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 3ii5_1_B DATA FIRST_RESID 448 DATA SEQUENCE DWEIPDGQIT VGQRIGSGSF GTVYKGKWHG DVAVKMLNVT APTPQQLQAF DATA SEQUENCE KNEVGVLRKT RHVNILLFMG YSTKPQLAIV TQWCEGSSLY HHLHIIETKF DATA SEQUENCE EMIKLIDIAR QTAQGMDYLH AKSIIHRDLK SNNIFLHEDL TVKIGDFGLA DATA SEQUENCE XXXXXXXXXX XXXXXXGSIL WMAPEVIRMQ DKNPYSFQSD VYAFGIVLYE DATA SEQUENCE LMTGQLPYSN INNRDQIIFM VGRGYLSPDL SKVRSNCPKA MKRLMAECLK DATA SEQUENCE KKRDERPLFP QILASIELLA RSL 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 0.000 175.897 176.300 -0.672 0.000 2.045 448 D CA 0.000 53.720 54.000 -0.467 0.000 0.868 448 D CB 0.000 40.717 40.800 -0.138 0.000 0.688 449 W N 0.755 122.064 121.300 0.015 0.000 2.684 449 W HA 0.300 4.958 4.660 -0.003 0.000 0.381 449 W C 0.355 176.572 176.519 -0.504 0.000 0.975 449 W CA -0.579 56.694 57.345 -0.120 0.000 1.789 449 W CB 0.429 29.923 29.460 0.056 0.000 1.161 449 W HN 0.306 nan 8.180 nan 0.000 0.564 450 E N 1.875 121.799 120.200 -0.459 0.000 2.360 450 E HA 0.238 4.587 4.350 -0.002 0.000 0.269 450 E C -0.271 176.143 176.600 -0.309 0.000 1.022 450 E CA 0.040 56.029 56.400 -0.685 0.000 0.887 450 E CB 0.596 30.089 29.700 -0.345 0.000 0.990 450 E HN 0.116 nan 8.360 nan 0.000 0.426 451 I N 6.953 127.342 120.570 -0.302 0.000 2.359 451 I HA 0.268 4.437 4.170 -0.002 0.000 0.284 451 I C -2.066 173.988 176.117 -0.104 0.000 1.018 451 I CA -2.502 58.677 61.300 -0.202 0.000 1.173 451 I CB 1.305 39.039 38.000 -0.444 0.000 1.326 451 I HN 0.458 nan 8.210 nan 0.000 0.462 452 P HA -0.079 nan 4.420 nan 0.000 0.266 452 P C -0.414 176.884 177.300 -0.003 0.000 1.186 452 P CA 0.075 63.176 63.100 0.003 0.000 0.767 452 P CB 0.486 32.207 31.700 0.036 0.000 0.820 453 D N 0.572 120.970 120.400 -0.003 0.000 2.368 453 D HA 0.298 4.937 4.640 -0.002 0.000 0.240 453 D C 1.532 177.835 176.300 0.005 0.000 1.169 453 D CA 1.576 55.571 54.000 -0.008 0.000 0.906 453 D CB 0.131 40.925 40.800 -0.009 0.000 1.187 453 D HN 0.584 nan 8.370 nan 0.000 0.435 454 G N 1.255 110.054 108.800 -0.001 0.000 2.299 454 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.237 454 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.237 454 G C 1.122 176.039 174.900 0.028 0.000 1.027 454 G CA 0.690 45.795 45.100 0.008 0.000 0.619 454 G HN 0.554 nan 8.290 nan 0.000 0.513 455 Q N 0.032 119.868 119.800 0.059 0.000 2.049 455 Q HA 0.174 4.513 4.340 -0.002 0.000 0.198 455 Q C 1.222 177.332 176.000 0.184 0.000 0.971 455 Q CA 1.004 56.895 55.803 0.147 0.000 0.833 455 Q CB 0.162 29.074 28.738 0.290 0.000 0.896 455 Q HN 0.689 nan 8.270 nan 0.000 0.434 456 I N 1.899 122.515 120.570 0.076 0.000 2.396 456 I HA 0.041 4.210 4.170 -0.002 0.000 0.289 456 I C -0.302 175.820 176.117 0.007 0.000 1.056 456 I CA -0.013 61.312 61.300 0.042 0.000 1.365 456 I CB 1.278 39.221 38.000 -0.094 0.000 1.407 456 I HN -0.118 nan 8.210 nan 0.000 0.509 457 T N 6.042 120.605 114.554 0.016 0.000 3.016 457 T HA 0.251 4.600 4.350 -0.002 0.000 0.335 457 T C 0.214 174.887 174.700 -0.044 0.000 1.176 457 T CA -0.497 61.590 62.100 -0.021 0.000 0.987 457 T CB 0.143 69.000 68.868 -0.018 0.000 1.073 457 T HN 0.226 nan 8.240 nan 0.000 0.547 458 V N 3.402 123.266 119.914 -0.083 0.000 2.599 458 V HA 0.379 4.498 4.120 -0.002 0.000 0.300 458 V C 1.238 177.274 176.094 -0.096 0.000 1.034 458 V CA 0.382 62.605 62.300 -0.130 0.000 1.115 458 V CB 0.588 32.235 31.823 -0.293 0.000 0.934 458 V HN 0.950 nan 8.190 nan 0.000 0.485 459 G N 3.128 111.905 108.800 -0.038 0.000 3.310 459 G HA2 0.282 4.241 3.960 -0.002 0.000 0.176 459 G HA3 0.282 4.241 3.960 -0.002 0.000 0.176 459 G C -0.266 174.683 174.900 0.083 0.000 1.307 459 G CA -0.380 44.716 45.100 -0.007 0.000 0.935 459 G HN 0.592 nan 8.290 nan 0.000 0.628 460 Q N 0.430 120.273 119.800 0.071 0.000 2.327 460 Q HA 0.230 4.568 4.340 -0.002 0.000 0.254 460 Q C 0.443 176.549 176.000 0.178 0.000 0.952 460 Q CA -0.448 55.420 55.803 0.109 0.000 0.884 460 Q CB 0.852 29.617 28.738 0.046 0.000 1.224 460 Q HN 0.449 nan 8.270 nan 0.000 0.422 461 R N 3.200 123.800 120.500 0.166 0.000 2.734 461 R HA 0.008 4.347 4.340 -0.002 0.000 0.266 461 R C 0.210 176.494 176.300 -0.027 0.000 1.044 461 R CA 0.080 56.164 56.100 -0.028 0.000 1.128 461 R CB 0.434 30.688 30.300 -0.076 0.000 1.010 461 R HN 0.707 nan 8.270 nan 0.000 0.461 462 I N 0.867 121.384 120.570 -0.088 0.000 4.530 462 I HA 0.301 4.470 4.170 -0.002 0.000 0.318 462 I C 0.538 176.639 176.117 -0.028 0.000 1.257 462 I CA 0.708 62.010 61.300 0.003 0.000 1.301 462 I CB 0.727 38.780 38.000 0.089 0.000 1.297 462 I HN 0.809 nan 8.210 nan 0.000 0.451 463 G N 0.096 108.845 108.800 -0.085 0.000 2.655 463 G HA2 0.515 4.474 3.960 -0.002 0.000 0.296 463 G HA3 0.515 4.474 3.960 -0.002 0.000 0.296 463 G C -1.467 173.382 174.900 -0.085 0.000 1.485 463 G CA -0.155 44.911 45.100 -0.057 0.000 0.869 463 G HN -0.080 nan 8.290 nan 0.000 0.540 464 S N -1.137 114.536 115.700 -0.046 0.000 2.568 464 S HA 0.965 5.434 4.470 -0.002 0.000 0.293 464 S C 0.228 174.826 174.600 -0.004 0.000 1.089 464 S CA -0.034 58.142 58.200 -0.040 0.000 0.945 464 S CB 2.045 65.219 63.200 -0.042 0.000 1.077 464 S HN 1.577 nan 8.310 nan 0.000 0.485 465 G N 0.117 108.920 108.800 0.005 0.000 2.663 465 G HA2 0.477 4.436 3.960 -0.002 0.000 0.299 465 G HA3 0.477 4.436 3.960 -0.002 0.000 0.299 465 G C -0.431 174.458 174.900 -0.018 0.000 1.372 465 G CA -0.625 44.485 45.100 0.016 0.000 0.781 465 G HN 0.528 nan 8.290 nan 0.000 0.491 466 S N -0.507 115.148 115.700 -0.074 0.000 2.634 466 S HA 0.288 4.757 4.470 -0.002 0.000 0.221 466 S C -0.123 174.208 174.600 -0.448 0.000 0.952 466 S CA -0.002 58.048 58.200 -0.251 0.000 0.930 466 S CB -0.287 62.709 63.200 -0.339 0.000 0.780 466 S HN 0.366 nan 8.310 nan 0.000 0.498 467 F N 1.228 121.193 119.950 0.024 0.000 2.739 467 F HA 0.465 4.991 4.527 -0.002 0.000 0.366 467 F C 0.808 176.632 175.800 0.039 0.000 1.279 467 F CA -0.418 57.599 58.000 0.029 0.000 1.151 467 F CB 1.110 40.125 39.000 0.024 0.000 1.132 467 F HN 0.270 nan 8.300 nan 0.000 0.511 468 G N 0.265 109.166 108.800 0.168 0.000 2.334 468 G HA2 0.262 4.221 3.960 -0.002 0.000 0.566 468 G HA3 0.262 4.221 3.960 -0.002 0.000 0.566 468 G C -1.194 173.755 174.900 0.081 0.000 1.413 468 G CA -0.955 44.227 45.100 0.137 0.000 0.993 468 G HN -0.054 nan 8.290 nan 0.000 0.642 469 T N -0.895 113.701 114.554 0.069 0.000 2.930 469 T HA 0.785 5.133 4.350 -0.002 0.000 0.290 469 T C -0.620 174.023 174.700 -0.095 0.000 1.052 469 T CA -0.661 61.404 62.100 -0.059 0.000 1.017 469 T CB 2.192 70.986 68.868 -0.123 0.000 1.137 469 T HN 1.113 nan 8.240 nan 0.000 0.511 470 V N 1.964 121.698 119.914 -0.300 0.000 2.638 470 V HA 0.570 4.689 4.120 -0.002 0.000 0.306 470 V C -1.605 174.292 176.094 -0.329 0.000 1.052 470 V CA -0.862 61.346 62.300 -0.154 0.000 0.885 470 V CB 1.319 33.132 31.823 -0.016 0.000 0.999 470 V HN 0.829 nan 8.190 nan 0.000 0.424 471 Y N 1.699 122.051 120.300 0.087 0.000 2.602 471 Y HA 0.557 5.106 4.550 -0.002 0.000 0.342 471 Y C 0.133 176.079 175.900 0.077 0.000 1.029 471 Y CA -1.331 56.809 58.100 0.068 0.000 1.080 471 Y CB 1.538 40.017 38.460 0.033 0.000 1.284 471 Y HN 0.495 nan 8.280 nan 0.000 0.485 472 K N 1.210 121.703 120.400 0.156 0.000 2.285 472 K HA 0.608 4.927 4.320 -0.002 0.000 0.286 472 K C -0.170 176.384 176.600 -0.076 0.000 1.072 472 K CA -0.127 56.099 56.287 -0.101 0.000 0.913 472 K CB 0.179 32.410 32.500 -0.449 0.000 1.067 472 K HN 0.939 nan 8.250 nan 0.000 0.479 473 G N 2.672 111.444 108.800 -0.046 0.000 2.735 473 G HA2 0.434 4.392 3.960 -0.002 0.000 0.301 473 G HA3 0.434 4.392 3.960 -0.002 0.000 0.301 473 G C -1.238 173.646 174.900 -0.025 0.000 1.279 473 G CA -0.622 44.467 45.100 -0.018 0.000 1.019 473 G HN 0.404 nan 8.290 nan 0.000 0.497 474 K N -0.242 120.166 120.400 0.014 0.000 2.502 474 K HA 0.321 4.639 4.320 -0.002 0.000 0.254 474 K C -2.140 174.537 176.600 0.128 0.000 0.947 474 K CA -0.482 55.824 56.287 0.032 0.000 0.834 474 K CB 2.241 34.730 32.500 -0.019 0.000 1.112 474 K HN 0.580 nan 8.250 nan 0.000 0.427 475 W N 4.660 125.900 121.300 -0.100 0.000 2.725 475 W HA 0.183 4.843 4.660 -0.001 0.000 0.305 475 W C -0.407 176.033 176.519 -0.131 0.000 1.045 475 W CA -0.198 57.033 57.345 -0.190 0.000 1.202 475 W CB 0.204 29.589 29.460 -0.125 0.000 1.083 475 W HN 0.740 nan 8.180 nan 0.000 0.343 476 H N 2.451 121.305 119.070 -0.361 0.000 2.791 476 H HA -0.113 4.443 4.556 -0.001 0.000 0.302 476 H C 0.716 175.960 175.328 -0.140 0.000 1.198 476 H CA 2.087 57.921 56.048 -0.357 0.000 1.145 476 H CB -1.336 28.045 29.762 -0.636 0.000 1.385 476 H HN 1.196 nan 8.280 nan 0.000 0.409 477 G N -0.739 108.066 108.800 0.008 0.000 2.373 477 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.634 477 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.634 477 G C -1.159 173.777 174.900 0.060 0.000 1.267 477 G CA -0.390 44.734 45.100 0.039 0.000 1.008 477 G HN 0.182 nan 8.290 nan 0.000 0.497 478 D N 0.700 121.133 120.400 0.055 0.000 2.390 478 D HA 0.455 5.093 4.640 -0.002 0.000 0.249 478 D C 0.858 177.257 176.300 0.164 0.000 1.144 