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 2zkg_1_C DATA FIRST_RESID 415 DATA SEQUENCE CTIVPANHFG PIPGVPVGTM WRFRVQVSES GVHRPHVAGI HGRSNDGAYS DATA SEQUENCE LVLAGGYEDD VDNGNYFTYT GSGGXXXXXX XXXXXXXSDQ KLTNNNRALA DATA SEQUENCE LNCHSPINEK GAEAEDWRQG KPVRVVRNMK GGKHSKYAPA EGNRYDGIYK DATA SEQUENCE VVKYWPERGK SGFLVWRYLL RRDDTEPEPW TREGKDRTRQ LGLTMQ 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 415 C HA 0.000 nan 4.460 nan 0.000 0.325 415 C C 0.000 174.951 174.990 -0.065 0.000 1.270 415 C CA 0.000 58.981 59.018 -0.062 0.000 1.963 415 C CB 0.000 27.694 27.740 -0.077 0.000 2.134 416 T N 1.519 116.040 114.554 -0.056 0.000 3.003 416 T HA 0.118 4.469 4.350 0.001 0.000 0.261 416 T C 1.551 176.213 174.700 -0.064 0.000 1.003 416 T CA 0.795 62.861 62.100 -0.056 0.000 0.917 416 T CB -0.252 68.592 68.868 -0.041 0.000 1.084 416 T HN 1.109 nan 8.240 nan 0.000 0.522 417 I N 1.332 121.860 120.570 -0.071 0.000 2.614 417 I HA 0.185 4.356 4.170 0.001 0.000 0.258 417 I C 0.378 176.419 176.117 -0.126 0.000 1.189 417 I CA 0.188 61.439 61.300 -0.081 0.000 1.462 417 I CB -0.298 37.660 38.000 -0.070 0.000 1.092 417 I HN 0.220 nan 8.210 nan 0.000 0.442 418 V N -2.579 117.237 119.914 -0.164 0.000 3.114 418 V HA 0.690 4.811 4.120 0.001 0.000 0.308 418 V C -2.828 173.185 176.094 -0.136 0.000 1.168 418 V CA -1.864 60.308 62.300 -0.213 0.000 1.015 418 V CB 1.289 32.803 31.823 -0.515 0.000 1.050 418 V HN -0.060 nan 8.190 nan 0.000 0.433 419 P HA 0.319 nan 4.420 nan 0.000 0.274 419 P C 0.659 177.893 177.300 -0.110 0.000 1.246 419 P CA 0.236 63.290 63.100 -0.077 0.000 0.795 419 P CB 1.300 32.972 31.700 -0.047 0.000 1.006 420 A N 1.679 124.415 122.820 -0.139 0.000 2.121 420 A HA -0.149 4.172 4.320 0.001 0.000 0.218 420 A C 1.365 178.662 177.584 -0.478 0.000 1.154 420 A CA 1.228 53.148 52.037 -0.195 0.000 0.679 420 A CB -1.190 17.735 19.000 -0.125 0.000 0.795 420 A HN 0.711 nan 8.150 nan 0.000 0.458 421 N N -0.502 117.927 118.700 -0.451 0.000 2.276 421 N HA -0.004 4.737 4.740 0.001 0.000 0.212 421 N C 0.032 175.232 175.510 -0.517 0.000 1.127 421 N CA -0.275 52.345 53.050 -0.716 0.000 0.834 421 N CB -0.983 37.367 38.487 -0.228 0.000 1.014 421 N HN 0.564 nan 8.380 nan 0.000 0.491 422 H N 0.381 119.180 119.070 -0.451 0.000 2.848 422 H HA 0.234 4.790 4.556 -0.000 0.000 0.317 422 H C -0.936 174.271 175.328 -0.202 0.000 1.046 422 H CA -0.065 55.866 56.048 -0.194 0.000 1.470 422 H CB 0.088 29.781 29.762 -0.115 0.000 1.483 422 H HN -0.050 nan 8.280 nan 0.000 0.548 423 F N 4.315 124.040 119.950 -0.375 0.000 2.408 423 F HA 0.486 5.013 4.527 -0.000 0.000 0.344 423 F C 1.190 176.693 175.800 -0.495 0.000 1.112 423 F CA 0.968 58.826 58.000 -0.236 0.000 1.096 423 F CB 1.476 40.425 39.000 -0.084 0.000 1.129 423 F HN 0.972 nan 8.300 nan 0.000 0.486 424 G N 3.360 112.171 108.800 0.019 0.000 2.498 424 G HA2 -0.028 3.932 3.960 0.001 0.000 0.651 424 G HA3 -0.028 3.932 3.960 0.001 0.000 0.651 424 G C -3.259 171.780 174.900 0.231 0.000 1.284 424 G CA -1.522 43.631 45.100 0.088 0.000 0.950 424 G HN 0.414 nan 8.290 nan 0.000 0.511 425 P HA 0.406 nan 4.420 nan 0.000 0.269 425 P C 0.197 177.658 177.300 0.270 0.000 1.215 425 P CA -0.335 62.932 63.100 0.278 0.000 0.780 425 P CB 0.387 32.236 31.700 0.249 0.000 0.898 426 I N 3.420 124.054 120.570 0.106 0.000 2.371 426 I HA 0.202 4.373 4.170 0.001 0.000 0.290 426 I C -2.047 174.082 176.117 0.019 0.000 1.028 426 I CA -3.038 58.268 61.300 0.010 0.000 1.345 426 I CB 0.005 37.977 38.000 -0.048 0.000 1.407 426 I HN 0.138 nan 8.210 nan 0.000 0.501 427 P HA 0.183 nan 4.420 nan 0.000 0.264 427 P C 0.851 178.159 177.300 0.012 0.000 1.193 427 P CA 0.504 63.609 63.100 0.009 0.000 0.763 427 P CB 0.594 32.282 31.700 -0.019 0.000 0.810 428 G N 1.584 110.402 108.800 0.031 0.000 2.176 428 G HA2 -0.198 3.763 3.960 0.001 0.000 0.253 428 G HA3 -0.198 3.763 3.960 0.001 0.000 0.253 428 G C -0.051 174.878 174.900 0.048 0.000 0.979 428 G CA -0.079 45.040 45.100 0.032 0.000 0.641 428 G HN 0.515 nan 8.290 nan 0.000 0.530 429 V N 2.912 122.863 119.914 0.063 0.000 2.250 429 V HA 0.412 4.532 4.120 0.001 0.000 0.268 429 V C -1.601 174.580 176.094 0.145 0.000 1.043 429 V CA -1.363 60.989 62.300 0.087 0.000 0.814 429 V CB 1.298 33.168 31.823 0.078 0.000 1.072 429 V HN 0.235 nan 8.190 nan 0.000 0.451 430 P HA 0.219 nan 4.420 nan 0.000 0.274 430 P C 0.128 177.594 177.300 0.277 0.000 1.237 430 P CA -0.115 63.087 63.100 0.171 0.000 0.793 430 P CB 1.073 32.818 31.700 0.074 0.000 0.977 431 V N 1.334 121.378 119.914 0.216 0.000 2.720 431 V HA 0.211 4.331 4.120 0.001 0.000 0.307 431 V C 1.778 177.882 176.094 0.016 0.000 1.071 431 V CA 2.236 64.562 62.300 0.043 0.000 1.199 431 V CB -0.413 31.337 31.823 -0.122 0.000 0.900 431 V HN 1.096 nan 8.190 nan 0.000 0.494 432 G N 3.430 112.230 108.800 0.001 0.000 2.213 432 G HA2 -0.226 3.735 3.960 0.001 0.000 0.226 432 G HA3 -0.226 3.735 3.960 0.001 0.000 0.226 432 G C 0.337 175.196 174.900 -0.069 0.000 0.992 432 G CA 0.037 45.121 45.100 -0.027 0.000 0.632 432 G HN 0.785 nan 8.290 nan 0.000 0.511 433 T N 1.833 116.334 114.554 -0.088 0.000 2.946 433 T HA 0.506 4.856 4.350 0.001 0.000 0.311 433 T C 0.453 174.766 174.700 -0.645 0.000 1.063 433 T CA 0.732 62.594 62.100 -0.397 0.000 1.139 433 T CB 0.763 69.345 68.868 -0.475 0.000 0.994 433 T HN 0.330 nan 8.240 nan 0.000 0.547 434 M N 2.937 122.092 119.600 -0.742 0.000 2.395 434 M HA 0.473 4.953 4.480 0.001 0.000 0.307 434 M C -1.218 174.761 176.300 -0.535 0.000 1.091 434 M CA -0.572 54.451 55.300 -0.461 0.000 0.919 434 M CB 2.356 34.837 32.600 -0.198 0.000 1.662 434 M HN 0.543 nan 8.290 nan 0.000 0.440 435 W N 1.636 122.950 121.300 0.023 0.000 2.998 435 W HA 0.415 5.075 4.660 -0.000 0.000 0.335 435 W C 0.451 176.933 176.519 -0.062 0.000 1.110 435 W CA -0.747 56.602 57.345 0.006 0.000 1.230 435 W CB 1.682 31.165 29.460 0.039 0.000 1.405 435 W HN 0.774 nan 8.180 nan 0.000 0.493 436 R N 0.790 121.330 120.500 0.065 0.000 2.115 436 R HA -0.008 4.333 4.340 0.001 0.000 0.230 436 R C -0.187 175.803 176.300 -0.517 0.000 1.111 436 R CA 1.345 57.255 56.100 -0.315 0.000 0.976 436 R CB 0.106 30.066 30.300 -0.567 0.000 0.870 436 R HN 0.229 nan 8.270 nan 0.000 0.445 437 F N -0.958 119.060 119.950 0.114 0.000 2.563 437 F HA 0.426 4.954 4.527 0.001 0.000 0.316 437 F C 0.925 176.714 175.800 -0.018 0.000 1.076 