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 2jkk_1_A DATA FIRST_RESID 413 DATA SEQUENCE RDYEIQRERI ELGRCIGEGQ FGDVHQGIYM SPENPAMAVA IKTCKNCTSD DATA SEQUENCE SVREKFLQEA LTMRQFDHPH IVKLIGVITE NPVWIIMELC TLGELRSFLQ DATA SEQUENCE VRKFSLDLAS LILYAYQLST ALAYLESKRF VHRDIAARNV LVSATDCVKL DATA SEQUENCE GDFGLSRXXX XXXXXXXXXX XLPIKWMAPE SINFRRFTSA SDVWMFGVCM DATA SEQUENCE WEILMHGVKP FQGVKNNDVI GRIENGERLP MPPNCPPTLY SLMTKCWAYD DATA SEQUENCE PSRRPRFTEL KAQLSTILEE EK 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 413 R HA 0.000 nan 4.340 nan 0.000 0.208 413 R C 0.000 176.183 176.300 -0.195 0.000 0.893 413 R CA 0.000 55.991 56.100 -0.182 0.000 0.921 413 R CB 0.000 30.218 30.300 -0.136 0.000 0.687 414 D N 1.085 121.346 120.400 -0.232 0.000 2.373 414 D HA 0.273 4.972 4.640 0.098 0.000 0.227 414 D C 0.069 176.227 176.300 -0.238 0.000 1.091 414 D CA -0.105 53.807 54.000 -0.148 0.000 0.840 414 D CB 0.494 41.247 40.800 -0.077 0.000 1.060 414 D HN 0.173 nan 8.370 nan 0.000 0.502 415 Y N 1.285 121.556 120.300 -0.049 0.000 2.529 415 Y HA 0.070 4.678 4.550 0.097 0.000 0.290 415 Y C 0.940 176.813 175.900 -0.046 0.000 1.177 415 Y CA -0.048 58.016 58.100 -0.060 0.000 1.305 415 Y CB 0.150 38.567 38.460 -0.072 0.000 1.047 415 Y HN 0.343 nan 8.280 nan 0.000 0.522 416 E N 1.330 121.573 120.200 0.072 0.000 2.344 416 E HA 0.260 4.669 4.350 0.098 0.000 0.270 416 E C -0.856 175.768 176.600 0.040 0.000 1.021 416 E CA 0.208 56.638 56.400 0.050 0.000 0.887 416 E CB 0.233 29.951 29.700 0.029 0.000 0.997 416 E HN 0.212 nan 8.360 nan 0.000 0.429 417 I N 4.335 124.939 120.570 0.057 0.000 2.474 417 I HA 0.166 4.394 4.170 0.098 0.000 0.294 417 I C -0.048 176.118 176.117 0.083 0.000 1.005 417 I CA -1.224 60.133 61.300 0.094 0.000 1.113 417 I CB 1.727 39.801 38.000 0.124 0.000 1.289 417 I HN 0.371 nan 8.210 nan 0.000 0.436 418 Q N 5.119 124.973 119.800 0.090 0.000 2.311 418 Q HA 0.084 4.483 4.340 0.098 0.000 0.272 418 Q C 0.972 177.008 176.000 0.059 0.000 1.012 418 Q CA 0.250 56.082 55.803 0.048 0.000 0.891 418 Q CB 0.906 29.666 28.738 0.035 0.000 1.201 418 Q HN 0.534 nan 8.270 nan 0.000 0.391 419 R N 2.355 122.852 120.500 -0.005 0.000 2.127 419 R HA -0.191 4.208 4.340 0.098 0.000 0.238 419 R C 0.801 177.130 176.300 0.048 0.000 1.134 419 R CA 1.529 57.618 56.100 -0.019 0.000 0.975 419 R CB 0.375 30.564 30.300 -0.185 0.000 0.865 419 R HN 0.571 nan 8.270 nan 0.000 0.447 420 E N -0.223 119.989 120.200 0.020 0.000 2.333 420 E HA -0.143 4.266 4.350 0.098 0.000 0.198 420 E C 1.572 178.183 176.600 0.019 0.000 1.007 420 E CA 0.852 57.264 56.400 0.021 0.000 0.845 420 E CB 0.001 29.700 29.700 -0.002 0.000 0.766 420 E HN 0.283 nan 8.360 nan 0.000 0.507 421 R N 0.002 120.521 120.500 0.032 0.000 2.299 421 R HA 0.086 4.485 4.340 0.098 0.000 0.197 421 R C 0.007 176.330 176.300 0.039 0.000 0.971 421 R CA 0.296 56.374 56.100 -0.037 0.000 1.030 421 R CB 0.353 30.608 30.300 -0.075 0.000 0.932 421 R HN 0.107 nan 8.270 nan 0.000 0.477 422 I N 1.169 121.834 120.570 0.159 0.000 2.377 422 I HA 0.199 4.428 4.170 0.098 0.000 0.293 422 I C -0.106 176.115 176.117 0.172 0.000 0.987 422 I CA -0.607 60.828 61.300 0.224 0.000 1.185 422 I CB 1.582 39.819 38.000 0.395 0.000 1.341 422 I HN -0.012 nan 8.210 nan 0.000 0.455 423 E N 6.865 127.127 120.200 0.104 0.000 2.145 423 E HA 0.352 4.761 4.350 0.098 0.000 0.262 423 E C -1.164 175.446 176.600 0.016 0.000 0.883 423 E CA -0.613 55.825 56.400 0.064 0.000 0.748 423 E CB 1.460 31.182 29.700 0.037 0.000 1.140 423 E HN 0.510 nan 8.360 nan 0.000 0.417 424 L N 4.126 125.330 121.223 -0.032 0.000 2.410 424 L HA 0.296 4.695 4.340 0.098 0.000 0.273 424 L C 0.801 177.634 176.870 -0.063 0.000 1.152 424 L CA 0.099 54.840 54.840 -0.164 0.000 0.855 424 L CB 0.874 42.719 42.059 -0.356 0.000 1.129 424 L HN 0.690 nan 8.230 nan 0.000 0.463 425 G N 4.011 112.806 108.800 -0.008 0.000 2.890 425 G HA2 0.379 4.398 3.960 0.098 0.000 0.189 425 G HA3 0.379 4.398 3.960 0.098 0.000 0.189 425 G C -0.432 174.551 174.900 0.138 0.000 1.342 425 G CA -0.807 44.323 45.100 0.049 0.000 1.026 425 G HN 0.720 nan 8.290 nan 0.000 0.579 426 R N -1.665 118.889 120.500 0.090 0.000 2.679 426 R HA 0.247 4.646 4.340 0.098 0.000 0.268 426 R C -0.004 176.282 176.300 -0.024 0.000 1.044 426 R CA -0.483 55.656 56.100 0.065 0.000 1.105 426 R CB 0.057 30.368 30.300 0.017 0.000 0.989 426 R HN 0.352 nan 8.270 nan 0.000 0.447 427 C N 5.410 124.592 119.300 -0.196 0.000 2.633 427 C HA 0.161 4.680 4.460 0.098 0.000 0.415 427 C C 1.588 176.449 174.990 -0.215 0.000 1.393 427 C CA -0.377 58.357 59.018 -0.474 0.000 1.700 427 C CB -1.414 26.076 27.740 -0.417 0.000 2.541 427 C HN 0.976 nan 8.230 nan 0.000 0.603 428 I N 4.108 124.563 120.570 -0.193 0.000 4.147 428 I HA 0.575 4.804 4.170 0.098 0.000 0.329 428 I C 0.626 176.702 176.117 -0.069 0.000 1.424 428 I CA 0.360 61.607 61.300 -0.089 0.000 1.127 428 I CB -0.334 37.636 38.000 -0.051 0.000 1.128 428 I HN 0.805 nan 8.210 nan 0.000 0.417 429 G N 1.829 110.572 108.800 -0.095 0.000 2.333 429 G HA2 0.361 4.380 3.960 0.098 0.000 0.288 429 G HA3 0.361 4.380 3.960 0.098 0.000 0.288 429 G C -1.987 172.885 174.900 -0.046 0.000 1.286 429 G CA -0.185 44.885 45.100 -0.050 0.000 0.865 429 G HN 0.512 nan 8.290 nan 0.000 0.506 430 E N -1.286 118.910 120.200 -0.006 0.000 2.390 430 E HA 0.684 5.093 4.350 0.098 0.000 0.280 430 E C -0.207 176.420 176.600 0.046 0.000 0.992 430 E CA -0.630 55.779 56.400 0.016 0.000 0.790 430 E CB 1.674 31.375 29.700 0.002 0.000 1.248 430 E HN 1.406 nan 8.360 nan 0.000 0.447 431 G N 0.268 109.117 108.800 0.082 0.000 3.105 431 G HA2 0.133 4.152 3.960 0.098 0.000 0.277 431 G HA3 0.133 4.152 3.960 0.098 0.000 0.277 431 G C 0.172 175.106 174.900 0.056 0.000 1.375 431 G CA -0.185 44.976 45.100 0.101 0.000 0.962 431 G HN 0.622 nan 8.290 nan 0.000 0.541 432 Q N -1.307 118.490 119.800 -0.005 0.000 2.173 432 Q HA -0.146 4.253 4.340 0.098 0.000 0.208 432 Q C 1.620 177.418 176.000 -0.337 0.000 0.989 432 Q CA 2.110 57.762 55.803 -0.252 0.000 0.872 432 Q CB -0.197 28.236 28.738 -0.509 0.000 0.909 432 Q HN 0.527 nan 8.270 nan 0.000 0.420 433 F N -1.316 118.680 119.950 0.077 0.000 2.714 433 F HA 0.369 4.954 4.527 0.097 0.000 0.294 433 F C 1.097 176.853 175.800 -0.073 0.000 1.120 433 F CA 0.461 58.459 58.000 -0.004 0.000 1.398 433 F CB 1.147 40.139 39.000 -0.014 0.000 1.120 433 F HN 0.177 nan 8.300 nan 0.000 0.589 434 G N -0.872 108.008 108.800 0.134 0.000 2.327 434 G HA2 0.117 4.136 3.960 0.098 0.000 0.291 434 G HA3 0.117 4.136 3.960 0.098 0.000 0.291 434 G C -1.978 172.974 174.900 0.086 0.000 1.290 434 G CA -1.112 44.032 45.100 0.074 0.000 0.857 434 G HN -0.220 nan 8.290 nan 0.000 0.520 435 D N -0.401 120.042 120.400 0.071 0.000 2.382 435 D HA 0.434 5.132 4.640 0.098 0.000 0.240 435 D C 0.312 176.647 176.300 0.059 0.000 1.146 435 D CA 0.213 54.233 54.000 0.033 0.000 0.897 435 D CB 1.744 42.561 40.800 0.029 0.000 1.197 435 D HN 0.303 nan 8.370 nan 0.000 0.432 436 V N 1.808 121.699 119.914 -0.038 0.000 2.495 436 V HA 0.298 4.477 4.120 0.098 0.000 0.298 436 V C -0.425 175.571 176.094 -0.163 0.000 1.031 436 V CA -0.671 61.625 62.300 -0.007 0.000 0.871 436 V CB 1.445 33.277 31.823 0.014 0.000 0.988 436 V HN 0.479 nan 8.190 nan 0.000 0.432 437 H N 1.850 120.863 119.070 -0.096 0.000 2.621 437 H HA 0.569 5.184 4.556 0.098 0.000 0.360 437 H C -0.056 175.223 175.328 -0.082 0.000 1.163 437 H CA -0.659 55.326 56.048 -0.105 0.000 1.194 437 H CB 1.544 31.198 29.762 -0.179 0.000 1.649 437 H HN 0.749 nan 8.280 nan 0.000 0.532 438 Q N 1.109 120.940 119.800 0.050 0.000 2.260 438 Q HA 0.669 5.067 4.340 0.098 0.000 0.242 438 Q C -0.334 175.687 176.000 0.035 0.000 0.932 438 Q CA -0.792 55.030 55.803 0.032 0.000 0.891 438 Q CB 1.766 30.515 28.738 0.019 0.000 1.222 438 Q HN 0.775 nan 8.270 nan 0.000 0.453 439 G N 0.914 109.727 108.800 0.022 0.000 2.570 439 G HA2 0.490 4.509 3.960 0.098 0.000 0.310 439 G HA3 0.490 4.509 3.960 0.098 0.000 0.310 439 G C -1.619 173.306 174.900 0.041 0.000 1.266 439 G CA -0.680 44.430 45.100 0.017 0.000 0.825 439 G HN 0.495 nan 8.290 nan 0.000 0.483 440 I N 0.155 120.759 120.570 0.056 0.000 2.647 440 I HA 0.393 4.622 4.170 0.098 0.000 0.295 440 I C -1.522 174.675 176.117 0.134 0.000 1.078 440 I CA -1.079 60.267 61.300 0.077 0.000 1.048 440 I CB 1.823 39.848 38.000 0.042 0.000 1.239 440 I HN 0.612 nan 8.210 nan 0.000 0.421 441 Y N 6.541 126.857 120.300 0.028 0.000 2.331 441 Y HA 0.633 5.242 4.550 0.099 0.000 0.338 441 Y C -0.789 175.126 175.900 0.025 0.000 0.976 441 Y CA -0.705 57.416 58.100 0.035 0.000 1.137 441 Y CB 1.355 39.836 38.460 0.035 0.000 1.172 441 Y HN 0.509 nan 8.280 nan 0.000 0.478 442 M N 5.657 124.925 119.600 -0.553 0.000 2.363 442 M HA 0.571 5.110 4.480 0.098 0.000 0.343 442 M C -0.628 175.253 176.300 -0.698 0.000 1.165 442 M CA -0.600 54.428 55.300 -0.454 0.000 1.046 442 M CB 1.965 34.431 32.600 -0.224 0.000 1.648 442 M HN 0.759 nan 8.290 nan 0.000 0.452 443 S N 1.496 116.952 115.700 -0.406 