478 D CA 1.017 55.025 54.000 0.014 0.000 0.880 478 D CB 1.427 42.176 40.800 -0.086 0.000 1.182 478 D HN 1.257 nan 8.370 nan 0.000 0.451 479 V N -1.161 118.842 119.914 0.148 0.000 3.130 479 V HA 0.888 5.007 4.120 -0.002 0.000 0.310 479 V C -0.823 175.444 176.094 0.288 0.000 1.158 479 V CA -1.215 61.236 62.300 0.252 0.000 1.029 479 V CB 1.787 33.747 31.823 0.229 0.000 1.057 479 V HN 0.499 nan 8.190 nan 0.000 0.436 480 A N 1.680 124.690 122.820 0.316 0.000 2.304 480 A HA 0.844 5.163 4.320 -0.002 0.000 0.323 480 A C -0.578 177.125 177.584 0.199 0.000 1.195 480 A CA -0.637 51.585 52.037 0.309 0.000 0.826 480 A CB 1.231 20.391 19.000 0.267 0.000 1.184 480 A HN 1.413 nan 8.150 nan 0.000 0.496 481 V N 3.073 123.112 119.914 0.208 0.000 2.384 481 V HA 0.378 4.497 4.120 -0.002 0.000 0.287 481 V C 0.138 176.373 176.094 0.234 0.000 1.020 481 V CA -0.610 61.805 62.300 0.190 0.000 0.850 481 V CB 1.385 33.309 31.823 0.169 0.000 0.987 481 V HN 0.899 nan 8.190 nan 0.000 0.436 482 K N 5.678 126.196 120.400 0.196 0.000 2.263 482 K HA 0.647 4.966 4.320 -0.002 0.000 0.272 482 K C -0.852 175.875 176.600 0.211 0.000 1.033 482 K CA -0.455 55.946 56.287 0.190 0.000 0.884 482 K CB 1.066 33.659 32.500 0.155 0.000 1.107 482 K HN 0.728 nan 8.250 nan 0.000 0.460 483 M N 5.528 125.268 119.600 0.235 0.000 2.311 483 M HA 0.250 4.728 4.480 -0.002 0.000 0.325 483 M C -1.136 175.271 176.300 0.179 0.000 1.061 483 M CA -1.317 54.115 55.300 0.220 0.000 0.957 483 M CB 1.248 34.019 32.600 0.285 0.000 1.646 483 M HN 0.576 nan 8.290 nan 0.000 0.434 484 L N 6.163 127.467 121.223 0.135 0.000 2.454 484 L HA 0.180 4.518 4.340 -0.002 0.000 0.284 484 L C 0.716 177.637 176.870 0.086 0.000 1.139 484 L CA 0.326 55.230 54.840 0.107 0.000 0.911 484 L CB -0.375 41.725 42.059 0.069 0.000 1.262 484 L HN 0.772 nan 8.230 nan 0.000 0.453 485 N N 2.981 121.740 118.700 0.098 0.000 2.503 485 N HA -0.154 4.585 4.740 -0.002 0.000 0.189 485 N C 0.624 176.165 175.510 0.052 0.000 1.048 485 N CA 0.599 53.702 53.050 0.087 0.000 0.905 485 N CB -0.957 37.579 38.487 0.081 0.000 0.951 485 N HN 0.363 nan 8.380 nan 0.000 0.446 486 V N 0.733 120.670 119.914 0.038 0.000 3.432 486 V HA 0.017 4.136 4.120 -0.002 0.000 0.304 486 V C 1.820 177.921 176.094 0.012 0.000 1.107 486 V CA 0.899 63.211 62.300 0.020 0.000 1.153 486 V CB 1.107 32.940 31.823 0.017 0.000 1.072 486 V HN 0.530 nan 8.190 nan 0.000 0.485 487 T N -1.937 112.619 114.554 0.004 0.000 3.001 487 T HA 0.522 4.871 4.350 -0.002 0.000 0.251 487 T C 0.240 174.933 174.700 -0.011 0.000 1.040 487 T CA 0.482 62.580 62.100 -0.003 0.000 0.985 487 T CB 0.384 69.251 68.868 -0.001 0.000 1.011 487 T HN 1.122 nan 8.240 nan 0.000 0.509 488 A N 2.085 124.899 122.820 -0.011 0.000 2.547 488 A HA 0.693 5.012 4.320 -0.002 0.000 0.279 488 A C -3.211 174.364 177.584 -0.015 0.000 1.088 488 A CA -1.319 50.708 52.037 -0.016 0.000 0.796 488 A CB 0.960 19.953 19.000 -0.011 0.000 1.308 488 A HN 0.223 nan 8.150 nan 0.000 0.415 489 P HA 0.467 nan 4.420 nan 0.000 0.278 489 P C 0.363 177.656 177.300 -0.012 0.000 1.238 489 P CA -0.038 63.048 63.100 -0.023 0.000 0.794 489 P CB 1.166 32.829 31.700 -0.062 0.000 0.955 490 T N -0.845 113.712 114.554 0.006 0.000 2.918 490 T HA 0.327 4.676 4.350 -0.002 0.000 0.283 490 T C -1.966 172.740 174.700 0.010 0.000 1.001 490 T CA -2.041 60.066 62.100 0.011 0.000 1.041 490 T CB 0.707 69.590 68.868 0.025 0.000 1.028 490 T HN 0.101 nan 8.240 nan 0.000 0.511 491 P HA 0.000 nan 4.420 nan 0.000 0.231 491 P C 1.032 178.339 177.300 0.013 0.000 1.158 491 P CA 0.682 63.786 63.100 0.007 0.000 0.763 491 P CB 0.072 31.776 31.700 0.005 0.000 0.805 492 Q N -0.962 118.851 119.800 0.022 0.000 2.123 492 Q HA -0.046 4.293 4.340 -0.002 0.000 0.196 492 Q C 2.240 178.258 176.000 0.030 0.000 0.958 492 Q CA 1.305 57.123 55.803 0.025 0.000 0.841 492 Q CB -0.536 28.226 28.738 0.041 0.000 0.915 492 Q HN 0.323 nan 8.270 nan 0.000 0.455 493 Q N 0.015 119.844 119.800 0.048 0.000 2.046 493 Q HA -0.106 4.233 4.340 -0.002 0.000 0.200 493 Q C 1.989 178.024 176.000 0.058 0.000 0.975 493 Q CA 1.068 56.909 55.803 0.062 0.000 0.836 493 Q CB -0.210 28.570 28.738 0.071 0.000 0.896 493 Q HN 0.247 nan 8.270 nan 0.000 0.428 494 L N 0.743 121.981 121.223 0.025 0.000 2.189 494 L HA -0.265 4.074 4.340 -0.002 0.000 0.214 494 L C 2.265 179.185 176.870 0.083 0.000 1.097 494 L CA 1.545 56.400 54.840 0.025 0.000 0.764 494 L CB -0.087 41.966 42.059 -0.009 0.000 0.900 494 L HN 0.184 nan 8.230 nan 0.000 0.436 495 Q N -0.902 118.924 119.800 0.045 0.000 2.123 495 Q HA 0.025 4.363 4.340 -0.002 0.000 0.196 495 Q C 2.173 178.174 176.000 0.001 0.000 0.958 495 Q CA 1.544 57.359 55.803 0.019 0.000 0.841 495 Q CB -0.250 28.486 28.738 -0.004 0.000 0.915 495 Q HN 0.524 nan 8.270 nan 0.000 0.455 496 A N 0.141 122.960 122.820 -0.002 0.000 1.865 496 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 496 A C 1.997 179.567 177.584 -0.024 0.000 1.191 496 A CA 1.549 53.556 52.037 -0.050 0.000 0.623 496 A CB -1.211 17.739 19.000 -0.083 0.000 0.826 496 A HN 0.527 nan 8.150 nan 0.000 0.444 497 F N 0.977 120.864 119.950 -0.104 0.000 2.024 497 F HA -0.302 4.224 4.527 -0.002 0.000 0.296 497 F C 2.244 177.950 175.800 -0.156 0.000 1.137 497 F CA 2.629 60.562 58.000 -0.111 0.000 1.200 497 F CB -0.368 38.583 39.000 -0.082 0.000 0.954 497 F HN 0.175 nan 8.300 nan 0.000 0.497 498 K N -0.157 120.220 120.400 -0.039 0.000 2.211 498 K HA -0.194 4.125 4.320 -0.002 0.000 0.204 498 K C 1.763 178.221 176.600 -0.237 0.000 1.047 498 K CA 1.324 57.496 56.287 -0.191 0.000 0.935 498 K CB -0.355 32.122 32.500 -0.038 0.000 0.728 498 K HN 0.326 nan 8.250 nan 0.000 0.452 499 N N 1.161 119.751 118.700 -0.183 0.000 2.080 499 N HA -0.169 4.570 4.740 -0.002 0.000 0.189 499 N C 1.711 177.071 175.510 -0.251 0.000 1.036 499 N CA 1.095 54.033 53.050 -0.186 0.000 0.846 499 N CB -0.182 38.216 38.487 -0.148 0.000 1.015 499 N HN 0.293 nan 8.380 nan 0.000 0.423 500 E N 0.666 120.694 120.200 -0.288 0.000 2.023 500 E HA -0.135 4.213 4.350 -0.002 0.000 0.196 500 E C 1.843 178.180 176.600 -0.437 0.000 1.003 500 E CA 1.244 57.447 56.400 -0.329 0.000 0.809 500 E CB 0.039 29.558 29.700 -0.303 0.000 0.755 500 E HN -0.016 nan 8.360 nan 0.000 0.449 501 V N 0.762 120.332 119.914 -0.575 0.000 2.282 501 V HA -0.272 3.847 4.120 -0.002 0.000 0.249 501 V C 2.424 178.183 176.094 -0.559 0.000 1.057 501 V CA 2.060 63.931 62.300 -0.714 0.000 1.032 501 V CB -1.109 30.223 31.823 -0.818 0.000 0.645 501 V HN 0.562 nan 8.190 nan 0.000 0.447 502 G N -0.890 107.678 108.800 -0.386 0.000 2.479 502 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.220 502 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.220 502 G C 1.531 176.291 174.900 -0.233 0.000 1.115 502 G CA 1.271 46.219 45.100 -0.252 0.000 0.757 502 G HN 0.430 nan 8.290 nan 0.000 0.560 503 V N 0.321 120.069 119.914 -0.278 0.000 2.426 503 V HA 0.081 4.200 4.120 -0.002 0.000 0.242 503 V C 2.780 178.723 176.094 -0.252 0.000 1.036 503 V CA 0.723 62.884 62.300 -0.231 0.000 1.044 503 V CB -0.246 31.441 31.823 -0.226 0.000 0.688 503 V HN 0.305 nan 8.190 nan 0.000 0.462 504 L N 0.893 121.890 121.223 -0.377 0.000 2.127 504 L HA -0.181 4.158 4.340 -0.002 0.000 0.211 504 L C 2.704 179.371 176.870 -0.338 0.000 1.089 504 L CA 1.879 56.480 54.840 -0.399 0.000 0.757 504 L CB -0.595 41.085 42.059 -0.632 0.000 0.899 504 L HN 0.458 nan 8.230 nan 0.000 0.434 505 R N -0.095 120.156 120.500 -0.414 0.000 2.316 505 R HA -0.068 4.270 4.340 -0.002 0.000 0.202 505 R C 1.479 177.758 176.300 -0.036 0.000 1.029 505 R CA 0.544 56.543 56.100 -0.168 0.000 1.018 505 R CB -0.186 30.045 30.300 -0.115 0.000 0.888 505 R HN 0.227 nan 8.270 nan 0.000 0.471 506 K N 1.408 121.774 120.400 -0.056 0.000 2.459 506 K HA 0.002 4.321 4.320 -0.002 0.000 0.193 506 K C 0.471 177.113 176.600 0.071 0.000 1.030 506 K CA 0.845 57.129 56.287 -0.004 0.000 1.026 506 K CB 0.577 33.049 32.500 -0.046 0.000 0.809 506 K HN 0.357 nan 8.250 nan 0.000 0.504 507 T N -0.747 113.859 114.554 0.086 0.000 2.758 507 T HA 0.505 4.854 4.350 -0.002 0.000 0.285 507 T C -0.232 174.549 174.700 0.135 0.000 0.981 507 T CA -0.863 61.362 62.100 0.208 0.000 0.965 507 T CB 1.311 70.264 68.868 0.141 0.000 0.927 507 T HN -0.037 nan 8.240 nan 0.000 0.448 508 R N 2.727 123.327 120.500 0.167 0.000 2.721 508 R HA 0.304 4.643 4.340 -0.002 0.000 0.272 508 R C -1.156 175.053 176.300 -0.151 0.000 1.721 508 R CA -0.660 55.454 56.100 0.022 0.000 1.325 508 R CB 0.601 30.945 30.300 0.072 0.000 1.271 508 R HN 0.774 nan 8.270 nan 0.000 0.556 509 H N 1.202 120.022 119.070 -0.418 0.000 3.038 509 H HA 0.072 4.627 4.556 -0.001 0.000 0.362 509 H C -0.134 175.001 175.328 -0.321 0.000 1.167 509 H CA -0.383 55.318 56.048 -0.578 0.000 1.197 509 H CB 2.505 31.490 29.762 -1.296 0.000 1.840 509 H HN 0.215 nan 8.280 nan 0.000 0.540 510 V N 3.875 123.504 119.914 -0.475 0.000 2.809 510 V HA -0.085 4.034 4.120 -0.002 0.000 0.256 510 V C 0.566 176.631 176.094 -0.049 0.000 1.080 510 V CA 2.179 64.348 62.300 -0.220 0.000 1.102 510 V CB -0.442 31.236 31.823 -0.241 