437 F CA -1.188 56.834 58.000 0.036 0.000 0.921 437 F CB 1.391 40.392 39.000 0.002 0.000 1.209 437 F HN -0.334 nan 8.300 nan 0.000 0.462 438 R N 0.622 121.213 120.500 0.152 0.000 2.127 438 R HA -0.103 4.238 4.340 0.001 0.000 0.238 438 R C 2.126 178.346 176.300 -0.132 0.000 1.134 438 R CA 1.122 57.225 56.100 0.005 0.000 0.975 438 R CB -0.687 29.633 30.300 0.033 0.000 0.865 438 R HN 0.596 nan 8.270 nan 0.000 0.447 439 V N 0.948 120.761 119.914 -0.169 0.000 2.407 439 V HA -0.268 3.853 4.120 0.001 0.000 0.248 439 V C 1.800 177.754 176.094 -0.233 0.000 1.055 439 V CA 1.858 63.937 62.300 -0.368 0.000 1.049 439 V CB -0.083 31.536 31.823 -0.341 0.000 0.662 439 V HN 0.203 nan 8.190 nan 0.000 0.455 440 Q N -0.362 119.369 119.800 -0.116 0.000 2.123 440 Q HA -0.043 4.298 4.340 0.001 0.000 0.199 440 Q C 2.120 177.814 176.000 -0.510 0.000 0.966 440 Q CA 1.943 57.674 55.803 -0.120 0.000 0.845 440 Q CB -0.450 28.379 28.738 0.153 0.000 0.907 440 Q HN 0.616 nan 8.270 nan 0.000 0.439 441 V N -0.127 119.359 119.914 -0.714 0.000 2.332 441 V HA -0.272 3.848 4.120 0.001 0.000 0.248 441 V C 2.233 177.984 176.094 -0.572 0.000 1.055 441 V CA 1.927 63.560 62.300 -1.111 0.000 1.038 441 V CB -0.936 30.467 31.823 -0.700 0.000 0.651 441 V HN 0.386 nan 8.190 nan 0.000 0.450 442 S N -0.213 115.300 115.700 -0.312 0.000 2.348 442 S HA -0.263 4.208 4.470 0.001 0.000 0.221 442 S C 1.984 176.494 174.600 -0.150 0.000 1.033 442 S CA 2.042 60.142 58.200 -0.167 0.000 1.010 442 S CB -0.330 62.855 63.200 -0.024 0.000 0.891 442 S HN 0.725 nan 8.310 nan 0.000 0.442 443 E N 0.770 120.885 120.200 -0.141 0.000 2.160 443 E HA -0.122 4.228 4.350 0.001 0.000 0.195 443 E C 2.255 178.810 176.600 -0.075 0.000 0.991 443 E CA 1.345 57.696 56.400 -0.082 0.000 0.810 443 E CB -0.216 29.453 29.700 -0.052 0.000 0.742 443 E HN 0.749 nan 8.360 nan 0.000 0.466 444 S N -0.791 114.834 115.700 -0.125 0.000 2.481 444 S HA 0.008 4.479 4.470 0.001 0.000 0.231 444 S C 1.793 176.349 174.600 -0.072 0.000 0.996 444 S CA 0.779 58.953 58.200 -0.042 0.000 0.942 444 S CB 0.111 63.319 63.200 0.013 0.000 0.768 444 S HN 0.418 nan 8.310 nan 0.000 0.520 445 G N -0.022 108.705 108.800 -0.121 0.000 2.199 445 G HA2 -0.305 3.655 3.960 0.001 0.000 0.254 445 G HA3 -0.305 3.655 3.960 0.001 0.000 0.254 445 G C 0.809 175.652 174.900 -0.095 0.000 0.982 445 G CA 0.321 45.358 45.100 -0.106 0.000 0.632 445 G HN 0.635 nan 8.290 nan 0.000 0.529 446 V N -0.174 119.653 119.914 -0.144 0.000 2.358 446 V HA 0.106 4.226 4.120 0.001 0.000 0.246 446 V C 1.100 177.206 176.094 0.019 0.000 1.047 446 V CA 2.346 64.571 62.300 -0.125 0.000 1.035 446 V CB -0.107 31.571 31.823 -0.241 0.000 0.658 446 V HN 0.689 nan 8.190 nan 0.000 0.452 447 H N -0.893 118.091 119.070 -0.144 0.000 3.177 447 H HA 0.412 4.969 4.556 0.001 0.000 0.314 447 H C 0.997 176.265 175.328 -0.100 0.000 1.059 447 H CA -0.532 55.482 56.048 -0.057 0.000 1.515 447 H CB 0.674 30.412 29.762 -0.041 0.000 1.672 447 H HN -0.046 nan 8.280 nan 0.000 0.514 448 R N 2.874 123.116 120.500 -0.430 0.000 2.092 448 R HA 0.031 4.372 4.340 0.001 0.000 0.231 448 R C -1.479 174.595 176.300 -0.376 0.000 1.119 448 R CA 0.181 56.041 56.100 -0.400 0.000 0.970 448 R CB -1.062 28.933 30.300 -0.510 0.000 0.864 448 R HN 0.437 nan 8.270 nan 0.000 0.440 449 P HA -0.009 nan 4.420 nan 0.000 0.268 449 P C -0.166 177.148 177.300 0.024 0.000 1.204 449 P CA 0.428 63.359 63.100 -0.283 0.000 0.768 449 P CB 0.503 32.053 31.700 -0.250 0.000 0.842 450 H N 1.404 120.419 119.070 -0.093 0.000 2.462 450 H HA -0.029 4.528 4.556 0.001 0.000 0.292 450 H C 1.416 176.757 175.328 0.022 0.000 1.049 450 H CA 1.263 57.291 56.048 -0.033 0.000 1.334 450 H CB -0.232 29.504 29.762 -0.043 0.000 1.404 450 H HN 0.113 nan 8.280 nan 0.000 0.544 451 V N -0.891 119.116 119.914 0.154 0.000 3.029 451 V HA 0.339 4.459 4.120 0.001 0.000 0.230 451 V C 1.183 177.353 176.094 0.127 0.000 1.254 451 V CA 0.356 62.725 62.300 0.116 0.000 1.276 451 V CB -0.571 31.300 31.823 0.081 0.000 1.080 451 V HN 0.357 nan 8.190 nan 0.000 0.495 452 A N 0.957 123.851 122.820 0.123 0.000 2.520 452 A HA 0.425 4.746 4.320 0.001 0.000 0.235 452 A C 1.496 179.240 177.584 0.267 0.000 1.065 452 A CA 0.678 52.806 52.037 0.151 0.000 0.764 452 A CB 0.069 19.139 19.000 0.117 0.000 1.002 452 A HN 0.548 nan 8.150 nan 0.000 0.502 453 G N 0.429 109.359 108.800 0.217 0.000 2.985 453 G HA2 0.372 4.333 3.960 0.001 0.000 0.209 453 G HA3 0.372 4.333 3.960 0.001 0.000 0.209 453 G C 0.269 175.315 174.900 0.244 0.000 1.165 453 G CA 0.624 45.835 45.100 0.184 0.000 0.776 453 G HN 0.753 nan 8.290 nan 0.000 0.541 454 I N -1.429 119.346 120.570 0.341 0.000 2.722 454 I HA 0.457 4.628 4.170 0.001 0.000 0.295 454 I C -1.604 174.711 176.117 0.330 0.000 1.161 454 I CA -1.231 60.269 61.300 0.333 0.000 1.032 454 I CB 2.639 40.752 38.000 0.188 0.000 1.244 454 I HN 0.057 nan 8.210 nan 0.000 0.421 455 H N 5.956 125.128 119.070 0.171 0.000 2.589 455 H HA 0.732 5.289 4.556 0.001 0.000 0.335 455 H C -0.860 174.513 175.328 0.075 0.000 1.019 455 H CA -0.488 55.608 56.048 0.081 0.000 1.213 455 H CB 1.611 31.378 29.762 0.009 0.000 1.472 455 H HN 0.852 nan 8.280 nan 0.000 0.508 456 G N 3.747 112.539 108.800 -0.013 0.000 2.550 456 G HA2 0.354 4.314 3.960 0.001 0.000 0.293 456 G HA3 0.354 4.314 3.960 0.001 0.000 0.293 456 G C -1.773 173.063 174.900 -0.106 0.000 1.402 456 G CA -0.841 44.054 45.100 -0.342 0.000 0.784 456 G HN 0.454 nan 8.290 nan 0.000 0.482 457 R N -0.172 120.222 120.500 -0.177 0.000 2.621 457 R HA 0.460 4.801 4.340 0.001 0.000 0.284 457 R C 1.094 177.357 176.300 -0.062 0.000 0.998 457 R CA -0.168 55.913 56.100 -0.031 0.000 0.895 457 R CB 1.610 31.950 30.300 0.066 0.000 1.195 457 R HN 0.772 nan 8.270 nan 0.000 0.450 458 S N 0.688 116.366 115.700 -0.038 0.000 2.481 458 S HA -0.046 4.424 4.470 0.001 0.000 0.231 458 S C 0.590 175.161 174.600 -0.049 0.000 0.996 458 S CA 0.761 58.928 58.200 -0.054 0.000 0.942 458 S CB 0.051 63.226 63.200 -0.042 0.000 0.768 458 S HN 0.479 nan 8.310 nan 0.000 0.520 459 N N 0.874 119.560 118.700 -0.023 0.000 2.275 459 N HA 0.272 5.013 4.740 0.001 0.000 0.236 459 N C 0.014 175.527 175.510 0.005 0.000 1.154 459 N CA 0.177 53.218 53.050 -0.014 0.000 0.866 459 N CB 0.870 39.356 38.487 -0.002 0.000 1.093 459 N HN 0.476 nan 8.380 nan 0.000 0.515 460 D N -0.549 119.857 120.400 