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 3l4c_1_A DATA FIRST_RESID 425 DATA SEQUENCE RNDIYVTLVQ GDFDKGSKTT AKNVEVTVSV YDEDGKRLEH VIFPGAGDEA DATA SEQUENCE ISEYKSVIYY QVKQPRWFET VKVAIPIEDV NRSHLRFTFR HRSSQDSKDK DATA SEQUENCE SEKIFALAFV KLMRYDGTTL RDGEHDLIVY KAEAKKLEDA ATYLSLPSTK DATA SEQUENCE AELEEKXXXX XXXSMQSLGS CTISKDSFQI STLVC 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 425 R HA 0.000 nan 4.340 nan 0.000 0.208 425 R C 0.000 176.280 176.300 -0.033 0.000 0.893 425 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 425 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 426 N N -0.216 118.460 118.700 -0.040 0.000 2.249 426 N HA 0.303 5.072 4.740 0.049 0.000 0.296 426 N C -2.001 173.459 175.510 -0.084 0.000 1.051 426 N CA -0.800 52.223 53.050 -0.045 0.000 0.815 426 N CB 1.781 40.253 38.487 -0.025 0.000 1.487 426 N HN 0.295 nan 8.380 nan 0.000 0.475 427 D N 2.232 122.565 120.400 -0.111 0.000 2.256 427 D HA 0.416 5.085 4.640 0.049 0.000 0.240 427 D C -0.547 175.608 176.300 -0.241 0.000 1.062 427 D CA -0.008 53.852 54.000 -0.233 0.000 0.832 427 D CB 1.926 42.556 40.800 -0.283 0.000 1.135 427 D HN 0.355 nan 8.370 nan 0.000 0.484 428 I N 2.865 123.262 120.570 -0.288 0.000 2.448 428 I HA 0.157 4.356 4.170 0.049 0.000 0.281 428 I C -0.840 175.141 176.117 -0.226 0.000 1.027 428 I CA -0.870 60.331 61.300 -0.165 0.000 1.111 428 I CB 0.947 38.916 38.000 -0.053 0.000 1.236 428 I HN 0.142 nan 8.210 nan 0.000 0.452 429 Y N 5.576 125.902 120.300 0.044 0.000 2.436 429 Y HA 0.319 4.862 4.550 -0.011 0.000 0.343 429 Y C 0.280 176.215 175.900 0.060 0.000 1.008 429 Y CA -0.430 57.697 58.100 0.045 0.000 1.241 429 Y CB 0.885 39.370 38.460 0.042 0.000 1.153 429 Y HN 0.215 nan 8.280 nan 0.000 0.521 430 V N 4.033 124.045 119.914 0.165 0.000 2.370 430 V HA 0.347 4.496 4.120 0.049 0.000 0.283 430 V C -0.048 176.135 176.094 0.150 0.000 1.023 430 V CA -0.754 61.640 62.300 0.157 0.000 0.857 430 V CB 1.502 33.419 31.823 0.157 0.000 0.985 430 V HN 0.735 nan 8.190 nan 0.000 0.443 431 T N 6.468 121.103 114.554 0.136 0.000 2.771 431 T HA 0.532 4.911 4.350 0.049 0.000 0.281 431 T C -0.133 174.605 174.700 0.063 0.000 0.982 431 T CA -0.358 61.809 62.100 0.112 0.000 0.978 431 T CB 0.912 69.841 68.868 0.102 0.000 0.930 431 T HN 0.363 nan 8.240 nan 0.000 0.447 432 L N 4.474 125.769 121.223 0.120 0.000 2.325 432 L HA 0.239 4.609 4.340 0.049 0.000 0.284 432 L C 1.159 178.075 176.870 0.078 0.000 1.089 432 L CA -0.413 54.499 54.840 0.121 0.000 0.836 432 L CB 0.589 42.775 42.059 0.212 0.000 1.184 432 L HN 0.553 nan 8.230 nan 0.000 0.444 433 V N 3.117 122.945 119.914 -0.144 0.000 2.365 433 V HA 0.016 4.166 4.120 0.049 0.000 0.232 433 V C 0.503 176.363 176.094 -0.390 0.000 1.065 433 V CA 0.802 62.804 62.300 -0.496 0.000 1.054 433 V CB -0.180 31.344 31.823 -0.499 0.000 0.685 433 V HN 0.952 nan 8.190 nan 0.000 0.480 434 Q N -1.014 118.697 119.800 -0.148 0.000 2.590 434 Q HA 0.664 5.034 4.340 0.049 0.000 0.295 434 Q C -0.758 175.339 176.000 0.161 0.000 0.973 434 Q CA -0.606 55.170 55.803 -0.044 0.000 0.768 434 Q CB 2.211 30.837 28.738 -0.186 0.000 1.479 434 Q HN 0.372 nan 8.270 nan 0.000 0.419 435 G N -0.155 108.683 108.800 0.063 0.000 2.695 435 G HA2 0.550 4.539 3.960 0.049 0.000 0.290 435 G HA3 0.550 4.539 3.960 0.049 0.000 0.290 435 G C -2.085 172.637 174.900 -0.298 0.000 1.410 435 G CA -0.401 44.723 45.100 0.039 0.000 0.844 435 G HN 0.578 nan 8.290 nan 0.000 0.478 436 D N -0.804 119.173 120.400 -0.705 0.000 2.788 436 D HA 0.664 5.334 4.640 0.049 0.000 0.247 436 D C -1.193 174.635 176.300 -0.787 0.000 1.236 436 D CA -0.308 53.393 54.000 -0.499 0.000 0.898 436 D CB 1.194 41.822 40.800 -0.287 0.000 1.401 436 D HN 0.125 nan 8.370 nan 0.000 0.549 437 F N 1.201 121.153 119.950 0.002 0.000 2.664 437 F HA 0.629 5.184 4.527 0.048 0.000 0.329 437 F C 0.403 176.184 175.800 -0.031 0.000 1.090 437 F CA -0.700 57.305 58.000 0.009 0.000 0.978 437 F CB 1.843 40.883 39.000 0.066 0.000 1.378 437 F HN 0.114 nan 8.300 nan 0.000 0.495 438 D N -0.773 119.717 120.400 0.151 0.000 2.759 438 D HA 0.278 4.948 4.640 0.049 0.000 0.321 438 D C -0.181 176.093 176.300 -0.044 0.000 1.267 438 D CA -0.428 53.588 54.000 0.027 0.000 0.933 438 D CB 2.444 43.245 40.800 0.003 0.000 1.431 438 D HN 0.446 nan 8.370 nan 0.000 0.504 439 K N -0.643 119.709 120.400 -0.081 0.000 2.603 439 K HA 0.331 4.680 4.320 0.049 0.000 0.205 439 K C 0.859 177.402 176.600 -0.095 0.000 1.500 439 K CA 1.285 57.490 56.287 -0.138 0.000 1.059 439 K CB 0.897 33.280 32.500 -0.196 0.000 1.416 439 K HN 0.683 nan 8.250 nan 0.000 0.562 440 G N 0.334 109.095 108.800 -0.066 0.000 2.947 440 G HA2 -0.315 3.675 3.960 0.049 0.000 0.251 440 G HA3 -0.315 3.675 3.960 0.049 0.000 0.251 440 G C 0.785 175.655 174.900 -0.049 0.000 1.481 440 G CA 0.239 45.310 45.100 -0.047 0.000 1.006 440 G HN 0.098 nan 8.290 nan 0.000 0.561 441 S N 1.488 117.159 115.700 -0.047 0.000 2.571 441 S HA 0.074 4.573 4.470 0.049 0.000 0.245 441 S C 0.850 175.419 174.600 -0.052 0.000 0.976 441 S CA 1.350 59.525 58.200 -0.042 0.000 0.954 441 S CB -0.131 63.048 63.200 -0.035 0.000 0.756 441 S HN 0.401 nan 8.310 nan 0.000 0.535 442 K N 1.953 122.310 120.400 -0.072 0.000 2.484 442 K HA 0.142 4.492 4.320 0.049 0.000 0.226 442 K C -0.075 176.479 176.600 -0.076 0.000 1.031 442 K CA -0.022 56.215 56.287 -0.083 0.000 1.026 442 K CB 0.933 33.355 32.500 -0.131 0.000 1.412 442 K HN -0.051 nan 8.250 nan 0.000 0.492 443 T N 1.694 116.216 114.554 -0.054 0.000 4.612 443 T HA -0.001 4.378 4.350 0.049 0.000 0.226 443 T C -0.218 174.451 174.700 -0.051 0.000 0.789 443 T CA 0.613 62.685 62.100 -0.046 0.000 0.896 443 T CB -0.691 68.157 68.868 -0.032 0.000 1.419 443 T HN 0.481 nan 8.240 nan 0.000 0.898 444 T N 1.030 115.542 114.554 -0.070 0.000 3.767 444 T HA 0.567 4.946 4.350 0.049 0.000 0.360 444 T C -0.058 174.578 174.700 -0.107 0.000 1.181 444 T CA -0.167 61.886 62.100 -0.079 0.000 1.110 444 T CB 0.622 69.447 68.868 -0.072 0.000 1.201 444 T HN 0.524 nan 8.240 nan 0.000 0.474 445 A N 4.466 127.227 122.820 -0.097 0.000 2.609 445 A HA 0.383 4.733 4.320 0.049 0.000 0.235 445 A C 0.422 177.937 177.584 -0.116 0.000 1.092 445 A CA 0.478 52.461 52.037 -0.090 0.000 0.780 445 A CB 0.073 