0.000 0.705 510 V HN 0.680 nan 8.190 nan 0.000 0.475 511 N N -0.364 118.428 118.700 0.153 0.000 2.336 511 N HA 0.276 5.015 4.740 -0.002 0.000 0.189 511 N C -0.451 175.091 175.510 0.054 0.000 1.113 511 N CA -0.035 53.093 53.050 0.130 0.000 0.858 511 N CB 0.326 38.909 38.487 0.160 0.000 0.970 511 N HN 0.411 nan 8.380 nan 0.000 0.471 512 I N 0.868 121.456 120.570 0.030 0.000 2.441 512 I HA 0.168 4.337 4.170 -0.002 0.000 0.295 512 I C -0.326 175.777 176.117 -0.023 0.000 0.994 512 I CA -0.983 60.304 61.300 -0.021 0.000 1.144 512 I CB 1.436 39.406 38.000 -0.049 0.000 1.314 512 I HN -0.034 nan 8.210 nan 0.000 0.445 513 L N 6.654 127.868 121.223 -0.014 0.000 2.667 513 L HA 0.009 4.348 4.340 -0.002 0.000 0.278 513 L C -0.221 176.642 176.870 -0.011 0.000 1.217 513 L CA 0.323 55.153 54.840 -0.016 0.000 0.935 513 L CB -0.012 42.062 42.059 0.024 0.000 1.193 513 L HN 0.535 nan 8.230 nan 0.000 0.493 514 L N 7.056 128.261 121.223 -0.030 0.000 2.485 514 L HA 0.199 4.538 4.340 -0.002 0.000 0.279 514 L C -0.344 176.541 176.870 0.025 0.000 1.124 514 L CA 0.320 55.150 54.840 -0.017 0.000 0.888 514 L CB -0.219 41.813 42.059 -0.045 0.000 1.217 514 L HN 0.570 nan 8.230 nan 0.000 0.464 515 F N 5.960 125.837 119.950 -0.122 0.000 2.518 515 F HA 0.192 4.718 4.527 -0.001 0.000 0.359 515 F C 0.745 176.439 175.800 -0.177 0.000 1.118 515 F CA 0.197 58.107 58.000 -0.151 0.000 1.287 515 F CB 0.700 39.574 39.000 -0.210 0.000 1.132 515 F HN 0.657 nan 8.300 nan 0.000 0.587 516 M N 3.549 122.625 119.600 -0.874 0.000 2.260 516 M HA 0.366 4.845 4.480 -0.002 0.000 0.295 516 M C 0.422 176.210 176.300 -0.854 0.000 1.042 516 M CA 0.443 55.331 55.300 -0.685 0.000 1.116 516 M CB 1.025 33.546 32.600 -0.131 0.000 1.796 516 M HN 0.810 nan 8.290 nan 0.000 0.617 517 G N 0.336 108.448 108.800 -1.148 0.000 2.337 517 G HA2 0.305 4.264 3.960 -0.002 0.000 0.298 517 G HA3 0.305 4.264 3.960 -0.002 0.000 0.298 517 G C -2.268 172.686 174.900 0.091 0.000 1.335 517 G CA -0.910 43.913 45.100 -0.461 0.000 0.875 517 G HN 0.215 nan 8.290 nan 0.000 0.579 518 Y N -1.665 118.726 120.300 0.152 0.000 2.634 518 Y HA 0.901 5.450 4.550 -0.002 0.000 0.340 518 Y C -0.117 175.865 175.900 0.136 0.000 1.058 518 Y CA -1.171 57.051 58.100 0.203 0.000 1.081 518 Y CB 1.741 40.372 38.460 0.285 0.000 1.295 518 Y HN 0.830 nan 8.280 nan 0.000 0.487 519 S N -0.473 115.454 115.700 0.377 0.000 2.542 519 S HA 0.564 5.032 4.470 -0.002 0.000 0.293 519 S C -0.238 174.539 174.600 0.296 0.000 1.089 519 S CA -0.364 57.957 58.200 0.202 0.000 0.961 519 S CB 1.776 65.012 63.200 0.060 0.000 1.062 519 S HN 0.852 nan 8.310 nan 0.000 0.483 520 T N 2.403 117.065 114.554 0.179 0.000 2.959 520 T HA 0.411 4.760 4.350 -0.002 0.000 0.254 520 T C 0.008 174.704 174.700 -0.006 0.000 1.003 520 T CA 0.455 62.599 62.100 0.072 0.000 0.950 520 T CB 0.306 69.258 68.868 0.140 0.000 1.090 520 T HN 0.772 nan 8.240 nan 0.000 0.503 521 K N 2.350 122.757 120.400 0.012 0.000 2.525 521 K HA 0.703 5.022 4.320 -0.002 0.000 0.254 521 K C -3.455 173.139 176.600 -0.010 0.000 0.934 521 K CA -1.975 54.307 56.287 -0.008 0.000 0.802 521 K CB 0.837 33.337 32.500 -0.001 0.000 1.295 521 K HN -0.053 nan 8.250 nan 0.000 0.433 522 P HA 0.548 nan 4.420 nan 0.000 0.297 522 P C -0.999 176.284 177.300 -0.029 0.000 1.319 522 P CA -0.088 62.998 63.100 -0.023 0.000 0.810 522 P CB 1.006 32.693 31.700 -0.021 0.000 0.947 523 Q N 0.040 119.815 119.800 -0.042 0.000 3.202 523 Q HA -0.060 4.279 4.340 -0.002 0.000 0.027 523 Q C -0.863 175.087 176.000 -0.083 0.000 1.699 523 Q CA -0.280 55.492 55.803 -0.052 0.000 0.247 523 Q CB -0.838 27.889 28.738 -0.018 0.000 1.079 523 Q HN 0.390 nan 8.270 nan 0.000 0.322 524 L N 0.823 121.960 121.223 -0.144 0.000 2.417 524 L HA 0.750 5.089 4.340 -0.002 0.000 0.268 524 L C 0.332 177.238 176.870 0.059 0.000 1.158 524 L CA -0.011 54.688 54.840 -0.235 0.000 0.819 524 L CB 0.766 42.514 42.059 -0.518 0.000 1.112 524 L HN 0.741 nan 8.230 nan 0.000 0.458 525 A N 4.077 127.052 122.820 0.258 0.000 2.566 525 A HA 0.773 5.092 4.320 -0.002 0.000 0.297 525 A C -1.120 176.700 177.584 0.393 0.000 1.059 525 A CA -0.448 51.756 52.037 0.277 0.000 0.691 525 A CB 1.419 20.509 19.000 0.149 0.000 1.282 525 A HN 0.598 nan 8.150 nan 0.000 0.401 526 I N 2.100 122.840 120.570 0.283 0.000 2.447 526 I HA 0.412 4.581 4.170 -0.002 0.000 0.287 526 I C -0.795 175.435 176.117 0.188 0.000 1.023 526 I CA -0.960 60.489 61.300 0.249 0.000 1.083 526 I CB 2.026 40.116 38.000 0.150 0.000 1.245 526 I HN 0.359 nan 8.210 nan 0.000 0.434 527 V N 4.959 124.964 119.914 0.151 0.000 2.427 527 V HA 0.552 4.671 4.120 -0.002 0.000 0.286 527 V C 0.415 176.554 176.094 0.075 0.000 1.034 527 V CA -0.316 62.016 62.300 0.052 0.000 0.893 527 V CB 1.480 33.223 31.823 -0.133 0.000 0.982 527 V HN 0.893 nan 8.190 nan 0.000 0.452 528 T N 1.409 116.023 114.554 0.099 0.000 2.888 528 T HA 0.584 4.933 4.350 -0.002 0.000 0.288 528 T C -0.384 174.370 174.700 0.090 0.000 1.063 528 T CA -0.937 61.214 62.100 0.086 0.000 1.010 528 T CB 1.710 70.637 68.868 0.098 0.000 1.214 528 T HN 0.734 nan 8.240 nan 0.000 0.533 529 Q N 0.680 120.512 119.800 0.053 0.000 2.395 529 Q HA 0.103 4.442 4.340 -0.002 0.000 0.271 529 Q C -0.360 175.694 176.000 0.090 0.000 1.026 529 Q CA -0.850 54.995 55.803 0.070 0.000 0.900 529 Q CB 0.788 29.517 28.738 -0.015 0.000 1.266 529 Q HN 0.763 nan 8.270 nan 0.000 0.430 530 W N 3.356 124.644 121.300 -0.019 0.000 2.218 530 W HA 0.385 5.044 4.660 -0.003 0.000 0.326 530 W C -1.291 175.197 176.519 -0.052 0.000 1.276 530 W CA -1.039 56.287 57.345 -0.033 0.000 1.210 530 W CB 1.088 30.563 29.460 0.025 0.000 1.143 530 W HN 0.845 nan 8.180 nan 0.000 0.563 531 C N 4.235 122.847 119.300 -1.146 0.000 2.346 531 C HA 0.393 4.852 4.460 -0.002 0.000 0.326 531 C C -0.331 174.211 174.990 -0.747 0.000 1.224 531 C CA -1.117 57.419 59.018 -0.804 0.000 1.408 531 C CB 0.459 27.514 27.740 -1.141 0.000 2.089 531 C HN 0.667 nan 8.230 nan 0.000 0.456 532 E N 1.603 121.790 120.200 -0.021 0.000 2.167 532 E HA 0.643 4.992 4.350 -0.002 0.000 0.284 532 E C 0.634 177.383 176.600 0.248 0.000 1.016 532 E CA 1.414 57.866 56.400 0.088 0.000 0.817 532 E CB 0.623 30.417 29.700 0.156 0.000 1.080 532 E HN 1.318 nan 8.360 nan 0.000 0.397 533 G N 2.420 111.375 108.800 0.257 0.000 2.288 533 G HA2 0.248 4.207 3.960 -0.002 0.000 0.227 533 G HA3 0.248 4.207 3.960 -0.002 0.000 0.227 533 G C -0.892 173.953 174.900 -0.090 0.000 1.339 533 G CA -0.204 44.955 45.100 0.097 0.000 1.057 533 G HN 1.113 nan 8.290 nan 0.000 0.470 534 S N -1.336 114.060 115.700 -0.507 0.000 2.638 534 S HA 0.827 5.296 4.470 -0.002 0.000 0.274 534 S C 0.094 174.225 174.600 -0.781 0.000 1.157 534 S CA 0.600 58.411 58.200 -0.648 0.000 0.826 534 S CB 1.192 64.088 63.200 -0.507 0.000 1.139 534 S HN 2.418 nan 8.310 nan 0.000 0.474 535 S N 0.374 115.840 115.700 -0.390 0.000 2.589 535 S HA 0.248 4.716 4.470 -0.002 0.000 0.265 535 S C 1.040 175.729 174.600 0.148 0.000 1.342 535 S CA -0.431 57.715 58.200 -0.090 0.000 1.005 535 S CB 0.295 63.585 63.200 0.151 0.000 0.909 535 S HN 1.103 nan 8.310 nan 0.000 0.555 536 L N 1.543 122.855 121.223 0.149 0.000 2.093 536 L HA 0.048 4.387 4.340 -0.002 0.000 0.208 536 L C 2.020 179.023 176.870 0.222 0.000 1.085 536 L CA 1.713 56.649 54.840 0.160 0.000 0.755 536 L CB -1.417 40.694 42.059 0.086 0.000 0.904 536 L HN 0.892 nan 8.230 nan 0.000 0.435 537 Y N -0.165 120.240 120.300 0.174 0.000 2.014 537 Y HA -0.393 4.156 4.550 -0.002 0.000 0.270 537 Y C 2.867 178.877 175.900 0.183 0.000 1.145 537 Y CA 2.444 60.693 58.100 0.249 0.000 1.106 537 Y CB -0.828 37.807 38.460 0.292 0.000 0.968 537 Y HN 0.385 nan 8.280 nan 0.000 0.484 538 H N -0.550 118.689 119.070 0.281 0.000 2.297 538 H HA -0.299 4.256 4.556 -0.002 0.000 0.289 538 H C 2.285 177.569 175.328 -0.073 0.000 1.105 538 H CA 2.537 58.636 56.048 0.086 0.000 1.219 538 H CB -0.518 29.259 29.762 0.024 0.000 1.351 538 H HN 0.555 nan 8.280 nan 0.000 0.481 539 H N -0.546 118.565 119.070 0.069 0.000 2.293 539 H HA -0.128 4.427 4.556 -0.002 0.000 0.300 539 H C 2.529 177.766 175.328 -0.152 0.000 1.082 539 H CA 1.343 57.389 56.048 -0.003 0.000 1.308 539 H CB 0.048 29.907 29.762 0.162 0.000 1.375 539 H HN 0.239 nan 8.280 nan 0.000 0.495 540 L N 0.168 121.317 121.223 -0.123 0.000 2.056 540 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 540 L C 1.894 178.459 176.870 -0.509 0.000 1.078 540 L CA 1.740 56.331 54.840 -0.416 0.000 0.749 540 L CB -0.737 40.845 42.059 -0.796 0.000 0.901 540 L HN 0.412 nan 8.230 nan 0.000 0.433 541 H N -2.768 116.151 119.070 -0.251 0.000 2.986 541 H HA 0.302 4.857 4.556 -0.002 0.000 0.267 541 H C 1.472 176.625 175.328 -0.291 0.000 1.072 541 H CA 0.044 55.889 56.048 -0.338 0.000 1.202 541 H CB 1.435 30.811 29.762 -0.644 0.000 1.535 541 H HN 0.122 nan 8.280 nan 0.000 0.522 542 I N 0.736 121.163 120.570 -0.239 0.000 3.518 542 I HA 0.008 4.177 4.170 -0.002 0.000 0.260 542 I C 1.984 177.926 176.117 -0.291 0.000 1.148 542 I CA 0.560 61.693 61.300 -0.277 0.000 1.440 542 I CB -0.433 37.292 38.000 -0.459 0.000 1.485 