0.010 0.000 3.165 460 D HA 0.314 4.955 4.640 0.001 0.000 0.264 460 D C 0.616 176.959 176.300 0.072 0.000 1.363 460 D CA 0.833 54.882 54.000 0.081 0.000 1.166 460 D CB 0.894 41.794 40.800 0.168 0.000 1.291 460 D HN 0.187 nan 8.370 nan 0.000 0.390 461 G N -0.503 108.282 108.800 -0.025 0.000 2.356 461 G HA2 0.480 4.441 3.960 0.001 0.000 0.300 461 G HA3 0.480 4.441 3.960 0.001 0.000 0.300 461 G C -1.570 173.105 174.900 -0.375 0.000 1.331 461 G CA -0.121 44.944 45.100 -0.058 0.000 0.905 461 G HN 0.451 nan 8.290 nan 0.000 0.587 462 A N -0.727 121.933 122.820 -0.267 0.000 2.276 462 A HA 0.738 5.059 4.320 0.001 0.000 0.316 462 A C 0.254 177.628 177.584 -0.350 0.000 1.229 462 A CA -0.436 51.367 52.037 -0.390 0.000 0.851 462 A CB 0.499 19.378 19.000 -0.200 0.000 1.165 462 A HN 0.906 nan 8.150 nan 0.000 0.513 463 Y N 1.894 122.070 120.300 -0.206 0.000 2.397 463 Y HA 0.170 4.720 4.550 0.001 0.000 0.292 463 Y C 1.307 177.209 175.900 0.004 0.000 1.115 463 Y CA 0.845 58.781 58.100 -0.273 0.000 1.208 463 Y CB 0.097 38.248 38.460 -0.514 0.000 1.046 463 Y HN 0.756 nan 8.280 nan 0.000 0.552 464 S N -0.147 115.682 115.700 0.215 0.000 2.587 464 S HA 0.712 5.182 4.470 0.001 0.000 0.269 464 S C -1.499 173.276 174.600 0.292 0.000 1.154 464 S CA -1.010 57.373 58.200 0.306 0.000 0.824 464 S CB 1.755 65.225 63.200 0.451 0.000 1.118 464 S HN 0.213 nan 8.310 nan 0.000 0.462 465 L N -1.589 119.728 121.223 0.157 0.000 2.540 465 L HA 0.971 5.311 4.340 0.001 0.000 0.256 465 L C -1.609 175.133 176.870 -0.213 0.000 1.001 465 L CA -0.950 53.877 54.840 -0.021 0.000 0.843 465 L CB 1.374 43.370 42.059 -0.104 0.000 1.436 465 L HN 0.559 nan 8.230 nan 0.000 0.410 466 V N 2.493 122.229 119.914 -0.297 0.000 2.448 466 V HA 0.495 4.616 4.120 0.001 0.000 0.295 466 V C -0.141 175.916 176.094 -0.062 0.000 1.025 466 V CA -0.444 61.717 62.300 -0.232 0.000 0.859 466 V CB 1.588 33.224 31.823 -0.311 0.000 0.988 466 V HN 0.669 nan 8.190 nan 0.000 0.431 467 L N 4.489 125.668 121.223 -0.072 0.000 2.261 467 L HA 0.617 4.958 4.340 0.001 0.000 0.289 467 L C 0.739 177.613 176.870 0.007 0.000 1.059 467 L CA -0.136 54.687 54.840 -0.029 0.000 0.816 467 L CB 1.228 43.169 42.059 -0.196 0.000 1.191 467 L HN 0.781 nan 8.230 nan 0.000 0.431 468 A N 2.236 125.089 122.820 0.055 0.000 2.605 468 A HA 0.596 4.917 4.320 0.001 0.000 0.292 468 A C 1.052 178.682 177.584 0.077 0.000 1.055 468 A CA 0.343 52.408 52.037 0.048 0.000 0.969 468 A CB 0.414 19.433 19.000 0.032 0.000 1.236 468 A HN 0.959 nan 8.150 nan 0.000 0.534 469 G N -0.607 108.285 108.800 0.154 0.000 2.611 469 G HA2 0.001 3.961 3.960 0.001 0.000 0.208 469 G HA3 0.001 3.961 3.960 0.001 0.000 0.208 469 G C 1.900 176.812 174.900 0.020 0.000 1.201 469 G CA 1.016 46.246 45.100 0.217 0.000 0.739 469 G HN 1.985 nan 8.290 nan 0.000 0.528 470 G N 0.336 109.122 108.800 -0.023 0.000 3.567 470 G HA2 -0.350 3.611 3.960 0.001 0.000 0.379 470 G HA3 -0.350 3.611 3.960 0.001 0.000 0.379 470 G C 0.576 175.269 174.900 -0.344 0.000 2.015 470 G CA 1.929 46.948 45.100 -0.135 0.000 2.228 470 G HN 1.618 nan 8.290 nan 0.000 0.903 471 Y N 1.090 121.283 120.300 -0.178 0.000 2.462 471 Y HA 0.500 5.050 4.550 0.001 0.000 0.346 471 Y C 1.300 177.066 175.900 -0.224 0.000 0.976 471 Y CA -0.313 57.688 58.100 -0.166 0.000 1.044 471 Y CB 1.726 40.094 38.460 -0.154 0.000 1.230 471 Y HN 0.368 nan 8.280 nan 0.000 0.455 472 E N 0.087 120.285 120.200 -0.003 0.000 2.107 472 E HA -0.149 4.202 4.350 0.001 0.000 0.191 472 E C 0.105 176.692 176.600 -0.021 0.000 0.982 472 E CA 1.616 57.990 56.400 -0.043 0.000 0.809 472 E CB -0.122 29.575 29.700 -0.005 0.000 0.756 472 E HN 0.704 nan 8.360 nan 0.000 0.459 473 D N 1.611 122.029 120.400 0.029 0.000 2.363 473 D HA 0.004 4.645 4.640 0.001 0.000 0.226 473 D C -0.323 176.008 176.300 0.052 0.000 1.020 473 D CA 0.354 54.381 54.000 0.045 0.000 0.892 473 D CB -0.323 40.508 40.800 0.051 0.000 0.900 473 D HN 0.137 nan 8.370 nan 0.000 0.531 474 D N 0.203 120.602 120.400 -0.001 0.000 2.414 474 D HA 0.118 4.758 4.640 0.001 0.000 0.242 474 D C -0.003 176.378 176.300 0.135 0.000 1.129 474 D CA 0.102 54.131 54.000 0.048 0.000 0.885 474 D CB 1.538 42.317 40.800 -0.036 0.000 1.198 474 D HN -0.201 nan 8.370 nan 0.000 0.437 475 V N 2.557 122.623 119.914 0.253 0.000 2.483 475 V HA 0.158 4.278 4.120 0.001 0.000 0.297 475 V C -0.306 175.965 176.094 0.294 0.000 1.027 475 V CA -0.885 61.578 62.300 0.272 0.000 0.855 475 V CB 1.922 33.869 31.823 0.207 0.000 0.995 475 V HN 0.384 nan 8.190 nan 0.000 0.424 476 D N 3.669 124.222 120.400 0.255 0.000 2.396 476 D HA 0.247 4.887 4.640 0.001 0.000 0.225 476 D C 0.568 176.879 176.300 0.019 0.000 1.121 476 D CA -0.077 54.002 54.000 0.132 0.000 0.853 476 D CB 0.813 41.620 40.800 0.011 0.000 1.043 476 D HN 0.426 nan 8.370 nan 0.000 0.500 477 N N 2.485 121.076 118.700 -0.182 0.000 2.268 477 N HA 0.118 4.859 4.740 0.001 0.000 0.204 477 N C 1.323 176.387 175.510 -0.744 0.000 1.124 477 N CA 0.522 53.314 53.050 -0.431 0.000 0.838 477 N CB 0.966 38.920 38.487 -0.888 0.000 0.994 477 N HN 0.724 nan 8.380 nan 0.000 0.489 478 G N 2.101 110.304 108.800 -0.994 0.000 5.155 478 G HA2 -0.410 3.550 3.960 0.001 0.000 0.239 478 G HA3 -0.410 3.550 3.960 0.001 0.000 0.239 478 G C 0.865 175.779 174.900 0.024 0.000 1.409 478 G CA 0.389 44.727 45.100 -1.272 0.000 0.927 478 G HN 0.454 nan 8.290 nan 0.000 0.710 479 N N 0.729 119.482 118.700 0.088 0.000 2.459 479 N HA 0.078 4.819 4.740 0.001 0.000 0.181 479 N C 0.398 176.163 175.510 0.425 0.000 1.046 479 N CA 1.653 54.876 53.050 0.289 0.000 0.904 479 N CB 0.149 38.791 38.487 0.258 0.000 0.964 479 N HN 0.828 nan 8.380 nan 0.000 0.444 480 Y N -1.529 118.925 120.300 0.257 0.000 2.609 480 Y HA 0.548 5.099 4.550 0.001 0.000 0.336 480 Y C -1.293 174.759 175.900 0.254 0.000 1.129 480 Y CA -1.757 56.471 58.100 0.213 0.000 1.040 480 Y CB 0.506 38.988 38.460 0.037 0.000 1.310 480 Y HN -0.071 nan 8.280 nan 0.000 0.460 481 F N -1.122 118.981 119.950 0.254 0.000 2.668 481 F HA 0.836 5.364 4.527 0.001 0.000 0.309 481 F C -0.842 175.121 175.800 0.272 0.000 1.117 481 F CA -0.906 57.193 58.000 0.165 0.000 0.951 481 F CB 1.461 40.500 39.000 0.065 0.000 1.323 481 F HN 0.751 nan 8.300 nan 0.000 0.451 482 T N -0.575 114.264 114.554 0.474 0.000 2.934 482 T HA 0.700 5.051 4.350 0.001 0.000 0.283 482 T C -1.593 173.430 174.700 0.538 