19.033 19.000 -0.067 0.000 1.031 445 A HN 0.889 nan 8.150 nan 0.000 0.515 446 K N 0.440 120.789 120.400 -0.086 0.000 2.139 446 K HA 0.324 4.674 4.320 0.049 0.000 0.243 446 K C -0.862 175.828 176.600 0.149 0.000 0.983 446 K CA -0.812 55.460 56.287 -0.025 0.000 0.890 446 K CB 0.804 33.191 32.500 -0.188 0.000 1.090 446 K HN 0.650 nan 8.250 nan 0.000 0.445 447 N N 1.604 120.512 118.700 0.347 0.000 2.817 447 N HA 0.131 4.901 4.740 0.049 0.000 0.234 447 N C -0.875 174.747 175.510 0.187 0.000 1.066 447 N CA -0.238 52.918 53.050 0.176 0.000 0.926 447 N CB 0.973 39.518 38.487 0.096 0.000 1.176 447 N HN 0.173 nan 8.380 nan 0.000 0.506 448 V N 1.145 121.186 119.914 0.211 0.000 2.508 448 V HA 0.107 4.256 4.120 0.049 0.000 0.281 448 V C 0.776 177.069 176.094 0.333 0.000 1.041 448 V CA -0.200 62.244 62.300 0.240 0.000 1.016 448 V CB 0.943 32.799 31.823 0.055 0.000 0.984 448 V HN 0.499 nan 8.190 nan 0.000 0.478 449 E N 3.997 124.318 120.200 0.202 0.000 2.171 449 E HA 0.575 4.954 4.350 0.049 0.000 0.271 449 E C -1.602 174.943 176.600 -0.092 0.000 0.916 449 E CA -0.604 55.836 56.400 0.068 0.000 0.774 449 E CB 2.092 31.790 29.700 -0.004 0.000 1.128 449 E HN 0.485 nan 8.360 nan 0.000 0.403 450 V N 3.629 123.365 119.914 -0.296 0.000 2.398 450 V HA 0.313 4.463 4.120 0.049 0.000 0.286 450 V C -0.148 175.708 176.094 -0.397 0.000 1.026 450 V CA -0.622 61.345 62.300 -0.556 0.000 0.868 450 V CB 1.696 33.049 31.823 -0.783 0.000 0.982 450 V HN 0.715 nan 8.190 nan 0.000 0.443 451 T N 4.610 118.935 114.554 -0.381 0.000 2.758 451 T HA 0.535 4.915 4.350 0.049 0.000 0.285 451 T C -0.240 174.341 174.700 -0.200 0.000 0.981 451 T CA -0.320 61.638 62.100 -0.237 0.000 0.965 451 T CB 1.417 70.167 68.868 -0.196 0.000 0.927 451 T HN 0.369 nan 8.240 nan 0.000 0.448 452 V N 3.364 123.229 119.914 -0.081 0.000 2.427 452 V HA 0.685 4.834 4.120 0.049 0.000 0.286 452 V C 0.112 176.120 176.094 -0.144 0.000 1.034 452 V CA -0.494 61.709 62.300 -0.162 0.000 0.893 452 V CB 1.558 33.391 31.823 0.017 0.000 0.982 452 V HN 0.952 nan 8.190 nan 0.000 0.452 453 S N 2.532 118.105 115.700 -0.212 0.000 2.588 453 S HA 0.698 5.197 4.470 0.049 0.000 0.275 453 S C -0.891 173.628 174.600 -0.135 0.000 1.130 453 S CA -0.602 57.528 58.200 -0.118 0.000 0.855 453 S CB 2.285 65.521 63.200 0.060 0.000 1.116 453 S HN 0.422 nan 8.310 nan 0.000 0.472 454 V N 2.746 122.536 119.914 -0.207 0.000 2.357 454 V HA 0.499 4.649 4.120 0.049 0.000 0.284 454 V C -1.361 174.522 176.094 -0.352 0.000 1.018 454 V CA -0.367 61.802 62.300 -0.217 0.000 0.841 454 V CB 0.288 31.998 31.823 -0.187 0.000 0.991 454 V HN 0.829 nan 8.190 nan 0.000 0.437 455 Y N 2.729 122.764 120.300 -0.442 0.000 2.621 455 Y HA 0.594 5.173 4.550 0.049 0.000 0.334 455 Y C 0.306 175.964 175.900 -0.403 0.000 1.074 455 Y CA -0.815 57.031 58.100 -0.424 0.000 1.149 455 Y CB 1.756 39.969 38.460 -0.411 0.000 1.302 455 Y HN 0.730 nan 8.280 nan 0.000 0.501 456 D N -0.728 119.678 120.400 0.009 0.000 2.392 456 D HA 0.152 4.821 4.640 0.049 0.000 0.246 456 D C 0.132 176.529 176.300 0.163 0.000 1.013 456 D CA -0.506 53.530 54.000 0.060 0.000 0.993 456 D CB 1.133 41.940 40.800 0.011 0.000 1.219 456 D HN 0.726 nan 8.370 nan 0.000 0.538 457 E N -0.358 119.920 120.200 0.130 0.000 2.187 457 E HA -0.208 4.172 4.350 0.049 0.000 0.199 457 E C 0.529 177.139 176.600 0.018 0.000 1.004 457 E CA 1.474 57.919 56.400 0.075 0.000 0.813 457 E CB -0.032 29.686 29.700 0.030 0.000 0.736 457 E HN 0.451 nan 8.360 nan 0.000 0.468 458 D N -0.943 119.472 120.400 0.025 0.000 2.340 458 D HA 0.041 4.710 4.640 0.049 0.000 0.220 458 D C 1.171 177.479 176.300 0.014 0.000 1.039 458 D CA 0.855 54.856 54.000 0.001 0.000 0.866 458 D CB 0.691 41.491 40.800 0.000 0.000 0.913 458 D HN 0.330 nan 8.370 nan 0.000 0.523 459 G N 1.699 110.543 108.800 0.073 0.000 2.136 459 G HA2 -0.298 3.691 3.960 0.049 0.000 0.242 459 G HA3 -0.298 3.691 3.960 0.049 0.000 0.242 459 G C 0.315 175.373 174.900 0.264 0.000 0.989 459 G CA 0.173 45.342 45.100 0.115 0.000 0.682 459 G HN 0.400 nan 8.290 nan 0.000 0.522 460 K N 0.276 120.789 120.400 0.190 0.000 2.156 460 K HA 0.572 4.921 4.320 0.049 0.000 0.271 460 K C 0.622 177.179 176.600 -0.072 0.000 0.995 460 K CA -0.960 55.378 56.287 0.084 0.000 0.890 460 K CB 0.684 33.185 32.500 0.002 0.000 1.073 460 K HN 0.228 nan 8.250 nan 0.000 0.454 461 R N 4.433 124.725 120.500 -0.348 0.000 2.441 461 R HA 0.223 4.592 4.340 0.049 0.000 0.284 461 R C -0.515 175.507 176.300 -0.463 0.000 1.070 461 R CA -0.464 55.135 56.100 -0.835 0.000 1.047 461 R CB 0.529 30.275 30.300 -0.924 0.000 1.016 461 R HN 0.583 nan 8.270 nan 0.000 0.477 462 L N 4.460 125.413 121.223 -0.451 0.000 2.290 462 L HA 0.261 4.631 4.340 0.049 0.000 0.284 462 L C 0.178 176.865 176.870 -0.304 0.000 1.078 462 L CA -0.449 54.222 54.840 -0.281 0.000 0.815 462 L CB 1.239 43.171 42.059 -0.212 0.000 1.162 462 L HN 0.540 nan 8.230 nan 0.000 0.435 463 E N 2.982 123.018 120.200 -0.275 0.000 2.266 463 E HA 0.175 4.554 4.350 0.049 0.000 0.277 463 E C -0.104 176.309 176.600 -0.311 0.000 1.018 463 E CA -0.601 55.551 56.400 -0.414 0.000 0.840 463 E CB 0.724 30.142 29.700 -0.471 0.000 1.082 463 E HN 0.448 nan 8.360 nan 0.000 0.395 464 H N 0.336 119.306 119.070 -0.167 0.000 2.677 464 H HA -0.110 4.475 4.556 0.047 0.000 0.321 464 H C 0.661 175.850 175.328 -0.232 0.000 1.171 464 H CA 0.861 56.781 56.048 -0.213 0.000 1.139 464 H CB -2.078 27.594 29.762 -0.150 0.000 1.515 464 H HN 0.331 nan 8.280 nan 0.000 0.423 465 V N -2.698 117.116 119.914 -0.168 0.000 3.398 465 V HA 0.329 4.478 4.120 0.049 0.000 0.298 465 V C 1.001 177.045 176.094 -0.084 0.000 1.496 465 V CA 0.002 62.273 62.300 -0.048 0.000 1.044 465 V CB 0.803 32.613 31.823 -0.021 0.000 0.880 465 V HN 0.195 nan 8.190 nan 0.000 0.443 466 I N 1.349 121.740 120.570 -0.297 0.000 2.336 466 I HA 0.507 4.706 4.170 0.049 0.000 0.292 466 I C -1.118 174.745 176.117 -0.423 0.000 0.991 466 I CA -0.366 60.806 61.300 -0.213 0.000 1.227 466 I CB 1.501 39.409 38.000 -0.154 0.000 1.366 466 I HN 0.063 nan 8.210 nan 0.000 0.466 467 F N 7.179 127.095 119.950 -0.056 0.000 2.443 467 F HA 0.420 4.990 4.527 0.070 0.000 0.369 467 F C -2.340 173.442 175.800 -0.030 0.000 1.090 467 F CA -2.056 55.928 58.000 -0.026 0.000 