542 I HN 0.053 nan 8.210 nan 0.000 0.456 543 I N -0.597 119.749 120.570 -0.373 0.000 3.861 543 I HA 0.220 4.389 4.170 -0.002 0.000 0.329 543 I C -0.178 175.823 176.117 -0.193 0.000 1.321 543 I CA 0.114 61.259 61.300 -0.259 0.000 1.126 543 I CB -0.275 37.568 38.000 -0.262 0.000 1.018 543 I HN 0.116 nan 8.210 nan 0.000 0.407 544 E N 1.112 121.202 120.200 -0.183 0.000 2.294 544 E HA -0.187 4.161 4.350 -0.002 0.000 0.228 544 E C -0.057 176.435 176.600 -0.181 0.000 1.253 544 E CA 0.909 57.218 56.400 -0.153 0.000 0.716 544 E CB -2.167 27.465 29.700 -0.114 0.000 1.184 544 E HN 0.572 nan 8.360 nan 0.000 0.374 545 T N 1.283 115.705 114.554 -0.220 0.000 2.933 545 T HA 0.051 4.400 4.350 -0.002 0.000 0.306 545 T C 0.767 175.190 174.700 -0.461 0.000 1.045 545 T CA 0.469 62.359 62.100 -0.350 0.000 1.143 545 T CB 0.582 69.213 68.868 -0.395 0.000 1.003 545 T HN 0.070 nan 8.240 nan 0.000 0.540 546 K N 3.348 123.490 120.400 -0.429 0.000 2.404 546 K HA 0.336 4.655 4.320 -0.002 0.000 0.257 546 K C -0.634 175.775 176.600 -0.317 0.000 1.026 546 K CA -0.279 55.826 56.287 -0.303 0.000 0.951 546 K CB 0.736 33.142 32.500 -0.157 0.000 1.203 546 K HN 0.454 nan 8.250 nan 0.000 0.446 547 F N 1.343 121.266 119.950 -0.046 0.000 2.370 547 F HA 0.170 4.695 4.527 -0.002 0.000 0.324 547 F C 1.194 176.968 175.800 -0.044 0.000 1.116 547 F CA -0.623 57.348 58.000 -0.049 0.000 1.123 547 F CB 0.815 39.775 39.000 -0.066 0.000 1.238 547 F HN 0.329 nan 8.300 nan 0.000 0.536 548 E N 1.093 121.399 120.200 0.177 0.000 2.349 548 E HA 0.044 4.393 4.350 -0.002 0.000 0.265 548 E C 0.793 177.431 176.600 0.064 0.000 1.064 548 E CA -0.555 55.894 56.400 0.082 0.000 0.886 548 E CB 0.967 30.700 29.700 0.056 0.000 1.036 548 E HN 0.575 nan 8.360 nan 0.000 0.413 549 M N 2.818 122.436 119.600 0.030 0.000 2.089 549 M HA -0.205 4.274 4.480 -0.002 0.000 0.257 549 M C 1.747 178.047 176.300 -0.001 0.000 1.071 549 M CA 1.599 56.904 55.300 0.009 0.000 1.096 549 M CB -0.428 32.172 32.600 0.000 0.000 1.330 549 M HN 0.756 nan 8.290 nan 0.000 0.403 550 I N -0.676 119.895 120.570 0.003 0.000 2.264 550 I HA -0.345 3.824 4.170 -0.002 0.000 0.248 550 I C 2.108 178.213 176.117 -0.020 0.000 1.111 550 I CA 1.705 63.003 61.300 -0.005 0.000 1.382 550 I CB -0.290 37.711 38.000 0.002 0.000 1.060 550 I HN 0.308 nan 8.210 nan 0.000 0.418 551 K N 0.957 121.347 120.400 -0.018 0.000 2.031 551 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 551 K C 1.918 178.420 176.600 -0.162 0.000 1.049 551 K CA 1.495 57.739 56.287 -0.071 0.000 0.939 551 K CB -0.412 32.080 32.500 -0.014 0.000 0.717 551 K HN 0.329 nan 8.250 nan 0.000 0.438 552 L N 0.485 121.629 121.223 -0.132 0.000 1.989 552 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 552 L C 2.414 179.216 176.870 -0.113 0.000 1.071 552 L CA 1.592 56.334 54.840 -0.162 0.000 0.749 552 L CB -0.544 41.471 42.059 -0.073 0.000 0.890 552 L HN 0.178 nan 8.230 nan 0.000 0.431 553 I N 0.022 120.555 120.570 -0.062 0.000 2.315 553 I HA -0.330 3.838 4.170 -0.002 0.000 0.251 553 I C 2.220 178.323 176.117 -0.024 0.000 1.125 553 I CA 1.664 62.946 61.300 -0.030 0.000 1.392 553 I CB -0.399 37.593 38.000 -0.013 0.000 1.065 553 I HN 0.398 nan 8.210 nan 0.000 0.424 554 D N 1.345 121.716 120.400 -0.049 0.000 2.097 554 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 554 D C 2.132 178.401 176.300 -0.052 0.000 0.984 554 D CA 1.350 55.324 54.000 -0.044 0.000 0.826 554 D CB -0.072 40.694 40.800 -0.058 0.000 0.973 554 D HN 0.266 nan 8.370 nan 0.000 0.460 555 I N 0.602 121.103 120.570 -0.115 0.000 2.264 555 I HA -0.282 3.887 4.170 -0.002 0.000 0.248 555 I C 2.467 178.568 176.117 -0.026 0.000 1.111 555 I CA 1.137 62.364 61.300 -0.122 0.000 1.382 555 I CB -0.324 37.522 38.000 -0.256 0.000 1.060 555 I HN 0.095 nan 8.210 nan 0.000 0.418 556 A N 0.548 123.365 122.820 -0.005 0.000 1.877 556 A HA -0.252 4.066 4.320 -0.002 0.000 0.216 556 A C 2.466 180.178 177.584 0.214 0.000 1.186 556 A CA 1.754 53.856 52.037 0.109 0.000 0.620 556 A CB -0.651 18.389 19.000 0.067 0.000 0.822 556 A HN 0.324 nan 8.150 nan 0.000 0.443 557 R N -0.528 120.042 120.500 0.116 0.000 2.091 557 R HA -0.182 4.157 4.340 -0.002 0.000 0.238 557 R C 2.417 178.760 176.300 0.071 0.000 1.136 557 R CA 1.889 58.047 56.100 0.095 0.000 0.959 557 R CB -0.308 30.023 30.300 0.051 0.000 0.856 557 R HN 0.717 nan 8.270 nan 0.000 0.437 558 Q N -1.044 118.786 119.800 0.050 0.000 2.124 558 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 558 Q C 1.864 177.884 176.000 0.035 0.000 0.977 558 Q CA 1.955 57.780 55.803 0.038 0.000 0.850 558 Q CB 0.080 28.830 28.738 0.019 0.000 0.901 558 Q HN 0.374 nan 8.270 nan 0.000 0.429 559 T N 0.660 115.262 114.554 0.080 0.000 2.857 559 T HA -0.045 4.304 4.350 -0.002 0.000 0.266 559 T C 1.893 176.558 174.700 -0.058 0.000 1.048 559 T CA 0.983 63.135 62.100 0.088 0.000 1.139 559 T CB -0.139 68.896 68.868 0.278 0.000 0.874 559 T HN 0.350 nan 8.240 nan 0.000 0.455 560 A N 1.409 124.213 122.820 -0.026 0.000 1.972 560 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 560 A C 2.266 179.675 177.584 -0.292 0.000 1.169 560 A CA 1.328 53.214 52.037 -0.252 0.000 0.635 560 A CB -0.528 18.449 19.000 -0.039 0.000 0.810 560 A HN 0.523 nan 8.150 nan 0.000 0.446 561 Q N -0.797 118.913 119.800 -0.150 0.000 2.046 561 Q HA -0.067 4.271 4.340 -0.002 0.000 0.200 561 Q C 2.290 178.086 176.000 -0.340 0.000 0.975 561 Q CA 1.199 56.926 55.803 -0.126 0.000 0.836 561 Q CB -0.453 28.320 28.738 0.057 0.000 0.896 561 Q HN 0.660 nan 8.270 nan 0.000 0.428 562 G N 0.742 109.340 108.800 -0.338 0.000 2.421 562 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 562 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 562 G C 1.371 175.989 174.900 -0.471 0.000 1.171 562 G CA 0.817 45.657 45.100 -0.434 0.000 0.775 562 G HN 0.118 nan 8.290 nan 0.000 0.543 563 M N 0.813 120.006 119.600 -0.678 0.000 2.086 563 M HA -0.018 4.461 4.480 -0.002 0.000 0.261 563 M C 2.085 177.676 176.300 -1.180 0.000 1.067 563 M CA 1.268 55.898 55.300 -1.116 0.000 1.116 563 M CB -1.190 30.212 32.600 -1.996 0.000 1.348 563 M HN 0.212 nan 8.290 nan 0.000 0.407 564 D N -0.600 119.203 120.400 -0.996 0.000 2.158 564 D HA -0.233 4.406 4.640 -0.002 0.000 0.197 564 D C 1.968 178.074 176.300 -0.323 0.000 0.995 564 D CA 1.324 55.026 54.000 -0.498 0.000 0.846 564 D CB -0.180 40.478 40.800 -0.236 0.000 0.941 564 D HN 0.413 nan 8.370 nan 0.000 0.456 565 Y N 0.630 120.658 120.300 -0.454 0.000 2.133 565 Y HA -0.091 4.458 4.550 -0.002 0.000 0.287 565 Y C 2.192 177.932 175.900 -0.267 0.000 1.134 565 Y CA 1.462 59.345 58.100 -0.361 0.000 1.133 565 Y CB -0.378 37.726 38.460 -0.593 0.000 0.987 565 Y HN -0.029 nan 8.280 nan 0.000 0.502 566 L N -0.522 120.597 121.223 -0.174 0.000 1.990 566 L HA -0.351 3.987 4.340 -0.002 0.000 0.213 566 L C 2.499 179.293 176.870 -0.127 0.000 1.072 566 L CA 2.105 56.865 54.840 -0.133 0.000 0.755 566 L CB -1.015 41.012 42.059 -0.054 0.000 0.889 566 L HN 0.427 nan 8.230 nan 0.000 0.432 567 H N -0.824 118.025 119.070 -0.369 0.000 2.387 567 H HA -0.141 4.414 4.556 -0.002 0.000 0.299 567 H C 2.275 177.311 175.328 -0.486 0.000 1.090 567 H CA 0.693 56.394 56.048 -0.578 0.000 1.332 567 H CB 0.136 29.409 29.762 -0.815 0.000 1.386 567 H HN 0.427 nan 8.280 nan 0.000 0.516 568 A N 1.203 123.864 122.820 -0.265 0.000 2.019 568 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 568 A C 1.906 179.354 177.584 -0.227 0.000 1.164 568 A CA 1.101 52.995 52.037 -0.238 0.000 0.644 568 A CB -0.013 18.836 19.000 -0.252 0.000 0.805 568 A HN 0.181 nan 8.150 nan 0.000 0.449 569 K N 0.045 120.272 120.400 -0.288 0.000 2.476 569 K HA 0.184 4.503 4.320 -0.002 0.000 0.196 569 K C 0.171 176.715 176.600 -0.093 0.000 1.025 569 K CA 0.532 56.689 56.287 -0.217 0.000 1.138 569 K CB 0.024 32.348 32.500 -0.294 0.000 0.860 569 K HN 0.344 nan 8.250 nan 0.000 0.515 570 S N 0.794 116.474 115.700 -0.034 0.000 3.698 570 S HA -0.149 4.319 4.470 -0.002 0.000 0.338 570 S C 0.088 174.750 174.600 0.104 0.000 1.089 570 S CA 0.411 58.678 58.200 0.113 0.000 0.991 570 S CB -1.481 61.766 63.200 0.077 0.000 0.909 570 S HN 0.343 nan 8.310 nan 0.000 0.485 571 I N 1.435 122.048 120.570 0.072 0.000 2.339 571 I HA 0.429 4.598 4.170 -0.002 0.000 0.290 571 I C 0.304 176.532 176.117 0.184 0.000 0.994 571 I CA -0.513 60.826 61.300 0.065 0.000 1.191 571 I CB 1.228 39.222 38.000 -0.011 0.000 1.343 571 I HN 0.158 nan 8.210 nan 0.000 0.458 572 I N 5.544 126.203 120.570 0.148 0.000 2.353 572 I HA 0.131 4.300 4.170 -0.002 0.000 0.293 572 I C 1.364 177.561 176.117 0.133 0.000 0.992 572 I CA -0.372 61.052 61.300 0.206 0.000 1.268 572 I CB 1.305 39.376 38.000 0.119 0.000 1.387 572 I HN 0.643 nan 8.210 nan 0.000 0.478 573 H N 6.781 125.930 119.070 0.132 0.000 2.363 573 H HA 0.028 4.582 4.556 -0.002 0.000 0.301 573 H C 1.146 176.458 175.328 -0.027 0.000 1.074 573 H CA 1.564 57.631 56.048 0.030 0.000 1.354 573 H CB 0.413 30.199 29.762 0.039 0.000 1.397 573 H HN 0.598 nan 8.280 nan 0.000 0.516 574 R N -0.637 119.995 120.500 0.220 0.000 3.977 574 R HA -0.198 