0.000 1.005 482 T CA -0.599 61.765 62.100 0.440 0.000 1.041 482 T CB 1.990 71.099 68.868 0.402 0.000 1.042 482 T HN 0.986 nan 8.240 nan 0.000 0.505 483 Y N -0.391 120.072 120.300 0.271 0.000 2.519 483 Y HA 0.497 5.048 4.550 0.002 0.000 0.336 483 Y C -1.191 174.783 175.900 0.123 0.000 1.089 483 Y CA -0.593 57.659 58.100 0.252 0.000 1.025 483 Y CB 2.071 40.745 38.460 0.357 0.000 1.318 483 Y HN 0.935 nan 8.280 nan 0.000 0.452 484 T N 4.283 118.509 114.554 -0.547 0.000 2.829 484 T HA 0.572 4.922 4.350 0.001 0.000 0.280 484 T C 0.324 174.674 174.700 -0.582 0.000 0.999 484 T CA -0.169 61.588 62.100 -0.572 0.000 0.983 484 T CB 1.404 69.653 68.868 -1.033 0.000 0.968 484 T HN 0.951 nan 8.240 nan 0.000 0.446 485 G N 1.886 110.635 108.800 -0.084 0.000 2.583 485 G HA2 0.476 4.436 3.960 0.001 0.000 0.275 485 G HA3 0.476 4.436 3.960 0.001 0.000 0.275 485 G C 0.097 174.983 174.900 -0.023 0.000 1.342 485 G CA -0.454 44.698 45.100 0.086 0.000 1.030 485 G HN 0.854 nan 8.290 nan 0.000 0.520 486 S N -2.328 113.424 115.700 0.086 0.000 2.726 486 S HA 0.878 5.348 4.470 0.001 0.000 0.308 486 S C 0.242 174.902 174.600 0.101 0.000 1.115 486 S CA 0.260 58.523 58.200 0.106 0.000 0.965 486 S CB 1.483 64.746 63.200 0.104 0.000 1.145 486 S HN 2.540 nan 8.310 nan 0.000 0.532 487 G N -0.809 108.044 108.800 0.089 0.000 2.710 487 G HA2 0.436 4.397 3.960 0.001 0.000 0.668 487 G HA3 0.436 4.397 3.960 0.001 0.000 0.668 487 G C 0.415 175.340 174.900 0.042 0.000 1.320 487 G CA -0.116 45.020 45.100 0.059 0.000 0.860 487 G HN 2.687 nan 8.290 nan 0.000 0.538 503 D N 1.958 122.273 120.400 -0.142 0.000 2.424 503 D HA 0.257 4.897 4.640 0.001 0.000 0.244 503 D C 0.249 176.566 176.300 0.027 0.000 1.134 503 D CA 0.405 54.417 54.000 0.020 0.000 0.881 503 D CB 0.435 41.284 40.800 0.083 0.000 1.191 503 D HN 0.468 nan 8.370 nan 0.000 0.445 504 Q N 1.512 121.350 119.800 0.064 0.000 2.394 504 Q HA 0.265 4.605 4.340 0.001 0.000 0.248 504 Q C -0.255 175.922 176.000 0.294 0.000 0.992 504 Q CA 0.015 55.915 55.803 0.162 0.000 0.888 504 Q CB 0.836 29.700 28.738 0.209 0.000 1.257 504 Q HN 0.118 nan 8.270 nan 0.000 0.462 505 K N 0.819 121.388 120.400 0.282 0.000 2.340 505 K HA 0.358 4.679 4.320 0.001 0.000 0.244 505 K C -1.115 175.545 176.600 0.099 0.000 0.973 505 K CA -0.783 55.669 56.287 0.274 0.000 0.828 505 K CB 1.057 33.639 32.500 0.136 0.000 1.226 505 K HN 0.293 nan 8.250 nan 0.000 0.437 506 L N 2.350 123.536 121.223 -0.061 0.000 2.466 506 L HA 0.300 4.640 4.340 0.001 0.000 0.248 506 L C -0.815 175.934 176.870 -0.202 0.000 1.240 506 L CA 0.501 55.082 54.840 -0.432 0.000 1.180 506 L CB -1.067 40.615 42.059 -0.627 0.000 1.413 506 L HN 0.778 nan 8.230 nan 0.000 0.406 507 T N -1.393 113.086 114.554 -0.126 0.000 2.841 507 T HA 0.599 4.950 4.350 0.001 0.000 0.296 507 T C 0.295 174.959 174.700 -0.059 0.000 1.166 507 T CA -0.694 61.364 62.100 -0.070 0.000 1.007 507 T CB 1.631 70.486 68.868 -0.022 0.000 1.253 507 T HN 0.310 nan 8.240 nan 0.000 0.511 508 N N 1.400 120.074 118.700 -0.043 0.000 1.170 508 N HA -0.263 4.478 4.740 0.001 0.000 0.121 508 N C 0.897 176.378 175.510 -0.047 0.000 0.786 508 N CA 1.557 54.590 53.050 -0.028 0.000 0.876 508 N CB -1.333 37.151 38.487 -0.005 0.000 1.094 508 N HN 0.894 nan 8.380 nan 0.000 0.586 509 N N 1.154 119.838 118.700 -0.028 0.000 2.459 509 N HA 0.044 4.785 4.740 0.001 0.000 0.181 509 N C 0.892 176.354 175.510 -0.081 0.000 1.046 509 N CA 0.365 53.386 53.050 -0.048 0.000 0.904 509 N CB -0.128 38.357 38.487 -0.003 0.000 0.964 509 N HN 0.330 nan 8.380 nan 0.000 0.444 510 N N 1.181 119.850 118.700 -0.053 0.000 2.120 510 N HA -0.159 4.582 4.740 0.001 0.000 0.188 510 N C 1.604 177.016 175.510 -0.163 0.000 1.024 510 N CA 0.834 53.856 53.050 -0.047 0.000 0.852 510 N CB -0.171 38.297 38.487 -0.032 0.000 1.003 510 N HN 0.310 nan 8.380 nan 0.000 0.424 511 R N 0.721 121.103 120.500 -0.197 0.000 2.073 511 R HA 0.057 4.398 4.340 0.001 0.000 0.229 511 R C 2.007 178.183 176.300 -0.206 0.000 1.120 511 R CA 1.111 57.071 56.100 -0.234 0.000 0.967 511 R CB -0.178 30.020 30.300 -0.169 0.000 0.862 511 R HN 0.150 nan 8.270 nan 0.000 0.436 512 A N 1.393 124.113 122.820 -0.167 0.000 1.873 512 A HA -0.218 4.103 4.320 0.001 0.000 0.218 512 A C 2.034 179.500 177.584 -0.197 0.000 1.193 512 A CA 1.528 53.462 52.037 -0.172 0.000 0.629 512 A CB -0.743 18.150 19.000 -0.178 0.000 0.826 512 A HN 0.384 nan 8.150 nan 0.000 0.447 513 L N -0.475 120.606 121.223 -0.236 0.000 2.093 513 L HA -0.006 4.334 4.340 0.001 0.000 0.208 513 L C 2.715 179.459 176.870 -0.210 0.000 1.085 513 L CA 2.066 56.738 54.840 -0.282 0.000 0.755 513 L CB -0.822 40.900 42.059 -0.563 0.000 0.904 513 L HN 0.365 nan 8.230 nan 0.000 0.435 514 A N -0.628 122.032 122.820 -0.267 0.000 1.940 514 A HA -0.190 4.130 4.320 0.001 0.000 0.219 514 A C 2.273 179.638 177.584 -0.364 0.000 1.176 514 A CA 1.892 53.547 52.037 -0.637 0.000 0.631 514 A CB -0.899 17.394 19.000 -1.178 0.000 0.814 514 A HN 0.485 nan 8.150 nan 0.000 0.446 515 L N -0.423 120.660 121.223 -0.234 0.000 2.127 515 L HA -0.234 4.106 4.340 0.001 0.000 0.211 515 L C 2.098 178.917 176.870 -0.084 0.000 1.089 515 L CA 1.358 56.120 54.840 -0.130 0.000 0.757 515 L CB -0.640 41.349 42.059 -0.117 0.000 0.899 515 L HN 0.396 nan 8.230 nan 0.000 0.434 516 N N -0.762 117.891 118.700 -0.080 0.000 2.272 516 N HA -0.134 4.606 4.740 0.001 0.000 0.185 516 N C 0.808 176.345 175.510 0.045 0.000 1.014 516 N CA 0.519 53.545 53.050 -0.040 0.000 0.870 516 N CB -0.479 38.003 38.487 -0.009 0.000 0.975 516 N HN 0.279 nan 8.380 nan 0.000 0.433 517 C N 1.739 121.101 119.300 0.103 0.000 2.642 517 C HA -0.054 4.407 4.460 0.001 0.000 0.420 517 C C 0.975 176.086 174.990 0.201 0.000 1.349 517 C CA -0.619 58.531 59.018 0.220 0.000 1.821 517 C CB -0.914 27.052 27.740 0.377 0.000 2.637 517 C HN 0.492 nan 8.230 nan 0.000 0.605 518 H N 4.182 123.319 119.070 0.110 0.000 3.195 518 H HA 0.307 4.864 4.556 0.002 0.000 0.241 518 H C 0.052 175.427 175.328 0.079 0.000 1.823 518 H CA 0.610 56.696 56.048 0.063 0.000 1.466 518 H CB -0.267 29.523 29.762 0.046 0.000 1.819 518 H HN 0.746 nan 8.280 nan 0.000 0.575 519 S N 4.006 119.681 115.700 -0.043 0.000 2.580 519 S HA 0.260 4.731 4.470 0.001 0.000 0.281 519 S C -2.859 171.745 174.600 0.007 0.000 1.129 519 S CA -1.081 57.097 58.200 -0.036 0.000 0.862 519 S CB 1.279 64.517 