1.129 467 F CB 0.894 39.880 39.000 -0.024 0.000 1.367 467 F HN 0.221 nan 8.300 nan 0.000 0.465 468 P HA 0.365 nan 4.420 nan 0.000 0.278 468 P C 0.795 178.165 177.300 0.117 0.000 1.266 468 P CA 0.130 63.259 63.100 0.048 0.000 0.807 468 P CB 0.936 32.684 31.700 0.080 0.000 1.094 469 G N 0.815 109.683 108.800 0.113 0.000 2.661 469 G HA2 -0.365 3.624 3.960 0.049 0.000 0.327 469 G HA3 -0.365 3.624 3.960 0.049 0.000 0.327 469 G C 1.273 176.242 174.900 0.115 0.000 1.320 469 G CA 0.994 46.164 45.100 0.116 0.000 0.997 469 G HN 0.639 nan 8.290 nan 0.000 0.543 470 A N -0.015 122.866 122.820 0.102 0.000 2.139 470 A HA 0.381 4.730 4.320 0.049 0.000 0.221 470 A C 2.932 180.581 177.584 0.108 0.000 1.159 470 A CA 2.345 54.437 52.037 0.091 0.000 0.662 470 A CB -1.013 18.033 19.000 0.075 0.000 0.796 470 A HN 2.950 nan 8.150 nan 0.000 0.463 471 G N -0.154 108.739 108.800 0.154 0.000 2.198 471 G HA2 -0.296 3.694 3.960 0.049 0.000 0.257 471 G HA3 -0.296 3.694 3.960 0.049 0.000 0.257 471 G C 0.299 175.343 174.900 0.241 0.000 1.042 471 G CA 0.823 46.060 45.100 0.228 0.000 0.791 471 G HN 0.863 nan 8.290 nan 0.000 0.502 472 D N -0.735 119.780 120.400 0.192 0.000 2.367 472 D HA 0.116 4.786 4.640 0.049 0.000 0.207 472 D C 0.648 177.055 176.300 0.178 0.000 1.034 472 D CA 0.518 54.612 54.000 0.156 0.000 0.861 472 D CB 0.767 41.621 40.800 0.089 0.000 0.943 472 D HN 0.573 nan 8.370 nan 0.000 0.515 473 E N 0.211 120.517 120.200 0.177 0.000 2.275 473 E HA 0.551 4.931 4.350 0.049 0.000 0.270 473 E C -1.540 175.001 176.600 -0.098 0.000 0.882 473 E CA -0.820 55.618 56.400 0.063 0.000 0.758 473 E CB 2.273 31.987 29.700 0.023 0.000 1.195 473 E HN 0.121 nan 8.360 nan 0.000 0.419 474 A N 4.629 127.267 122.820 -0.303 0.000 2.304 474 A HA 0.723 5.072 4.320 0.049 0.000 0.301 474 A C -0.143 177.273 177.584 -0.281 0.000 1.132 474 A CA -0.568 51.028 52.037 -0.735 0.000 0.819 474 A CB 0.263 18.685 19.000 -0.963 0.000 1.094 474 A HN 0.620 nan 8.150 nan 0.000 0.492 475 I N -1.878 118.527 120.570 -0.275 0.000 3.239 475 I HA 0.638 4.837 4.170 0.049 0.000 0.314 475 I C 0.166 176.181 176.117 -0.170 0.000 1.126 475 I CA -0.855 60.383 61.300 -0.103 0.000 0.973 475 I CB 2.104 40.068 38.000 -0.059 0.000 1.252 475 I HN 0.335 nan 8.210 nan 0.000 0.463 476 S N -0.492 115.097 115.700 -0.184 0.000 2.505 476 S HA 0.217 4.717 4.470 0.049 0.000 0.216 476 S C 0.170 174.665 174.600 -0.174 0.000 1.018 476 S CA 0.058 58.107 58.200 -0.252 0.000 0.911 476 S CB 0.119 63.105 63.200 -0.356 0.000 0.818 476 S HN 0.690 nan 8.310 nan 0.000 0.497 477 E N 0.201 120.340 120.200 -0.103 0.000 2.275 477 E HA 0.414 4.793 4.350 0.049 0.000 0.270 477 E C -2.067 174.544 176.600 0.019 0.000 0.882 477 E CA -0.651 55.715 56.400 -0.057 0.000 0.758 477 E CB 1.555 31.212 29.700 -0.072 0.000 1.195 477 E HN 0.222 nan 8.360 nan 0.000 0.419 478 Y N 3.291 123.528 120.300 -0.105 0.000 2.376 478 Y HA 0.469 5.053 4.550 0.056 0.000 0.340 478 Y C -1.295 174.552 175.900 -0.089 0.000 0.965 478 Y CA -0.653 57.398 58.100 -0.080 0.000 1.078 478 Y CB 1.264 39.687 38.460 -0.061 0.000 1.193 478 Y HN 0.329 nan 8.280 nan 0.000 0.452 479 K N 4.227 124.161 120.400 -0.777 0.000 2.292 479 K HA 0.462 4.811 4.320 0.049 0.000 0.257 479 K C -0.476 175.628 176.600 -0.826 0.000 0.940 479 K CA -0.885 55.034 56.287 -0.612 0.000 0.811 479 K CB 1.799 34.098 32.500 -0.335 0.000 1.120 479 K HN 0.798 nan 8.250 nan 0.000 0.428 480 S N 0.601 115.991 115.700 -0.517 0.000 2.661 480 S HA 0.295 4.795 4.470 0.049 0.000 0.265 480 S C 0.428 174.954 174.600 -0.125 0.000 1.225 480 S CA -0.871 57.145 58.200 -0.307 0.000 0.986 480 S CB 0.756 63.717 63.200 -0.398 0.000 1.008 480 S HN 0.245 nan 8.310 nan 0.000 0.565 481 V N 1.278 121.226 119.914 0.056 0.000 2.715 481 V HA 0.221 4.371 4.120 0.049 0.000 0.299 481 V C 0.184 176.250 176.094 -0.046 0.000 1.054 481 V CA -0.258 62.013 62.300 -0.048 0.000 1.077 481 V CB 0.268 32.015 31.823 -0.126 0.000 0.972 481 V HN 0.684 nan 8.190 nan 0.000 0.484 482 I N 5.008 125.497 120.570 -0.136 0.000 2.315 482 I HA 0.260 4.459 4.170 0.049 0.000 0.291 482 I C -0.924 175.106 176.117 -0.146 0.000 1.006 482 I CA -0.341 60.952 61.300 -0.011 0.000 1.265 482 I CB 0.577 38.590 38.000 0.022 0.000 1.387 482 I HN 0.509 nan 8.210 nan 0.000 0.475 483 Y N 6.387 126.825 120.300 0.230 0.000 2.594 483 Y HA 0.171 4.749 4.550 0.047 0.000 0.342 483 Y C 0.170 176.172 175.900 0.171 0.000 1.010 483 Y CA -0.726 57.470 58.100 0.161 0.000 1.270 483 Y CB -0.099 38.397 38.460 0.060 0.000 1.125 483 Y HN 0.392 nan 8.280 nan 0.000 0.513 484 Y N 3.724 124.113 120.300 0.149 0.000 2.944 484 Y HA -0.229 4.350 4.550 0.048 0.000 0.340 484 Y C 1.134 177.105 175.900 0.119 0.000 1.275 484 Y CA 0.296 58.462 58.100 0.109 0.000 1.590 484 Y CB 0.201 38.706 38.460 0.074 0.000 1.218 484 Y HN 0.731 nan 8.280 nan 0.000 0.576 485 Q N 1.847 121.410 119.800 -0.395 0.000 2.378 485 Q HA -0.214 4.155 4.340 0.049 0.000 0.296 485 Q C -0.972 174.972 176.000 -0.093 0.000 1.209 485 Q CA 0.795 56.399 55.803 -0.332 0.000 0.910 485 Q CB -1.370 27.018 28.738 -0.582 0.000 1.240 485 Q HN 0.390 nan 8.270 nan 0.000 0.499 486 V N 0.740 120.665 119.914 0.019 0.000 2.328 486 V HA 0.078 4.227 4.120 0.049 0.000 0.278 486 V C 0.974 177.101 176.094 0.055 0.000 1.021 486 V CA -0.203 62.121 62.300 0.040 0.000 0.838 486 V CB 1.586 33.451 31.823 0.070 0.000 0.999 486 V HN 0.141 nan 8.190 nan 0.000 0.447 487 K N 3.093 123.512 120.400 0.032 0.000 2.147 487 K HA -0.036 4.314 4.320 0.049 0.000 0.205 487 K C 0.860 177.508 176.600 0.080 0.000 1.049 487 K CA 1.558 57.884 56.287 0.065 0.000 0.936 487 K CB 0.099 32.609 32.500 0.017 0.000 0.722 487 K HN 0.710 nan 8.250 nan 0.000 0.446 488 Q N 0.566 120.366 119.800 -0.001 0.000 2.965 488 Q HA 0.271 4.641 4.340 0.049 0.000 0.288 488 Q C -2.511 173.390 176.000 -0.165 0.000 0.974 488 Q CA -1.978 53.787 55.803 -0.065 0.000 0.849 488 Q CB 1.619 30.309 28.738 -0.081 0.000 1.280 488 Q HN 0.013 nan 8.270 nan 0.000 0.441 489 P HA -0.002 nan 4.420 nan 0.000 0.266 489 P C -0.619 176.247 177.300 -0.723 0.000 1.195 489 P CA 0.132 62.868 63.100 -0.607 0.000 0.768 489 P CB 0.598 31.776 31.700 -0.871 0.000 0.838 490 R N 2.877 122.997 120.500 -0.635 0.000 2.564 490 R HA 0.183 4.552 4.340 