4.141 4.340 -0.002 0.000 0.428 574 R C -0.492 175.920 176.300 0.186 0.000 1.079 574 R CA 1.277 57.403 56.100 0.044 0.000 1.269 574 R CB -1.283 28.779 30.300 -0.397 0.000 1.856 574 R HN 0.364 nan 8.270 nan 0.000 0.551 575 D N -0.355 120.255 120.400 0.349 0.000 3.484 575 D HA 0.100 4.739 4.640 -0.002 0.000 0.315 575 D C -1.004 175.270 176.300 -0.044 0.000 1.516 575 D CA -0.377 53.743 54.000 0.200 0.000 0.755 575 D CB 0.203 41.085 40.800 0.138 0.000 1.306 575 D HN 0.059 nan 8.370 nan 0.000 0.615 576 L N 2.091 123.166 121.223 -0.246 0.000 2.456 576 L HA 0.436 4.775 4.340 -0.002 0.000 0.272 576 L C -0.112 176.508 176.870 -0.417 0.000 1.189 576 L CA 0.870 55.409 54.840 -0.501 0.000 0.846 576 L CB 0.104 41.986 42.059 -0.296 0.000 1.111 576 L HN 0.273 nan 8.230 nan 0.000 0.475 577 K N 0.671 120.740 120.400 -0.551 0.000 2.736 577 K HA 0.230 4.549 4.320 -0.002 0.000 0.290 577 K C 0.293 176.612 176.600 -0.467 0.000 1.033 577 K CA -0.138 55.524 56.287 -1.041 0.000 0.852 577 K CB 0.372 31.724 32.500 -1.915 0.000 1.494 577 K HN 0.339 nan 8.250 nan 0.000 0.378 578 S N 0.538 116.124 115.700 -0.191 0.000 2.419 578 S HA -0.224 4.245 4.470 -0.002 0.000 0.235 578 S C 0.992 175.685 174.600 0.155 0.000 1.019 578 S CA 1.820 60.112 58.200 0.153 0.000 0.982 578 S CB -0.820 62.650 63.200 0.450 0.000 0.789 578 S HN 0.661 nan 8.310 nan 0.000 0.490 579 N N 2.629 121.347 118.700 0.029 0.000 2.309 579 N HA 0.029 4.768 4.740 -0.002 0.000 0.182 579 N C 0.934 176.573 175.510 0.215 0.000 1.018 579 N CA 1.094 54.194 53.050 0.085 0.000 0.876 579 N CB -0.331 38.092 38.487 -0.105 0.000 0.972 579 N HN 0.400 nan 8.380 nan 0.000 0.434 580 N N 0.207 118.953 118.700 0.077 0.000 2.322 580 N HA 0.165 4.903 4.740 -0.002 0.000 0.194 580 N C -0.677 174.915 175.510 0.137 0.000 1.126 580 N CA 0.166 53.255 53.050 0.065 0.000 0.845 580 N CB 0.491 38.876 38.487 -0.171 0.000 0.976 580 N HN 0.285 nan 8.380 nan 0.000 0.475 581 I N 0.918 121.605 120.570 0.196 0.000 2.359 581 I HA 0.214 4.383 4.170 -0.002 0.000 0.284 581 I C -0.694 175.578 176.117 0.260 0.000 1.018 581 I CA -0.743 60.669 61.300 0.187 0.000 1.173 581 I CB 0.545 38.601 38.000 0.093 0.000 1.326 581 I HN -0.160 nan 8.210 nan 0.000 0.462 582 F N 6.894 126.960 119.950 0.193 0.000 2.411 582 F HA 0.416 4.941 4.527 -0.002 0.000 0.350 582 F C -0.117 175.732 175.800 0.082 0.000 1.114 582 F CA -0.415 57.663 58.000 0.131 0.000 1.135 582 F CB 1.006 40.063 39.000 0.095 0.000 1.120 582 F HN 0.282 nan 8.300 nan 0.000 0.495 583 L N 6.750 127.800 121.223 -0.289 0.000 2.328 583 L HA 0.117 4.456 4.340 -0.002 0.000 0.280 583 L C -0.522 176.359 176.870 0.018 0.000 1.111 583 L CA -0.553 54.205 54.840 -0.136 0.000 0.909 583 L CB -0.295 41.598 42.059 -0.277 0.000 1.277 583 L HN 0.560 nan 8.230 nan 0.000 0.433 584 H N 4.523 123.687 119.070 0.156 0.000 3.160 584 H HA 0.040 4.595 4.556 -0.002 0.000 0.257 584 H C 0.271 175.659 175.328 0.100 0.000 1.140 584 H CA 0.078 56.254 56.048 0.214 0.000 1.492 584 H CB 0.001 29.860 29.762 0.162 0.000 1.529 584 H HN 0.611 nan 8.280 nan 0.000 0.490 585 E N 2.996 123.125 120.200 -0.118 0.000 2.868 585 E HA -0.248 4.101 4.350 -0.002 0.000 0.278 585 E C -0.351 176.227 176.600 -0.036 0.000 1.009 585 E CA 0.618 56.944 56.400 -0.123 0.000 0.856 585 E CB -1.152 28.409 29.700 -0.231 0.000 1.428 585 E HN 0.884 nan 8.360 nan 0.000 0.423 586 D N -2.297 118.096 120.400 -0.012 0.000 2.983 586 D HA -0.239 4.399 4.640 -0.002 0.000 0.225 586 D C 0.455 176.732 176.300 -0.039 0.000 1.174 586 D CA 1.621 55.606 54.000 -0.025 0.000 0.831 586 D CB -1.011 39.827 40.800 0.064 0.000 1.104 586 D HN 0.444 nan 8.370 nan 0.000 0.421 587 L N -1.950 119.252 121.223 -0.036 0.000 2.920 587 L HA 0.292 4.631 4.340 -0.002 0.000 0.168 587 L C 0.301 177.161 176.870 -0.018 0.000 1.141 587 L CA 0.838 55.661 54.840 -0.028 0.000 0.859 587 L CB 0.443 42.491 42.059 -0.018 0.000 1.398 587 L HN -0.083 nan 8.230 nan 0.000 0.517 588 T N 1.067 115.645 114.554 0.039 0.000 2.829 588 T HA 0.510 4.858 4.350 -0.002 0.000 0.282 588 T C -0.564 174.194 174.700 0.096 0.000 0.990 588 T CA -0.351 61.790 62.100 0.068 0.000 1.028 588 T CB 1.866 70.802 68.868 0.114 0.000 0.951 588 T HN -0.018 nan 8.240 nan 0.000 0.460 589 V N 5.159 125.106 119.914 0.055 0.000 2.455 589 V HA 0.268 4.387 4.120 -0.002 0.000 0.273 589 V C 0.200 176.349 176.094 0.091 0.000 1.045 589 V CA -0.321 62.019 62.300 0.067 0.000 0.976 589 V CB 0.535 32.377 31.823 0.031 0.000 0.993 589 V HN 0.633 nan 8.190 nan 0.000 0.475 590 K N 5.961 126.447 120.400 0.144 0.000 2.307 590 K HA 0.564 4.883 4.320 -0.002 0.000 0.263 590 K C -0.656 176.031 176.600 0.146 0.000 0.973 590 K CA -0.409 55.951 56.287 0.121 0.000 0.846 590 K CB 2.304 34.871 32.500 0.112 0.000 1.100 590 K HN 0.505 nan 8.250 nan 0.000 0.438 591 I N 1.948 122.556 120.570 0.063 0.000 2.342 591 I HA 0.333 4.501 4.170 -0.002 0.000 0.291 591 I C 0.897 176.990 176.117 -0.040 0.000 1.010 591 I CA -0.224 61.090 61.300 0.023 0.000 1.308 591 I CB 1.445 39.436 38.000 -0.015 0.000 1.400 591 I HN 0.606 nan 8.210 nan 0.000 0.488 592 G N 4.021 112.690 108.800 -0.219 0.000 3.105 592 G HA2 0.372 4.331 3.960 -0.002 0.000 0.277 592 G HA3 0.372 4.331 3.960 -0.002 0.000 0.277 592 G C -1.759 172.708 174.900 -0.722 0.000 1.375 592 G CA -0.215 44.526 45.100 -0.598 0.000 0.962 592 G HN 0.470 nan 8.290 nan 0.000 0.541 593 D N -0.127 119.793 120.400 -0.800 0.000 2.375 593 D HA 0.321 4.960 4.640 -0.002 0.000 0.259 593 D C -0.419 175.627 176.300 -0.423 0.000 1.235 593 D CA -0.549 53.145 54.000 -0.510 0.000 0.924 593 D CB 0.590 41.181 40.800 -0.348 0.000 1.143 593 D HN 0.191 nan 8.370 nan 0.000 0.529 594 F N 0.712 120.670 119.950 0.013 0.000 2.645 594 F HA 0.294 4.820 4.527 -0.002 0.000 0.300 594 F C 1.859 177.666 175.800 0.011 0.000 1.115 594 F CA -0.742 57.262 58.000 0.006 0.000 1.355 594 F CB 0.735 39.744 39.000 0.014 0.000 1.026 594 F HN 0.288 nan 8.300 nan 0.000 0.536 595 G N 1.544 110.398 108.800 0.091 0.000 2.346 595 G HA2 0.253 4.212 3.960 -0.002 0.000 0.275 595 G HA3 0.253 4.212 3.960 -0.002 0.000 0.275 595 G C 0.485 175.450 174.900 0.107 0.000 1.190 595 G CA -0.322 44.826 45.100 0.081 0.000 1.015 595 G HN 0.451 nan 8.290 nan 0.000 0.441 596 L N 1.682 122.984 121.223 0.132 0.000 2.685 596 L HA 0.399 4.738 4.340 -0.002 0.000 0.233 596 L C 1.226 178.236 176.870 0.234 0.000 1.173 596 L CA 0.054 54.988 54.840 0.158 0.000 0.961 596 L CB -0.377 41.747 42.059 0.109 0.000 1.217 596 L HN 0.639 nan 8.230 nan 0.000 0.478 615 S N 2.094 117.910 115.700 0.194 0.000 2.252 615 S HA 0.337 4.805 4.470 -0.002 0.000 0.180 615 S C 1.542 176.379 174.600 0.395 0.000 1.534 615 S CA -0.611 57.777 58.200 0.314 0.000 1.141 615 S CB 0.203 63.557 63.200 0.256 0.000 1.122 615 S HN 0.206 nan 8.310 nan 0.000 0.475 616 I N 1.563 122.306 120.570 0.288 0.000 2.226 616 I HA -0.149 4.020 4.170 -0.002 0.000 0.245 616 I C 2.042 178.288 176.117 0.216 0.000 1.100 616 I CA 1.444 62.873 61.300 0.214 0.000 1.374 616 I CB -1.139 36.946 38.000 0.142 0.000 1.057 616 I HN 0.540 nan 8.210 nan 0.000 0.413 617 L N -1.022 120.281 121.223 0.133 0.000 2.349 617 L HA -0.189 4.150 4.340 -0.002 0.000 0.220 617 L C 2.071 178.798 176.870 -0.239 0.000 1.130 617 L CA 1.189 55.909 54.840 -0.200 0.000 0.791 617 L CB -0.488 41.122 42.059 -0.748 0.000 0.918 617 L HN 0.447 nan 8.230 nan 0.000 0.444 618 W N -1.131 120.283 121.300 0.190 0.000 3.127 618 W HA 0.249 4.908 4.660 -0.002 0.000 0.344 618 W C 0.563 177.267 176.519 0.308 0.000 1.151 618 W CA -0.487 57.000 57.345 0.236 0.000 1.765 618 W CB 0.179 29.746 29.460 0.178 0.000 1.085 618 W HN 0.064 nan 8.180 nan 0.000 0.596 619 M N 1.217 121.038 119.600 0.368 0.000 2.146 619 M HA 0.325 4.804 4.480 -0.002 0.000 0.352 619 M C 0.763 176.967 176.300 -0.160 0.000 1.343 619 M CA -0.120 55.273 55.300 0.155 0.000 1.115 619 M CB 0.844 33.498 32.600 0.090 0.000 1.657 619 M HN -0.243 nan 8.290 nan 0.000 0.471 620 A N 5.752 128.316 122.820 -0.426 0.000 2.547 620 A HA 0.150 4.468 4.320 -0.002 0.000 0.233 620 A C -1.588 175.648 177.584 -0.580 0.000 1.067 620 A CA -0.984 50.421 52.037 -1.053 0.000 0.763 620 A CB -0.460 18.185 19.000 -0.593 0.000 1.007 620 A HN 0.626 nan 8.150 nan 0.000 0.506 621 P HA -0.245 nan 4.420 nan 0.000 0.216 621 P C 1.339 178.482 177.300 -0.261 0.000 1.154 621 P CA 1.893 64.796 63.100 -0.328 0.000 0.865 621 P CB 0.076 31.611 31.700 -0.276 0.000 0.789 622 E N -0.507 119.542 120.200 -0.251 0.000 2.285 622 E HA -0.062 4.286 4.350 -0.002 0.000 0.194 622 E C 1.710 178.174 176.600 -0.226 0.000 0.997 622 E CA 1.015 57.292 56.400 -0.204 0.000 0.845 622 E CB -1.071 28.527 29.700 -0.170 0.000 0.782 622 E HN 0.113 nan 8.360 nan 0.000 0.491 623 V N 1.394 121.144 119.914 -0.273 0.000 2.488 623 V HA -0.134 3.985 4.120 -0.002 0.000 0.246 623 V C 2.474 178.442 176.094 -0.210 0.000 1.046 623 V CA 1.051 63.156 62.300 -0.325 0.000 1.053 623 V CB -0.367 31.237 31.823 -0.365 0.000 0.679 623 V HN 0.163 nan 8.190 nan 0.000 0.458 624 I N -0.369 120.098 120.570 -0.172 0.000 2.193 624 I HA -0.199 3.970 4.170 -0.002 0.000 