0.000 2.537 443 S HA 0.703 5.232 4.470 0.098 0.000 0.270 443 S C -3.098 171.429 174.600 -0.122 0.000 1.142 443 S CA -1.462 56.576 58.200 -0.271 0.000 0.870 443 S CB 1.430 64.515 63.200 -0.192 0.000 1.112 443 S HN 0.359 nan 8.310 nan 0.000 0.466 444 P HA 0.231 nan 4.420 nan 0.000 0.265 444 P C -0.077 177.204 177.300 -0.032 0.000 1.193 444 P CA 0.509 63.580 63.100 -0.048 0.000 0.765 444 P CB -0.040 31.640 31.700 -0.034 0.000 0.823 445 E N -1.074 119.109 120.200 -0.028 0.000 3.547 445 E HA -0.233 4.176 4.350 0.098 0.000 0.300 445 E C -0.068 176.524 176.600 -0.014 0.000 0.857 445 E CA 0.728 57.118 56.400 -0.018 0.000 1.039 445 E CB -1.193 28.500 29.700 -0.012 0.000 1.524 445 E HN 0.538 nan 8.360 nan 0.000 0.457 446 N N 1.117 119.806 118.700 -0.019 0.000 2.370 446 N HA 0.344 5.143 4.740 0.098 0.000 0.303 446 N C -2.333 173.169 175.510 -0.014 0.000 1.103 446 N CA -1.474 51.571 53.050 -0.008 0.000 0.848 446 N CB 0.958 39.448 38.487 0.004 0.000 1.235 446 N HN -0.125 nan 8.380 nan 0.000 0.496 447 P HA 0.090 nan 4.420 nan 0.000 0.267 447 P C -0.663 176.639 177.300 0.004 0.000 1.200 447 P CA -0.305 62.796 63.100 0.001 0.000 0.772 447 P CB 0.308 32.014 31.700 0.010 0.000 0.855 448 A N 3.709 126.528 122.820 -0.003 0.000 2.546 448 A HA 0.200 4.578 4.320 0.098 0.000 0.243 448 A C 0.398 178.009 177.584 0.046 0.000 1.063 448 A CA -0.046 51.993 52.037 0.004 0.000 0.757 448 A CB -0.446 18.554 19.000 -0.001 0.000 0.991 448 A HN 0.693 nan 8.150 nan 0.000 0.503 449 M N 3.479 123.138 119.600 0.098 0.000 2.180 449 M HA 0.532 5.070 4.480 0.098 0.000 0.350 449 M C 0.259 176.622 176.300 0.105 0.000 1.125 449 M CA -0.431 54.940 55.300 0.119 0.000 1.031 449 M CB 1.116 33.834 32.600 0.197 0.000 1.623 449 M HN 0.823 nan 8.290 nan 0.000 0.451 450 A N 4.648 127.507 122.820 0.064 0.000 2.488 450 A HA 0.531 4.909 4.320 0.098 0.000 0.249 450 A C -0.514 177.099 177.584 0.048 0.000 1.083 450 A CA -0.399 51.668 52.037 0.050 0.000 0.768 450 A CB -0.089 18.929 19.000 0.030 0.000 1.017 450 A HN 0.900 nan 8.150 nan 0.000 0.496 451 V N -0.887 119.056 119.914 0.048 0.000 3.049 451 V HA 0.904 5.082 4.120 0.098 0.000 0.309 451 V C 0.004 176.112 176.094 0.022 0.000 1.148 451 V CA -0.528 61.794 62.300 0.036 0.000 0.990 451 V CB 1.265 33.121 31.823 0.057 0.000 1.039 451 V HN 1.684 nan 8.190 nan 0.000 0.430 452 A N 3.377 126.204 122.820 0.012 0.000 2.310 452 A HA 0.912 5.291 4.320 0.098 0.000 0.299 452 A C -0.578 177.009 177.584 0.006 0.000 1.147 452 A CA -0.538 51.505 52.037 0.009 0.000 0.818 452 A CB 0.404 19.409 19.000 0.009 0.000 1.096 452 A HN 0.966 nan 8.150 nan 0.000 0.495 453 I N 2.047 122.610 120.570 -0.011 0.000 2.439 453 I HA 0.256 4.485 4.170 0.098 0.000 0.285 453 I C -0.161 175.948 176.117 -0.013 0.000 1.021 453 I CA -0.113 61.154 61.300 -0.056 0.000 1.091 453 I CB 1.967 39.811 38.000 -0.261 0.000 1.242 453 I HN 0.565 nan 8.210 nan 0.000 0.439 454 K N 4.557 125.010 120.400 0.089 0.000 2.201 454 K HA 0.530 4.909 4.320 0.098 0.000 0.278 454 K C 0.013 176.805 176.600 0.320 0.000 1.027 454 K CA -0.495 55.930 56.287 0.230 0.000 0.909 454 K CB 1.243 33.932 32.500 0.315 0.000 1.062 454 K HN 0.680 nan 8.250 nan 0.000 0.465 455 T N -1.590 113.074 114.554 0.184 0.000 2.918 455 T HA 0.313 4.721 4.350 0.098 0.000 0.286 455 T C -0.455 174.134 174.700 -0.184 0.000 1.026 455 T CA -0.858 61.299 62.100 0.095 0.000 1.031 455 T CB 1.346 70.211 68.868 -0.005 0.000 1.046 455 T HN 0.580 nan 8.240 nan 0.000 0.479 456 C N 3.894 122.969 119.300 -0.375 0.000 2.258 456 C HA 0.467 4.986 4.460 0.098 0.000 0.321 456 C C 1.624 176.518 174.990 -0.160 0.000 1.168 456 C CA -0.669 57.983 59.018 -0.609 0.000 1.531 456 C CB -0.959 26.198 27.740 -0.971 0.000 2.095 456 C HN 1.121 nan 8.230 nan 0.000 0.449 457 K N 2.732 123.095 120.400 -0.062 0.000 1.970 457 K HA -0.073 4.306 4.320 0.098 0.000 0.225 457 K C 0.508 177.114 176.600 0.010 0.000 1.045 457 K CA 1.532 57.826 56.287 0.011 0.000 1.002 457 K CB 0.036 32.550 32.500 0.023 0.000 0.743 457 K HN 0.638 nan 8.250 nan 0.000 0.445 458 N N 0.579 119.284 118.700 0.008 0.000 2.806 458 N HA 0.141 4.940 4.740 0.098 0.000 0.315 458 N C -1.370 174.145 175.510 0.009 0.000 1.738 458 N CA -0.130 52.925 53.050 0.009 0.000 0.993 458 N CB 0.396 38.891 38.487 0.014 0.000 1.324 458 N HN 0.165 nan 8.380 nan 0.000 0.493 459 C N 1.058 120.354 119.300 -0.006 0.000 2.345 459 C HA 0.205 4.724 4.460 0.098 0.000 0.349 459 C C 1.702 176.694 174.990 0.005 0.000 1.130 459 C CA -0.593 58.428 59.018 0.004 0.000 1.574 459 C CB -1.759 25.961 27.740 -0.033 0.000 2.108 459 C HN 0.454 nan 8.230 nan 0.000 0.516 460 T N -1.413 113.150 114.554 0.015 0.000 3.248 460 T HA 0.303 4.711 4.350 0.098 0.000 0.271 460 T C 0.194 174.902 174.700 0.014 0.000 1.005 460 T CA -0.093 62.013 62.100 0.010 0.000 0.902 460 T CB -0.207 68.667 68.868 0.010 0.000 1.102 460 T HN 0.734 nan 8.240 nan 0.000 0.548 461 S N -0.901 114.812 115.700 0.022 0.000 2.550 461 S HA 0.442 4.971 4.470 0.098 0.000 0.270 461 S C -0.413 174.204 174.600 0.029 0.000 1.145 461 S CA -0.700 57.514 58.200 0.024 0.000 0.852 461 S CB 1.682 64.900 63.200 0.030 0.000 1.119 461 S HN -0.095 nan 8.310 nan 0.000 0.465 462 D N 1.964 122.379 120.400 0.024 0.000 2.144 462 D HA -0.073 4.626 4.640 0.098 0.000 0.199 462 D C 2.234 178.555 176.300 0.035 0.000 0.984 462 D CA 2.065 56.079 54.000 0.024 0.000 0.834 462 D CB -0.470 40.339 40.800 0.016 0.000 0.955 462 D HN 0.690 nan 8.370 nan 0.000 0.465 463 S N 0.079 115.804 115.700 0.042 0.000 2.368 463 S HA -0.123 4.406 4.470 0.098 0.000 0.225 463 S C 2.260 176.913 174.600 0.088 0.000 1.030 463 S CA 1.004 59.237 58.200 0.056 0.000 0.999 463 S CB -0.705 62.527 63.200 0.053 0.000 0.844 463 S HN 0.104 nan 8.310 nan 0.000 0.459 464 V N 2.294 122.269 119.914 0.102 0.000 2.323 464 V HA -0.054 4.125 4.120 0.098 0.000 0.244 464 V C 2.891 179.059 176.094 0.123 0.000 1.041 464 V CA 1.703 64.105 62.300 0.169 0.000 1.025 464 V CB -0.784 31.141 31.823 0.169 0.000 0.656 464 V HN 0.411 nan 8.190 nan 0.000 0.451 465 R N 0.104 120.647 120.500 0.072 0.000 2.105 465 R HA -0.193 4.206 4.340 0.098 0.000 0.239 465 R C 2.436 178.768 176.300 0.054 0.000 1.135 465 R CA 1.634 57.771 56.100 0.061 0.000 0.967 465 R CB -0.384 29.941 30.300 0.041 0.000 0.861 465 R HN 0.588 nan 8.270 nan 0.000 0.442 466 E N 1.689 121.911 120.200 0.036 0.000 2.072 466 E HA -0.189 4.220 4.350 0.098 0.000 0.191 466 E C 1.479 178.075 176.600 -0.007 0.000 0.985 466 E CA 1.388 57.794 56.400 0.010 0.000 0.801 466 E CB 0.077 29.786 29.700 0.015 0.000 0.750 466 E HN 0.231 nan 8.360 nan 0.000 0.452 467 K N -0.366 120.054 120.400 0.034 0.000 2.097 467 K HA -0.136 4.243 4.320 0.098 0.000 0.206 467 K C 2.165 178.669 176.600 -0.159 0.000 1.049 467 K CA 1.367 57.686 56.287 0.054 0.000 0.933 467 K CB -0.362 32.294 32.500 0.259 0.000 0.717 467 K HN 0.105 nan 8.250 nan 0.000 0.442 468 F N 1.798 121.385 119.950 -0.605 0.000 2.075 468 F HA -0.148 4.439 4.527 0.099 0.000 0.297 468 F C 1.749 177.292 175.800 -0.428 0.000 1.113 468 F CA 1.349 58.760 58.000 -0.981 0.000 1.218 468 F CB -0.287 38.192 39.000 -0.869 0.000 0.984 468 F HN -0.121 nan 8.300 nan 0.000 0.472 469 L N 0.119 121.156 121.223 -0.310 0.000 2.201 469 L HA -0.190 4.209 4.340 0.098 0.000 0.212 469 L C 2.387 179.096 176.870 -0.268 0.000 1.105 469 L CA 0.565 55.220 54.840 -0.309 0.000 0.775 469 L CB -0.734 41.249 42.059 -0.126 0.000 0.913 469 L HN 0.196 nan 8.230 nan 0.000 0.440 470 Q N 0.241 119.923 119.800 -0.197 0.000 2.291 470 Q HA -0.197 4.201 4.340 0.098 0.000 0.206 470 Q C 1.841 177.748 176.000 -0.155 0.000 0.976 470 Q CA 1.148 56.868 55.803 -0.139 0.000 0.875 470 Q CB -0.278 28.421 28.738 -0.066 0.000 0.927 470 Q HN 0.614 nan 8.270 nan 0.000 0.450 471 E N 0.825 120.894 120.200 -0.219 0.000 2.153 471 E HA -0.123 4.286 4.350 0.098 0.000 0.194 471 E C 1.910 178.362 176.600 -0.245 0.000 0.988 471 E CA 0.959 57.242 56.400 -0.196 0.000 0.811 471 E CB -0.077 29.486 29.700 -0.227 0.000 0.746 471 E HN 0.361 nan 8.360 nan 0.000 0.466 472 A N 1.083 123.708 122.820 -0.324 0.000 1.898 472 A HA -0.138 4.241 4.320 0.098 0.000 0.216 472 A C 2.152 179.548 177.584 -0.313 0.000 1.181 472 A CA 0.955 52.806 52.037 -0.311 0.000 0.620 472 A CB -0.494 18.319 19.000 -0.312 0.000 0.819 472 A HN 0.095 nan 8.150 nan 0.000 0.442 473 L N -0.205 120.854 121.223 -0.274 0.000 2.131 473 L HA -0.158 4.241 4.340 0.098 0.000 0.210 473 L C 2.721 179.425 176.870 -0.276 0.000 1.092 473 L CA 2.047 56.727 54.840 -0.267 0.000 0.759 473 L CB -0.814 41.132 42.059 -0.189 0.000 0.903 473 L HN 0.351 nan 8.230 nan 0.000 0.435 474 T N -1.023 113.401 114.554 -0.216 0.000 2.674 474 T HA -0.168 4.241 4.350 0.098 0.000 0.265 474 T C 1.888 176.348 174.700 -0.400 0.000 1.039 474 T CA 1.290 63.270 62.100 -0.201 0.000 1.150 474 T CB -0.136 68.741 68.868 0.015 0.000 0.864 474 T HN 0.119 nan 8.240 nan 0.000 0.427 475 M N 0.849 120.245 119.600 -0.341 0.000 2.296 475 M HA 0.088 4.627 4.480 0.098 0.000 0.265 475 M C 2.222 178.298 