63.200 0.063 0.000 1.090 519 S HN 0.377 nan 8.310 nan 0.000 0.451 520 P HA 0.260 nan 4.420 nan 0.000 0.267 520 P C -0.363 176.981 177.300 0.074 0.000 1.200 520 P CA -0.405 62.702 63.100 0.012 0.000 0.772 520 P CB 0.169 31.868 31.700 -0.002 0.000 0.855 521 I N 2.382 122.991 120.570 0.065 0.000 2.752 521 I HA -0.042 4.128 4.170 0.001 0.000 0.289 521 I C 0.308 176.498 176.117 0.121 0.000 1.197 521 I CA 0.843 62.204 61.300 0.102 0.000 1.432 521 I CB -0.583 37.425 38.000 0.013 0.000 1.359 521 I HN 0.329 nan 8.210 nan 0.000 0.571 522 N N 4.530 123.354 118.700 0.207 0.000 2.461 522 N HA 0.155 4.895 4.740 0.001 0.000 0.284 522 N C 0.533 176.161 175.510 0.196 0.000 1.049 522 N CA -0.504 52.633 53.050 0.146 0.000 0.889 522 N CB 0.988 39.525 38.487 0.084 0.000 1.365 522 N HN 0.687 nan 8.380 nan 0.000 0.499 523 E N 2.328 122.623 120.200 0.158 0.000 2.284 523 E HA -0.196 4.154 4.350 0.001 0.000 0.200 523 E C 0.579 177.401 176.600 0.370 0.000 1.008 523 E CA 1.582 58.118 56.400 0.227 0.000 0.829 523 E CB 0.277 30.078 29.700 0.168 0.000 0.744 523 E HN 0.517 nan 8.360 nan 0.000 0.491 524 K N -0.803 119.753 120.400 0.260 0.000 2.374 524 K HA 0.214 4.535 4.320 0.001 0.000 0.196 524 K C 0.205 176.944 176.600 0.233 0.000 1.023 524 K CA 0.306 56.722 56.287 0.215 0.000 1.103 524 K CB 1.028 33.587 32.500 0.098 0.000 0.848 524 K HN 0.227 nan 8.250 nan 0.000 0.528 525 G N 0.700 109.668 108.800 0.280 0.000 2.663 525 G HA2 0.140 4.100 3.960 0.001 0.000 0.686 525 G HA3 0.140 4.100 3.960 0.001 0.000 0.686 525 G C -1.177 173.507 174.900 -0.360 0.000 1.288 525 G CA -0.667 44.407 45.100 -0.042 0.000 0.836 525 G HN 0.327 nan 8.290 nan 0.000 0.584 526 A N 0.034 122.381 122.820 -0.789 0.000 2.610 526 A HA 0.888 5.209 4.320 0.001 0.000 0.291 526 A C -0.627 176.799 177.584 -0.264 0.000 1.086 526 A CA -0.124 51.669 52.037 -0.407 0.000 0.677 526 A CB 1.476 20.319 19.000 -0.262 0.000 1.278 526 A HN 1.000 nan 8.150 nan 0.000 0.414 527 E N 0.193 120.340 120.200 -0.087 0.000 2.227 527 E HA 0.600 4.951 4.350 0.001 0.000 0.268 527 E C -0.161 176.480 176.600 0.067 0.000 0.907 527 E CA -0.858 55.542 56.400 0.001 0.000 0.786 527 E CB 2.239 31.923 29.700 -0.026 0.000 1.191 527 E HN 0.947 nan 8.360 nan 0.000 0.411 528 A N 1.735 124.641 122.820 0.142 0.000 2.425 528 A HA 0.009 4.329 4.320 0.001 0.000 0.249 528 A C 1.025 178.724 177.584 0.191 0.000 1.084 528 A CA 0.007 52.171 52.037 0.211 0.000 0.781 528 A CB 0.544 19.741 19.000 0.329 0.000 1.019 528 A HN 0.885 nan 8.150 nan 0.000 0.490 529 E N 0.492 120.813 120.200 0.201 0.000 2.016 529 E HA -0.139 4.211 4.350 0.001 0.000 0.190 529 E C -0.456 176.294 176.600 0.249 0.000 0.985 529 E CA 1.151 57.660 56.400 0.182 0.000 0.802 529 E CB 0.142 29.911 29.700 0.114 0.000 0.762 529 E HN 0.701 nan 8.360 nan 0.000 0.448 530 D N 0.002 120.627 120.400 0.375 0.000 2.440 530 D HA 0.016 4.656 4.640 0.001 0.000 0.252 530 D C 0.955 177.265 176.300 0.016 0.000 1.180 530 D CA -0.674 53.412 54.000 0.143 0.000 0.894 530 D CB 0.049 40.832 40.800 -0.029 0.000 1.111 530 D HN 0.317 nan 8.370 nan 0.000 0.544 531 W N 4.643 125.953 121.300 0.016 0.000 2.392 531 W HA -0.073 4.589 4.660 0.003 0.000 0.279 531 W C 0.739 177.236 176.519 -0.037 0.000 1.225 531 W CA 0.180 57.539 57.345 0.025 0.000 1.233 531 W CB -0.688 28.790 29.460 0.030 0.000 1.122 531 W HN 0.305 nan 8.180 nan 0.000 0.561 532 R N 0.917 120.732 120.500 -1.142 0.000 2.235 532 R HA -0.050 4.291 4.340 0.001 0.000 0.213 532 R C 2.069 178.041 176.300 -0.547 0.000 1.059 532 R CA 1.063 56.555 56.100 -1.013 0.000 0.997 532 R CB -0.262 29.399 30.300 -1.065 0.000 0.884 532 R HN 0.413 nan 8.270 nan 0.000 0.462 533 Q N 0.316 119.782 119.800 -0.557 0.000 2.403 533 Q HA 0.083 4.423 4.340 0.001 0.000 0.203 533 Q C 0.871 176.657 176.000 -0.358 0.000 0.932 533 Q CA 0.098 55.565 55.803 -0.561 0.000 0.945 533 Q CB 0.598 28.713 28.738 -1.038 0.000 1.045 533 Q HN 0.234 nan 8.270 nan 0.000 0.511 534 G N 1.394 110.081 108.800 -0.188 0.000 2.634 534 G HA2 0.094 4.054 3.960 0.001 0.000 0.255 534 G HA3 0.094 4.054 3.960 0.001 0.000 0.255 534 G C -0.371 174.485 174.900 -0.073 0.000 1.205 534 G CA -0.543 44.553 45.100 -0.006 0.000 0.884 534 G HN 0.040 nan 8.290 nan 0.000 0.549 535 K N 1.615 121.956 120.400 -0.099 0.000 2.298 535 K HA 0.201 4.522 4.320 0.001 0.000 0.280 535 K C -2.141 174.441 176.600 -0.030 0.000 1.032 535 K CA -1.175 54.992 56.287 -0.200 0.000 0.958 535 K CB 1.121 33.321 32.500 -0.500 0.000 0.978 535 K HN 0.305 nan 8.250 nan 0.000 0.472 536 P HA 0.060 nan 4.420 nan 0.000 0.275 536 P C -0.719 176.729 177.300 0.248 0.000 1.228 536 P CA -0.308 62.880 63.100 0.148 0.000 0.786 536 P CB 0.823 32.608 31.700 0.142 0.000 0.927 537 V N 4.211 124.273 119.914 0.247 0.000 2.444 537 V HA 0.332 4.452 4.120 0.001 0.000 0.294 537 V C 0.782 177.072 176.094 0.326 0.000 1.022 537 V CA -0.801 61.649 62.300 0.251 0.000 0.850 537 V CB 1.371 33.301 31.823 0.178 0.000 0.992 537 V HN 0.450 nan 8.190 nan 0.000 0.426 538 R N 2.892 123.596 120.500 0.339 0.000 2.401 538 R HA 0.498 4.839 4.340 0.001 0.000 0.299 538 R C -0.891 175.659 176.300 0.416 0.000 1.064 538 R CA -0.211 56.170 56.100 0.469 0.000 1.000 538 R CB 1.139 31.683 30.300 0.407 0.000 0.973 538 R HN 0.515 nan 8.270 nan 0.000 0.438 539 V N 4.649 124.837 119.914 0.456 0.000 2.409 539 V HA 0.285 4.406 4.120 0.001 0.000 0.291 539 V C -0.163 176.094 176.094 0.271 0.000 1.020 539 V CA -0.746 61.692 62.300 0.229 0.000 0.848 539 V CB 1.945 33.772 31.823 0.007 0.000 0.990 539 V HN 0.438 nan 8.190 nan 0.000 0.430 540 V N 5.974 125.992 119.914 0.174 0.000 2.459 540 V HA 0.534 4.655 4.120 0.001 0.000 0.295 540 V C 0.095 176.225 176.094 0.060 0.000 1.029 540 V CA -0.789 61.631 62.300 0.200 0.000 0.874 540 V CB 1.971 33.895 31.823 0.169 0.000 0.985 540 V HN 0.785 nan 8.190 nan 0.000 0.438 541 R N 3.481 124.037 120.500 0.092 0.000 2.346 541 R HA 0.394 4.734 4.340 0.001 0.000 0.311 541 R C -0.283 176.052 176.300 0.059 0.000 0.983 541 R CA -0.465 55.653 56.100 0.030 0.000 0.880 541 R CB 1.297 31.615 30.300 0.029 0.000 1.100 541 R HN 0.760 nan 8.270 nan 0.000 0.453 542 N N 3.074 121.789 118.700 0.025 0.000 2.466 542 N HA 0.052 4.792 4.740 0.001 0.000 0.294 542 N C 1.019 176.538 175.510 0.014 0.000 1.129 542 N CA -0.429 52.641 53.050 0.032 0.000 0.931 542 N CB 1.352 39.853 38.487 0.023 0.000 1.193 542 