0.240 624 I C 2.782 178.836 176.117 -0.105 0.000 1.084 624 I CA 1.410 62.642 61.300 -0.113 0.000 1.365 624 I CB -0.264 37.666 38.000 -0.116 0.000 1.064 624 I HN 0.158 nan 8.210 nan 0.000 0.410 625 R N 0.175 120.594 120.500 -0.135 0.000 2.103 625 R HA -0.191 4.148 4.340 -0.002 0.000 0.242 625 R C 1.139 177.384 176.300 -0.092 0.000 1.142 625 R CA 1.253 57.285 56.100 -0.113 0.000 0.960 625 R CB -0.213 30.006 30.300 -0.135 0.000 0.858 625 R HN 0.196 nan 8.270 nan 0.000 0.439 626 M N 1.483 121.012 119.600 -0.119 0.000 2.298 626 M HA -0.185 4.294 4.480 -0.002 0.000 0.196 626 M C -0.633 175.623 176.300 -0.074 0.000 0.531 626 M CA 0.465 55.700 55.300 -0.107 0.000 0.459 626 M CB -0.441 32.115 32.600 -0.073 0.000 1.279 626 M HN 0.213 nan 8.290 nan 0.000 0.915 627 Q N 1.429 121.181 119.800 -0.080 0.000 2.314 627 Q HA 0.491 4.830 4.340 -0.002 0.000 0.258 627 Q C 0.115 176.085 176.000 -0.050 0.000 0.954 627 Q CA 0.825 56.593 55.803 -0.058 0.000 0.890 627 Q CB 0.897 29.599 28.738 -0.060 0.000 1.210 627 Q HN 0.623 nan 8.270 nan 0.000 0.410 628 D N 1.497 121.878 120.400 -0.033 0.000 10.186 628 D HA -0.159 4.480 4.640 -0.002 0.000 0.355 628 D C 0.137 176.429 176.300 -0.012 0.000 3.006 628 D CA 1.108 55.094 54.000 -0.024 0.000 2.406 628 D CB 0.037 40.819 40.800 -0.029 0.000 1.188 628 D HN 0.718 nan 8.370 nan 0.000 1.028 629 K N -0.631 119.767 120.400 -0.003 0.000 2.026 629 K HA -0.068 4.251 4.320 -0.002 0.000 0.208 629 K C 0.632 177.253 176.600 0.034 0.000 1.048 629 K CA 1.119 57.413 56.287 0.012 0.000 0.929 629 K CB -0.125 32.379 32.500 0.007 0.000 0.713 629 K HN 0.270 nan 8.250 nan 0.000 0.439 630 N N -0.218 118.497 118.700 0.025 0.000 2.540 630 N HA 0.138 4.876 4.740 -0.002 0.000 0.275 630 N C -2.531 172.984 175.510 0.007 0.000 1.053 630 N CA -1.744 51.344 53.050 0.064 0.000 0.876 630 N CB 1.681 40.207 38.487 0.065 0.000 1.284 630 N HN -0.143 nan 8.380 nan 0.000 0.518 631 P HA 0.217 nan 4.420 nan 0.000 0.278 631 P C -0.831 176.333 177.300 -0.227 0.000 1.502 631 P CA -0.012 62.989 63.100 -0.165 0.000 1.114 631 P CB -0.004 31.547 31.700 -0.250 0.000 1.541 632 Y N 1.242 121.518 120.300 -0.041 0.000 2.310 632 Y HA 0.466 5.014 4.550 -0.002 0.000 0.326 632 Y C 1.304 177.160 175.900 -0.073 0.000 1.151 632 Y CA 0.369 58.452 58.100 -0.028 0.000 1.195 632 Y CB 1.517 39.970 38.460 -0.013 0.000 1.210 632 Y HN 0.003 nan 8.280 nan 0.000 0.483 633 S N 0.358 116.123 115.700 0.109 0.000 2.611 633 S HA 0.355 4.824 4.470 -0.002 0.000 0.268 633 S C -0.216 174.419 174.600 0.059 0.000 1.156 633 S CA -0.918 57.242 58.200 -0.065 0.000 0.817 633 S CB 0.341 63.490 63.200 -0.085 0.000 1.122 633 S HN 0.325 nan 8.310 nan 0.000 0.466 634 F N 1.181 121.091 119.950 -0.067 0.000 2.120 634 F HA -0.066 4.460 4.527 -0.002 0.000 0.300 634 F C 2.730 178.645 175.800 0.192 0.000 1.095 634 F CA 1.762 59.702 58.000 -0.099 0.000 1.249 634 F CB -1.442 37.441 39.000 -0.196 0.000 0.995 634 F HN 0.620 nan 8.300 nan 0.000 0.480 635 Q N -0.098 119.868 119.800 0.277 0.000 2.226 635 Q HA -0.144 4.194 4.340 -0.002 0.000 0.204 635 Q C 2.483 178.617 176.000 0.225 0.000 0.975 635 Q CA 1.771 57.697 55.803 0.205 0.000 0.866 635 Q CB -0.424 28.381 28.738 0.113 0.000 0.915 635 Q HN 0.470 nan 8.270 nan 0.000 0.440 636 S N 0.022 115.849 115.700 0.212 0.000 2.383 636 S HA -0.162 4.306 4.470 -0.002 0.000 0.227 636 S C 1.320 176.128 174.600 0.347 0.000 1.026 636 S CA 1.316 59.645 58.200 0.215 0.000 0.981 636 S CB -0.138 63.156 63.200 0.156 0.000 0.818 636 S HN 0.224 nan 8.310 nan 0.000 0.472 637 D N 1.409 122.060 120.400 0.418 0.000 2.123 637 D HA 0.014 4.653 4.640 -0.002 0.000 0.200 637 D C 2.142 178.727 176.300 0.475 0.000 0.976 637 D CA 1.050 55.340 54.000 0.482 0.000 0.831 637 D CB -0.614 40.569 40.800 0.638 0.000 0.974 637 D HN 0.314 nan 8.370 nan 0.000 0.469 638 V N 0.696 120.844 119.914 0.391 0.000 2.380 638 V HA -0.292 3.827 4.120 -0.002 0.000 0.251 638 V C 2.154 178.393 176.094 0.242 0.000 1.063 638 V CA 1.510 63.895 62.300 0.141 0.000 1.055 638 V CB -0.682 31.116 31.823 -0.042 0.000 0.657 638 V HN 0.244 nan 8.190 nan 0.000 0.455 639 Y N 1.242 121.647 120.300 0.176 0.000 2.145 639 Y HA -0.212 4.337 4.550 -0.002 0.000 0.286 639 Y C 2.421 178.448 175.900 0.212 0.000 1.145 639 Y CA 1.702 59.893 58.100 0.152 0.000 1.148 639 Y CB -0.481 38.047 38.460 0.114 0.000 0.981 639 Y HN 0.154 nan 8.280 nan 0.000 0.507 640 A N -0.074 123.021 122.820 0.459 0.000 1.908 640 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 640 A C 2.160 179.969 177.584 0.376 0.000 1.181 640 A CA 1.700 54.014 52.037 0.462 0.000 0.627 640 A CB -1.572 17.689 19.000 0.435 0.000 0.818 640 A HN 0.661 nan 8.150 nan 0.000 0.445 641 F N 1.231 121.305 119.950 0.206 0.000 2.126 641 F HA -0.052 4.474 4.527 -0.002 0.000 0.299 641 F C 2.306 178.158 175.800 0.087 0.000 1.096 641 F CA 1.404 59.510 58.000 0.177 0.000 1.255 641 F CB -0.736 38.411 39.000 0.245 0.000 0.997 641 F HN 0.205 nan 8.300 nan 0.000 0.479 642 G N 1.090 109.896 108.800 0.009 0.000 2.440 642 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 642 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 642 G C 1.675 176.459 174.900 -0.194 0.000 1.154 642 G CA 1.142 46.144 45.100 -0.163 0.000 0.767 642 G HN 0.356 nan 8.290 nan 0.000 0.552 643 I N 0.890 121.355 120.570 -0.176 0.000 2.179 643 I HA -0.119 4.050 4.170 -0.002 0.000 0.242 643 I C 3.031 179.176 176.117 0.047 0.000 1.088 643 I CA 0.679 61.899 61.300 -0.133 0.000 1.357 643 I CB -1.281 36.582 38.000 -0.228 0.000 1.051 643 I HN 0.042 nan 8.210 nan 0.000 0.409 644 V N 1.349 121.342 119.914 0.132 0.000 2.278 644 V HA -0.306 3.813 4.120 -0.002 0.000 0.251 644 V C 2.694 178.739 176.094 -0.082 0.000 1.062 644 V CA 1.747 64.108 62.300 0.101 0.000 1.038 644 V CB -0.741 31.090 31.823 0.013 0.000 0.646 644 V HN 0.339 nan 8.190 nan 0.000 0.447 645 L N -1.384 119.669 121.223 -0.283 0.000 2.013 645 L HA -0.271 4.068 4.340 -0.002 0.000 0.212 645 L C 2.480 179.294 176.870 -0.094 0.000 1.073 645 L CA 2.431 57.120 54.840 -0.251 0.000 0.753 645 L CB -0.786 41.094 42.059 -0.299 0.000 0.890 645 L HN 0.437 nan 8.230 nan 0.000 0.432 646 Y N 1.081 121.284 120.300 -0.162 0.000 2.070 646 Y HA -0.330 4.218 4.550 -0.002 0.000 0.280 646 Y C 2.568 178.420 175.900 -0.079 0.000 1.148 646 Y CA 2.026 60.048 58.100 -0.130 0.000 1.125 646 Y CB -0.259 38.095 38.460 -0.176 0.000 0.975 646 Y HN 0.156 nan 8.280 nan 0.000 0.492 647 E N 0.129 120.381 120.200 0.087 0.000 2.114 647 E HA -0.285 4.064 4.350 -0.002 0.000 0.199 647 E C 2.208 178.787 176.600 -0.035 0.000 1.008 647 E CA 1.870 58.324 56.400 0.089 0.000 0.810 647 E CB -0.406 29.457 29.700 0.271 0.000 0.739 647 E HN 0.535 nan 8.360 nan 0.000 0.456 648 L N 0.057 121.244 121.223 -0.059 0.000 1.994 648 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 648 L C 2.391 179.201 176.870 -0.099 0.000 1.071 648 L CA 0.836 55.630 54.840 -0.077 0.000 0.745 648 L CB -0.288 41.712 42.059 -0.097 0.000 0.892 648 L HN 0.239 nan 8.230 nan 0.000 0.431 649 M N -0.851 118.660 119.600 -0.149 0.000 2.659 649 M HA -0.014 4.465 4.480 -0.002 0.000 0.243 649 M C 1.862 178.035 176.300 -0.211 0.000 1.111 649 M CA 1.230 56.437 55.300 -0.154 0.000 1.070 649 M CB -1.138 31.374 32.600 -0.146 0.000 1.525 649 M HN 0.464 nan 8.290 nan 0.000 0.517 650 T N -4.709 109.674 114.554 -0.286 0.000 2.989 650 T HA 0.366 4.715 4.350 -0.002 0.000 0.250 650 T C 1.510 176.113 174.700 -0.161 0.000 0.981 650 T CA 0.858 62.774 62.100 -0.307 0.000 0.980 650 T CB 0.322 68.812 68.868 -0.630 0.000 1.133 650 T HN 0.415 nan 8.240 nan 0.000 0.489 651 G N 1.558 110.295 108.800 -0.105 0.000 2.148 651 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.254 651 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.254 651 G C -0.208 174.747 174.900 0.092 0.000 0.981 651 G CA 0.427 45.506 45.100 -0.036 0.000 0.670 651 G HN 0.769 nan 8.290 nan 0.000 0.528 652 Q N -1.017 118.830 119.800 0.078 0.000 2.433 652 Q HA 0.739 5.078 4.340 -0.002 0.000 0.279 652 Q C -0.140 175.894 176.000 0.057 0.000 1.105 652 Q CA -1.020 54.827 55.803 0.074 0.000 0.815 652 Q CB 2.002 30.734 28.738 -0.010 0.000 1.403 652 Q HN 0.254 nan 8.270 nan 0.000 0.435 653 L N 2.735 123.862 121.223 -0.160 0.000 2.350 653 L HA 0.422 4.761 4.340 -0.002 0.000 0.275 653 L C -2.026 174.763 176.870 -0.135 0.000 1.099 653 L CA -1.840 52.868 54.840 -0.221 0.000 0.808 653 L CB 0.524 42.386 42.059 -0.328 0.000 1.149 653 L HN 0.351 nan 8.230 nan 0.000 0.442 654 P HA 0.028 nan 4.420 nan 0.000 0.272 654 P C -1.045 175.885 177.300 -0.616 0.000 1.223 654 P CA -0.042 62.615 63.100 -0.738 0.000 0.784 654 P CB 0.286 31.081 31.700 -1.509 0.000 0.923 655 Y N -1.107 119.136 120.300 -0.094 0.000 3.689 655 Y HA -0.233 4.316 4.550 -0.002 0.000 0.221 655 Y C 1.635 177.517 175.900 -0.029 0.000 1.247 655 Y CA 0.604 58.669 58.100 -0.058 0.000 1.671 655 Y CB -3.420 34.998 38.460 -0.070 0.000 1.521 655 Y HN 0.405 nan 8.280 nan 0.000 0.632 656 S N -0.220 115.518 115.700 0.064 0.000 2.442 656 S HA -0.189 4.280 4.470 -0.002 0.000 0.236 656 S C 1.437 176.070 