0.049 0.000 0.282 490 R C 0.638 176.938 176.300 -0.002 0.000 1.573 490 R CA -0.410 55.559 56.100 -0.217 0.000 1.588 490 R CB 0.332 30.681 30.300 0.082 0.000 1.154 490 R HN 0.620 nan 8.270 nan 0.000 0.606 491 W N 0.813 122.242 121.300 0.216 0.000 2.333 491 W HA -0.112 4.576 4.660 0.048 0.000 0.316 491 W C 0.518 177.266 176.519 0.382 0.000 1.215 491 W CA 0.754 58.322 57.345 0.372 0.000 1.278 491 W CB -0.313 29.357 29.460 0.350 0.000 1.154 491 W HN 0.440 nan 8.180 nan 0.000 0.486 492 F N 1.027 121.219 119.950 0.403 0.000 3.004 492 F HA -0.259 4.295 4.527 0.045 0.000 0.264 492 F C 0.161 176.120 175.800 0.265 0.000 0.979 492 F CA 0.837 58.989 58.000 0.253 0.000 0.896 492 F CB -1.873 37.220 39.000 0.155 0.000 0.813 492 F HN -0.091 nan 8.300 nan 0.000 0.804 493 E N -0.405 120.033 120.200 0.397 0.000 2.166 493 E HA 0.546 4.925 4.350 0.049 0.000 0.275 493 E C -0.018 176.713 176.600 0.217 0.000 0.941 493 E CA -0.679 55.922 56.400 0.335 0.000 0.784 493 E CB 1.569 31.518 29.700 0.414 0.000 1.115 493 E HN 0.053 nan 8.360 nan 0.000 0.399 494 T N 1.923 116.574 114.554 0.162 0.000 2.792 494 T HA 0.442 4.822 4.350 0.049 0.000 0.280 494 T C -0.492 174.230 174.700 0.037 0.000 0.990 494 T CA -0.753 61.416 62.100 0.116 0.000 0.960 494 T CB 0.996 69.950 68.868 0.143 0.000 0.939 494 T HN 0.315 nan 8.240 nan 0.000 0.439 495 V N 0.761 120.660 119.914 -0.026 0.000 2.864 495 V HA 0.740 4.889 4.120 0.049 0.000 0.314 495 V C -0.543 175.568 176.094 0.029 0.000 1.073 495 V CA -1.259 60.977 62.300 -0.106 0.000 0.956 495 V CB 2.021 33.591 31.823 -0.422 0.000 1.023 495 V HN 0.785 nan 8.190 nan 0.000 0.435 496 K N 2.295 122.722 120.400 0.045 0.000 2.240 496 K HA 0.685 5.034 4.320 0.049 0.000 0.271 496 K C -1.396 175.206 176.600 0.004 0.000 1.018 496 K CA -0.558 55.689 56.287 -0.066 0.000 0.874 496 K CB 1.737 34.189 32.500 -0.080 0.000 1.098 496 K HN 0.723 nan 8.250 nan 0.000 0.458 497 V N 3.353 123.220 119.914 -0.079 0.000 2.370 497 V HA 0.499 4.648 4.120 0.049 0.000 0.279 497 V C -0.338 175.744 176.094 -0.020 0.000 1.029 497 V CA -0.735 61.563 62.300 -0.004 0.000 0.870 497 V CB 1.151 32.953 31.823 -0.035 0.000 0.984 497 V HN 0.880 nan 8.190 nan 0.000 0.451 498 A N 7.720 130.603 122.820 0.105 0.000 2.323 498 A HA 0.858 5.207 4.320 0.049 0.000 0.305 498 A C -0.588 177.040 177.584 0.074 0.000 1.275 498 A CA -0.476 51.582 52.037 0.035 0.000 0.804 498 A CB 0.463 19.429 19.000 -0.057 0.000 1.152 498 A HN 0.860 nan 8.150 nan 0.000 0.487 499 I N -0.076 120.502 120.570 0.014 0.000 2.608 499 I HA 0.588 4.787 4.170 0.049 0.000 0.295 499 I C -2.957 173.159 176.117 -0.001 0.000 1.049 499 I CA -3.040 58.266 61.300 0.010 0.000 1.063 499 I CB 2.217 40.213 38.000 -0.007 0.000 1.248 499 I HN 0.180 nan 8.210 nan 0.000 0.424 500 P HA -0.007 nan 4.420 nan 0.000 0.264 500 P C 1.366 178.663 177.300 -0.005 0.000 1.183 500 P CA -0.240 62.859 63.100 -0.002 0.000 0.763 500 P CB 0.393 32.093 31.700 -0.000 0.000 0.807 501 I N 2.824 123.391 120.570 -0.005 0.000 2.623 501 I HA -0.225 3.974 4.170 0.049 0.000 0.261 501 I C 1.117 177.233 176.117 -0.002 0.000 1.204 501 I CA 1.833 63.131 61.300 -0.003 0.000 1.444 501 I CB -1.653 36.346 38.000 -0.002 0.000 1.094 501 I HN 0.427 nan 8.210 nan 0.000 0.451 502 E N 1.054 121.252 120.200 -0.003 0.000 2.358 502 E HA -0.088 4.292 4.350 0.049 0.000 0.195 502 E C 0.701 177.298 176.600 -0.005 0.000 1.010 502 E CA 0.840 57.237 56.400 -0.004 0.000 0.856 502 E CB -0.197 29.500 29.700 -0.005 0.000 0.795 502 E HN 0.499 nan 8.360 nan 0.000 0.504 503 D N 0.456 120.853 120.400 -0.005 0.000 2.469 503 D HA 0.081 4.751 4.640 0.049 0.000 0.215 503 D C 1.406 177.705 176.300 -0.001 0.000 1.154 503 D CA -0.000 53.996 54.000 -0.007 0.000 0.832 503 D CB 1.110 41.902 40.800 -0.014 0.000 1.008 503 D HN 0.062 nan 8.370 nan 0.000 0.506 504 V N 2.491 122.408 119.914 0.004 0.000 2.379 504 V HA -0.197 3.953 4.120 0.049 0.000 0.245 504 V C 2.400 178.510 176.094 0.027 0.000 1.044 504 V CA 1.647 63.956 62.300 0.014 0.000 1.036 504 V CB -0.437 31.395 31.823 0.014 0.000 0.664 504 V HN 0.350 nan 8.190 nan 0.000 0.453 505 N N 2.326 121.038 118.700 0.019 0.000 2.453 505 N HA -0.220 4.549 4.740 0.049 0.000 0.183 505 N C 1.729 177.254 175.510 0.026 0.000 1.041 505 N CA 1.519 54.581 53.050 0.019 0.000 0.900 505 N CB -0.289 38.196 38.487 -0.002 0.000 0.961 505 N HN 0.700 nan 8.380 nan 0.000 0.443 506 R N -0.837 119.679 120.500 0.026 0.000 2.334 506 R HA 0.343 4.712 4.340 0.049 0.000 0.216 506 R C 0.048 176.393 176.300 0.075 0.000 0.905 506 R CA -0.376 55.746 56.100 0.038 0.000 1.064 506 R CB 0.189 30.498 30.300 0.015 0.000 1.046 506 R HN -0.073 nan 8.270 nan 0.000 0.508 507 S N 0.516 116.260 115.700 0.073 0.000 2.638 507 S HA 0.427 4.927 4.470 0.049 0.000 0.298 507 S C -0.945 173.758 174.600 0.172 0.000 1.111 507 S CA -0.784 57.457 58.200 0.069 0.000 1.027 507 S CB 1.153 64.352 63.200 -0.002 0.000 1.064 507 S HN 0.640 nan 8.310 nan 0.000 0.525 508 H N -1.457 117.688 119.070 0.126 0.000 3.017 508 H HA 0.668 5.253 4.556 0.049 0.000 0.346 508 H C -1.681 173.736 175.328 0.148 0.000 1.286 508 H CA -1.102 55.053 56.048 0.177 0.000 1.120 508 H CB 0.182 30.119 29.762 0.291 0.000 1.860 508 H HN 0.401 nan 8.280 nan 0.000 0.542 509 L N 1.513 122.889 121.223 0.255 0.000 2.307 509 L HA 0.536 4.906 4.340 0.049 0.000 0.282 509 L C 0.188 177.102 176.870 0.072 0.000 1.051 509 L CA -0.647 54.200 54.840 0.012 0.000 0.804 509 L CB 1.396 43.434 42.059 -0.034 0.000 1.197 509 L HN 0.616 nan 8.230 nan 0.000 0.431 510 R N 2.548 122.930 120.500 -0.198 0.000 2.437 510 R HA 0.555 4.924 4.340 0.049 0.000 0.310 510 R C -1.697 174.299 176.300 -0.506 0.000 0.955 510 R CA -0.433 55.583 56.100 -0.141 0.000 0.851 510 R CB 1.022 31.301 30.300 -0.035 0.000 1.161 510 R HN 0.335 nan 8.270 nan 0.000 0.446 511 F N 2.554 122.461 119.950 -0.072 0.000 2.427 511 F HA 0.357 4.911 4.527 0.046 0.000 0.348 511 F C -0.083 175.380 175.800 -0.561 0.000 1.125 511 F CA -0.538 57.255 58.000 -0.344 0.000 0.989 511 F CB 2.387 41.178 39.000 -0.348 0.000 1.165 511 F HN 0.344 nan 8.300 nan 0.000 0.442 512 T N 3.187 117.436 114.554 -0.509 0.000 2.824 512 T HA 0.608 4.987 4.350 0.049 0.000 0.280 512 T C -0.809 173.432 174.700 -0.766 0.000 0.995 512 T CA -0.562 61.257 62.100 -0.469 0.000 1.009 512 T CB 0.897 69.607 68.868 -0.265 0.000 0.955 512 T HN 0.138 nan 8.240 nan 0.000 0.452 513 F N 1.645 121.357 119.950 -0.397 0.000 2.469 513 F HA 0.691 5.247 4.527 0.049 0.000 0.332 513 F C 0.645 176.166 175.800 -0.465 0.000 1.103 513 F CA -1.005 56.677 58.000 -0.530 0.000 0.979 513 F CB 1.736 40.222 39.000 -0.857 0.000 1.137 513 F HN 0.293 nan 8.300 nan 0.000 0.463 514 R N 0.908 121.470 120.500 0.105 0.000 2.771 514 R HA 0.399 4.768 4.340 0.049 0.000 0.274 514 R C -1.860 174.699 176.300 0.433 0.000 0.987 514 R CA -1.051 55.239 56.100 0.317 0.000 0.908 514 R CB 1.781 32.145 30.300 0.106 0.000 1.213 514 R HN 0.799 nan 8.270 nan 0.000 0.468 515 H N 2.525 121.755 119.070 0.267 0.000 2.476 515 H HA 0.437 5.022 4.556 0.049 0.000 0.328 515 H C -1.061 174.308 175.328 0.068 0.000 1.073 515 H CA -0.483 55.620 56.048 0.091 0.000 1.229 515 H CB 0.773 30.499 29.762 -0.061 0.000 1.432 515 H HN 0.242 nan 8.280 nan 0.000 0.477 516 R N 2.910 123.135 120.500 -0.458 0.000 2.562 516 R HA 0.184 4.553 4.340 0.049 0.000 0.298 516 R C 0.474 176.498 176.300 -0.460 0.000 0.961 516 R CA -0.183 55.704 56.100 -0.355 0.000 0.881 516 R CB 1.668 31.890 30.300 -0.130 0.000 1.159 516 R HN 0.892 nan 8.270 nan 0.000 0.450 517 S N -0.304 115.227 115.700 -0.282 0.000 2.503 517 S HA -0.040 4.459 4.470 0.049 0.000 0.217 517 S C 0.384 174.981 174.600 -0.005 0.000 0.999 517 S CA -0.005 58.133 58.200 -0.105 0.000 0.914 517 S CB 0.113 63.301 63.200 -0.020 0.000 0.782 517 S HN 0.549 nan 8.310 nan 0.000 0.520 518 S N 1.602 117.280 115.700 -0.036 0.000 3.549 518 S HA -0.189 4.311 4.470 0.049 0.000 0.366 518 S C -0.203 174.384 174.600 -0.022 0.000 1.012 518 S CA 0.654 58.837 58.200 -0.028 0.000 1.141 518 S CB -1.789 61.395 63.200 -0.027 0.000 0.910 518 S HN 0.816 nan 8.310 nan 0.000 0.471 519 Q N 0.309 120.103 119.800 -0.010 0.000 2.222 519 Q HA 0.300 4.669 4.340 0.049 0.000 0.252 519 Q C 0.430 176.424 176.000 -0.010 0.000 0.926 519 Q CA -0.845 54.956 55.803 -0.004 0.000 0.899 519 Q CB 0.665 29.411 28.738 0.013 0.000 1.250 519 Q HN 0.215 nan 8.270 nan 0.000 0.441 520 D N 0.505 120.898 120.400 -0.012 0.000 2.378 520 D HA -0.017 4.653 4.640 0.049 0.000 0.227 520 D C -0.336 175.960 176.300 -0.005 0.000 1.012 520 D CA 0.577 54.570 54.000 -0.012 0.000 0.905 520 D CB 0.327 41.119 40.800 -0.013 0.000 0.895 520 D HN 0.215 nan 8.370 nan 0.000 0.532 521 S N 0.872 116.571 115.700 -0.001 0.000 2.474 521 S HA 0.166 4.665 4.470 0.049 0.000 0.321 521 S C 0.052 174.656 174.600 0.006 0.000 1.080 521 S CA -0.838 57.365 58.200 0.004 0.000 1.106 521 S CB 2.390 65.596 63.200 0.009 0.000 0.984 521 S HN 0.066 nan 8.310 nan 0.000 0.464 522 K N 3.030 123.433 120.400 0.005 0.000 2.339 522 K HA 0.107 4.457 4.320 0.049 0.000 0.286 522 K C -0.017 176.590 176.600 0.012 0.000 1.050 522 K CA 0.066 56.357 56.287 0.006 0.000 0.956 522 K CB 0.373 32.876 32.500 0.004 0.000 0.990 522 K HN 0.818 nan 8.250 nan 0.000 0.475 523 D N 3.320 123.730 120.400 0.017 0.000 2.548 523 D HA -0.049 4.620 4.640 0.049 0.000 0.223 523 D C -0.438 175.879 176.300 0.028 0.000 1.346 523 D CA -0.087 53.926 54.000 0.022 0.000 1.318 523 D CB 0.099 40.916 40.800 0.028 0.000 1.669 523 D HN 0.397 nan 8.370 nan 0.000 0.416 524 K N 0.965 121.387 120.400 0.036 0.000 2.183 524 K HA 0.383 4.732 4.320 0.049 0.000 0.274 524 K C -0.209 176.414 176.600 0.039 0.000 1.009 524 K CA -0.342 55.974 56.287 0.047 0.000 0.888 524 K CB 1.549 34.098 32.500 0.081 0.000 1.078 524 K HN -0.150 nan 8.250 nan 0.000 0.459 525 S N 3.712 119.435 115.700 0.039 0.000 2.871 525 S HA 0.007 4.506 4.470 0.049 0.000 0.254 525 S C -0.896 173.732 174.600 0.045 0.000 1.088 525 S CA -0.136 58.084 58.200 0.033 0.000 1.166 525 S CB -0.631 62.587 63.200 0.029 0.000 0.826 525 S HN 0.669 nan 8.310 nan 0.000 0.471 526 E N 1.786 122.021 120.200 0.058 0.000 0.853 526 E HA -0.217 4.162 4.350 0.049 0.000 0.299 526 E C 0.066 176.719 176.600 0.088 0.000 0.552 526 E CA 0.450 56.900 56.400 0.083 0.000 1.062 526 E CB -0.277 29.441 29.700 0.030 0.000 0.733 526 E HN 0.087 nan 8.360 nan 0.000 0.318 527 K N 1.853 122.320 120.400 0.111 0.000 2.211 527 K HA 0.438 4.787 4.320 0.049 0.000 0.237 527 K C -0.250 176.446 176.600 0.160 0.000 1.002 527 K CA -1.074 55.274 56.287 0.103 0.000 0.885 527 K CB 0.910 33.456 32.500 0.077 0.000 1.136 527 K HN 0.264 nan 8.250 nan 0.000 0.448 528 I N 4.158 124.792 120.570 0.107 0.000 2.821 528 I HA -0.091 4.109 4.170 0.049 0.000 0.294 528 I C 0.671 176.885 176.117 0.162 0.000 1.210 528 I CA 0.623 61.975 61.300 0.086 0.000 1.430 528 I CB 0.038 38.038 38.000 0.001 0.000 1.356 528 I HN 0.639 nan 8.210 nan 0.000 0.563 529 F N 4.692 124.693 119.950 0.084 0.000 2.712 529 F HA 0.714 5.270 4.527 0.050 0.000 0.297 529 F C 0.616 176.484 175.800 0.113 0.000 1.114 529 F CA -0.135 57.915 58.000 0.083 0.000 1.305 529 F CB 0.017 39.057 39.000 0.067 0.000 1.086 529 F HN 0.337 nan 8.300 nan 0.000 0.599 530 A N 0.889 123.418 122.820 -0.484 0.000 2.593 530 A HA 0.798 5.147 4.320 0.049 0.000 0.290 530 A C -2.070 175.514 177.584 0.002 0.000 1.126 530 A CA -0.711 51.201 52.037 -0.208 0.000 0.695 530 A CB 1.637 20.446 19.000 -0.319 0.000 1.290 530 A HN 0.470 nan 8.150 nan 0.000 0.414 531 L N -0.370 120.938 121.223 0.142 0.000 2.506 531 L HA 0.874 5.244 4.340 0.049 0.000 0.257 531 L C -0.748 176.299 176.870 0.295 0.000 0.964 531 L CA -0.322 54.622 54.840 0.173 0.000 0.836 531 L CB 1.973 44.030 42.059 -0.002 0.000 1.384 531 L HN 1.579 nan 8.230 nan 0.000 0.410 532 A N 2.694 125.731 122.820 0.361 0.000 2.556 532 A HA 0.946 5.295 4.320 0.049 0.000 0.294 532 A C -1.538 176.387 177.584 0.567 0.000 1.091 532 A CA -0.347 51.961 52.037 0.452 0.000 0.704 532 A CB 1.637 20.922 19.000 0.474 0.000 1.300 532 A HN 1.011 nan 8.150 nan 0.000 0.406 533 F N -1.281 118.858 119.950 0.314 0.000 2.773 533 F HA 0.811 5.367 4.527 0.048 0.000 0.314 533 F C -1.595 174.388 175.800 0.306 0.000 1.160 533 F CA -1.252 56.936 58.000 0.314 0.000 0.920 533 F CB 1.204 40.231 39.000 0.046 0.000 1.323 533 F HN 0.894 nan 8.300 nan 0.000 0.457 534 V N 1.939 121.992 119.914 0.231 0.000 2.817 534 V HA 0.471 4.621 4.120 0.049 0.000 0.303 534 V C -1.360 174.883 176.094 0.249 0.000 1.151 534 V