N HN 0.510 nan 8.380 nan 0.000 0.500 543 M N 2.377 121.984 119.600 0.011 0.000 2.267 543 M HA -0.056 4.424 4.480 0.001 0.000 0.263 543 M C 1.223 177.519 176.300 -0.008 0.000 1.063 543 M CA 1.566 56.864 55.300 -0.004 0.000 1.090 543 M CB -0.321 32.272 32.600 -0.011 0.000 1.392 543 M HN 0.405 nan 8.290 nan 0.000 0.422 544 K N 0.764 121.166 120.400 0.003 0.000 2.362 544 K HA 0.053 4.374 4.320 0.001 0.000 0.200 544 K C 2.071 178.684 176.600 0.021 0.000 1.046 544 K CA 0.902 57.194 56.287 0.010 0.000 0.952 544 K CB -0.573 31.936 32.500 0.016 0.000 0.753 544 K HN 0.672 nan 8.250 nan 0.000 0.466 545 G N 0.871 109.679 108.800 0.013 0.000 2.498 545 G HA2 -0.188 3.773 3.960 0.001 0.000 0.219 545 G HA3 -0.188 3.773 3.960 0.001 0.000 0.219 545 G C 1.361 176.212 174.900 -0.081 0.000 1.119 545 G CA 0.714 45.816 45.100 0.003 0.000 0.766 545 G HN 0.405 nan 8.290 nan 0.000 0.552 546 G N 0.529 109.289 108.800 -0.066 0.000 2.509 546 G HA2 -0.065 3.895 3.960 0.001 0.000 0.218 546 G HA3 -0.065 3.895 3.960 0.001 0.000 0.218 546 G C 1.741 176.598 174.900 -0.071 0.000 1.124 546 G CA 0.816 45.860 45.100 -0.093 0.000 0.776 546 G HN 0.408 nan 8.290 nan 0.000 0.547 547 K N -0.002 120.388 120.400 -0.017 0.000 2.097 547 K HA -0.064 4.256 4.320 0.001 0.000 0.206 547 K C 1.990 178.623 176.600 0.055 0.000 1.049 547 K CA 1.670 57.969 56.287 0.020 0.000 0.933 547 K CB -0.196 32.331 32.500 0.045 0.000 0.717 547 K HN 0.730 nan 8.250 nan 0.000 0.442 548 H N -3.029 116.030 119.070 -0.019 0.000 2.986 548 H HA 0.372 4.929 4.556 0.001 0.000 0.267 548 H C -0.340 174.980 175.328 -0.013 0.000 1.072 548 H CA -0.313 55.730 56.048 -0.009 0.000 1.202 548 H CB 0.625 30.394 29.762 0.011 0.000 1.535 548 H HN -0.043 nan 8.280 nan 0.000 0.522 549 S N 0.397 115.754 115.700 -0.570 0.000 2.521 549 S HA 0.237 4.707 4.470 0.001 0.000 0.295 549 S C 0.595 175.006 174.600 -0.315 0.000 1.098 549 S CA -0.843 57.074 58.200 -0.472 0.000 0.999 549 S CB 1.231 64.093 63.200 -0.563 0.000 1.034 549 S HN 0.606 nan 8.310 nan 0.000 0.483 550 K N 2.666 122.843 120.400 -0.372 0.000 2.486 550 K HA 0.036 4.357 4.320 0.001 0.000 0.194 550 K C 0.175 176.382 176.600 -0.655 0.000 1.033 550 K CA 0.881 56.871 56.287 -0.495 0.000 1.004 550 K CB -0.248 31.899 32.500 -0.588 0.000 0.798 550 K HN 0.661 nan 8.250 nan 0.000 0.495 551 Y N 1.520 121.583 120.300 -0.396 0.000 2.500 551 Y HA 0.293 4.843 4.550 0.001 0.000 0.270 551 Y C 1.154 176.886 175.900 -0.279 0.000 1.134 551 Y CA -0.373 57.417 58.100 -0.515 0.000 1.293 551 Y CB 0.149 38.117 38.460 -0.820 0.000 1.063 551 Y HN 0.094 nan 8.280 nan 0.000 0.534 552 A N 2.780 125.533 122.820 -0.111 0.000 2.498 552 A HA 0.228 4.548 4.320 0.001 0.000 0.239 552 A C -2.013 175.558 177.584 -0.021 0.000 1.068 552 A CA -1.170 50.833 52.037 -0.057 0.000 0.766 552 A CB -0.474 18.475 19.000 -0.086 0.000 1.003 552 A HN 0.042 nan 8.150 nan 0.000 0.497 553 P HA 0.184 nan 4.420 nan 0.000 0.272 553 P C 0.627 177.926 177.300 -0.001 0.000 1.223 553 P CA 0.431 63.549 63.100 0.030 0.000 0.784 553 P CB 1.034 32.766 31.700 0.054 0.000 0.923 554 A N 1.650 124.466 122.820 -0.006 0.000 1.969 554 A HA -0.112 4.209 4.320 0.001 0.000 0.218 554 A C 1.030 178.603 177.584 -0.019 0.000 1.169 554 A CA 1.320 53.346 52.037 -0.018 0.000 0.635 554 A CB -0.503 18.486 19.000 -0.018 0.000 0.810 554 A HN 0.732 nan 8.150 nan 0.000 0.445 555 E N -2.934 117.256 120.200 -0.017 0.000 2.340 555 E HA 0.466 4.816 4.350 0.001 0.000 0.273 555 E C 0.492 177.076 176.600 -0.028 0.000 0.891 555 E CA -0.253 56.127 56.400 -0.032 0.000 0.757 555 E CB 1.387 31.061 29.700 -0.044 0.000 1.231 555 E HN 0.742 nan 8.360 nan 0.000 0.439 556 G N 3.172 111.942 108.800 -0.051 0.000 2.574 556 G HA2 -0.281 3.680 3.960 0.001 0.000 0.286 556 G HA3 -0.281 3.680 3.960 0.001 0.000 0.286 556 G C -0.553 174.374 174.900 0.045 0.000 1.212 556 G CA 0.140 45.219 45.100 -0.036 0.000 0.979 556 G HN 0.648 nan 8.290 nan 0.000 0.557 557 N N 0.374 119.151 118.700 0.129 0.000 2.235 557 N HA 0.597 5.338 4.740 0.001 0.000 0.293 557 N C -0.649 175.044 175.510 0.305 0.000 1.083 557 N CA -0.601 52.585 53.050 0.226 0.000 0.801 557 N CB 2.417 41.082 38.487 0.296 0.000 1.559 557 N HN 0.782 nan 8.380 nan 0.000 0.472 558 R N 1.605 122.280 120.500 0.293 0.000 2.574 558 R HA 0.210 4.551 4.340 0.001 0.000 0.288 558 R C -1.551 174.975 176.300 0.377 0.000 1.004 558 R CA -0.628 55.627 56.100 0.258 0.000 0.895 558 R CB 1.469 31.863 30.300 0.156 0.000 1.191 558 R HN 0.536 nan 8.270 nan 0.000 0.444 559 Y N 4.226 124.692 120.300 0.275 0.000 2.436 559 Y HA 0.169 4.719 4.550 0.000 0.000 0.343 559 Y C -0.177 175.850 175.900 0.212 0.000 1.008 559 Y CA -0.112 58.172 58.100 0.307 0.000 1.241 559 Y CB 1.020 39.708 38.460 0.380 0.000 1.153 559 Y HN 0.667 nan 8.280 nan 0.000 0.521 560 D N 4.015 124.293 120.400 -0.203 0.000 2.369 560 D HA 0.286 4.927 4.640 0.001 0.000 0.211 560 D C 1.045 177.164 176.300 -0.300 0.000 1.077 560 D CA 1.143 55.060 54.000 -0.138 0.000 0.842 560 D CB 0.415 41.356 40.800 0.236 0.000 0.947 560 D HN 0.892 nan 8.370 nan 0.000 0.509 561 G N 0.571 108.855 108.800 -0.860 0.000 2.447 561 G HA2 -0.159 3.802 3.960 0.001 0.000 0.220 561 G HA3 -0.159 3.802 3.960 0.001 0.000 0.220 561 G C -0.993 173.955 174.900 0.080 0.000 1.261 561 G CA -0.902 43.879 45.100 -0.532 0.000 1.000 561 G HN 0.010 nan 8.290 nan 0.000 0.515 562 I N 1.096 121.735 120.570 0.115 0.000 2.395 562 I HA 0.547 4.718 4.170 0.001 0.000 0.289 562 I C 0.091 176.296 176.117 0.147 0.000 1.023 562 I CA -0.415 61.020 61.300 0.226 0.000 1.350 562 I CB 0.279 38.370 38.000 0.151 0.000 1.409 562 I HN 0.498 nan 8.210 nan 0.000 0.507 563 Y N 4.890 125.298 120.300 0.181 0.000 2.602 563 Y HA 0.533 5.084 4.550 0.002 0.000 0.342 563 Y C 0.158 176.159 175.900 0.168 0.000 1.029 563 Y CA -0.946 57.267 58.100 0.187 0.000 1.080 563 Y CB 2.292 40.865 38.460 0.188 0.000 1.284 563 Y HN 0.348 nan 8.280 nan 0.000 0.485 564 K N 0.777 121.400 120.400 0.371 0.000 2.426 564 K HA 0.546 4.867 4.320 0.001 0.000 0.251 564 K C -1.634 175.140 176.600 0.290 0.000 0.941 564 K CA -1.073 55.397 56.287 0.304 0.000 0.808 564 K CB 2.768 35.460 32.500 0.319 0.000 1.265 564 K HN 0.284 nan 8.250 nan 0.000 0.432 565 V N 3.136 123.192 119.914 0.237 0.000 2.405 565 V HA -0.004 4.116 4.120 0.001 0.000 0.264 565 V C 1.148 177.420 176.094 0.296 0.000 1.048 565 V