000 1.072 711 L CA 2.142 57.003 54.840 0.036 0.000 0.744 711 L CB -0.882 41.195 42.059 0.031 0.000 0.895 711 L HN 0.171 nan 8.230 nan 0.000 0.433 712 A N -1.673 121.163 122.820 0.027 0.000 1.948 712 A HA -0.237 4.083 4.320 0.000 0.000 0.220 712 A C 2.424 180.023 177.584 0.024 0.000 1.177 712 A CA 2.191 54.242 52.037 0.024 0.000 0.636 712 A CB -0.923 18.090 19.000 0.021 0.000 0.815 712 A HN 0.524 nan 8.150 nan 0.000 0.449 713 S N -0.465 115.251 115.700 0.026 0.000 2.368 713 S HA -0.054 4.416 4.470 0.000 0.000 0.224 713 S C 1.784 176.405 174.600 0.034 0.000 1.029 713 S CA 1.382 59.598 58.200 0.028 0.000 0.988 713 S CB -0.403 62.814 63.200 0.029 0.000 0.838 713 S HN 0.571 nan 8.310 nan 0.000 0.462 714 I N 1.295 121.893 120.570 0.047 0.000 2.353 714 I HA -0.130 4.040 4.170 0.000 0.000 0.248 714 I C 2.399 178.538 176.117 0.036 0.000 1.119 714 I CA 1.066 62.397 61.300 0.053 0.000 1.417 714 I CB -0.384 37.664 38.000 0.081 0.000 1.078 714 I HN 0.306 nan 8.210 nan 0.000 0.421 715 E N 1.015 121.234 120.200 0.031 0.000 2.077 715 E HA -0.240 4.110 4.350 0.000 0.000 0.193 715 E C 2.263 178.875 176.600 0.020 0.000 0.989 715 E CA 1.101 57.515 56.400 0.024 0.000 0.800 715 E CB -0.089 29.624 29.700 0.022 0.000 0.746 715 E HN 0.420 nan 8.360 nan 0.000 0.452 716 L N 1.131 122.366 121.223 0.020 0.000 1.994 716 L HA -0.185 4.155 4.340 0.000 0.000 0.208 716 L C 2.327 179.205 176.870 0.014 0.000 1.071 716 L CA 1.203 56.052 54.840 0.016 0.000 0.745 716 L CB -0.205 41.864 42.059 0.015 0.000 0.892 716 L HN 0.202 nan 8.230 nan 0.000 0.431 717 L N -1.897 119.336 121.223 0.016 0.000 2.465 717 L HA 0.146 4.486 4.340 0.000 0.000 0.224 717 L C 2.204 179.081 176.870 0.012 0.000 1.145 717 L CA 1.565 56.413 54.840 0.013 0.000 0.834 717 L CB -1.082 40.986 42.059 0.014 0.000 0.944 717 L HN 0.105 nan 8.230 nan 0.000 0.451 718 A N 0.256 123.084 122.820 0.014 0.000 1.935 718 A HA 0.028 4.348 4.320 0.000 0.000 0.214 718 A C 2.456 180.045 177.584 0.009 0.000 1.178 718 A CA 0.815 52.859 52.037 0.011 0.000 0.640 718 A CB -0.331 18.677 19.000 0.014 0.000 0.825 718 A HN 0.455 nan 8.150 nan 0.000 0.447 719 R N 0.493 120.998 120.500 0.010 0.000 2.115 719 R HA -0.038 4.302 4.340 0.000 0.000 0.226 719 R C 1.131 177.435 176.300 0.007 0.000 1.100 719 R CA 1.319 57.425 56.100 0.008 0.000 0.980 719 R CB -0.126 30.179 30.300 0.009 0.000 0.875 719 R HN 0.591 nan 8.270 nan 0.000 0.445 720 S N -0.139 115.565 115.700 0.007 0.000 2.552 720 S HA 0.114 4.584 4.470 0.000 0.000 0.246 720 S C 0.966 175.569 174.600 0.004 0.000 1.019 720 S CA -0.369 57.835 58.200 0.005 0.000 1.045 720 S CB 0.407 63.610 63.200 0.005 0.000 0.784 720 S HN 0.113 nan 8.310 nan 0.000 0.453 721 L N 1.485 122.710 121.223 0.004 0.000 2.435 721 L HA 0.432 4.772 4.340 0.000 0.000 0.195 721 L C -1.360 175.511 176.870 0.002 0.000 1.072 721 L CA 0.406 55.248 54.840 0.003 0.000 0.833 721 L CB -0.811 41.250 42.059 0.003 0.000 1.081 721 L HN 0.065 nan 8.230 nan 0.000 0.485 722 P HA -0.140 nan 4.420 nan 0.000 0.226 722 P C 0.164 177.465 177.300 0.002 0.000 1.146 722 P CA 1.062 64.164 63.100 0.003 0.000 0.773 722 P CB -0.112 31.590 31.700 0.004 0.000 0.772 723 K N 0.000 120.401 120.400 0.002 0.000 2.780 723 K HA 0.000 4.320 4.320 0.000 0.000 0.191 723 K CA 0.000 56.288 56.287 0.002 0.000 0.838 723 K CB 0.000 32.501 32.500 0.002 0.000 1.064 723 K HN 0.000 nan 8.250 nan 0.000 0.543