CA -0.926 61.399 62.300 0.042 0.000 0.929 534 V CB 2.322 34.140 31.823 -0.008 0.000 1.030 534 V HN 0.876 nan 8.190 nan 0.000 0.427 535 K N 5.504 126.032 120.400 0.213 0.000 2.249 535 K HA 0.451 4.801 4.320 0.049 0.000 0.280 535 K C 0.740 177.436 176.600 0.161 0.000 1.033 535 K CA -0.421 56.026 56.287 0.268 0.000 0.946 535 K CB 1.687 34.348 32.500 0.269 0.000 1.005 535 K HN 0.620 nan 8.250 nan 0.000 0.469 536 L N 1.617 122.935 121.223 0.158 0.000 2.072 536 L HA 0.008 4.378 4.340 0.049 0.000 0.205 536 L C 1.208 178.133 176.870 0.092 0.000 1.079 536 L CA 1.001 55.900 54.840 0.099 0.000 0.752 536 L CB -0.042 42.066 42.059 0.081 0.000 0.906 536 L HN 0.636 nan 8.230 nan 0.000 0.436 537 M N -0.305 119.357 119.600 0.104 0.000 2.423 537 M HA 0.363 4.872 4.480 0.049 0.000 0.335 537 M C -0.301 176.077 176.300 0.129 0.000 1.177 537 M CA -0.368 54.987 55.300 0.092 0.000 1.038 537 M CB 1.681 34.317 32.600 0.060 0.000 1.641 537 M HN -0.073 nan 8.290 nan 0.000 0.455 538 R N 1.555 122.134 120.500 0.130 0.000 2.553 538 R HA 0.240 4.610 4.340 0.049 0.000 0.263 538 R C -0.399 176.035 176.300 0.224 0.000 1.066 538 R CA -0.472 55.743 56.100 0.192 0.000 1.135 538 R CB 0.437 30.824 30.300 0.145 0.000 1.148 538 R HN 0.650 nan 8.270 nan 0.000 0.558 539 Y N 0.479 120.808 120.300 0.047 0.000 2.584 539 Y HA -0.029 4.549 4.550 0.048 0.000 0.317 539 Y C 0.004 175.925 175.900 0.034 0.000 1.208 539 Y CA 0.668 58.791 58.100 0.040 0.000 1.299 539 Y CB -0.209 38.274 38.460 0.038 0.000 1.047 539 Y HN 0.570 nan 8.280 nan 0.000 0.506 540 D N -2.109 118.388 120.400 0.160 0.000 2.501 540 D HA 0.241 4.910 4.640 0.049 0.000 0.226 540 D C 1.672 178.011 176.300 0.065 0.000 1.198 540 D CA 0.510 54.569 54.000 0.100 0.000 0.830 540 D CB 0.219 41.074 40.800 0.092 0.000 1.014 540 D HN 0.161 nan 8.370 nan 0.000 0.496 541 G N 0.689 109.519 108.800 0.050 0.000 2.219 541 G HA2 -0.324 3.666 3.960 0.049 0.000 0.271 541 G HA3 -0.324 3.666 3.960 0.049 0.000 0.271 541 G C 0.459 175.382 174.900 0.039 0.000 0.991 541 G CA 0.859 45.977 45.100 0.030 0.000 0.685 541 G HN 0.376 nan 8.290 nan 0.000 0.531 542 T N 0.735 115.322 114.554 0.055 0.000 2.795 542 T HA 0.538 4.918 4.350 0.049 0.000 0.282 542 T C 0.638 175.376 174.700 0.064 0.000 0.980 542 T CA 0.350 62.483 62.100 0.055 0.000 1.012 542 T CB 1.839 70.741 68.868 0.058 0.000 0.936 542 T HN 0.316 nan 8.240 nan 0.000 0.457 543 T N 2.217 116.805 114.554 0.057 0.000 2.663 543 T HA 0.154 4.533 4.350 0.049 0.000 0.325 543 T C 0.383 175.128 174.700 0.076 0.000 1.059 543 T CA -0.610 61.527 62.100 0.061 0.000 1.039 543 T CB 0.022 68.921 68.868 0.051 0.000 0.996 543 T HN 0.406 nan 8.240 nan 0.000 0.539 544 L N 2.897 124.167 121.223 0.079 0.000 2.490 544 L HA 0.252 4.621 4.340 0.049 0.000 0.274 544 L C 0.819 177.767 176.870 0.129 0.000 1.201 544 L CA 0.437 55.334 54.840 0.095 0.000 0.869 544 L CB 0.122 42.212 42.059 0.053 0.000 1.123 544 L HN 0.601 nan 8.230 nan 0.000 0.484 545 R N 3.449 124.055 120.500 0.177 0.000 2.401 545 R HA 0.063 4.432 4.340 0.049 0.000 0.299 545 R C -0.630 175.778 176.300 0.180 0.000 1.064 545 R CA -0.641 55.551 56.100 0.153 0.000 1.000 545 R CB 0.139 30.511 30.300 0.120 0.000 0.973 545 R HN 0.675 nan 8.270 nan 0.000 0.438 546 D N 2.430 122.899 120.400 0.115 0.000 2.449 546 D HA 0.269 4.939 4.640 0.049 0.000 0.236 546 D C 0.729 177.054 176.300 0.042 0.000 1.149 546 D CA 1.536 55.599 54.000 0.105 0.000 0.878 546 D CB 1.126 41.971 40.800 0.075 0.000 1.198 546 D HN 0.804 nan 8.370 nan 0.000 0.446 547 G N 1.331 110.152 108.800 0.035 0.000 2.331 547 G HA2 -0.077 3.912 3.960 0.049 0.000 0.479 547 G HA3 -0.077 3.912 3.960 0.049 0.000 0.479 547 G C -0.946 173.866 174.900 -0.147 0.000 1.262 547 G CA -0.918 44.143 45.100 -0.066 0.000 1.029 547 G HN 0.427 nan 8.290 nan 0.000 0.487 548 E N -0.080 119.994 120.200 -0.209 0.000 2.349 548 E HA 0.535 4.914 4.350 0.049 0.000 0.265 548 E C -0.752 175.575 176.600 -0.455 0.000 1.064 548 E CA -0.125 56.148 56.400 -0.211 0.000 0.886 548 E CB 0.771 30.385 29.700 -0.144 0.000 1.036 548 E HN 0.485 nan 8.360 nan 0.000 0.413 549 H N 0.322 119.327 119.070 -0.108 0.000 2.782 549 H HA 0.170 4.754 4.556 0.046 0.000 0.347 549 H C -1.111 174.121 175.328 -0.161 0.000 1.038 549 H CA -0.586 55.396 56.048 -0.109 0.000 1.255 549 H CB 1.257 30.966 29.762 -0.087 0.000 1.623 549 H HN 0.288 nan 8.280 nan 0.000 0.525 550 D N 3.847 124.221 120.400 -0.043 0.000 2.500 550 D HA 0.094 4.764 4.640 0.049 0.000 0.219 550 D C -0.385 175.878 176.300 -0.061 0.000 1.137 550 D CA -0.393 53.556 54.000 -0.085 0.000 0.946 550 D CB 0.509 41.259 40.800 -0.084 0.000 1.022 550 D HN 0.229 nan 8.370 nan 0.000 0.518 551 L N 3.001 124.189 121.223 -0.059 0.000 2.439 551 L HA 0.219 4.588 4.340 0.049 0.000 0.269 551 L C 0.769 177.620 176.870 -0.030 0.000 1.179 551 L CA 0.002 54.836 54.840 -0.011 0.000 0.828 551 L CB 0.530 42.659 42.059 0.117 0.000 1.106 551 L HN 0.245 nan 8.230 nan 0.000 0.467 552 I N 2.774 123.276 120.570 -0.113 0.000 2.441 552 I HA 0.143 4.342 4.170 0.049 0.000 0.287 552 I C -0.281 175.671 176.117 -0.274 0.000 1.049 552 I CA -0.510 60.626 61.300 -0.273 0.000 1.381 552 I CB 1.019 38.725 38.000 -0.490 0.000 1.409 552 I HN 0.141 nan 8.210 nan 0.000 0.523 553 V N 7.731 127.494 119.914 -0.252 0.000 2.334 553 V HA 0.194 4.343 4.120 0.049 0.000 0.267 553 V C -0.434 175.565 176.094 -0.157 0.000 1.040 553 V CA -0.453 61.759 62.300 -0.148 0.000 0.866 553 V CB 0.056 31.783 31.823 -0.160 0.000 1.019 553 V HN 0.369 nan 8.190 nan 0.000 0.468 554 Y N 3.888 124.232 120.300 0.073 0.000 2.334 554 Y HA 0.575 5.154 4.550 0.048 0.000 0.328 554 Y C 0.578 176.516 175.900 0.063 0.000 1.130 554 Y CA -0.560 57.586 58.100 0.077 0.000 1.163 554 Y CB 1.334 39.855 38.460 0.102 0.000 1.207 554 Y HN 0.476 nan 8.280 nan 0.000 0.471 555 K N 1.806 122.358 120.400 0.252 0.000 2.385 555 K HA 0.950 5.300 4.320 0.049 0.000 0.248 555 K C -1.200 175.490 176.600 0.150 0.000 0.955 555 K CA -1.037 55.357 56.287 0.177 0.000 0.816 555 K CB 2.595 35.198 32.500 0.173 0.000 1.250 555 K HN 0.741 nan 8.250 nan 0.000 0.434 556 A N 1.194 124.084 122.820 0.117 0.000 2.415 556 A HA 0.230 4.579 4.320 0.049 0.000 0.294 556 A C -1.538 176.091 177.584 0.074 0.000 1.019 556 A CA -0.893 