176.300 -0.375 0.000 1.064 475 M CA 1.026 56.115 55.300 -0.351 0.000 1.109 475 M CB -1.110 31.314 32.600 -0.293 0.000 1.396 475 M HN 0.172 nan 8.290 nan 0.000 0.430 476 R N 0.536 120.781 120.500 -0.423 0.000 2.152 476 R HA -0.162 4.236 4.340 0.098 0.000 0.232 476 R C 1.919 177.972 176.300 -0.412 0.000 1.117 476 R CA 1.279 57.123 56.100 -0.428 0.000 0.981 476 R CB -0.000 29.964 30.300 -0.559 0.000 0.870 476 R HN 0.473 nan 8.270 nan 0.000 0.451 477 Q N -0.823 118.578 119.800 -0.665 0.000 2.291 477 Q HA -0.059 4.340 4.340 0.098 0.000 0.205 477 Q C -0.485 175.129 176.000 -0.645 0.000 0.970 477 Q CA 0.679 56.014 55.803 -0.781 0.000 0.876 477 Q CB 0.182 28.219 28.738 -1.168 0.000 0.935 477 Q HN 0.137 nan 8.270 nan 0.000 0.455 478 F N -0.131 119.760 119.950 -0.098 0.000 2.450 478 F HA 0.351 4.938 4.527 0.101 0.000 0.332 478 F C -0.223 175.582 175.800 0.008 0.000 1.093 478 F CA -1.873 56.149 58.000 0.037 0.000 1.003 478 F CB 1.276 40.257 39.000 -0.031 0.000 1.151 478 F HN -0.266 nan 8.300 nan 0.000 0.474 479 D N 1.413 121.954 120.400 0.236 0.000 2.364 479 D HA 0.165 4.863 4.640 0.098 0.000 0.251 479 D C -1.504 174.678 176.300 -0.197 0.000 1.282 479 D CA -0.072 53.939 54.000 0.019 0.000 0.927 479 D CB 0.188 41.017 40.800 0.048 0.000 1.267 479 D HN 0.580 nan 8.370 nan 0.000 0.531 480 H N 3.039 121.901 119.070 -0.347 0.000 2.954 480 H HA 0.276 4.884 4.556 0.088 0.000 0.361 480 H C -2.149 172.986 175.328 -0.321 0.000 1.122 480 H CA -1.549 54.206 56.048 -0.487 0.000 1.217 480 H CB 2.662 31.949 29.762 -0.792 0.000 1.776 480 H HN 0.068 nan 8.280 nan 0.000 0.533 481 P HA -0.102 nan 4.420 nan 0.000 0.221 481 P C 0.455 177.385 177.300 -0.617 0.000 1.145 481 P CA 1.281 64.006 63.100 -0.625 0.000 0.795 481 P CB 0.325 31.567 31.700 -0.764 0.000 0.775 482 H N -1.288 117.848 119.070 0.111 0.000 2.475 482 H HA 0.402 5.015 4.556 0.095 0.000 0.276 482 H C 0.496 175.873 175.328 0.083 0.000 1.126 482 H CA -0.289 55.829 56.048 0.118 0.000 1.023 482 H CB 0.495 30.325 29.762 0.114 0.000 1.669 482 H HN 0.201 nan 8.280 nan 0.000 0.573 483 I N 1.458 122.094 120.570 0.110 0.000 2.533 483 I HA 0.152 4.381 4.170 0.098 0.000 0.290 483 I C 0.441 176.559 176.117 0.001 0.000 1.056 483 I CA -1.425 59.908 61.300 0.055 0.000 1.057 483 I CB 2.850 40.858 38.000 0.014 0.000 1.240 483 I HN -0.181 nan 8.210 nan 0.000 0.423 484 V N 2.470 122.385 119.914 0.001 0.000 2.763 484 V HA 0.229 4.408 4.120 0.098 0.000 0.306 484 V C 0.075 176.135 176.094 -0.056 0.000 1.059 484 V CA -0.252 62.032 62.300 -0.025 0.000 1.138 484 V CB 0.313 32.129 31.823 -0.011 0.000 0.940 484 V HN 0.731 nan 8.190 nan 0.000 0.489 485 K N 3.032 123.400 120.400 -0.054 0.000 2.130 485 K HA 0.587 4.966 4.320 0.098 0.000 0.268 485 K C -0.571 175.992 176.600 -0.061 0.000 0.983 485 K CA -0.925 55.329 56.287 -0.056 0.000 0.893 485 K CB 1.546 34.017 32.500 -0.048 0.000 1.066 485 K HN 0.791 nan 8.250 nan 0.000 0.450 486 L N 5.122 126.302 121.223 -0.070 0.000 2.360 486 L HA 0.078 4.477 4.340 0.098 0.000 0.276 486 L C 0.443 177.315 176.870 0.004 0.000 1.121 486 L CA 0.419 55.218 54.840 -0.068 0.000 0.845 486 L CB 0.450 42.419 42.059 -0.150 0.000 1.143 486 L HN 0.717 nan 8.230 nan 0.000 0.452 487 I N 3.614 124.172 120.570 -0.019 0.000 2.556 487 I HA 0.379 4.608 4.170 0.098 0.000 0.251 487 I C 1.150 177.273 176.117 0.010 0.000 1.105 487 I CA 1.000 62.267 61.300 -0.055 0.000 1.436 487 I CB -1.336 36.569 38.000 -0.158 0.000 1.139 487 I HN 0.747 nan 8.210 nan 0.000 0.438 488 G N 0.259 109.080 108.800 0.035 0.000 2.341 488 G HA2 0.492 4.511 3.960 0.098 0.000 0.299 488 G HA3 0.492 4.511 3.960 0.098 0.000 0.299 488 G C -1.544 173.392 174.900 0.060 0.000 1.274 488 G CA 0.165 45.330 45.100 0.108 0.000 0.853 488 G HN 0.117 nan 8.290 nan 0.000 0.493 489 V N -2.453 117.506 119.914 0.076 0.000 3.078 489 V HA 0.877 5.055 4.120 0.098 0.000 0.311 489 V C -0.760 175.381 176.094 0.080 0.000 1.138 489 V CA -1.196 61.145 62.300 0.068 0.000 1.007 489 V CB 1.930 33.760 31.823 0.011 0.000 1.045 489 V HN 0.855 nan 8.190 nan 0.000 0.432 490 I N 2.396 123.020 120.570 0.089 0.000 2.411 490 I HA 0.428 4.657 4.170 0.098 0.000 0.284 490 I C 0.892 177.003 176.117 -0.011 0.000 1.012 490 I CA -0.158 61.150 61.300 0.013 0.000 1.119 490 I CB 2.301 40.263 38.000 -0.063 0.000 1.261 490 I HN 0.942 nan 8.210 nan 0.000 0.448 491 T N 0.117 114.659 114.554 -0.021 0.000 3.105 491 T HA 0.304 4.713 4.350 0.098 0.000 0.253 491 T C 0.430 175.107 174.700 -0.038 0.000 1.047 491 T CA -0.222 61.870 62.100 -0.012 0.000 0.944 491 T CB -0.128 68.737 68.868 -0.005 0.000 1.016 491 T HN 0.471 nan 8.240 nan 0.000 0.544 492 E N 1.565 121.718 120.200 -0.079 0.000 2.248 492 E HA 0.336 4.744 4.350 0.098 0.000 0.272 492 E C -0.624 175.892 176.600 -0.140 0.000 1.008 492 E CA -0.790 55.552 56.400 -0.096 0.000 0.856 492 E CB 0.864 30.502 29.700 -0.103 0.000 1.120 492 E HN 0.423 nan 8.360 nan 0.000 0.397 493 N N 3.232 121.865 118.700 -0.112 0.000 2.483 493 N HA 0.084 4.883 4.740 0.098 0.000 0.264 493 N C -2.192 173.213 175.510 -0.175 0.000 1.197 493 N CA -0.887 52.093 53.050 -0.118 0.000 0.927 493 N CB 0.277 38.723 38.487 -0.070 0.000 1.065 493 N HN 0.246 nan 8.380 nan 0.000 0.461 494 P HA 0.127 nan 4.420 nan 0.000 0.285 494 P C -0.614 176.514 177.300 -0.286 0.000 1.259 494 P CA -0.361 62.642 63.100 -0.161 0.000 0.794 494 P CB 0.998 32.688 31.700 -0.018 0.000 0.940 495 V N 4.035 123.897 119.914 -0.087 0.000 2.555 495 V HA 0.108 4.287 4.120 0.098 0.000 0.286 495 V C -0.088 176.208 176.094 0.337 0.000 1.044 495 V CA 0.233 62.556 62.300 0.039 0.000 1.026 495 V CB -0.280 31.622 31.823 0.132 0.000 0.981 495 V HN 0.549 nan 8.190 nan 0.000 0.480 496 W N 4.774 126.182 121.300 0.179 0.000 2.761 496 W HA 0.683 5.401 4.660 0.098 0.000 0.340 496 W C -0.444 176.186 176.519 0.186 0.000 1.072 496 W CA -1.529 55.949 57.345 0.221 0.000 1.215 496 W CB 1.328 30.855 29.460 0.111 0.000 1.420 496 W HN 0.282 nan 8.180 nan 0.000 0.519 497 I N 4.475 125.278 120.570 0.388 0.000 2.433 497 I HA 0.336 4.565 4.170 0.098 0.000 0.292 497 I C -0.502 175.679 176.117 0.106 0.000 1.001 497 I CA -0.985 60.379 61.300 0.107 0.000 1.119 497 I CB 1.466 39.375 38.000 -0.152 0.000 1.289 497 I HN -0.031 nan 8.210 nan 0.000 0.438 498 I N 6.708 127.317 120.570 0.066 0.000 2.389 498 I HA 0.485 4.713 4.170 0.098 0.000 0.288 498 I C -0.185 175.927 176.117 -0.008 0.000 0.999 498 I CA -0.540 60.788 61.300 0.048 0.000 1.129 498 I CB 1.414 39.450 38.000 0.060 0.000 1.288 498 I HN 0.450 nan 8.210 nan 0.000 0.444 499 M N 4.247 123.840 119.600 -0.011 0.000 2.716 499 M HA 0.379 4.918 4.480 0.098 0.000 0.307 499 M C 0.023 176.310 176.300 -0.023 0.000 1.223 499 M CA -0.798 54.485 55.300 -0.029 0.000 0.871 499 M CB 1.962 34.546 32.600 -0.028 0.000 1.739 499 M HN 0.544 nan 8.290 nan 0.000 0.475 500 E N 0.819 121.001 120.200 -0.030 0.000 2.392 500 E HA 0.335 4.744 4.350 0.098 0.000 0.264 500 E C -1.040 175.552 176.600 -0.013 0.000 1.024 500 E CA -0.532 55.854 56.400 -0.022 0.000 0.903 500 E CB 0.661 30.342 29.700 -0.031 0.000 0.963 500 E HN 0.401 nan 8.360 nan 0.000 0.432 501 L N 3.382 124.602 121.223 -0.005 0.000 2.326 501 L HA 0.218 4.616 4.340 0.098 0.000 0.278 501 L C -1.074 175.788 176.870 -0.013 0.000 1.092 501 L CA -0.415 54.423 54.840 -0.004 0.000 0.810 501 L CB 1.049 43.111 42.059 0.005 0.000 1.153 501 L HN 0.798 nan 8.230 nan 0.000 0.439 502 C N 3.585 122.873 119.300 -0.020 0.000 2.203 502 C HA 0.208 4.727 4.460 0.098 0.000 0.325 502 C C 1.883 176.849 174.990 -0.039 0.000 1.156 502 C CA -0.421 58.574 59.018 -0.037 0.000 1.597 502 C CB -0.178 27.534 27.740 -0.047 0.000 2.148 502 C HN 0.981 nan 8.230 nan 0.000 0.472 503 T N 1.976 116.509 114.554 -0.035 0.000 2.962 503 T HA -0.019 4.389 4.350 0.098 0.000 0.270 503 T C 1.338 176.024 174.700 -0.023 0.000 1.088 503 T CA 1.425 63.513 62.100 -0.019 0.000 1.127 503 T CB -0.107 68.757 68.868 -0.007 0.000 0.883 503 T HN 0.695 nan 8.240 nan 0.000 0.493 504 L N 0.153 121.335 121.223 -0.069 0.000 2.592 504 L HA 0.332 4.731 4.340 0.098 0.000 0.227 504 L C 1.615 178.451 176.870 -0.056 0.000 1.127 504 L CA 0.049 54.843 54.840 -0.076 0.000 0.884 504 L CB -0.594 41.318 42.059 -0.246 0.000 1.065 504 L HN 0.492 nan 8.230 nan 0.000 0.457 505 G N 0.917 109.686 108.800 -0.052 0.000 2.498 505 G HA2 -0.241 3.777 3.960 0.098 0.000 0.245 505 G HA3 -0.241 3.777 3.960 0.098 0.000 0.245 505 G C -0.315 174.567 174.900 -0.030 0.000 1.204 505 G CA -0.491 44.598 45.100 -0.018 0.000 0.933 505 G HN 0.308 nan 8.290 nan 0.000 0.574 506 E N 0.358 120.565 120.200 0.013 0.000 2.283 506 E HA 0.416 4.825 4.350 0.098 0.000 0.278 506 E C 1.333 177.956 176.600 0.039 0.000 1.027 506 E CA -0.496 55.915 56.400 0.018 0.000 0.843 506 E CB 1.839 31.562 29.700 0.037 0.000 1.062 506 E HN 0.489 nan 8.360 nan 0.000 0.401 507 L N 4.567 125.793 121.223 0.005 0.000 2.042 507 L HA -0.221 4.178 4.340 0.098 0.000 0.210 507 L C 2.087 179.022 176.870 0.109 0.000 1.076 507 L CA 1.910 56.760 54.840 0.016 