CA -0.013 62.434 62.300 0.245 0.000 0.966 565 V CB 0.938 32.907 31.823 0.244 0.000 1.015 565 V HN 0.650 nan 8.190 nan 0.000 0.477 566 V N 4.221 124.279 119.914 0.240 0.000 2.649 566 V HA 0.103 4.224 4.120 0.001 0.000 0.248 566 V C 0.745 176.955 176.094 0.194 0.000 1.054 566 V CA 1.331 63.738 62.300 0.178 0.000 1.073 566 V CB -0.198 31.597 31.823 -0.047 0.000 0.699 566 V HN 0.901 nan 8.190 nan 0.000 0.463 567 K N -0.069 120.496 120.400 0.274 0.000 2.578 567 K HA 0.397 4.718 4.320 0.001 0.000 0.269 567 K C -2.081 174.826 176.600 0.512 0.000 0.941 567 K CA -0.715 55.741 56.287 0.281 0.000 0.847 567 K CB 2.145 34.733 32.500 0.147 0.000 1.397 567 K HN 0.180 nan 8.250 nan 0.000 0.422 568 Y N -0.109 120.403 120.300 0.353 0.000 2.504 568 Y HA 0.820 5.371 4.550 0.001 0.000 0.344 568 Y C -1.592 174.571 175.900 0.439 0.000 1.023 568 Y CA -1.020 57.208 58.100 0.214 0.000 1.020 568 Y CB 1.156 39.546 38.460 -0.116 0.000 1.282 568 Y HN 0.723 nan 8.280 nan 0.000 0.454 569 W N 2.448 123.814 121.300 0.111 0.000 3.296 569 W HA 0.858 5.518 4.660 0.001 0.000 0.314 569 W C -3.519 172.824 176.519 -0.292 0.000 1.238 569 W CA -2.429 54.906 57.345 -0.016 0.000 1.193 569 W CB 1.427 30.826 29.460 -0.102 0.000 1.383 569 W HN 0.446 nan 8.180 nan 0.000 0.545 570 P HA 0.307 nan 4.420 nan 0.000 0.286 570 P C -1.208 175.854 177.300 -0.396 0.000 1.261 570 P CA -0.075 62.426 63.100 -0.998 0.000 0.821 570 P CB 2.053 33.068 31.700 -1.141 0.000 1.013 571 E N 1.233 121.205 120.200 -0.381 0.000 2.343 571 E HA 0.452 4.802 4.350 0.001 0.000 0.278 571 E C -0.976 175.540 176.600 -0.141 0.000 0.910 571 E CA -1.125 55.191 56.400 -0.140 0.000 0.757 571 E CB 1.657 31.372 29.700 0.025 0.000 1.218 571 E HN 0.242 nan 8.360 nan 0.000 0.435 572 R N 1.945 122.395 120.500 -0.084 0.000 2.221 572 R HA 0.364 4.705 4.340 0.001 0.000 0.327 572 R C 0.430 176.704 176.300 -0.043 0.000 1.033 572 R CA -0.132 55.930 56.100 -0.065 0.000 0.887 572 R CB 1.467 31.729 30.300 -0.065 0.000 1.057 572 R HN 0.709 nan 8.270 nan 0.000 0.455 573 G N 1.804 110.587 108.800 -0.028 0.000 2.553 573 G HA2 -0.012 3.948 3.960 0.001 0.000 0.278 573 G HA3 -0.012 3.948 3.960 0.001 0.000 0.278 573 G C 0.364 175.242 174.900 -0.037 0.000 1.349 573 G CA -0.442 44.649 45.100 -0.014 0.000 1.037 573 G HN 0.453 nan 8.290 nan 0.000 0.508 574 K N -0.111 120.275 120.400 -0.024 0.000 2.063 574 K HA -0.133 4.187 4.320 0.001 0.000 0.208 574 K C 2.896 179.450 176.600 -0.077 0.000 1.048 574 K CA 1.866 58.130 56.287 -0.039 0.000 0.928 574 K CB -0.421 32.068 32.500 -0.018 0.000 0.713 574 K HN 0.471 nan 8.250 nan 0.000 0.442 575 S N -0.442 115.217 115.700 -0.068 0.000 2.392 575 S HA -0.151 4.320 4.470 0.001 0.000 0.232 575 S C 1.803 176.168 174.600 -0.392 0.000 1.041 575 S CA 1.371 59.485 58.200 -0.145 0.000 1.026 575 S CB -0.711 62.498 63.200 0.014 0.000 0.845 575 S HN 0.533 nan 8.310 nan 0.000 0.465 576 G N -0.561 108.046 108.800 -0.321 0.000 2.184 576 G HA2 -0.128 3.832 3.960 0.001 0.000 0.206 576 G HA3 -0.128 3.832 3.960 0.001 0.000 0.206 576 G C -0.178 174.502 174.900 -0.367 0.000 0.995 576 G CA -0.088 44.790 45.100 -0.369 0.000 0.651 576 G HN 0.457 nan 8.290 nan 0.000 0.511 577 F N 0.496 120.429 119.950 -0.029 0.000 2.425 577 F HA 0.695 5.223 4.527 0.001 0.000 0.331 577 F C 0.735 176.492 175.800 -0.071 0.000 1.085 577 F CA -1.406 56.572 58.000 -0.037 0.000 1.028 577 F CB 1.460 40.449 39.000 -0.019 0.000 1.177 577 F HN 0.092 nan 8.300 nan 0.000 0.487 578 L N 3.458 124.750 121.223 0.115 0.000 2.380 578 L HA 0.552 4.892 4.340 0.001 0.000 0.273 578 L C -0.752 176.052 176.870 -0.110 0.000 1.138 578 L CA -0.305 54.489 54.840 -0.076 0.000 0.832 578 L CB 0.926 42.906 42.059 -0.131 0.000 1.124 578 L HN 0.510 nan 8.230 nan 0.000 0.454 579 V N 5.226 125.006 119.914 -0.224 0.000 2.769 579 V HA 0.440 4.560 4.120 0.001 0.000 0.312 579 V C -1.269 174.566 176.094 -0.432 0.000 1.061 579 V CA -0.582 61.583 62.300 -0.226 0.000 0.931 579 V CB 2.090 33.798 31.823 -0.191 0.000 1.010 579 V HN 0.809 nan 8.190 nan 0.000 0.433 580 W N 5.798 126.980 121.300 -0.196 0.000 2.338 580 W HA 0.640 5.301 4.660 0.001 0.000 0.307 580 W C 0.338 176.562 176.519 -0.491 0.000 1.167 580 W CA -0.448 56.713 57.345 -0.306 0.000 1.208 580 W CB 0.980 30.359 29.460 -0.135 0.000 1.228 580 W HN 0.342 nan 8.180 nan 0.000 0.499 581 R N 3.065 123.148 120.500 -0.695 0.000 2.778 581 R HA 0.555 4.895 4.340 0.001 0.000 0.277 581 R C -1.524 174.109 176.300 -1.112 0.000 0.977 581 R CA -1.452 54.065 56.100 -0.971 0.000 0.950 581 R CB 1.659 30.885 30.300 -1.791 0.000 1.165 581 R HN 0.506 nan 8.270 nan 0.000 0.474 582 Y N 0.474 120.611 120.300 -0.271 0.000 2.492 582 Y HA 0.431 4.981 4.550 0.001 0.000 0.346 582 Y C -0.469 175.586 175.900 0.258 0.000 0.997 582 Y CA -1.147 57.030 58.100 0.128 0.000 1.025 582 Y CB 2.059 40.642 38.460 0.206 0.000 1.263 582 Y HN 0.334 nan 8.280 nan 0.000 0.454 583 L N 4.075 125.600 121.223 0.503 0.000 2.305 583 L HA 0.687 5.027 4.340 0.001 0.000 0.284 583 L C -1.859 175.078 176.870 0.111 0.000 1.013 583 L CA -0.594 54.432 54.840 0.310 0.000 0.819 583 L CB 0.800 43.042 42.059 0.306 0.000 1.227 583 L HN 0.568 nan 8.230 nan 0.000 0.417 584 L N 5.344 126.463 121.223 -0.172 0.000 2.329 584 L HA 0.663 5.003 4.340 0.001 0.000 0.279 584 L C -0.216 176.609 176.870 -0.076 0.000 1.014 584 L CA -0.237 54.457 54.840 -0.243 0.000 0.814 584 L CB 1.737 43.380 42.059 -0.694 0.000 1.257 584 L HN 0.644 nan 8.230 nan 0.000 0.424 585 R N 2.072 122.658 120.500 0.143 0.000 2.621 585 R HA 0.528 4.869 4.340 0.001 0.000 0.292 585 R C -0.649 175.798 176.300 0.245 0.000 0.969 585 R CA -0.889 55.299 56.100 0.148 0.000 0.887 585 R CB 1.439 31.537 30.300 -0.335 0.000 1.180 585 R HN 0.590 nan 8.270 nan 0.000 0.450 586 R N 1.873 122.372 120.500 -0.002 0.000 2.491 586 R HA 0.017 4.358 4.340 0.001 0.000 0.283 586 R C -1.027 175.270 176.300 -0.005 0.000 1.072 586 R CA 0.331 56.145 56.100 -0.477 0.000 1.048 586 R CB 0.559 30.492 30.300 -0.612 0.000 0.983 586 R HN 0.517 nan 8.270 nan 0.000 0.450 587 D N 2.786 123.152 120.400 -0.056 0.000 2.429 587 D HA 0.203 4.844 4.640 0.001 0.000 0.255 587 D C -1.907 174.355 176.300 -0.063 0.000 1.257 587 D CA -0.305 53.691 54.000 -0.006 0.000 0.890 587 D CB 0.458 41.216 40.800 -0.070 0.000 1.267 587 D HN 0.432 nan 8.370 nan 0.000 0.521 588 D N 0.751 121.105 120.400 -0.077 0.000 2.931 588 D HA 0.086 4.726 4.640 0.001 0.000 0.215 588 D C 1.027 177.287 176.300 -0.066 0.000 1.297 588 D CA -0.262 53.697 54.000 -0.069 0.000 0.892 588 D CB 1.875 42.613 40.800 -0.104 0.000 1.642 588 D HN 0.188 nan 8.370 nan 0.000 0.560 589 T N -0.070 114.458 114.554 -0.043 0.000 3.055 589 T HA 0.085 4.435 4.350 0.001 0.000 0.265 589 T C 0.669 175.339 174.700 -0.050 0.000 1.111 589 T CA 0.381 62.457 62.100 -0.040 0.000 1.118 589 T CB 0.129 68.982 68.868 -0.025 0.000 0.909 589 T HN 0.270 nan 8.240 nan 0.000 0.501 590 E N 3.515 123.683 120.200 -0.055 0.000 2.344 590 E HA 0.215 4.565 4.350 0.001 0.000 0.270 590 E C -2.332 174.197 176.600 -0.120 0.000 1.021 590 E CA -2.213 54.146 56.400 -0.068 0.000 0.887 590 E CB 0.599 30.271 29.700 -0.046 0.000 0.997 590 E HN 0.341 nan 8.360 nan 0.000 0.429 591 P HA -0.043 nan 4.420 nan 0.000 0.269 591 P C -0.748 176.369 177.300 -0.304 0.000 1.215 591 P CA 0.116 63.105 63.100 -0.186 0.000 0.780 591 P CB 0.539 32.151 31.700 -0.148 0.000 0.898 592 E N 3.298 123.215 120.200 -0.472 0.000 2.465 592 E HA -0.028 4.323 4.350 0.001 0.000 0.260 592 E C -1.472 174.636 176.600 -0.821 0.000 0.980 592 E CA -1.053 54.803 56.400 -0.906 0.000 0.927 592 E CB -0.131 28.638 29.700 -1.551 0.000 0.934 592 E HN 0.363 nan 8.360 nan 0.000 0.459 593 P HA -0.166 nan 4.420 nan 0.000 0.223 593 P C 0.233 177.484 177.300 -0.082 0.000 1.144 593 P CA 1.066 64.028 63.100 -0.231 0.000 0.783 593 P CB 0.005 31.682 31.700 -0.039 0.000 0.771 594 W N -0.768 120.569 121.300 0.061 0.000 3.290 594 W HA 0.239 4.900 4.660 0.003 0.000 0.287 594 W C 0.308 176.863 176.519 0.059 0.000 1.288 594 W CA 0.066 57.453 57.345 0.070 0.000 1.725 594 W CB -1.724 27.817 29.460 0.134 0.000 1.103 594 W HN -0.214 nan 8.180 nan 0.000 0.670 595 T N -1.708 112.775 114.554 -0.118 0.000 2.874 595 T HA 0.307 4.657 4.350 0.001 0.000 0.281 595 T C 1.227 175.922 174.700 -0.007 0.000 0.994 595 T CA -0.554 61.534 62.100 -0.019 0.000 1.015 595 T CB 1.984 70.774 68.868 -0.130 0.000 1.028 595 T HN -0.016 nan 8.240 nan 0.000 0.523 596 R N 0.818 121.329 120.500 0.017 0.000 2.091 596 R HA -0.084 4.257 4.340 0.001 0.000 0.238 596 R C 1.986 178.275 176.300 -0.018 0.000 1.136 596 R CA 1.748 57.853 56.100 0.008 0.000 0.959 596 R CB -1.315 28.994 30.300 0.016 0.000 0.856 596 R HN 0.872 nan 8.270 nan 0.000 0.437 597 E N -1.266 118.913 120.200 -0.035 0.000 2.077 597 E HA -0.035 4.316 4.350 0.001 0.000 0.193 597 E C 1.867 178.426 176.600 -0.067 0.000 0.989 597 E CA 1.529 57.901 56.400 -0.047 0.000 0.800 597 E CB -0.605 29.062 29.700 -0.055 0.000 0.746 597 E HN 0.548 nan 8.360 nan 0.000 0.452 598 G N 0.851 109.588 108.800 -0.105 0.000 2.402 598 G HA2 -0.270 3.691 3.960 0.001 0.000 0.216 598 G HA3 -0.270 3.691 3.960 0.001 0.000 0.216 598 G C 1.353 176.209 174.900 -0.073 0.000 1.162 598 G CA 0.689 45.715 45.100 -0.124 0.000 0.777 598 G HN 0.146 nan 8.290 nan 0.000 0.539 599 K N 0.295 120.668 120.400 -0.045 0.000 2.063 599 K HA -0.101 4.220 4.320 0.001 0.000 0.208 599 K C 2.123 178.711 176.600 -0.019 0.000 1.048 599 K CA 1.440 57.717 56.287 -0.017 0.000 0.928 599 K CB -0.107 32.397 32.500 0.006 0.000 0.713 599 K HN 0.137 nan 8.250 nan 0.000 0.442 600 D N 0.083 120.470 120.400 -0.022 0.000 2.117 600 D HA -0.136 4.505 4.640 0.001 0.000 0.198 600 D C 1.906 178.192 176.300 -0.023 0.000 0.982 600 D CA 1.010 54.999 54.000 -0.019 0.000 0.828 600 D CB -0.047 40.743 40.800 -0.017 0.000 0.967 600 D HN 0.139 nan 8.370 nan 0.000 0.464 601 R N 0.193 120.674 120.500 -0.032 0.000 2.075 601 R HA -0.078 4.263 4.340 0.001 0.000 0.232 601 R C 2.046 178.328 176.300 -0.030 0.000 1.126 601 R CA 1.457 57.538 56.100 -0.032 0.000 0.963 601 R CB -0.234 30.041 30.300 -0.040 0.000 0.858 601 R HN 0.010 nan 8.270 nan 0.000 0.435 602 T N 0.508 115.041 114.554 -0.035 0.000 2.665 602 T HA -0.237 4.114 4.350 0.001 0.000 0.268 602 T C 1.728 176.411 174.700 -0.028 0.000 1.035 602 T CA 1.899 63.979 62.100 -0.034 0.000 1.151 602 T CB -0.252 68.596 68.868 -0.033 0.000 0.862 602 T HN 0.343 nan 8.240 nan 0.000 0.438 603 R N 0.590 121.077 120.500 -0.022 0.000 2.073 603 R HA -0.030 4.310 4.340 0.001 0.000 0.229 603 R C 2.582 178.872 176.300 -0.017 0.000 1.120 603 R CA 1.348 57.437 56.100 -0.018 0.000 0.967 603 R CB -0.221 30.071 30.300 -0.013 0.000 0.862 603 R HN 0.444 nan 8.270 nan 0.000 0.436 604 Q N 0.352 120.143 119.800 -0.016 0.000 2.096 604 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 604 Q C 1.770 177.762 176.000 -0.014 0.000 0.982 604 Q CA 1.537 57.331 55.803 -0.014 0.000 0.850 604 Q CB 0.048 28.777 28.738 -0.014 0.000 0.901 604 Q HN 0.450 nan 8.270 nan 0.000 0.422 605 L N -1.194 120.018 121.223 -0.017 0.000 2.509 605 L HA 0.174 4.515 4.340 0.001 0.000 0.222 605 L C 1.185 178.042 176.870 -0.021 0.000 1.123 605 L CA 0.593 55.422 54.840 -0.017 0.000 0.856 605 L CB 0.001 42.050 42.059 -0.018 0.000 0.985 605 L HN 0.540 nan 8.230 nan 0.000 0.456 606 G N 1.300 110.086 108.800 -0.023 0.000 2.171 606 G HA2 -0.249 3.712 3.960 0.001 0.000 0.238 606 G HA3 -0.249 3.712 3.960 0.001 0.000 0.238 606 G C 0.082 174.959 174.900 -0.037 0.000 1.039 606 G CA -0.281 44.804 45.100 -0.025 0.000 0.759 606 G HN 0.215 nan 8.290 nan 0.000 0.501 607 L N 1.234 122.429 121.223 -0.047 0.000 2.367 607 L HA 0.621 4.962 4.340 0.001 0.000 0.275 607 L C 1.048 177.874 176.870 -0.072 0.000 1.129 607 L CA 0.475 55.271 54.840 -0.073 0.000 0.839 607 L CB 0.963 42.971 42.059 -0.085 0.000 1.133 607 L HN 0.485 nan 8.230 nan 0.000 0.453 608 T N 0.276 114.778 114.554 -0.088 0.000 2.864 608 T HA 0.437 4.788 4.350 0.001 0.000 0.299 608 T C -0.419 174.222 174.700 -0.098 0.000 1.166 608 T CA -1.031 61.025 62.100 -0.073 0.000 1.007 608 T CB 1.550 70.391 68.868 -0.046 0.000 1.219 608 T HN 0.408 nan 8.240 nan 0.000 0.506 609 M N 3.164 122.718 119.600 -0.076 0.000 2.338 609 M HA 0.166 4.647 4.480 0.001 0.000 0.360 609 M C 0.235 176.502 176.300 -0.055 0.000 1.547 609 M CA 0.381 55.635 55.300 -0.076 0.000 1.001 609 M CB -0.130 32.440 32.600 -0.050 0.000 2.008 609 M HN 0.564 nan 8.290 nan 0.000 0.464 610 Q N 0.000 119.759 119.800 -0.068 0.000 2.315 610 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 610 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 610 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 610 Q HN 0.000 nan 8.270 nan 0.000 0.481