174.600 0.054 0.000 1.007 656 S CA 1.175 59.400 58.200 0.041 0.000 0.965 656 S CB -0.232 62.978 63.200 0.017 0.000 0.773 656 S HN 0.714 nan 8.310 nan 0.000 0.504 657 N N 1.123 119.864 118.700 0.068 0.000 2.268 657 N HA 0.214 4.953 4.740 -0.002 0.000 0.204 657 N C -0.277 175.265 175.510 0.054 0.000 1.124 657 N CA -0.209 52.873 53.050 0.054 0.000 0.838 657 N CB -0.306 38.211 38.487 0.049 0.000 0.994 657 N HN 0.458 nan 8.380 nan 0.000 0.489 658 I N 1.313 121.923 120.570 0.067 0.000 2.389 658 I HA 0.192 4.360 4.170 -0.002 0.000 0.288 658 I C 0.064 176.211 176.117 0.050 0.000 0.999 658 I CA -0.839 60.492 61.300 0.052 0.000 1.129 658 I CB 1.751 39.777 38.000 0.044 0.000 1.288 658 I HN -0.022 nan 8.210 nan 0.000 0.444 659 N N 3.739 122.461 118.700 0.037 0.000 2.236 659 N HA 0.009 4.748 4.740 -0.002 0.000 0.196 659 N C -0.007 175.523 175.510 0.034 0.000 1.114 659 N CA -0.104 52.968 53.050 0.036 0.000 0.859 659 N CB 0.197 38.701 38.487 0.029 0.000 0.982 659 N HN 0.440 nan 8.380 nan 0.000 0.493 660 N N 1.113 119.832 118.700 0.031 0.000 2.476 660 N HA 0.156 4.895 4.740 -0.002 0.000 0.257 660 N C 0.234 175.764 175.510 0.032 0.000 0.970 660 N CA -0.266 52.800 53.050 0.027 0.000 0.938 660 N CB 1.238 39.736 38.487 0.019 0.000 1.144 660 N HN 0.099 nan 8.380 nan 0.000 0.500 661 R N 2.737 123.260 120.500 0.038 0.000 2.073 661 R HA -0.118 4.221 4.340 -0.002 0.000 0.234 661 R C 0.346 176.671 176.300 0.042 0.000 1.134 661 R CA 1.506 57.633 56.100 0.045 0.000 0.952 661 R CB 0.150 30.481 30.300 0.052 0.000 0.850 661 R HN 0.608 nan 8.270 nan 0.000 0.433 662 D N 0.302 120.725 120.400 0.038 0.000 2.104 662 D HA -0.177 4.461 4.640 -0.002 0.000 0.194 662 D C 2.061 178.402 176.300 0.068 0.000 0.994 662 D CA 1.002 55.029 54.000 0.044 0.000 0.830 662 D CB -0.176 40.638 40.800 0.022 0.000 0.959 662 D HN 0.194 nan 8.370 nan 0.000 0.452 663 Q N 0.273 120.105 119.800 0.055 0.000 2.084 663 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 663 Q C 2.606 178.657 176.000 0.085 0.000 0.978 663 Q CA 0.553 56.411 55.803 0.092 0.000 0.844 663 Q CB -0.314 28.456 28.738 0.053 0.000 0.898 663 Q HN 0.444 nan 8.270 nan 0.000 0.426 664 I N 0.336 120.910 120.570 0.006 0.000 2.127 664 I HA -0.306 3.863 4.170 -0.002 0.000 0.241 664 I C 2.312 178.383 176.117 -0.077 0.000 1.075 664 I CA 1.020 62.262 61.300 -0.097 0.000 1.334 664 I CB -0.377 37.572 38.000 -0.084 0.000 1.040 664 I HN 0.145 nan 8.210 nan 0.000 0.405 665 I N 0.262 120.833 120.570 0.001 0.000 2.118 665 I HA -0.370 3.799 4.170 -0.002 0.000 0.241 665 I C 2.595 178.717 176.117 0.009 0.000 1.070 665 I CA 1.791 63.097 61.300 0.009 0.000 1.327 665 I CB -0.526 37.502 38.000 0.046 0.000 1.034 665 I HN 0.182 nan 8.210 nan 0.000 0.405 666 F N 1.521 121.434 119.950 -0.063 0.000 2.095 666 F HA -0.275 4.251 4.527 -0.002 0.000 0.298 666 F C 2.478 178.222 175.800 -0.094 0.000 1.104 666 F CA 1.846 59.810 58.000 -0.060 0.000 1.232 666 F CB -0.268 38.721 39.000 -0.019 0.000 0.987 666 F HN -0.074 nan 8.300 nan 0.000 0.475 667 M N -0.654 118.835 119.600 -0.185 0.000 2.123 667 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 667 M C 2.095 178.172 176.300 -0.372 0.000 1.069 667 M CA 1.394 56.519 55.300 -0.292 0.000 1.133 667 M CB -0.743 31.837 32.600 -0.033 0.000 1.356 667 M HN 0.035 nan 8.290 nan 0.000 0.415 668 V N 0.724 120.458 119.914 -0.301 0.000 2.392 668 V HA -0.197 3.922 4.120 -0.002 0.000 0.249 668 V C 2.618 178.532 176.094 -0.299 0.000 1.059 668 V CA 2.131 64.275 62.300 -0.261 0.000 1.051 668 V CB -1.757 29.952 31.823 -0.191 0.000 0.658 668 V HN 0.653 nan 8.190 nan 0.000 0.455 669 G N -0.062 108.540 108.800 -0.331 0.000 2.462 669 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.220 669 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.220 669 G C 1.591 176.214 174.900 -0.461 0.000 1.121 669 G CA 0.473 45.367 45.100 -0.345 0.000 0.758 669 G HN 0.405 nan 8.290 nan 0.000 0.559 670 R N -0.486 119.593 120.500 -0.702 0.000 2.397 670 R HA 0.210 4.549 4.340 -0.002 0.000 0.241 670 R C 1.636 177.460 176.300 -0.794 0.000 0.914 670 R CA 0.458 56.000 56.100 -0.930 0.000 1.071 670 R CB -0.033 29.244 30.300 -1.705 0.000 1.116 670 R HN 0.406 nan 8.270 nan 0.000 0.524 671 G N 1.155 109.652 108.800 -0.506 0.000 2.143 671 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.248 671 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.248 671 G C 0.320 175.155 174.900 -0.108 0.000 0.991 671 G CA 0.335 45.284 45.100 -0.252 0.000 0.689 671 G HN 0.271 nan 8.290 nan 0.000 0.522 672 Y N -1.262 118.947 120.300 -0.152 0.000 2.420 672 Y HA 0.506 5.055 4.550 -0.002 0.000 0.292 672 Y C 1.561 177.403 175.900 -0.097 0.000 1.119 672 Y CA 0.237 58.269 58.100 -0.113 0.000 1.229 672 Y CB -0.016 38.370 38.460 -0.125 0.000 1.026 672 Y HN 0.412 nan 8.280 nan 0.000 0.554 673 L N 0.009 121.230 121.223 -0.004 0.000 2.354 673 L HA 0.699 5.038 4.340 -0.002 0.000 0.269 673 L C -0.256 176.590 176.870 -0.039 0.000 1.005 673 L CA -0.697 54.101 54.840 -0.070 0.000 0.819 673 L CB 1.918 43.828 42.059 -0.249 0.000 1.311 673 L HN -0.010 nan 8.230 nan 0.000 0.423 674 S N 2.791 118.534 115.700 0.071 0.000 2.567 674 S HA 0.774 5.242 4.470 -0.002 0.000 0.270 674 S C -3.089 171.634 174.600 0.205 0.000 1.152 674 S CA -1.092 57.206 58.200 0.163 0.000 0.835 674 S CB 1.157 64.407 63.200 0.083 0.000 1.115 674 S HN 0.466 nan 8.310 nan 0.000 0.459 675 P HA 0.253 nan 4.420 nan 0.000 0.269 675 P C -1.018 176.216 177.300 -0.110 0.000 1.209 675 P CA 0.052 62.960 63.100 -0.320 0.000 0.776 675 P CB 0.203 31.386 31.700 -0.862 0.000 0.876 676 D N 2.172 122.557 120.400 -0.024 0.000 2.402 676 D HA 0.048 4.687 4.640 -0.002 0.000 0.235 676 D C 1.077 177.495 176.300 0.196 0.000 1.226 676 D CA 0.097 54.157 54.000 0.099 0.000 0.918 676 D CB 0.013 40.878 40.800 0.109 0.000 1.043 676 D HN 0.237 nan 8.370 nan 0.000 0.506 677 L N 2.468 123.770 121.223 0.132 0.000 2.201 677 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 677 L C 2.213 179.131 176.870 0.081 0.000 1.105 677 L CA 0.968 55.890 54.840 0.136 0.000 0.775 677 L CB -0.514 41.591 42.059 0.077 0.000 0.913 677 L HN 0.393 nan 8.230 nan 0.000 0.440 678 S N -0.672 115.065 115.700 0.061 0.000 2.595 678 S HA -0.115 4.354 4.470 -0.002 0.000 0.235 678 S C 1.428 176.039 174.600 0.018 0.000 0.974 678 S CA 0.560 58.779 58.200 0.032 0.000 0.942 678 S CB -0.330 62.887 63.200 0.028 0.000 0.766 678 S HN 0.435 nan 8.310 nan 0.000 0.536 679 K N 1.391 121.805 120.400 0.023 0.000 2.387 679 K HA 0.188 4.507 4.320 -0.002 0.000 0.198 679 K C 0.352 176.895 176.600 -0.094 0.000 1.022 679 K CA 0.080 56.352 56.287 -0.024 0.000 1.128 679 K CB 0.571 33.068 32.500 -0.006 0.000 0.853 679 K HN 0.535 nan 8.250 nan 0.000 0.523 680 V N 0.002 119.867 119.914 -0.083 0.000 2.555 680 V HA 0.206 4.325 4.120 -0.002 0.000 0.286 680 V C 0.156 176.206 176.094 -0.072 0.000 1.044 680 V CA -0.994 61.240 62.300 -0.109 0.000 1.026 680 V CB 0.486 32.260 31.823 -0.081 0.000 0.981 680 V HN 0.136 nan 8.190 nan 0.000 0.480 681 R N 3.697 124.150 120.500 -0.078 0.000 2.640 681 R HA 0.089 4.428 4.340 -0.002 0.000 0.270 681 R C 1.768 178.046 176.300 -0.037 0.000 1.024 681 R CA 0.540 56.608 56.100 -0.052 0.000 1.085 681 R CB 0.544 30.813 30.300 -0.051 0.000 0.963 681 R HN 1.067 nan 8.270 nan 0.000 0.426 682 S N 1.703 117.387 115.700 -0.027 0.000 2.400 682 S HA -0.184 4.285 4.470 -0.002 0.000 0.232 682 S C 1.263 175.853 174.600 -0.017 0.000 1.025 682 S CA 1.380 59.568 58.200 -0.019 0.000 0.993 682 S CB -0.304 62.887 63.200 -0.015 0.000 0.808 682 S HN 0.759 nan 8.310 nan 0.000 0.478 683 N N 1.067 119.756 118.700 -0.018 0.000 2.575 683 N HA -0.010 4.729 4.740 -0.002 0.000 0.192 683 N C 0.232 175.733 175.510 -0.015 0.000 1.200 683 N CA 0.200 53.242 53.050 -0.014 0.000 0.897 683 N CB -1.226 37.254 38.487 -0.011 0.000 0.990 683 N HN 0.500 nan 8.380 nan 0.000 0.449 684 C N 2.739 122.027 119.300 -0.020 0.000 2.442 684 C HA 0.355 4.814 4.460 -0.002 0.000 0.362 684 C C -2.117 172.865 174.990 -0.014 0.000 1.242 684 C CA -1.908 57.097 59.018 -0.022 0.000 1.741 684 C CB -0.877 26.843 27.740 -0.034 0.000 2.378 684 C HN 0.262 nan 8.230 nan 0.000 0.549 685 P HA 0.028 nan 4.420 nan 0.000 0.261 685 P C 0.617 177.916 177.300 -0.002 0.000 1.173 685 P CA 0.470 63.568 63.100 -0.004 0.000 0.760 685 P CB 0.425 32.125 31.700 -0.000 0.000 0.783 686 K N 2.728 123.128 120.400 -0.000 0.000 2.127 686 K HA -0.243 4.075 4.320 -0.002 0.000 0.208 686 K C 1.789 178.391 176.600 0.004 0.000 1.047 686 K CA 2.010 58.298 56.287 0.002 0.000 0.927 686 K CB -0.469 32.032 32.500 0.003 0.000 0.716 686 K HN 0.503 nan 8.250 nan 0.000 0.450 687 A N 0.786 123.610 122.820 0.006 0.000 2.066 687 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 687 A C 2.022 179.614 177.584 0.013 0.000 1.157 687 A CA 1.053 53.096 52.037 0.010 0.000 0.670 687 A CB -0.254 18.753 19.000 0.012 0.000 0.804 687 A HN 0.245 nan 8.150 nan 0.000 0.453 688 M N -0.014 119.592 119.600 0.009 0.000 2.156 688 M HA 0.021 4.499 4.480 -0.002 0.000 0.264 688 M C 1.859 178.161 176.300 0.004 0.000 