0.000 0.749 507 L CB -0.208 41.825 42.059 -0.043 0.000 0.893 507 L HN 0.503 nan 8.230 nan 0.000 0.432 508 R N -1.231 119.327 120.500 0.097 0.000 2.083 508 R HA -0.177 4.222 4.340 0.098 0.000 0.237 508 R C 2.520 178.892 176.300 0.120 0.000 1.137 508 R CA 1.615 57.782 56.100 0.112 0.000 0.951 508 R CB -0.850 29.518 30.300 0.113 0.000 0.851 508 R HN 0.458 nan 8.270 nan 0.000 0.434 509 S N 0.314 116.085 115.700 0.118 0.000 2.356 509 S HA -0.182 4.347 4.470 0.098 0.000 0.223 509 S C 1.715 176.399 174.600 0.139 0.000 1.032 509 S CA 1.146 59.414 58.200 0.113 0.000 1.005 509 S CB -0.306 62.957 63.200 0.104 0.000 0.867 509 S HN 0.322 nan 8.310 nan 0.000 0.449 510 F N 2.084 122.048 119.950 0.024 0.000 2.091 510 F HA -0.088 4.498 4.527 0.098 0.000 0.299 510 F C 1.857 177.693 175.800 0.061 0.000 1.103 510 F CA 1.693 59.709 58.000 0.027 0.000 1.228 510 F CB -0.405 38.588 39.000 -0.013 0.000 0.984 510 F HN 0.206 nan 8.300 nan 0.000 0.477 511 L N -0.453 120.864 121.223 0.157 0.000 2.093 511 L HA -0.234 4.164 4.340 0.098 0.000 0.208 511 L C 2.453 179.376 176.870 0.088 0.000 1.085 511 L CA 1.420 56.342 54.840 0.138 0.000 0.755 511 L CB -0.878 41.286 42.059 0.175 0.000 0.904 511 L HN 0.213 nan 8.230 nan 0.000 0.435 512 Q N -0.625 119.211 119.800 0.060 0.000 2.079 512 Q HA -0.155 4.244 4.340 0.098 0.000 0.200 512 Q C 2.370 178.360 176.000 -0.016 0.000 0.974 512 Q CA 1.361 57.180 55.803 0.027 0.000 0.840 512 Q CB -0.106 28.659 28.738 0.045 0.000 0.898 512 Q HN 0.322 nan 8.270 nan 0.000 0.430 513 V N 0.548 120.438 119.914 -0.040 0.000 2.453 513 V HA -0.133 4.046 4.120 0.098 0.000 0.247 513 V C 1.626 177.652 176.094 -0.112 0.000 1.048 513 V CA 1.338 63.603 62.300 -0.060 0.000 1.049 513 V CB -0.154 31.640 31.823 -0.050 0.000 0.672 513 V HN 0.228 nan 8.190 nan 0.000 0.457 514 R N 0.098 120.458 120.500 -0.233 0.000 2.426 514 R HA 0.134 4.533 4.340 0.098 0.000 0.263 514 R C 1.804 178.019 176.300 -0.143 0.000 0.961 514 R CA -0.083 55.863 56.100 -0.256 0.000 1.086 514 R CB -0.324 29.622 30.300 -0.589 0.000 1.186 514 R HN 0.511 nan 8.270 nan 0.000 0.537 515 K N 0.324 120.638 120.400 -0.144 0.000 2.074 515 K HA -0.120 4.259 4.320 0.098 0.000 0.209 515 K C 0.611 176.979 176.600 -0.386 0.000 1.048 515 K CA 1.487 57.559 56.287 -0.358 0.000 0.926 515 K CB -0.034 32.138 32.500 -0.547 0.000 0.713 515 K HN 0.045 nan 8.250 nan 0.000 0.444 516 F N 0.455 120.309 119.950 -0.160 0.000 2.769 516 F HA 0.075 4.662 4.527 0.100 0.000 0.304 516 F C 1.366 177.122 175.800 -0.073 0.000 1.158 516 F CA 0.176 58.108 58.000 -0.113 0.000 1.398 516 F CB 0.682 39.626 39.000 -0.094 0.000 1.094 516 F HN -0.012 nan 8.300 nan 0.000 0.553 517 S N -0.747 114.981 115.700 0.047 0.000 2.632 517 S HA 0.348 4.876 4.470 0.098 0.000 0.237 517 S C 0.244 174.858 174.600 0.024 0.000 1.037 517 S CA -0.176 58.044 58.200 0.033 0.000 1.009 517 S CB 0.563 63.769 63.200 0.010 0.000 0.974 517 S HN -0.002 nan 8.310 nan 0.000 0.544 518 L N 3.176 124.409 121.223 0.017 0.000 2.334 518 L HA 0.549 4.948 4.340 0.098 0.000 0.276 518 L C -0.679 176.216 176.870 0.043 0.000 1.014 518 L CA -0.908 53.967 54.840 0.058 0.000 0.815 518 L CB 1.416 43.553 42.059 0.131 0.000 1.268 518 L HN 0.141 nan 8.230 nan 0.000 0.428 519 D N 1.728 122.140 120.400 0.019 0.000 2.385 519 D HA 0.151 4.850 4.640 0.098 0.000 0.254 519 D C 0.728 177.011 176.300 -0.028 0.000 1.053 519 D CA -0.784 53.214 54.000 -0.003 0.000 0.992 519 D CB 1.371 42.162 40.800 -0.014 0.000 1.145 519 D HN 0.269 nan 8.370 nan 0.000 0.523 520 L N 1.202 122.404 121.223 -0.035 0.000 2.043 520 L HA -0.121 4.278 4.340 0.098 0.000 0.212 520 L C 2.225 179.040 176.870 -0.091 0.000 1.075 520 L CA 2.574 57.377 54.840 -0.061 0.000 0.752 520 L CB -1.190 40.839 42.059 -0.050 0.000 0.891 520 L HN 0.634 nan 8.230 nan 0.000 0.432 521 A N -1.761 121.009 122.820 -0.083 0.000 1.908 521 A HA -0.222 4.156 4.320 0.098 0.000 0.218 521 A C 2.418 179.902 177.584 -0.166 0.000 1.181 521 A CA 2.085 54.062 52.037 -0.100 0.000 0.627 521 A CB -0.955 18.000 19.000 -0.075 0.000 0.818 521 A HN 0.534 nan 8.150 nan 0.000 0.445 522 S N -0.176 115.403 115.700 -0.202 0.000 2.368 522 S HA -0.098 4.431 4.470 0.098 0.000 0.225 522 S C 1.823 175.983 174.600 -0.734 0.000 1.030 522 S CA 1.493 59.443 58.200 -0.416 0.000 0.999 522 S CB -0.466 62.575 63.200 -0.266 0.000 0.844 522 S HN 0.530 nan 8.310 nan 0.000 0.459 523 L N 0.915 121.908 121.223 -0.383 0.000 2.046 523 L HA -0.093 4.305 4.340 0.098 0.000 0.208 523 L C 2.175 178.954 176.870 -0.152 0.000 1.077 523 L CA 1.144 55.849 54.840 -0.226 0.000 0.747 523 L CB -0.656 41.313 42.059 -0.149 0.000 0.896 523 L HN 0.308 nan 8.230 nan 0.000 0.432 524 I N -0.482 120.004 120.570 -0.140 0.000 2.252 524 I HA -0.281 3.947 4.170 0.098 0.000 0.245 524 I C 2.529 178.635 176.117 -0.019 0.000 1.102 524 I CA 0.869 62.135 61.300 -0.057 0.000 1.385 524 I CB -0.225 37.743 38.000 -0.054 0.000 1.064 524 I HN 0.210 nan 8.210 nan 0.000 0.414 525 L N 0.518 121.669 121.223 -0.119 0.000 2.042 525 L HA -0.258 4.140 4.340 0.098 0.000 0.210 525 L C 2.484 179.391 176.870 0.063 0.000 1.076 525 L CA 2.051 56.862 54.840 -0.048 0.000 0.749 525 L CB -0.772 41.203 42.059 -0.139 0.000 0.893 525 L HN 0.123 nan 8.230 nan 0.000 0.432 526 Y N 0.028 120.366 120.300 0.064 0.000 2.165 526 Y HA -0.195 4.413 4.550 0.095 0.000 0.286 526 Y C 2.639 178.583 175.900 0.073 0.000 1.155 526 Y CA 0.882 59.009 58.100 0.046 0.000 1.164 526 Y CB -1.727 36.761 38.460 0.047 0.000 0.978 526 Y HN 0.315 nan 8.280 nan 0.000 0.513 527 A N -0.541 122.426 122.820 0.246 0.000 1.877 527 A HA -0.254 4.125 4.320 0.098 0.000 0.216 527 A C 2.175 179.953 177.584 0.324 0.000 1.186 527 A CA 1.661 53.864 52.037 0.277 0.000 0.620 527 A CB -1.464 17.627 19.000 0.152 0.000 0.822 527 A HN 0.534 nan 8.150 nan 0.000 0.443 528 Y N 0.699 121.072 120.300 0.123 0.000 2.097 528 Y HA -0.295 4.286 4.550 0.052 0.000 0.282 528 Y C 2.524 178.426 175.900 0.004 0.000 1.152 528 Y CA 2.424 60.569 58.100 0.074 0.000 1.136 528 Y CB -0.598 37.878 38.460 0.026 0.000 0.975 528 Y HN 0.453 nan 8.280 nan 0.000 0.498 529 Q N -0.030 119.662 119.800 -0.180 0.000 2.061 529 Q HA -0.213 4.186 4.340 0.098 0.000 0.204 529 Q C 2.381 178.134 176.000 -0.411 0.000 0.984 529 Q CA 2.121 57.611 55.803 -0.523 0.000 0.846 529 Q CB -0.349 27.999 28.738 -0.649 0.000 0.902 529 Q HN 0.535 nan 8.270 nan 0.000 0.421 530 L N 0.641 121.756 121.223 -0.180 0.000 2.046 530 L HA -0.202 4.196 4.340 0.098 0.000 0.208 530 L C 2.730 179.361 176.870 -0.398 0.000 1.077 530 L CA 1.372 56.120 54.840 -0.152 0.000 0.747 530 L CB -0.700 41.418 42.059 0.098 0.000 0.896 530 L HN 0.319 nan 8.230 nan 0.000 0.432 531 S N -0.870 114.592 115.700 -0.397 0.000 2.400 531 S HA -0.207 4.322 4.470 0.098 0.000 0.232 531 S C 2.039 176.376 174.600 -0.438 0.000 1.025 531 S CA 1.611 59.488 58.200 -0.539 0.000 0.993 531 S CB -0.848 62.249 63.200 -0.172 0.000 0.808 531 S HN 0.609 nan 8.310 nan 0.000 0.478 532 T N -0.483 113.821 114.554 -0.417 0.000 2.857 532 T HA 0.266 4.674 4.350 0.098 0.000 0.266 532 T C 2.010 176.514 174.700 -0.327 0.000 1.048 532 T CA 0.948 62.886 62.100 -0.269 0.000 1.139 532 T CB -0.828 67.934 68.868 -0.176 0.000 0.874 532 T HN 0.550 nan 8.240 nan 0.000 0.455 533 A N 1.651 124.220 122.820 -0.417 0.000 1.902 533 A HA 0.206 4.585 4.320 0.098 0.000 0.217 533 A C 2.388 179.666 177.584 -0.510 0.000 1.181 533 A CA 1.313 52.974 52.037 -0.626 0.000 0.623 533 A CB -0.820 17.997 19.000 -0.304 0.000 0.818 533 A HN 0.547 nan 8.150 nan 0.000 0.443 534 L N -0.957 119.883 121.223 -0.640 0.000 2.179 534 L HA -0.048 4.351 4.340 0.098 0.000 0.208 534 L C 3.003 179.445 176.870 -0.713 0.000 1.096 534 L CA 0.773 55.065 54.840 -0.913 0.000 0.779 534 L CB -0.491 40.503 42.059 -1.774 0.000 0.922 534 L HN 0.384 nan 8.230 nan 0.000 0.443 535 A N -0.263 122.296 122.820 -0.434 0.000 1.908 535 A HA -0.297 4.082 4.320 0.098 0.000 0.218 535 A C 2.232 179.783 177.584 -0.055 0.000 1.181 535 A CA 1.717 53.694 52.037 -0.099 0.000 0.627 535 A CB -0.904 18.089 19.000 -0.013 0.000 0.818 535 A HN 0.489 nan 8.150 nan 0.000 0.445 536 Y N 0.638 120.797 120.300 -0.234 0.000 2.128 536 Y HA -0.201 4.400 4.550 0.084 0.000 0.284 536 Y C 1.953 177.779 175.900 -0.124 0.000 1.154 536 Y CA 1.994 59.989 58.100 -0.174 0.000 1.149 536 Y CB -0.350 37.909 38.460 -0.335 0.000 0.976 536 Y HN 0.218 nan 8.280 nan 0.000 0.505 537 L N 0.266 121.355 121.223 -0.223 0.000 2.046 537 L HA -0.221 4.178 4.340 0.098 0.000 0.208 537 L C 2.591 179.426 176.870 -0.058 0.000 1.077 537 L CA 1.969 56.689 54.840 -0.200 0.000 0.747 537 L CB -0.728 41.251 42.059 -0.134 0.000 0.896 537 L HN 0.354 nan 8.230 nan 0.000 0.432 538 E N 0.461 120.639 120.200 -0.038 0.000 2.110 538 E HA -0.253 4.156 4.350 0.098 0.000 0.193 538 E C 2.243 178.863 176.600 0.033 0.000 0.988 538 E CA 1.616 58.057 56.400 0.068 0.000 0.804 538 E CB 0.042 29.847 29.700 0.175 0.000 0.745 538 E HN 0.494 nan 8.360 nan 0.000 0.458 539 S N -0.048 115.639 115.700 -0.023 0.000 