51.194 52.037 0.085 0.000 0.603 556 A CB 0.494 19.534 19.000 0.066 0.000 1.382 556 A HN 0.687 nan 8.150 nan 0.000 0.483 557 E N 0.406 120.640 120.200 0.055 0.000 2.415 557 E HA 0.330 4.710 4.350 0.049 0.000 0.262 557 E C 1.593 178.218 176.600 0.042 0.000 1.038 557 E CA 0.320 56.750 56.400 0.049 0.000 0.921 557 E CB 0.870 30.591 29.700 0.035 0.000 0.950 557 E HN 0.966 nan 8.360 nan 0.000 0.438 558 A N 4.753 127.599 122.820 0.043 0.000 1.879 558 A HA -0.389 3.961 4.320 0.049 0.000 0.222 558 A C 1.940 179.535 177.584 0.018 0.000 1.368 558 A CA 2.958 55.015 52.037 0.033 0.000 0.707 558 A CB -0.877 18.141 19.000 0.031 0.000 0.846 558 A HN 0.845 nan 8.150 nan 0.000 0.468 559 K N -1.002 119.405 120.400 0.012 0.000 2.032 559 K HA -0.247 4.103 4.320 0.049 0.000 0.209 559 K C 1.934 178.533 176.600 -0.001 0.000 1.048 559 K CA 1.931 58.219 56.287 0.002 0.000 0.927 559 K CB -0.286 32.214 32.500 0.000 0.000 0.712 559 K HN 0.280 nan 8.250 nan 0.000 0.441 560 K N 1.170 121.572 120.400 0.004 0.000 2.209 560 K HA -0.092 4.257 4.320 0.049 0.000 0.204 560 K C 1.912 178.519 176.600 0.013 0.000 1.048 560 K CA 0.922 57.209 56.287 0.000 0.000 0.940 560 K CB -0.406 32.097 32.500 0.005 0.000 0.729 560 K HN 0.256 nan 8.250 nan 0.000 0.451 561 L N 1.415 122.653 121.223 0.024 0.000 2.141 561 L HA -0.050 4.319 4.340 0.049 0.000 0.209 561 L C 0.818 177.719 176.870 0.051 0.000 1.094 561 L CA 1.781 56.642 54.840 0.036 0.000 0.763 561 L CB -0.373 41.702 42.059 0.026 0.000 0.908 561 L HN 0.265 nan 8.230 nan 0.000 0.437 562 E N -1.230 118.984 120.200 0.024 0.000 2.368 562 E HA 0.013 4.393 4.350 0.049 0.000 0.188 562 E C -0.297 176.304 176.600 0.001 0.000 1.061 562 E CA -0.086 56.322 56.400 0.013 0.000 0.933 562 E CB -0.034 29.637 29.700 -0.048 0.000 1.091 562 E HN 0.296 nan 8.360 nan 0.000 0.458 563 D N 0.367 120.762 120.400 -0.010 0.000 2.456 563 D HA 0.209 4.878 4.640 0.049 0.000 0.219 563 D C 0.950 176.972 176.300 -0.463 0.000 1.126 563 D CA -0.156 53.751 54.000 -0.156 0.000 0.890 563 D CB 0.824 41.550 40.800 -0.124 0.000 1.025 563 D HN 0.102 nan 8.370 nan 0.000 0.511 564 A N 3.706 126.167 122.820 -0.598 0.000 1.986 564 A HA -0.141 4.208 4.320 0.049 0.000 0.220 564 A C 2.182 179.265 177.584 -0.835 0.000 1.171 564 A CA 1.796 53.164 52.037 -1.114 0.000 0.640 564 A CB -0.586 18.135 19.000 -0.465 0.000 0.811 564 A HN 0.626 nan 8.150 nan 0.000 0.451 565 A N -1.142 121.407 122.820 -0.451 0.000 1.978 565 A HA -0.058 4.292 4.320 0.049 0.000 0.220 565 A C 2.255 179.653 177.584 -0.311 0.000 1.170 565 A CA 2.292 54.149 52.037 -0.301 0.000 0.636 565 A CB -0.929 17.961 19.000 -0.183 0.000 0.810 565 A HN 0.467 nan 8.150 nan 0.000 0.448 566 T N -0.797 113.544 114.554 -0.356 0.000 2.671 566 T HA -0.056 4.323 4.350 0.049 0.000 0.250 566 T C 1.836 176.352 174.700 -0.307 0.000 1.068 566 T CA 1.487 63.430 62.100 -0.263 0.000 1.177 566 T CB -0.753 68.009 68.868 -0.177 0.000 0.876 566 T HN 0.749 nan 8.240 nan 0.000 0.405 567 Y N 1.609 121.690 120.300 -0.366 0.000 2.315 567 Y HA 0.052 4.631 4.550 0.048 0.000 0.288 567 Y C 2.030 177.568 175.900 -0.603 0.000 1.154 567 Y CA 0.617 58.402 58.100 -0.525 0.000 1.229 567 Y CB -1.107 36.958 38.460 -0.659 0.000 0.980 567 Y HN 0.077 nan 8.280 nan 0.000 0.540 568 L N 0.271 121.049 121.223 -0.740 0.000 2.261 568 L HA -0.185 4.184 4.340 0.049 0.000 0.216 568 L C 1.894 178.722 176.870 -0.070 0.000 1.114 568 L CA 1.423 55.999 54.840 -0.441 0.000 0.777 568 L CB -0.443 41.342 42.059 -0.457 0.000 0.910 568 L HN 0.317 nan 8.230 nan 0.000 0.440 569 S N -0.661 114.986 115.700 -0.088 0.000 2.575 569 S HA 0.237 4.736 4.470 0.049 0.000 0.215 569 S C 0.663 175.294 174.600 0.052 0.000 0.966 569 S CA 0.073 58.272 58.200 -0.001 0.000 0.911 569 S CB 0.072 63.248 63.200 -0.039 0.000 0.780 569 S HN 0.163 nan 8.310 nan 0.000 0.514 570 L N 1.345 122.633 121.223 0.109 0.000 2.332 570 L HA 0.480 4.850 4.340 0.049 0.000 0.269 570 L C -2.623 174.437 176.870 0.316 0.000 1.016 570 L CA -2.879 52.060 54.840 0.165 0.000 0.809 570 L CB 0.193 42.278 42.059 0.043 0.000 1.280 570 L HN -0.221 nan 8.230 nan 0.000 0.447 571 P HA -0.036 nan 4.420 nan 0.000 0.262 571 P C 0.122 177.547 177.300 0.208 0.000 1.182 571 P CA 0.436 63.657 63.100 0.203 0.000 0.761 571 P CB 0.876 32.673 31.700 0.163 0.000 0.795 572 S N 1.651 117.349 115.700 -0.004 0.000 2.371 572 S HA 0.017 4.516 4.470 0.049 0.000 0.219 572 S C 0.828 175.304 174.600 -0.208 0.000 1.040 572 S CA 1.286 59.279 58.200 -0.346 0.000 0.958 572 S CB -0.266 62.707 63.200 -0.379 0.000 0.860 572 S HN 0.681 nan 8.310 nan 0.000 0.487 573 T N -1.023 113.477 114.554 -0.089 0.000 2.937 573 T HA 0.496 4.875 4.350 0.049 0.000 0.283 573 T C 0.470 175.146 174.700 -0.041 0.000 1.012 573 T CA -0.758 61.311 62.100 -0.051 0.000 0.997 573 T CB 1.287 70.159 68.868 0.006 0.000 1.136 573 T HN 0.070 nan 8.240 nan 0.000 0.551 574 K N -0.060 120.312 120.400 -0.047 0.000 2.296 574 K HA 0.138 4.487 4.320 0.049 0.000 0.200 574 K C 2.395 178.977 176.600 -0.030 0.000 1.048 574 K CA 0.791 57.050 56.287 -0.047 0.000 0.966 574 K CB -0.329 32.135 32.500 -0.061 0.000 0.754 574 K HN 0.681 nan 8.250 nan 0.000 0.466 575 A N 1.514 124.319 122.820 -0.024 0.000 1.969 575 A HA -0.171 4.178 4.320 0.049 0.000 0.218 575 A C 1.787 179.367 177.584 -0.008 0.000 1.169 575 A CA 1.309 53.336 52.037 -0.017 0.000 0.635 575 A CB -0.179 18.812 19.000 -0.015 0.000 0.810 575 A HN 0.258 nan 8.150 nan 0.000 0.445 576 E N -0.808 119.390 120.200 -0.003 0.000 2.076 576 E HA -0.101 4.278 4.350 0.049 0.000 0.190 576 E C 1.932 178.537 176.600 0.008 0.000 0.979 576 E CA 0.915 57.317 56.400 0.003 0.000 0.807 576 E CB -0.218 29.487 29.700 0.008 0.000 0.761 576 E HN 0.480 nan 8.360 nan 0.000 0.454 577 L N 1.823 123.052 121.223 0.010 0.000 2.042 577 L HA -0.221 4.148 4.340 0.049 0.000 0.210 577 L C 2.183 179.058 176.870 0.009 0.000 1.076 577 L CA 1.960 56.811 54.840 0.019 0.000 0.749 577 L CB -0.288 41.775 42.059 0.008 0.000 0.893 577 L HN 0.067 nan 8.230 nan 0.000 0.432 578 E N -0.640 119.559 120.200 -0.003 0.000 2.204 578 E HA -0.253 4.127 4.350 0.049 0.000 0.194 578 E C 1.297 177.896 176.600 -0.002 0.000 0.989 578 E CA 0.699 57.096 56.400 -0.005 0.000 0.824 578 E CB -0.022 29.671 29.700 -0.012 