1.067 688 M CA 2.017 57.323 55.300 0.009 0.000 1.131 688 M CB -0.391 32.208 32.600 -0.001 0.000 1.368 688 M HN 0.323 nan 8.290 nan 0.000 0.416 689 K N -0.656 119.744 120.400 -0.000 0.000 2.148 689 K HA -0.175 4.144 4.320 -0.002 0.000 0.204 689 K C 2.343 178.948 176.600 0.008 0.000 1.050 689 K CA 1.284 57.572 56.287 0.001 0.000 0.942 689 K CB -0.134 32.366 32.500 0.000 0.000 0.724 689 K HN 0.367 nan 8.250 nan 0.000 0.446 690 R N 0.491 120.996 120.500 0.009 0.000 2.075 690 R HA -0.129 4.209 4.340 -0.002 0.000 0.232 690 R C 2.350 178.658 176.300 0.013 0.000 1.126 690 R CA 1.277 57.384 56.100 0.011 0.000 0.963 690 R CB -0.265 30.041 30.300 0.011 0.000 0.858 690 R HN 0.199 nan 8.270 nan 0.000 0.435 691 L N 0.857 122.090 121.223 0.017 0.000 2.046 691 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 691 L C 2.348 179.233 176.870 0.025 0.000 1.077 691 L CA 1.771 56.627 54.840 0.026 0.000 0.747 691 L CB -0.372 41.713 42.059 0.044 0.000 0.896 691 L HN 0.291 nan 8.230 nan 0.000 0.432 692 M N -0.978 118.630 119.600 0.013 0.000 2.108 692 M HA -0.199 4.279 4.480 -0.002 0.000 0.261 692 M C 2.086 178.378 176.300 -0.014 0.000 1.066 692 M CA 2.070 57.365 55.300 -0.007 0.000 1.107 692 M CB -0.170 32.424 32.600 -0.010 0.000 1.356 692 M HN 0.372 nan 8.290 nan 0.000 0.406 693 A N -0.343 122.477 122.820 -0.000 0.000 2.015 693 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 693 A C 1.798 179.384 177.584 0.003 0.000 1.163 693 A CA 1.636 53.673 52.037 0.000 0.000 0.646 693 A CB -0.620 18.386 19.000 0.010 0.000 0.806 693 A HN 0.682 nan 8.150 nan 0.000 0.448 694 E N -1.167 119.037 120.200 0.007 0.000 2.216 694 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 694 E C 1.696 178.304 176.600 0.014 0.000 0.988 694 E CA 0.897 57.304 56.400 0.012 0.000 0.834 694 E CB -0.170 29.536 29.700 0.009 0.000 0.772 694 E HN 0.664 nan 8.360 nan 0.000 0.479 695 C N 0.326 119.627 119.300 0.003 0.000 2.468 695 C HA 0.051 4.510 4.460 -0.002 0.000 0.277 695 C C 2.072 177.047 174.990 -0.024 0.000 1.400 695 C CA 0.286 59.306 59.018 0.003 0.000 1.770 695 C CB -0.515 27.241 27.740 0.027 0.000 1.905 695 C HN 0.375 nan 8.230 nan 0.000 0.519 696 L N 0.038 121.222 121.223 -0.066 0.000 2.607 696 L HA 0.094 4.432 4.340 -0.002 0.000 0.228 696 L C 0.720 177.670 176.870 0.134 0.000 1.123 696 L CA 0.152 54.924 54.840 -0.114 0.000 0.890 696 L CB -0.413 41.535 42.059 -0.185 0.000 1.103 696 L HN 0.171 nan 8.230 nan 0.000 0.468 697 K N 1.586 122.049 120.400 0.104 0.000 2.569 697 K HA -0.120 4.199 4.320 -0.002 0.000 0.280 697 K C 0.934 177.616 176.600 0.136 0.000 0.984 697 K CA 0.532 56.878 56.287 0.097 0.000 1.064 697 K CB 0.586 33.125 32.500 0.064 0.000 0.866 697 K HN 0.164 nan 8.250 nan 0.000 0.492 698 K N 1.977 122.424 120.400 0.079 0.000 2.288 698 K HA -0.072 4.247 4.320 -0.002 0.000 0.201 698 K C 0.316 176.909 176.600 -0.012 0.000 1.048 698 K CA 1.077 57.382 56.287 0.030 0.000 0.956 698 K CB 0.160 32.655 32.500 -0.008 0.000 0.746 698 K HN 0.291 nan 8.250 nan 0.000 0.461 699 K N 1.373 121.776 120.400 0.004 0.000 2.268 699 K HA 0.126 4.445 4.320 -0.002 0.000 0.276 699 K C 0.578 177.181 176.600 0.005 0.000 1.080 699 K CA -0.217 56.064 56.287 -0.010 0.000 0.910 699 K CB 1.224 33.718 32.500 -0.009 0.000 1.163 699 K HN 0.018 nan 8.250 nan 0.000 0.465 700 R N 2.542 123.036 120.500 -0.010 0.000 2.159 700 R HA -0.266 4.073 4.340 -0.002 0.000 0.252 700 R C 0.509 176.819 176.300 0.018 0.000 1.144 700 R CA 2.473 58.576 56.100 0.006 0.000 0.961 700 R CB 0.005 30.293 30.300 -0.020 0.000 0.877 700 R HN 0.581 nan 8.270 nan 0.000 0.444 701 D N -0.050 120.353 120.400 0.004 0.000 2.310 701 D HA -0.111 4.528 4.640 -0.002 0.000 0.212 701 D C 1.116 177.425 176.300 0.015 0.000 0.965 701 D CA 1.057 55.062 54.000 0.008 0.000 0.879 701 D CB -0.055 40.744 40.800 -0.002 0.000 0.921 701 D HN 0.551 nan 8.370 nan 0.000 0.510 702 E N -0.085 120.125 120.200 0.018 0.000 2.479 702 E HA 0.063 4.412 4.350 -0.002 0.000 0.193 702 E C 0.266 176.881 176.600 0.025 0.000 1.049 702 E CA -0.047 56.364 56.400 0.019 0.000 0.870 702 E CB 0.503 30.214 29.700 0.018 0.000 0.944 702 E HN 0.183 nan 8.360 nan 0.000 0.492 703 R N 2.193 122.713 120.500 0.034 0.000 2.410 703 R HA 0.236 4.574 4.340 -0.002 0.000 0.288 703 R C -2.249 174.060 176.300 0.015 0.000 1.051 703 R CA -1.709 54.411 56.100 0.034 0.000 1.021 703 R CB 0.250 30.588 30.300 0.063 0.000 1.032 703 R HN -0.027 nan 8.270 nan 0.000 0.481 704 P HA 0.172 nan 4.420 nan 0.000 0.276 704 P C -0.451 176.808 177.300 -0.069 0.000 1.252 704 P CA -0.279 62.801 63.100 -0.033 0.000 0.802 704 P CB 0.833 32.503 31.700 -0.051 0.000 1.035 705 L N -0.129 121.065 121.223 -0.049 0.000 2.376 705 L HA 0.335 4.674 4.340 -0.002 0.000 0.267 705 L C 1.822 178.619 176.870 -0.122 0.000 1.035 705 L CA -0.805 54.009 54.840 -0.043 0.000 0.800 705 L CB 0.242 42.345 42.059 0.073 0.000 1.290 705 L HN 0.218 nan 8.230 nan 0.000 0.462 706 F N 0.731 120.648 119.950 -0.055 0.000 2.146 706 F HA -0.046 4.480 4.527 -0.002 0.000 0.298 706 F C -0.540 175.186 175.800 -0.123 0.000 1.096 706 F CA 1.383 59.287 58.000 -0.160 0.000 1.275 706 F CB -1.498 37.328 39.000 -0.289 0.000 1.008 706 F HN 0.412 nan 8.300 nan 0.000 0.480 707 P HA -0.275 nan 4.420 nan 0.000 0.216 707 P C 1.632 178.946 177.300 0.024 0.000 1.157 707 P CA 1.961 65.085 63.100 0.040 0.000 0.880 707 P CB -0.177 31.539 31.700 0.026 0.000 0.791 708 Q N -0.682 119.122 119.800 0.007 0.000 2.079 708 Q HA -0.128 4.211 4.340 -0.002 0.000 0.200 708 Q C 2.131 178.124 176.000 -0.011 0.000 0.974 708 Q CA 1.227 57.028 55.803 -0.003 0.000 0.840 708 Q CB -0.486 28.247 28.738 -0.010 0.000 0.898 708 Q HN 0.197 nan 8.270 nan 0.000 0.430 709 I N 0.727 121.269 120.570 -0.047 0.000 2.127 709 I HA -0.306 3.862 4.170 -0.002 0.000 0.241 709 I C 2.402 178.530 176.117 0.019 0.000 1.075 709 I CA 0.741 62.011 61.300 -0.051 0.000 1.334 709 I CB -0.339 37.525 38.000 -0.226 0.000 1.040 709 I HN 0.288 nan 8.210 nan 0.000 0.405 710 L N 1.194 122.440 121.223 0.040 0.000 2.012 710 L HA -0.184 4.154 4.340 -0.002 0.000 0.210 710 L C 2.583 179.477 176.870 0.040 0.000 1.073 710 L CA 2.214 57.084 54.840 0.049 0.000 0.748 710 L CB -0.941 41.142 42.059 0.041 0.000 0.891 710 L HN 0.217 nan 8.230 nan 0.000 0.431 711 A N -1.175 121.663 122.820 0.030 0.000 1.859 711 A HA -0.315 4.004 4.320 -0.002 0.000 0.217 711 A C 2.539 180.139 177.584 0.027 0.000 1.198 711 A CA 2.591 54.643 52.037 0.025 0.000 0.629 711 A CB -1.548 17.464 19.000 0.020 0.000 0.830 711 A HN 0.606 nan 8.150 nan 0.000 0.446 712 S N -0.320 115.395 115.700 0.026 0.000 2.389 712 S HA -0.215 4.254 4.470 -0.002 0.000 0.231 712 S C 1.875 176.498 174.600 0.038 0.000 1.052 712 S CA 1.947 60.164 58.200 0.028 0.000 1.053 712 S CB -0.631 62.585 63.200 0.027 0.000 0.886 712 S HN 0.474 nan 8.310 nan 0.000 0.456 713 I N 0.672 121.273 120.570 0.052 0.000 2.406 713 I HA -0.065 4.104 4.170 -0.002 0.000 0.249 713 I C 2.648 178.791 176.117 0.044 0.000 1.122 713 I CA 1.157 62.494 61.300 0.061 0.000 1.431 713 I CB -0.469 37.590 38.000 0.098 0.000 1.087 713 I HN 0.372 nan 8.210 nan 0.000 0.424 714 E N 0.898 121.121 120.200 0.038 0.000 2.085 714 E HA -0.278 4.071 4.350 -0.002 0.000 0.194 714 E C 2.150 178.764 176.600 0.023 0.000 0.994 714 E CA 1.317 57.734 56.400 0.028 0.000 0.801 714 E CB -0.128 29.588 29.700 0.026 0.000 0.743 714 E HN 0.326 nan 8.360 nan 0.000 0.453 715 L N 0.814 122.051 121.223 0.022 0.000 2.093 715 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 715 L C 2.110 178.990 176.870 0.016 0.000 1.085 715 L CA 1.198 56.049 54.840 0.018 0.000 0.755 715 L CB -0.129 41.941 42.059 0.017 0.000 0.904 715 L HN 0.186 nan 8.230 nan 0.000 0.435 716 L N -2.608 118.627 121.223 0.019 0.000 2.509 716 L HA 0.369 4.708 4.340 -0.002 0.000 0.222 716 L C 2.187 179.065 176.870 0.014 0.000 1.123 716 L CA 1.361 56.211 54.840 0.016 0.000 0.856 716 L CB -1.130 40.940 42.059 0.018 0.000 0.985 716 L HN 0.043 nan 8.230 nan 0.000 0.456 717 A N 0.343 123.173 122.820 0.016 0.000 1.970 717 A HA 0.003 4.322 4.320 -0.002 0.000 0.216 717 A C 2.414 180.004 177.584 0.009 0.000 1.170 717 A CA 0.919 52.964 52.037 0.013 0.000 0.645 717 A CB -0.304 18.705 19.000 0.015 0.000 0.816 717 A HN 0.477 nan 8.150 nan 0.000 0.447 718 R N 0.627 121.133 120.500 0.010 0.000 2.060 718 R HA -0.057 4.282 4.340 -0.002 0.000 0.225 718 R C 1.621 177.925 176.300 0.006 0.000 1.155 718 R CA 1.500 57.604 56.100 0.008 0.000 0.930 718 R CB -0.591 29.714 30.300 0.008 0.000 0.829 718 R HN 0.559 nan 8.270 nan 0.000 0.433 719 S N 1.704 117.408 115.700 0.007 0.000 3.305 719 S HA 0.104 4.573 4.470 -0.002 0.000 0.248 719 S C 0.189 174.792 174.600 0.005 0.000 1.288 719 S CA -0.345 57.858 58.200 0.006 0.000 1.249 719 S CB -0.563 62.640 63.200 0.006 0.000 1.116 719 S HN 0.103 nan 8.310 nan 0.000 0.465 720 L N 0.000 121.226 121.223 0.004 0.000 2.949 720 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 720 L CA 0.000 54.842 54.840 0.003 0.000 0.813 720 L CB 0.000 42.061 42.059 0.003 0.000 0.961 720 L HN 0.000 nan 8.230 nan 0.000 0.502