2.447 539 S HA -0.054 4.474 4.470 0.098 0.000 0.233 539 S C 1.591 176.166 174.600 -0.043 0.000 1.006 539 S CA 0.591 58.775 58.200 -0.027 0.000 0.957 539 S CB -0.000 63.178 63.200 -0.036 0.000 0.773 539 S HN 0.122 nan 8.310 nan 0.000 0.507 540 K N 0.856 121.212 120.400 -0.073 0.000 2.404 540 K HA 0.234 4.613 4.320 0.098 0.000 0.194 540 K C 0.145 176.798 176.600 0.089 0.000 1.023 540 K CA -0.048 56.231 56.287 -0.013 0.000 1.094 540 K CB -0.123 32.363 32.500 -0.023 0.000 0.841 540 K HN 0.427 nan 8.250 nan 0.000 0.523 541 R N 0.264 120.816 120.500 0.086 0.000 3.422 541 R HA -0.188 4.211 4.340 0.098 0.000 0.267 541 R C -0.677 175.718 176.300 0.158 0.000 1.074 541 R CA 0.308 56.468 56.100 0.101 0.000 0.718 541 R CB -2.321 28.020 30.300 0.069 0.000 1.157 541 R HN 0.135 nan 8.270 nan 0.000 0.440 542 F N 0.266 120.242 119.950 0.042 0.000 2.411 542 F HA 0.419 5.002 4.527 0.094 0.000 0.352 542 F C 0.189 176.013 175.800 0.040 0.000 1.123 542 F CA -0.904 57.141 58.000 0.075 0.000 1.044 542 F CB 1.176 40.270 39.000 0.157 0.000 1.135 542 F HN -0.195 nan 8.300 nan 0.000 0.461 543 V N 7.116 126.804 119.914 -0.378 0.000 2.383 543 V HA 0.062 4.241 4.120 0.098 0.000 0.275 543 V C 1.172 177.077 176.094 -0.316 0.000 1.036 543 V CA -0.289 61.902 62.300 -0.182 0.000 0.889 543 V CB 0.866 32.627 31.823 -0.103 0.000 0.985 543 V HN 0.876 nan 8.190 nan 0.000 0.459 544 H N 5.534 124.527 119.070 -0.128 0.000 2.299 544 H HA -0.042 4.573 4.556 0.099 0.000 0.302 544 H C 1.593 176.805 175.328 -0.194 0.000 1.078 544 H CA 2.213 58.150 56.048 -0.185 0.000 1.323 544 H CB 0.361 29.976 29.762 -0.244 0.000 1.381 544 H HN 0.723 nan 8.280 nan 0.000 0.498 545 R N -1.096 119.460 120.500 0.093 0.000 3.749 545 R HA -0.126 4.273 4.340 0.098 0.000 0.476 545 R C -0.524 175.842 176.300 0.109 0.000 0.814 545 R CA 1.361 57.482 56.100 0.036 0.000 1.494 545 R CB -1.353 28.771 30.300 -0.293 0.000 2.164 545 R HN 0.402 nan 8.270 nan 0.000 0.473 546 D N 0.617 121.184 120.400 0.279 0.000 2.945 546 D HA 0.256 4.955 4.640 0.098 0.000 0.366 546 D C -0.328 176.070 176.300 0.163 0.000 1.352 546 D CA -0.108 53.999 54.000 0.178 0.000 0.810 546 D CB 0.294 41.125 40.800 0.052 0.000 1.170 546 D HN 0.153 nan 8.370 nan 0.000 0.461 547 I N 1.667 122.299 120.570 0.105 0.000 2.337 547 I HA 0.429 4.658 4.170 0.098 0.000 0.291 547 I C 0.255 176.425 176.117 0.090 0.000 1.046 547 I CA 0.060 61.355 61.300 -0.008 0.000 1.324 547 I CB 1.086 39.130 38.000 0.073 0.000 1.409 547 I HN 0.019 nan 8.210 nan 0.000 0.494 548 A N 4.529 127.361 122.820 0.019 0.000 2.594 548 A HA 0.690 5.068 4.320 0.098 0.000 0.296 548 A C 0.456 178.088 177.584 0.080 0.000 1.061 548 A CA -0.086 51.956 52.037 0.008 0.000 0.689 548 A CB 0.846 19.517 19.000 -0.549 0.000 1.280 548 A HN 0.738 nan 8.150 nan 0.000 0.406 549 A N 1.304 124.246 122.820 0.204 0.000 1.958 549 A HA -0.219 4.160 4.320 0.098 0.000 0.221 549 A C 1.952 179.587 177.584 0.084 0.000 1.178 549 A CA 2.239 54.367 52.037 0.152 0.000 0.642 549 A CB -0.646 18.474 19.000 0.200 0.000 0.816 549 A HN 1.166 nan 8.150 nan 0.000 0.453 550 R N -0.947 119.585 120.500 0.053 0.000 2.241 550 R HA -0.026 4.373 4.340 0.098 0.000 0.224 550 R C 0.497 176.799 176.300 0.004 0.000 1.101 550 R CA 1.490 57.602 56.100 0.020 0.000 0.995 550 R CB -0.438 29.845 30.300 -0.028 0.000 0.870 550 R HN 0.364 nan 8.270 nan 0.000 0.463 551 N N 0.629 119.328 118.700 -0.002 0.000 2.230 551 N HA 0.114 4.912 4.740 0.098 0.000 0.202 551 N C -0.826 174.704 175.510 0.033 0.000 1.119 551 N CA 0.081 53.144 53.050 0.022 0.000 0.851 551 N CB 1.100 39.606 38.487 0.032 0.000 0.990 551 N HN -0.024 nan 8.380 nan 0.000 0.497 552 V N 1.974 121.901 119.914 0.021 0.000 2.427 552 V HA 0.408 4.587 4.120 0.098 0.000 0.286 552 V C 0.260 176.343 176.094 -0.018 0.000 1.034 552 V CA -0.692 61.612 62.300 0.006 0.000 0.893 552 V CB 1.922 33.748 31.823 0.004 0.000 0.982 552 V HN -0.014 nan 8.190 nan 0.000 0.452 553 L N 4.384 125.589 121.223 -0.030 0.000 2.334 553 L HA 0.666 5.065 4.340 0.098 0.000 0.272 553 L C -0.612 176.177 176.870 -0.135 0.000 1.020 553 L CA -1.021 53.782 54.840 -0.062 0.000 0.812 553 L CB 2.015 44.057 42.059 -0.029 0.000 1.264 553 L HN 0.306 nan 8.230 nan 0.000 0.439 554 V N 0.794 120.585 119.914 -0.205 0.000 2.328 554 V HA 0.129 4.308 4.120 0.098 0.000 0.278 554 V C 0.742 176.693 176.094 -0.240 0.000 1.021 554 V CA -0.001 62.091 62.300 -0.346 0.000 0.838 554 V CB 1.163 32.565 31.823 -0.701 0.000 0.999 554 V HN 0.950 nan 8.190 nan 0.000 0.447 555 S N 3.474 119.077 115.700 -0.162 0.000 2.406 555 S HA 0.427 4.955 4.470 0.098 0.000 0.224 555 S C 0.676 175.225 174.600 -0.086 0.000 1.030 555 S CA 0.882 59.028 58.200 -0.090 0.000 0.958 555 S CB 0.222 63.399 63.200 -0.038 0.000 0.811 555 S HN 1.048 nan 8.310 nan 0.000 0.489 556 A N -0.431 122.331 122.820 -0.096 0.000 2.581 556 A HA 0.530 4.908 4.320 0.098 0.000 0.290 556 A C 0.881 178.433 177.584 -0.053 0.000 1.119 556 A CA 0.200 52.207 52.037 -0.050 0.000 0.670 556 A CB -0.070 18.940 19.000 0.017 0.000 1.280 556 A HN 0.282 nan 8.150 nan 0.000 0.425 557 T N -1.811 112.778 114.554 0.060 0.000 2.929 557 T HA -0.117 4.292 4.350 0.098 0.000 0.271 557 T C 0.505 175.389 174.700 0.306 0.000 1.085 557 T CA 1.995 64.228 62.100 0.222 0.000 1.125 557 T CB -0.463 68.585 68.868 0.300 0.000 0.874 557 T HN 0.749 nan 8.240 nan 0.000 0.494 558 D N -0.477 120.050 120.400 0.211 0.000 2.559 558 D HA 0.270 4.968 4.640 0.098 0.000 0.234 558 D C -0.411 176.032 176.300 0.238 0.000 1.226 558 D CA -0.800 53.338 54.000 0.229 0.000 0.830 558 D CB -0.676 40.204 40.800 0.133 0.000 1.028 558 D HN 0.371 nan 8.370 nan 0.000 0.492 559 C N 1.186 120.613 119.300 0.212 0.000 2.705 559 C HA 0.621 5.140 4.460 0.098 0.000 0.369 559 C C -0.785 174.245 174.990 0.067 0.000 1.069 559 C CA -0.514 58.614 59.018 0.183 0.000 1.260 559 C CB 0.283 28.107 27.740 0.140 0.000 1.764 559 C HN 0.262 nan 8.230 nan 0.000 0.469 560 V N 3.611 123.580 119.914 0.093 0.000 2.919 560 V HA 0.806 4.985 4.120 0.098 0.000 0.316 560 V C -0.863 175.299 176.094 0.112 0.000 1.077 560 V CA -0.615 61.672 62.300 -0.021 0.000 0.977 560 V CB 1.911 33.653 31.823 -0.135 0.000 1.039 560 V HN 0.859 nan 8.190 nan 0.000 0.441 561 K N 2.599 123.031 120.400 0.054 0.000 2.523 561 K HA 0.559 4.937 4.320 0.098 0.000 0.257 561 K C -1.395 175.240 176.600 0.058 0.000 0.932 561 K CA -0.849 55.494 56.287 0.093 0.000 0.812 561 K CB 2.747 35.286 32.500 0.066 0.000 1.326 561 K HN 0.662 nan 8.250 nan 0.000 0.433 562 L N 2.261 123.529 121.223 0.075 0.000 2.540 562 L HA 0.048 4.447 4.340 0.098 0.000 0.276 562 L C 1.195 178.162 176.870 0.161 0.000 1.212 562 L CA 0.132 55.035 54.840 0.106 0.000 0.893 562 L CB 0.076 42.225 42.059 0.151 0.000 1.138 562 L HN 0.828 nan 8.230 nan 0.000 0.491 563 G N 2.077 110.974 108.800 0.161 0.000 2.553 563 G HA2 0.035 4.054 3.960 0.098 0.000 0.278 563 G HA3 0.035 4.054 3.960 0.098 0.000 0.278 563 G C -0.559 174.487 174.900 0.243 0.000 1.349 563 G CA -0.516 44.673 45.100 0.150 0.000 1.037 563 G HN 0.720 nan 8.290 nan 0.000 0.508 564 D N -1.328 119.170 120.400 0.163 0.000 2.455 564 D HA 0.074 4.772 4.640 0.098 0.000 0.241 564 D C 0.982 177.481 176.300 0.331 0.000 1.138 564 D CA -0.248 53.844 54.000 0.153 0.000 0.877 564 D CB 0.250 41.092 40.800 0.071 0.000 1.187 564 D HN 0.037 nan 8.370 nan 0.000 0.451 565 F N 2.437 122.406 119.950 0.031 0.000 2.186 565 F HA 0.102 4.686 4.527 0.094 0.000 0.299 565 F C 2.458 178.256 175.800 -0.004 0.000 1.090 565 F CA 0.960 58.955 58.000 -0.009 0.000 1.307 565 F CB -1.290 37.710 39.000 -0.001 0.000 1.019 565 F HN 0.577 nan 8.300 nan 0.000 0.489 566 G N 0.423 109.348 108.800 0.209 0.000 2.446 566 G HA2 -0.215 3.803 3.960 0.098 0.000 0.217 566 G HA3 -0.215 3.803 3.960 0.098 0.000 0.217 566 G C 1.810 176.796 174.900 0.143 0.000 1.168 566 G CA 0.681 45.874 45.100 0.156 0.000 0.771 566 G HN 0.345 nan 8.290 nan 0.000 0.551 567 L N 0.938 122.243 121.223 0.137 0.000 2.291 567 L HA 0.001 4.399 4.340 0.098 0.000 0.214 567 L C 2.899 179.818 176.870 0.082 0.000 1.120 567 L CA 0.617 55.523 54.840 0.110 0.000 0.799 567 L CB -0.093 42.027 42.059 0.102 0.000 0.925 567 L HN 0.151 nan 8.230 nan 0.000 0.446 568 S N -0.765 114.992 115.700 0.096 0.000 2.453 568 S HA 0.031 4.560 4.470 0.098 0.000 0.231 568 S C 1.027 175.631 174.600 0.007 0.000 1.005 568 S CA 0.524 58.764 58.200 0.066 0.000 0.949 568 S CB -0.072 63.197 63.200 0.115 0.000 0.774 568 S HN 0.317 nan 8.310 nan 0.000 0.510 585 P HA 0.196 nan 4.420 nan 0.000 0.225 585 P C 1.178 178.701 177.300 0.371 0.000 1.813 585 P CA -0.401 62.830 63.100 0.219 0.000 1.013 585 P CB 0.109 31.858 31.700 0.083 0.000 1.961 586 I N 1.103 121.824 120.570 0.251 0.000 2.113 586 I HA -0.302 3.927 4.170 0.098 0.000 0.242 586 I C 1.867 178.085 176.117 0.168 0.000 1.057 586 I CA 1.803 63.193 61.300 0.149 0.000 1.314 586 I CB -1.071 36.960 38.000 0.052 0.000 1.022 586 I HN 0.259 nan 8.210 nan 0.000 0.408 587 K N -0.845 119.700 120.400 0.242 0.000 2.360 587 K