0.000 0.756 578 E HN 0.478 nan 8.360 nan 0.000 0.477 579 E N 0.565 120.764 120.200 -0.002 0.000 2.335 579 E HA 0.063 4.442 4.350 0.049 0.000 0.191 579 E C -0.908 175.692 176.600 -0.000 0.000 1.150 579 E CA 0.278 56.676 56.400 -0.002 0.000 1.001 579 E CB 0.038 29.736 29.700 -0.004 0.000 1.127 579 E HN 0.075 nan 8.360 nan 0.000 0.462 589 M N 3.808 123.412 119.600 0.008 0.000 2.284 589 M HA 0.087 4.596 4.480 0.049 0.000 0.351 589 M C 0.957 177.270 176.300 0.022 0.000 1.443 589 M CA 0.982 56.295 55.300 0.022 0.000 1.031 589 M CB 0.237 32.857 32.600 0.034 0.000 1.893 589 M HN 0.781 nan 8.290 nan 0.000 0.456 590 Q N 0.647 120.467 119.800 0.032 0.000 2.214 590 Q HA 0.190 4.559 4.340 0.049 0.000 0.229 590 Q C -0.124 175.913 176.000 0.061 0.000 0.835 590 Q CA -0.036 55.787 55.803 0.035 0.000 0.953 590 Q CB 1.253 30.007 28.738 0.027 0.000 1.131 590 Q HN 0.735 nan 8.270 nan 0.000 0.501 591 S N 0.133 115.877 115.700 0.074 0.000 2.547 591 S HA 0.667 5.167 4.470 0.049 0.000 0.270 591 S C -2.400 172.261 174.600 0.102 0.000 1.150 591 S CA -0.598 57.659 58.200 0.096 0.000 0.850 591 S CB 1.514 64.755 63.200 0.068 0.000 1.118 591 S HN 0.106 nan 8.310 nan 0.000 0.461 592 L N 3.134 124.428 121.223 0.118 0.000 2.705 592 L HA 0.655 5.025 4.340 0.049 0.000 0.260 592 L C 0.465 177.369 176.870 0.057 0.000 0.921 592 L CA 1.228 56.127 54.840 0.098 0.000 0.948 592 L CB 1.168 43.315 42.059 0.148 0.000 1.427 592 L HN 1.281 nan 8.230 nan 0.000 0.432 593 G N 3.997 112.815 108.800 0.030 0.000 2.258 593 G HA2 -0.121 3.868 3.960 0.049 0.000 0.274 593 G HA3 -0.121 3.868 3.960 0.049 0.000 0.274 593 G C 0.846 175.746 174.900 -0.001 0.000 1.021 593 G CA 1.528 46.629 45.100 0.002 0.000 0.798 593 G HN 2.476 nan 8.290 nan 0.000 0.507 594 S N -4.941 110.771 115.700 0.020 0.000 2.857 594 S HA -0.294 4.205 4.470 0.049 0.000 0.268 594 S C 0.915 175.538 174.600 0.039 0.000 1.297 594 S CA 1.444 59.659 58.200 0.024 0.000 1.280 594 S CB -2.383 60.823 63.200 0.010 0.000 1.562 594 S HN 1.808 nan 8.310 nan 0.000 0.661 595 C N 3.060 122.386 119.300 0.045 0.000 2.435 595 C HA 0.676 5.165 4.460 0.049 0.000 0.375 595 C C 1.083 176.185 174.990 0.185 0.000 1.281 595 C CA -0.085 58.985 59.018 0.087 0.000 1.963 595 C CB 0.431 28.153 27.740 -0.030 0.000 2.490 595 C HN 0.620 nan 8.230 nan 0.000 0.557 596 T N 4.427 119.097 114.554 0.193 0.000 2.794 596 T HA 0.286 4.665 4.350 0.049 0.000 0.296 596 T C 0.145 174.974 174.700 0.215 0.000 0.949 596 T CA 0.234 62.436 62.100 0.170 0.000 1.101 596 T CB 0.064 69.005 68.868 0.123 0.000 0.905 596 T HN 0.426 nan 8.240 nan 0.000 0.516 597 I N 3.421 124.075 120.570 0.142 0.000 2.281 597 I HA 0.158 4.358 4.170 0.049 0.000 0.293 597 I C 1.016 177.123 176.117 -0.016 0.000 1.085 597 I CA -0.292 61.015 61.300 0.012 0.000 1.257 597 I CB 0.750 38.747 38.000 -0.005 0.000 1.430 597 I HN 0.536 nan 8.210 nan 0.000 0.489 598 S N 5.321 121.001 115.700 -0.033 0.000 2.584 598 S HA 0.127 4.626 4.470 0.049 0.000 0.270 598 S C 1.237 175.806 174.600 -0.052 0.000 1.346 598 S CA -0.217 57.974 58.200 -0.014 0.000 1.018 598 S CB 0.725 63.935 63.200 0.016 0.000 0.899 598 S HN 0.627 nan 8.310 nan 0.000 0.542 599 K N 1.151 121.530 120.400 -0.037 0.000 2.418 599 K HA 0.086 4.435 4.320 0.049 0.000 0.195 599 K C -0.125 176.420 176.600 -0.092 0.000 1.035 599 K CA 0.027 56.280 56.287 -0.057 0.000 1.003 599 K CB -0.174 32.302 32.500 -0.039 0.000 0.793 599 K HN 0.536 nan 8.250 nan 0.000 0.494 600 D N 1.634 121.977 120.400 -0.095 0.000 2.390 600 D HA 0.022 4.692 4.640 0.049 0.000 0.236 600 D C -0.243 175.904 176.300 -0.255 0.000 1.189 600 D CA 0.525 54.406 54.000 -0.200 0.000 0.887 600 D CB 1.093 41.812 40.800 -0.136 0.000 1.198 600 D HN -0.127 nan 8.370 nan 0.000 0.444 601 S N 0.136 115.609 115.700 -0.379 0.000 2.568 601 S HA 0.712 5.211 4.470 0.049 0.000 0.293 601 S C -1.608 172.869 174.600 -0.205 0.000 1.089 601 S CA -0.708 57.342 58.200 -0.250 0.000 0.945 601 S CB 0.672 63.752 63.200 -0.200 0.000 1.077 601 S HN 0.307 nan 8.310 nan 0.000 0.485 602 F N 2.804 122.610 119.950 -0.239 0.000 2.604 602 F HA 0.500 5.057 4.527 0.049 0.000 0.316 602 F C -1.036 174.714 175.800 -0.085 0.000 1.136 602 F CA -0.323 57.606 58.000 -0.119 0.000 0.989 602 F CB 1.639 40.593 39.000 -0.076 0.000 1.258 602 F HN 0.632 nan 8.300 nan 0.000 0.451 603 Q N 7.006 126.405 119.800 -0.668 0.000 2.375 603 Q HA 0.807 5.177 4.340 0.049 0.000 0.271 603 Q C -1.462 174.079 176.000 -0.765 0.000 1.074 603 Q CA -0.857 54.597 55.803 -0.581 0.000 0.808 603 Q CB 2.730 31.286 28.738 -0.302 0.000 1.327 603 Q HN 0.815 nan 8.270 nan 0.000 0.441 604 I N -1.714 118.541 120.570 -0.524 0.000 3.264 604 I HA 0.795 4.995 4.170 0.049 0.000 0.315 604 I C -1.123 174.935 176.117 -0.098 0.000 1.154 604 I CA -0.907 60.178 61.300 -0.358 0.000 0.962 604 I CB 2.467 40.243 38.000 -0.373 0.000 1.265 604 I HN 0.462 nan 8.210 nan 0.000 0.463 605 S N 0.691 116.392 115.700 0.002 0.000 2.548 605 S HA 0.749 5.249 4.470 0.049 0.000 0.276 605 S C -0.691 173.998 174.600 0.148 0.000 1.129 605 S CA -0.204 58.044 58.200 0.079 0.000 0.931 605 S CB 1.582 64.803 63.200 0.036 0.000 1.068 605 S HN 0.989 nan 8.310 nan 0.000 0.480 606 T N 2.038 116.717 114.554 0.209 0.000 2.924 606 T HA 0.793 5.173 4.350 0.049 0.000 0.291 606 T C -0.819 173.987 174.700 0.177 0.000 1.045 606 T CA -0.839 61.379 62.100 0.197 0.000 1.015 606 T CB 1.493 70.480 68.868 0.199 0.000 1.103 606 T HN 0.661 nan 8.240 nan 0.000 0.496 607 L N 2.282 123.615 121.223 0.184 0.000 2.580 607 L HA 0.651 5.021 4.340 0.049 0.000 0.266 607 L C -0.985 175.997 176.870 0.188 0.000 0.955 607 L CA -0.925 54.025 54.840 0.183 0.000 0.886 607 L CB 1.687 43.867 42.059 0.201 0.000 1.263 607 L HN 0.784 nan 8.230 nan 0.000 0.406 608 V N 4.631 124.623 119.914 0.129 0.000 2.863 608 V HA 0.698 4.847 4.120 0.049 0.000 0.307 608 V C -0.283 175.868 176.094 0.095 0.000 1.061 608 V CA 0.078 62.430 62.300 0.088 0.000 1.024 608 V CB 1.649 33.511 31.823 0.064 0.000 1.049 608 V HN 1.011 nan 8.190 nan 0.000 0.471 609 C N 0.000 119.335 119.300 0.059 0.000 2.653 609 C HA 0.000 4.489 4.460 0.049 0.000 0.325 609 C CA 0.000 59.056 59.018 0.063 0.000 1.963 609 C CB 0.000 27.809 27.740 0.116 0.000 2.134 609 C HN 0.000 nan 8.230 nan 0.000 0.568