HA -0.154 4.224 4.320 0.098 0.000 0.201 587 K C 1.890 178.494 176.600 0.007 0.000 1.046 587 K CA 1.016 57.313 56.287 0.017 0.000 0.945 587 K CB -0.052 32.313 32.500 -0.225 0.000 0.750 587 K HN 0.484 nan 8.250 nan 0.000 0.464 588 W N 0.108 121.537 121.300 0.215 0.000 3.107 588 W HA 0.238 4.955 4.660 0.095 0.000 0.293 588 W C 0.368 177.092 176.519 0.342 0.000 1.239 588 W CA -0.449 57.069 57.345 0.288 0.000 1.653 588 W CB 0.203 29.807 29.460 0.240 0.000 1.068 588 W HN 0.007 nan 8.180 nan 0.000 0.615 589 M N 0.569 120.380 119.600 0.352 0.000 2.249 589 M HA 0.372 4.910 4.480 0.098 0.000 0.351 589 M C 0.625 176.656 176.300 -0.448 0.000 1.180 589 M CA -0.221 55.127 55.300 0.080 0.000 1.127 589 M CB 1.215 33.840 32.600 0.042 0.000 1.546 589 M HN -0.265 nan 8.290 nan 0.000 0.461 590 A N 4.544 126.933 122.820 -0.718 0.000 2.425 590 A HA 0.284 4.663 4.320 0.098 0.000 0.242 590 A C -1.600 175.377 177.584 -1.011 0.000 1.077 590 A CA -1.202 49.992 52.037 -1.404 0.000 0.781 590 A CB -0.484 18.087 19.000 -0.716 0.000 1.020 590 A HN 0.669 nan 8.150 nan 0.000 0.494 591 P HA -0.235 nan 4.420 nan 0.000 0.215 591 P C 0.784 177.732 177.300 -0.587 0.000 1.153 591 P CA 1.939 64.590 63.100 -0.748 0.000 0.853 591 P CB -0.052 31.125 31.700 -0.871 0.000 0.788 592 E N 0.015 119.892 120.200 -0.538 0.000 2.153 592 E HA -0.117 4.292 4.350 0.098 0.000 0.194 592 E C 1.990 178.376 176.600 -0.358 0.000 0.988 592 E CA 1.331 57.552 56.400 -0.299 0.000 0.811 592 E CB -1.009 28.576 29.700 -0.192 0.000 0.746 592 E HN 0.182 nan 8.360 nan 0.000 0.466 593 S N 0.748 116.138 115.700 -0.517 0.000 2.371 593 S HA 0.000 4.529 4.470 0.098 0.000 0.224 593 S C 2.020 176.329 174.600 -0.485 0.000 1.029 593 S CA 0.802 58.569 58.200 -0.721 0.000 0.978 593 S CB -0.207 62.491 63.200 -0.838 0.000 0.833 593 S HN 0.207 nan 8.310 nan 0.000 0.466 594 I N 2.202 122.536 120.570 -0.393 0.000 2.142 594 I HA -0.213 4.016 4.170 0.098 0.000 0.240 594 I C 1.949 177.868 176.117 -0.329 0.000 1.078 594 I CA 1.346 62.471 61.300 -0.291 0.000 1.343 594 I CB -0.549 37.284 38.000 -0.279 0.000 1.046 594 I HN 0.306 nan 8.210 nan 0.000 0.405 595 N N -0.173 118.230 118.700 -0.495 0.000 2.300 595 N HA -0.060 4.739 4.740 0.098 0.000 0.179 595 N C 0.771 175.810 175.510 -0.784 0.000 1.016 595 N CA 1.030 53.621 53.050 -0.765 0.000 0.876 595 N CB 0.184 37.920 38.487 -1.251 0.000 0.979 595 N HN 0.191 nan 8.380 nan 0.000 0.432 596 F N -0.628 119.228 119.950 -0.157 0.000 2.856 596 F HA 0.406 4.991 4.527 0.097 0.000 0.338 596 F C 0.132 175.847 175.800 -0.141 0.000 1.100 596 F CA -0.613 57.310 58.000 -0.127 0.000 1.150 596 F CB 0.248 39.176 39.000 -0.120 0.000 1.101 596 F HN -0.325 nan 8.300 nan 0.000 0.548 597 R N 0.914 121.361 120.500 -0.089 0.000 3.627 597 R HA -0.196 4.202 4.340 0.098 0.000 0.281 597 R C -0.353 175.834 176.300 -0.188 0.000 1.140 597 R CA 0.392 56.417 56.100 -0.124 0.000 0.761 597 R CB -1.420 28.930 30.300 0.082 0.000 1.181 597 R HN 0.225 nan 8.270 nan 0.000 0.472 598 R N 0.370 120.684 120.500 -0.310 0.000 2.254 598 R HA 0.330 4.729 4.340 0.098 0.000 0.318 598 R C -0.588 175.434 176.300 -0.465 0.000 1.031 598 R CA -0.161 55.809 56.100 -0.216 0.000 0.905 598 R CB 0.681 30.924 30.300 -0.095 0.000 1.050 598 R HN -0.085 nan 8.270 nan 0.000 0.456 599 F N 1.197 121.138 119.950 -0.014 0.000 2.499 599 F HA 0.289 4.873 4.527 0.096 0.000 0.333 599 F C 0.554 176.346 175.800 -0.013 0.000 1.138 599 F CA -0.462 57.528 58.000 -0.017 0.000 0.945 599 F CB 2.125 41.107 39.000 -0.030 0.000 1.181 599 F HN 0.485 nan 8.300 nan 0.000 0.435 600 T N -1.987 112.652 114.554 0.141 0.000 2.804 600 T HA 0.325 4.733 4.350 0.098 0.000 0.290 600 T C 0.787 175.563 174.700 0.126 0.000 1.099 600 T CA -0.646 61.513 62.100 0.098 0.000 1.011 600 T CB 1.532 70.430 68.868 0.050 0.000 1.291 600 T HN 0.194 nan 8.240 nan 0.000 0.523 601 S N 0.051 115.822 115.700 0.118 0.000 2.399 601 S HA -0.031 4.497 4.470 0.098 0.000 0.231 601 S C 2.343 177.012 174.600 0.114 0.000 1.022 601 S CA 1.282 59.587 58.200 0.174 0.000 0.983 601 S CB -0.934 62.367 63.200 0.170 0.000 0.803 601 S HN 0.864 nan 8.310 nan 0.000 0.480 602 A N 1.487 124.338 122.820 0.052 0.000 1.930 602 A HA -0.082 4.297 4.320 0.098 0.000 0.217 602 A C 2.332 179.965 177.584 0.082 0.000 1.175 602 A CA 1.852 53.900 52.037 0.017 0.000 0.627 602 A CB -0.797 18.211 19.000 0.013 0.000 0.815 602 A HN 0.623 nan 8.150 nan 0.000 0.443 603 S N -0.115 115.643 115.700 0.097 0.000 2.406 603 S HA -0.146 4.383 4.470 0.098 0.000 0.228 603 S C 1.417 176.177 174.600 0.266 0.000 1.020 603 S CA 1.261 59.538 58.200 0.128 0.000 0.965 603 S CB -0.450 62.756 63.200 0.010 0.000 0.798 603 S HN 0.441 nan 8.310 nan 0.000 0.488 604 D N 1.786 122.354 120.400 0.280 0.000 2.133 604 D HA -0.076 4.623 4.640 0.098 0.000 0.195 604 D C 2.077 178.651 176.300 0.457 0.000 0.997 604 D CA 1.187 55.428 54.000 0.402 0.000 0.840 604 D CB -0.669 40.419 40.800 0.480 0.000 0.947 604 D HN 0.317 nan 8.370 nan 0.000 0.452 605 V N 0.781 120.781 119.914 0.143 0.000 2.287 605 V HA -0.228 3.951 4.120 0.098 0.000 0.248 605 V C 2.184 178.409 176.094 0.218 0.000 1.053 605 V CA 1.536 63.769 62.300 -0.111 0.000 1.027 605 V CB -0.521 31.059 31.823 -0.405 0.000 0.646 605 V HN 0.409 nan 8.190 nan 0.000 0.447 606 W N 0.591 121.961 121.300 0.118 0.000 2.302 606 W HA -0.278 4.440 4.660 0.097 0.000 0.320 606 W C 2.421 179.159 176.519 0.365 0.000 1.241 606 W CA 2.547 60.043 57.345 0.250 0.000 1.264 606 W CB -0.533 29.049 29.460 0.203 0.000 1.154 606 W HN 0.268 nan 8.180 nan 0.000 0.483 607 M N -0.803 119.216 119.600 0.698 0.000 2.159 607 M HA -0.223 4.316 4.480 0.098 0.000 0.263 607 M C 2.183 178.808 176.300 0.541 0.000 1.063 607 M CA 1.865 57.550 55.300 0.641 0.000 1.110 607 M CB -1.151 31.769 32.600 0.534 0.000 1.374 607 M HN -0.097 nan 8.290 nan 0.000 0.411 608 F N 1.385 121.542 119.950 0.344 0.000 2.171 608 F HA -0.021 4.568 4.527 0.102 0.000 0.300 608 F C 2.193 178.109 175.800 0.194 0.000 1.090 608 F CA 1.509 59.675 58.000 0.277 0.000 1.293 608 F CB -0.918 38.317 39.000 0.391 0.000 1.013 608 F HN 0.074 nan 8.300 nan 0.000 0.486 609 G N 0.283 109.073 108.800 -0.018 0.000 2.476 609 G HA2 -0.273 3.746 3.960 0.098 0.000 0.218 609 G HA3 -0.273 3.746 3.960 0.098 0.000 0.218 609 G C 1.771 176.753 174.900 0.137 0.000 1.164 609 G CA 1.558 46.472 45.100 -0.311 0.000 0.768 609 G HN 0.346 nan 8.290 nan 0.000 0.560 610 V N 0.118 120.302 119.914 0.450 0.000 2.343 610 V HA -0.213 3.966 4.120 0.098 0.000 0.247 610 V C 2.944 179.250 176.094 0.353 0.000 1.051 610 V CA 1.647 64.175 62.300 0.381 0.000 1.036 610 V CB -0.785 31.168 31.823 0.217 0.000 0.654 610 V HN 0.601 nan 8.190 nan 0.000 0.451 611 C N -0.047 119.435 119.300 0.302 0.000 2.425 611 C HA -0.190 4.329 4.460 0.098 0.000 0.277 611 C C 2.824 177.862 174.990 0.079 0.000 1.280 611 C CA 1.433 60.599 59.018 0.246 0.000 1.744 611 C CB -0.872 27.025 27.740 0.262 0.000 1.989 611 C HN 0.559 nan 8.230 nan 0.000 0.491 612 M N -1.248 118.266 119.600 -0.143 0.000 2.117 612 M HA -0.126 4.413 4.480 0.098 0.000 0.262 612 M C 2.098 178.410 176.300 0.020 0.000 1.065 612 M CA 2.098 57.292 55.300 -0.177 0.000 1.114 612 M CB -0.686 31.673 32.600 -0.402 0.000 1.361 612 M HN 0.686 nan 8.290 nan 0.000 0.408 613 W N 2.004 123.288 121.300 -0.026 0.000 2.335 613 W HA -0.211 4.506 4.660 0.094 0.000 0.311 613 W C 2.076 178.601 176.519 0.009 0.000 1.213 613 W CA 1.913 59.286 57.345 0.046 0.000 1.274 613 W CB -0.164 29.393 29.460 0.161 0.000 1.148 613 W HN 0.211 nan 8.180 nan 0.000 0.498 614 E N -0.010 120.365 120.200 0.292 0.000 2.097 614 E HA -0.284 4.125 4.350 0.098 0.000 0.196 614 E C 2.101 178.671 176.600 -0.051 0.000 1.000 614 E CA 1.963 58.443 56.400 0.133 0.000 0.804 614 E CB -0.583 29.291 29.700 0.290 0.000 0.740 614 E HN 0.397 nan 8.360 nan 0.000 0.454 615 I N 0.973 121.530 120.570 -0.021 0.000 2.142 615 I HA -0.295 3.934 4.170 0.098 0.000 0.240 615 I C 2.442 178.424 176.117 -0.226 0.000 1.078 615 I CA 1.102 62.367 61.300 -0.059 0.000 1.343 615 I CB -0.259 37.756 38.000 0.026 0.000 1.046 615 I HN 0.111 nan 8.210 nan 0.000 0.405 616 L N -0.159 120.914 121.223 -0.250 0.000 2.187 616 L HA -0.194 4.205 4.340 0.098 0.000 0.213 616 L C 2.122 178.736 176.870 -0.427 0.000 1.100 616 L CA 0.929 55.571 54.840 -0.330 0.000 0.765 616 L CB -0.303 41.603 42.059 -0.254 0.000 0.904 616 L HN 0.338 nan 8.230 nan 0.000 0.437 617 M N -1.106 118.193 119.600 -0.502 0.000 2.568 617 M HA 0.060 4.598 4.480 0.098 0.000 0.226 617 M C 0.175 176.365 176.300 -0.183 0.000 1.148 617 M CA 0.391 55.417 55.300 -0.456 0.000 1.007 617 M CB -0.878 31.226 32.600 -0.828 0.000 1.651 617 M HN 0.256 nan 8.290 nan 0.000 0.488 618 H N 0.243 119.216 119.070 -0.162 0.000 2.770 618 H HA -0.164 4.452 4.556 0.100 0.000 0.309 618 H C 1.195 176.495 175.328 -0.048 0.000 1.206 618 H CA 0.888 56.885 56.048 -0.086 0.000 1.147 618 H CB -1.915 27.778 29.762 -0.116 0.000 1.422 618 H HN 0.732 nan 8.280 nan 0.000 0.420 619 G N -1.013 107.799 108.800 0.021 0.000 2.137 619 G HA2 -0.287 3.732 3.960 0.098 0.000 0.237 619 G HA3 -0.287 3.732 3.960 0.098 0.000 0.237 619 G C 0.329 175.276 174.900 0.080 0.000 1.002 619 G CA 0.169 45.312 45.100 0.072 0.000 0.702 619 G HN 0.456 nan 8.290 nan 0.000 0.515 620 V N 0.564 120.491 119.914 0.023 0.000 2.614 620 V HA 0.307 4.486 4.120 0.098 0.000 0.291 620 V C 1.099 177.305 176.094 0.188 0.000 1.049 620 V CA -0.034 62.304 62.300 0.064 0.000 1.038 620 V CB 1.340 33.155 31.823 -0.014 0.000 0.980 620 V HN 0.370 nan 8.190 nan 0.000 0.481 621 K N 5.862 126.394 120.400 0.219 0.000 2.237 621 K HA 0.316 4.694 4.320 0.098 0.000 0.270 621 K C -2.314 174.390 176.600 0.173 0.000 1.015 621 K CA -1.303 55.132 56.287 0.246 0.000 0.949 621 K CB 0.546 33.188 32.500 0.236 0.000 0.976 621 K HN 0.478 nan 8.250 nan 0.000 0.472 622 P HA 0.032 nan 4.420 nan 0.000 0.275 622 P C -0.611 176.437 177.300 -0.419 0.000 1.228 622 P CA -0.122 62.627 63.100 -0.585 0.000 0.786 622 P CB 0.202 31.353 31.700 -0.915 0.000 0.927 623 F N -2.012 117.727 119.950 -0.352 0.000 3.067 623 F HA -0.208 4.377 4.527 0.097 0.000 0.279 623 F C 1.047 176.776 175.800 -0.118 0.000 0.945 623 F CA 0.775 58.633 58.000 -0.237 0.000 0.948 623 F CB -2.414 36.426 39.000 -0.268 0.000 0.898 623 F HN 0.424 nan 8.300 nan 0.000 0.746 624 Q N 0.897 120.722 119.800 0.041 0.000 2.300 624 Q HA 0.356 4.755 4.340 0.098 0.000 0.280 624 Q C 1.431 177.472 176.000 0.068 0.000 1.033 624 Q CA 1.131 56.974 55.803 0.068 0.000 0.903 624 Q CB 0.666 29.448 28.738 0.073 0.000 1.195 624 Q HN 0.869 nan 8.270 nan 0.000 0.386 625 G N 2.372 111.210 108.800 0.064 0.000 2.159 625 G HA2 -0.232 3.787 3.960 0.098 0.000 0.256 625 G HA3 -0.232 3.787 3.960 0.098 0.000 0.256 625 G C -0.258 174.668 174.900 0.043 0.000 0.977 625 G CA 0.136 45.266 45.100 0.050 0.000 0.652 625 G HN 0.544 nan 8.290 nan 0.000 0.531 626 V N 0.756 120.701 119.914 0.052 0.000 2.513 626 V HA 0.479 4.658 4.120 0.098 0.000 0.299 626 V C 0.624 176.720 176.094 0.004 0.000 1.035 626 V CA -0.948 61.367 62.300 0.025 0.000 0.889 626 V CB 1.816 33.663 31.823 0.040 0.000 0.988 626 V HN 0.290 nan 8.190 nan 0.000 0.440 627 K N 2.883 123.271 120.400 -0.019 0.000 2.237 627 K HA 0.231 4.610 4.320 0.098 0.000 0.270 627 K C 0.781 177.352 176.600 -0.048 0.000 1.015 627 K CA -0.458 55.817 56.287 -0.020 0.000 0.949 627 K CB 0.544 33.033 32.500 -0.019 0.000 0.976 627 K HN 0.513 nan 8.250 nan 0.000 0.472 628 N N 1.880 120.564 118.700 -0.026 0.000 2.061 628 N HA -0.190 4.609 4.740 0.098 0.000 0.193 628 N C 1.023 176.488 175.510 -0.075 0.000 1.030 628 N CA 1.409 54.435 53.050 -0.040 0.000 0.856 628 N CB -0.252 38.238 38.487 0.004 0.000 1.023 628 N HN 0.474 nan 8.380 nan 0.000 0.424 629 N N 1.054 119.719 118.700 -0.059 0.000 2.364 629 N HA -0.099 4.700 4.740 0.098 0.000 0.183 629 N C 0.545 176.000 175.510 -0.092 0.000 1.022 629 N CA 0.760 53.768 53.050 -0.069 0.000 0.883 629 N CB -0.208 38.250 38.487 -0.048 0.000 0.965 629 N HN 0.305 nan 8.380 nan 0.000 0.438 630 D N -0.539 119.799 120.400 -0.102 0.000 2.347 630 D HA 0.030 4.729 4.640 0.098 0.000 0.213 630 D C 1.849 178.036 176.300 -0.189 0.000 0.985 630 D CA 0.114 54.042 54.000 -0.120 0.000 0.879 630 D CB 0.299 41.041 40.800 -0.097 0.000 0.919 630 D HN 0.017 nan 8.370 nan 0.000 0.526 631 V N 1.096 120.862 119.914 -0.248 0.000 2.295 631 V HA -0.209 3.970 4.120 0.098 0.000 0.246 631 V C 2.382 178.273 176.094 -0.338 0.000 1.049 631 V CA 0.953 63.002 62.300 -0.419 0.000 1.024 631 V CB -0.229 31.315 31.823 -0.465 0.000 0.648 631 V HN 0.136 nan 8.190 nan 0.000 0.447 632 I N 1.354 121.787 120.570 -0.229 0.000 2.394 632 I HA -0.090 4.139 4.170 0.098 0.000 0.251 632 I C 2.285 178.323 176.117 -0.131 0.000 1.136 632 I CA 1.603 62.796 61.300 -0.179 0.000 1.425 632 I CB -0.967 36.933 38.000 -0.167 0.000 1.079 632 I HN 0.222 nan 8.210 nan 0.000 0.425 633 G N 0.197 108.920 108.800 -0.128 0.000 2.440 633 G HA2 -0.252 3.767 3.960 0.098 0.000 0.218 633 G HA3 -0.252 3.767 3.960 0.098 0.000 0.218 633 G C 1.893 176.740 174.900 -0.088 0.000 1.154 633 G CA 0.644 45.687 45.100 -0.095 0.000 0.767 633 G HN 0.341 nan 8.290 nan 0.000 0.552 634 R N -0.254 120.171 120.500 -0.124 0.000 2.066 634 R HA 0.075 4.473 4.340 0.098 0.000 0.232 634 R C 2.616 178.879 176.300 -0.061 0.000 1.131 634 R CA 1.063 57.100 56.100 -0.105 0.000 0.955 634 R CB -0.413 29.786 30.300 -0.168 0.000 0.851 634 R HN 0.373 nan 8.270 nan 0.000 0.432 635 I N 1.146 121.672 120.570 -0.074 0.000 2.286 635 I HA -0.235 3.993 4.170 0.098 0.000 0.248 635 I C 2.018 178.205 176.117 0.117 0.000 1.115 635 I CA 1.359 62.691 61.300 0.053 0.000 1.392 635 I CB -0.166 37.870 38.000 0.061 0.000 1.065 635 I HN 0.209 nan 8.210 nan 0.000 0.418 636 E N 0.371 120.602 120.200 0.052 0.000 2.208 636 E HA -0.117 4.292 4.350 0.098 0.000 0.193 636 E C 1.186 177.756 176.600 -0.051 0.000 0.988 636 E CA 0.569 56.972 56.400 0.005 0.000 0.828 636 E CB -0.248 29.438 29.700 -0.023 0.000 0.763 636 E HN 0.483 nan 8.360 nan 0.000 0.478 637 N N 0.292 118.974 118.700 -0.030 0.000 2.521 637 N HA -0.030 4.769 4.740 0.098 0.000 0.188 637 N C 1.051 176.556 175.510 -0.008 0.000 1.146 637 N CA 0.934 53.966 53.050 -0.029 0.000 0.893 637 N CB 0.799 39.269 38.487 -0.028 0.000 0.975 637 N HN 0.346 nan 8.380 nan 0.000 0.451 638 G N 0.957 109.768 108.800 0.018 0.000 2.157 638 G HA2 -0.297 3.722 3.960 0.098 0.000 0.248 638 G HA3 -0.297 3.722 3.960 0.098 0.000 0.248 638 G C -0.026 174.906 174.900 0.054 0.000 0.979 638 G CA 0.197 45.326 45.100 0.048 0.000 0.650 638 G HN 0.495 nan 8.290 nan 0.000 0.529 639 E N 0.523 120.747 120.200 0.040 0.000 2.354 639 E HA 0.536 4.945 4.350 0.098 0.000 0.269 639 E C 0.424 177.036 176.600 0.021 0.000 1.036 639 E CA -0.455 55.966 56.400 0.034 0.000 0.876 639 E CB 0.403 30.122 29.700 0.032 0.000 1.009 639 E HN 0.233 nan 8.360 nan 0.000 0.416 640 R N 3.037 123.521 120.500 -0.026 0.000 2.808 640 R HA 0.367 4.766 4.340 0.098 0.000 0.272 640 R C -0.659 175.451 176.300 -0.316 0.000 0.995 640 R CA -1.054 54.920 56.100 -0.211 0.000 0.917 640 R CB 0.813 31.043 30.300 -0.117 0.000 1.217 640 R HN 0.602 nan 8.270 nan 0.000 0.471 641 L N 4.033 124.784 121.223 -0.787 0.000 2.559 641 L HA 0.064 4.463 4.340 0.098 0.000 0.282 641 L C -1.538 175.233 176.870 -0.165 0.000 1.232 641 L CA -0.799 53.506 54.840 -0.892 0.000 0.885 641 L CB -0.015 40.948 42.059 -1.826 0.000 1.131 641 L HN 0.242 nan 8.230 nan 0.000 0.498 642 P HA 0.030 nan 4.420 nan 0.000 0.274 642 P C -0.596 176.788 177.300 0.139 0.000 1.246 642 P CA -0.758 62.407 63.100 0.108 0.000 0.795 642 P CB 0.735 32.471 31.700 0.060 0.000 1.006 643 M N 2.168 121.494 119.600 -0.455 0.000 2.268 643 M HA 0.191 4.730 4.480 0.098 0.000 0.349 643 M C -2.229 173.950 176.300 -0.202 0.000 1.485 643 M CA -1.315 53.553 55.300 -0.721 0.000 1.094 643 M CB -0.240 31.762 32.600 -0.997 0.000 1.843 643 M HN 0.134 nan 8.290 nan 0.000 0.460 644 P HA 0.168 nan 4.420 nan 0.000 0.267 644 P C -2.572 174.638 177.300 -0.149 0.000 1.200 644 P CA -0.598 62.385 63.100 -0.195 0.000 0.772 644 P CB -0.280 31.233 31.700 -0.313 0.000 0.855 645 P HA 0.008 nan 4.420 nan 0.000 0.265 645 P C -0.103 177.146 177.300 -0.086 0.000 1.193 645 P CA 0.484 63.527 63.100 -0.095 0.000 0.765 645 P CB -0.113 31.538 31.700 -0.082 0.000 0.823 646 N N -1.388 117.270 118.700 -0.070 0.000 2.778 646 N HA -0.215 4.583 4.740 0.098 0.000 0.249 646 N C -0.089 175.386 175.510 -0.058 0.000 1.069 646 N CA 0.358 53.374 53.050 -0.056 0.000 0.831 646 N CB -1.576 36.882 38.487 -0.048 0.000 1.142 646 N HN 0.485 nan 8.380 nan 0.000 0.573 647 C N 1.623 120.882 119.300 -0.068 0.000 2.632 647 C HA 0.307 4.826 4.460 0.098 0.000 0.415 647 C C -1.775 173.202 174.990 -0.023 0.000 1.332 647 C CA -1.547 57.441 59.018 -0.049 0.000 1.874 647 C CB -0.211 27.503 27.740 -0.042 0.000 2.596 647 C HN 0.190 nan 8.230 nan 0.000 0.590 648 P HA 0.214 nan 4.420 nan 0.000 0.268 648 P C -2.049 175.270 177.300 0.032 0.000 1.205 648 P CA -1.088 62.012 63.100 0.000 0.000 0.771 648 P CB 0.148 31.844 31.700 -0.007 0.000 0.858 649 P HA -0.177 nan 4.420 nan 0.000 0.216 649 P C 1.596 178.939 177.300 0.071 0.000 1.150 649 P CA 1.639 64.782 63.100 0.070 0.000 0.837 649 P CB -0.265 31.462 31.700 0.045 0.000 0.786 650 T N -1.362 113.211 114.554 0.032 0.000 2.833 650 T HA -0.114 4.295 4.350 0.098 0.000 0.269 650 T C 1.563 176.261 174.700 -0.003 0.000 1.054 650 T CA 0.773 62.879 62.100 0.011 0.000 1.135 650 T CB -0.582 68.287 68.868 0.000 0.000 0.869 650 T HN -0.106 nan 8.240 nan 0.000 0.466 651 L N -0.188 121.041 121.223 0.011 0.000 2.127 651 L HA 0.210 4.609 4.340 0.098 0.000 0.203 651 L C 1.977 178.838 176.870 -0.015 0.000 1.080 651 L CA 1.561 56.394 54.840 -0.011 0.000 0.768 651 L CB -1.081 40.974 42.059 -0.007 0.000 0.924 651 L HN 0.326 nan 8.230 nan 0.000 0.444 652 Y N -0.303 119.955 120.300 -0.070 0.000 2.207 652 Y HA -0.261 4.349 4.550 0.100 0.000 0.287 652 Y C 2.947 178.785 175.900 -0.104 0.000 1.156 652 Y CA 1.779 59.840 58.100 -0.066 0.000 1.182 652 Y CB -0.575 37.885 38.460 0.000 0.000 0.979 652 Y HN 0.381 nan 8.280 nan 0.000 0.521 653 S N -0.460 115.178 115.700 -0.103 0.000 2.370 653 S HA -0.191 4.338 4.470 0.098 0.000 0.226 653 S C 2.074 176.525 174.600 -0.249 0.000 1.033 653 S CA 1.431 59.529 58.200 -0.170 0.000 1.011 653 S CB -0.740 62.427 63.200 -0.056 0.000 0.852 653 S HN 0.462 nan 8.310 nan 0.000 0.457 654 L N 1.294 122.388 121.223 -0.215 0.000 2.056 654 L HA 0.109 4.508 4.340 0.098 0.000 0.207 654 L C 2.370 178.997 176.870 -0.406 0.000 1.078 654 L CA 1.891 56.594 54.840 -0.228 0.000 0.749 654 L CB -0.701 41.273 42.059 -0.140 0.000 0.901 654 L HN 0.392 nan 8.230 nan 0.000 0.433 655 M N -1.036 118.224 119.600 -0.567 0.000 2.080 655 M HA -0.208 4.330 4.480 0.098 0.000 0.260 655 M C 2.137 177.591 176.300 -1.411 0.000 1.068 655 M CA 2.403 57.075 55.300 -1.046 0.000 1.109 655 M CB -0.779 31.197 32.600 -1.041 0.000 1.342 655 M HN 0.545 nan 8.290 nan 0.000 0.405 656 T N -1.502 112.474 114.554 -0.963 0.000 2.881 656 T HA -0.111 4.298 4.350 0.098 0.000 0.270 656 T C 1.656 176.144 174.700 -0.353 0.000 1.068 656 T CA 1.096 62.870 62.100 -0.543 0.000 1.131 656 T CB -0.300 68.338 68.868 -0.383 0.000 0.871 656 T HN 0.374 nan 8.240 nan 0.000 0.479 657 K N 0.213 120.398 120.400 -0.358 0.000 2.097 657 K HA 0.029 4.408 4.320 0.098 0.000 0.205 657 K C 2.567 179.025 176.600 -0.236 0.000 1.050 657 K CA 1.329 57.483 56.287 -0.222 0.000 0.938 657 K CB -0.525 31.868 32.500 -0.177 0.000 0.718 657 K HN 0.397 nan 8.250 nan 0.000 0.442 658 C N -0.007 119.040 119.300 -0.422 0.000 2.410 658 C HA -0.099 4.419 4.460 0.098 0.000 0.281 658 C C 1.320 176.124 174.990 -0.311 0.000 1.318 658 C CA 0.166 58.940 59.018 -0.406 0.000 1.776 658 C CB -0.798 26.575 27.740 -0.611 0.000 1.942 658 C HN 0.563 nan 8.230 nan 0.000 0.508 659 W N 0.996 122.059 121.300 -0.396 0.000 3.151 659 W HA 0.554 5.280 4.660 0.109 0.000 0.424 659 W C 0.716 177.159 176.519 -0.127 0.000 1.012 659 W CA -1.351 55.575 57.345 -0.698 0.000 2.018 659 W CB -1.215 27.658 29.460 -0.979 0.000 1.087 659 W HN 0.202 nan 8.180 nan 0.000 0.740 660 A N 0.456 123.396 122.820 0.199 0.000 2.520 660 A HA -0.046 4.333 4.320 0.098 0.000 0.245 660 A C 0.841 178.670 177.584 0.409 0.000 1.072 660 A CA 0.009 52.194 52.037 0.246 0.000 0.761 660 A CB 0.174 19.259 19.000 0.142 0.000 1.004 660 A HN 0.402 nan 8.150 nan 0.000 0.499 661 Y N 1.971 122.441 120.300 0.284 0.000 2.165 661 Y HA -0.165 4.444 4.550 0.099 0.000 0.286 661 Y C 1.031 177.018 175.900 0.146 0.000 1.155 661 Y CA 2.213 60.456 58.100 0.239 0.000 1.164 661 Y CB 0.193 38.737 38.460 0.140 0.000 0.978 661 Y HN 0.699 nan 8.280 nan 0.000 0.513 662 D N 0.115 120.681 120.400 0.277 0.000 2.325 662 D HA 0.095 4.794 4.640 0.098 0.000 0.251 662 D C -1.920 174.435 176.300 0.092 0.000 1.196 662 D CA -2.449 51.648 54.000 0.162 0.000 0.866 662 D CB 1.399 42.294 40.800 0.158 0.000 1.101 662 D HN 0.049 nan 8.370 nan 0.000 0.476 663 P HA -0.125 nan 4.420 nan 0.000 0.216 663 P C 1.099 178.418 177.300 0.032 0.000 1.150 663 P CA 0.975 64.093 63.100 0.030 0.000 0.843 663 P CB 0.239 31.936 31.700 -0.006 0.000 0.787 664 S N -0.742 114.977 115.700 0.031 0.000 2.442 664 S HA -0.091 4.438 4.470 0.098 0.000 0.236 664 S C 1.666 176.280 174.600 0.024 0.000 1.007 664 S CA 0.977 59.191 58.200 0.023 0.000 0.965 664 S CB -0.554 62.660 63.200 0.025 0.000 0.773 664 S HN 0.285 nan 8.310 nan 0.000 0.504 665 R N 0.623 121.146 120.500 0.038 0.000 2.280 665 R HA 0.178 4.576 4.340 0.098 0.000 0.195 665 R C 0.267 176.575 176.300 0.014 0.000 0.935 665 R CA 0.039 56.159 56.100 0.032 0.000 1.033 665 R CB 0.230 30.561 30.300 0.052 0.000 0.964 665 R HN 0.305 nan 8.270 nan 0.000 0.489 666 R N 1.968 122.477 120.500 0.014 0.000 2.594 666 R HA 0.183 4.581 4.340 0.098 0.000 0.272 666 R C -2.333 173.933 176.300 -0.058 0.000 1.074 666 R CA -1.802 54.285 56.100 -0.022 0.000 1.105 666 R CB -0.225 30.076 30.300 0.002 0.000 1.008 666 R HN -0.125 nan 8.270 nan 0.000 0.472 667 P HA 0.077 nan 4.420 nan 0.000 0.272 667 P C -0.345 176.869 177.300 -0.142 0.000 1.223 667 P CA -0.101 62.944 63.100 -0.090 0.000 0.784 667 P CB 0.571 32.217 31.700 -0.090 0.000 0.923 668 R N 0.779 121.217 120.500 -0.104 0.000 2.637 668 R HA 0.227 4.626 4.340 0.098 0.000 0.269 668 R C 1.023 177.247 176.300 -0.127 0.000 1.089 668 R CA -0.379 55.647 56.100 -0.124 0.000 1.177 668 R CB -0.045 30.241 30.300 -0.024 0.000 1.091 668 R HN 0.389 nan 8.270 nan 0.000 0.540 669 F N 0.518 120.457 119.950 -0.018 0.000 2.269 669 F HA -0.177 4.392 4.527 0.070 0.000 0.301 669 F C 2.395 178.170 175.800 -0.042 0.000 1.082 669 F CA 1.353 59.315 58.000 -0.064 0.000 1.360 669 F CB -0.415 38.508 39.000 -0.129 0.000 1.041 669 F HN 0.574 nan 8.300 nan 0.000 0.512 670 T N -0.491 114.150 114.554 0.146 0.000 2.684 670 T HA -0.209 4.200 4.350 0.098 0.000 0.267 670 T C 1.789 176.538 174.700 0.081 0.000 1.036 670 T CA 1.752 63.910 62.100 0.098 0.000 1.148 670 T CB -0.320 68.593 68.868 0.076 0.000 0.863 670 T HN 0.351 nan 8.240 nan 0.000 0.436 671 E N 0.884 121.118 120.200 0.055 0.000 2.051 671 E HA -0.047 4.361 4.350 0.098 0.000 0.192 671 E C 2.293 178.930 176.600 0.063 0.000 0.991 671 E CA 0.830 57.256 56.400 0.043 0.000 0.799 671 E CB -0.362 29.344 29.700 0.010 0.000 0.748 671 E HN 0.397 nan 8.360 nan 0.000 0.449 672 L N 1.185 122.453 121.223 0.075 0.000 2.012 672 L HA -0.251 4.148 4.340 0.098 0.000 0.210 672 L C 2.723 179.695 176.870 0.171 0.000 1.073 672 L CA 1.550 56.468 54.840 0.130 0.000 0.748 672 L CB -0.528 41.652 42.059 0.201 0.000 0.891 672 L HN 0.107 nan 8.230 nan 0.000 0.431 673 K N 0.475 120.969 120.400 0.156 0.000 2.063 673 K HA -0.218 4.161 4.320 0.098 0.000 0.208 673 K C 2.108 178.864 176.600 0.259 0.000 1.048 673 K CA 1.551 57.947 56.287 0.182 0.000 0.928 673 K CB -0.130 32.416 32.500 0.077 0.000 0.713 673 K HN 0.264 nan 8.250 nan 0.000 0.442 674 A N 0.722 123.641 122.820 0.165 0.000 1.902 674 A HA -0.201 4.178 4.320 0.098 0.000 0.217 674 A C 2.103 179.746 177.584 0.099 0.000 1.181 674 A CA 1.657 53.770 52.037 0.127 0.000 0.623 674 A CB -0.611 18.439 19.000 0.084 0.000 0.818 674 A HN 0.479 nan 8.150 nan 0.000 0.443 675 Q N -0.385 119.470 119.800 0.092 0.000 2.046 675 Q HA -0.020 4.379 4.340 0.098 0.000 0.200 675 Q C 1.975 178.019 176.000 0.074 0.000 0.975 675 Q CA 1.467 57.308 55.803 0.063 0.000 0.836 675 Q CB -0.359 28.408 28.738 0.049 0.000 0.896 675 Q HN 0.668 nan 8.270 nan 0.000 0.428 676 L N -0.445 120.861 121.223 0.138 0.000 2.083 676 L HA -0.205 4.194 4.340 0.098 0.000 0.209 676 L C 2.496 179.411 176.870 0.075 0.000 1.083 676 L CA 1.284 56.221 54.840 0.162 0.000 0.752 676 L CB -0.575 41.666 42.059 0.303 0.000 0.899 676 L HN 0.259 nan 8.230 nan 0.000 0.433 677 S N -0.779 114.953 115.700 0.053 0.000 2.359 677 S HA -0.221 4.308 4.470 0.098 0.000 0.224 677 S C 2.007 176.530 174.600 -0.128 0.000 1.035 677 S CA 2.184 60.259 58.200 -0.207 0.000 1.018 677 S CB -0.226 62.911 63.200 -0.105 0.000 0.876 677 S HN 0.451 nan 8.310 nan 0.000 0.448 678 T N 2.201 116.729 114.554 -0.044 0.000 2.708 678 T HA 0.014 4.422 4.350 0.098 0.000 0.266 678 T C 1.743 176.420 174.700 -0.038 0.000 1.037 678 T CA 1.600 63.679 62.100 -0.035 0.000 1.146 678 T CB -0.399 68.463 68.868 -0.010 0.000 0.865 678 T HN 0.404 nan 8.240 nan 0.000 0.435 679 I N 0.570 121.125 120.570 -0.026 0.000 2.226 679 I HA -0.131 4.097 4.170 0.098 0.000 0.245 679 I C 2.255 178.346 176.117 -0.043 0.000 1.100 679 I CA 0.732 62.017 61.300 -0.025 0.000 1.374 679 I CB -0.307 37.688 38.000 -0.008 0.000 1.057 679 I HN 0.157 nan 8.210 nan 0.000 0.413 680 L N 0.644 121.827 121.223 -0.066 0.000 1.994 680 L HA -0.202 4.197 4.340 0.098 0.000 0.208 680 L C 2.486 179.302 176.870 -0.090 0.000 1.071 680 L CA 1.941 56.726 54.840 -0.092 0.000 0.745 680 L CB -0.753 41.214 42.059 -0.152 0.000 0.892 680 L HN 0.152 nan 8.230 nan 0.000 0.431 681 E N 0.071 120.212 120.200 -0.098 0.000 2.085 681 E HA -0.271 4.138 4.350 0.098 0.000 0.194 681 E C 2.103 178.672 176.600 -0.053 0.000 0.994 681 E CA 1.695 58.049 56.400 -0.076 0.000 0.801 681 E CB -0.236 29.420 29.700 -0.073 0.000 0.743 681 E HN 0.667 nan 8.360 nan 0.000 0.453 682 E N 0.284 120.457 120.200 -0.045 0.000 2.085 682 E HA -0.215 4.194 4.350 0.098 0.000 0.194 682 E C 1.954 178.534 176.600 -0.034 0.000 0.994 682 E CA 1.086 57.465 56.400 -0.033 0.000 0.801 682 E CB -0.006 29.678 29.700 -0.027 0.000 0.743 682 E HN 0.057 nan 8.360 nan 0.000 0.453 683 E N 1.036 121.211 120.200 -0.040 0.000 2.299 683 E HA 0.007 4.416 4.350 0.098 0.000 0.193 683 E C 0.170 176.746 176.600 -0.041 0.000 0.998 683 E CA 0.438 56.814 56.400 -0.040 0.000 0.851 683 E CB 0.209 29.881 29.700 -0.045 0.000 0.795 683 E HN 0.043 nan 8.360 nan 0.000 0.492 684 K N 0.000 120.373 120.400 -0.045 0.000 2.780 684 K HA 0.000 4.379 4.320 0.098 0.000 0.191 684 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 684 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 684 K HN 0.000 nan 8.250 nan 0.000 0.543