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 1k2p_1_B DATA FIRST_RESID 397 DATA SEQUENCE IDPKDLTFLK ELGTGQFGVV KYGKWRGQYD VAIKMIKEGS MSEDEFIEEA DATA SEQUENCE KVMMNLSHEK LVQLYGVCTK QRPIFIITEY MANGCLLNYL REMRHRFQTQ DATA SEQUENCE QLLEMCKDVC EAMEYLESKQ FLHRDLAARN CLVNDQGVVK VSDFGLSRYV DATA SEQUENCE LDDEYTSSVG SKFPVRWSPP EVLMYSKFSS KSDIWAFGVL MWEIYSLGKM DATA SEQUENCE PYERFTNSET AEHIAQGLRL YRPHLASEKV YTIMYSCWHE KADERPTFKI DATA SEQUENCE LLSNILDV 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 397 I HA 0.000 nan 4.170 nan 0.000 0.288 397 I C 0.000 176.175 176.117 0.096 0.000 1.063 397 I CA 0.000 61.325 61.300 0.043 0.000 1.566 397 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 398 D N 5.240 125.676 120.400 0.059 0.000 2.382 398 D HA 0.121 4.761 4.640 -0.001 0.000 0.259 398 D C -2.325 174.082 176.300 0.180 0.000 1.224 398 D CA -1.011 53.033 54.000 0.074 0.000 0.894 398 D CB 0.889 41.590 40.800 -0.166 0.000 1.127 398 D HN -0.071 nan 8.370 nan 0.000 0.487 399 P HA -0.004 nan 4.420 nan 0.000 0.263 399 P C 0.254 177.694 177.300 0.234 0.000 1.276 399 P CA -0.084 63.163 63.100 0.244 0.000 0.986 399 P CB 0.500 32.344 31.700 0.240 0.000 1.105 400 K N 1.857 122.368 120.400 0.185 0.000 2.412 400 K HA -0.248 4.071 4.320 -0.001 0.000 0.202 400 K C 0.164 176.888 176.600 0.207 0.000 1.042 400 K CA 1.383 57.795 56.287 0.209 0.000 0.934 400 K CB -0.111 32.508 32.500 0.198 0.000 0.742 400 K HN 0.464 nan 8.250 nan 0.000 0.492 401 D N -0.079 120.418 120.400 0.162 0.000 2.303 401 D HA 0.393 5.033 4.640 -0.001 0.000 0.236 401 D C -0.838 175.479 176.300 0.028 0.000 1.068 401 D CA -0.591 53.473 54.000 0.107 0.000 0.830 401 D CB 0.643 41.494 40.800 0.085 0.000 1.109 401 D HN 0.181 nan 8.370 nan 0.000 0.496 402 L N -0.022 121.120 121.223 -0.134 0.000 2.720 402 L HA 0.643 4.983 4.340 -0.001 0.000 0.261 402 L C -0.528 175.907 176.870 -0.724 0.000 1.046 402 L CA -1.157 53.548 54.840 -0.226 0.000 0.886 402 L CB 1.352 43.443 42.059 0.054 0.000 1.493 402 L HN 0.096 nan 8.230 nan 0.000 0.407 403 T N 1.315 115.540 114.554 -0.548 0.000 2.903 403 T HA 0.511 4.861 4.350 -0.001 0.000 0.314 403 T C -0.653 173.663 174.700 -0.641 0.000 1.078 403 T CA 0.501 62.209 62.100 -0.654 0.000 1.114 403 T CB -0.160 68.539 68.868 -0.281 0.000 0.987 403 T HN 0.508 nan 8.240 nan 0.000 0.548 404 F N -0.190 119.727 119.950 -0.055 0.000 2.622 404 F HA 0.560 5.087 4.527 -0.001 0.000 0.318 404 F C -0.487 175.273 175.800 -0.067 0.000 1.135 404 F CA -1.255 56.700 58.000 -0.076 0.000 1.015 404 F CB 0.741 39.687 39.000 -0.091 0.000 1.275 404 F HN 0.322 nan 8.300 nan 0.000 0.457 405 L N 1.972 123.278 121.223 0.138 0.000 3.211 405 L HA 0.365 4.704 4.340 -0.001 0.000 0.175 405 L C 0.780 177.667 176.870 0.028 0.000 1.378 405 L CA -0.184 54.692 54.840 0.061 0.000 0.987 405 L CB 0.390 42.447 42.059 -0.004 0.000 1.457 405 L HN 0.740 nan 8.230 nan 0.000 0.628 406 K N -0.829 119.575 120.400 0.006 0.000 2.359 406 K HA 0.433 4.753 4.320 -0.001 0.000 0.261 406 K C -0.419 176.191 176.600 0.016 0.000 1.050 406 K CA -0.706 55.586 56.287 0.009 0.000 1.053 406 K CB 1.086 33.595 32.500 0.015 0.000 1.492 406 K HN -0.101 nan 8.250 nan 0.000 0.640 407 E N -0.837 119.381 120.200 0.030 0.000 2.404 407 E HA 0.269 4.618 4.350 -0.001 0.000 0.264 407 E C -0.305 176.339 176.600 0.074 0.000 0.946 407 E CA -0.569 55.857 56.400 0.042 0.000 0.806 407 E CB 1.787 31.504 29.700 0.029 0.000 1.334 407 E HN 0.498 nan 8.360 nan 0.000 0.429 408 L N -0.726 120.545 121.223 0.080 0.000 2.777 408 L HA 0.447 4.787 4.340 -0.001 0.000 0.172 408 L C 1.105 178.011 176.870 0.060 0.000 1.179 408 L CA 1.198 56.091 54.840 0.088 0.000 0.859 408 L CB 0.026 42.146 42.059 0.102 0.000 1.269 408 L HN 0.802 nan 8.230 nan 0.000 0.511 409 G N -2.089 106.743 108.800 0.053 0.000 2.401 409 G HA2 0.304 4.263 3.960 -0.001 0.000 0.068 409 G HA3 0.304 4.263 3.960 -0.001 0.000 0.068 409 G C -1.003 173.925 174.900 0.046 0.000 0.911 409 G CA 0.345 45.472 45.100 0.045 0.000 1.242 409 G HN 0.057 nan 8.290 nan 0.000 0.504 410 T N -0.492 114.088 114.554 0.043 0.000 2.894 410 T HA 0.648 4.998 4.350 -0.001 0.000 0.309 410 T C 0.486 175.211 174.700 0.042 0.000 1.208 410 T CA 0.376 62.505 62.100 0.048 0.000 1.016 410 T CB 1.786 70.679 68.868 0.042 0.000 1.192 410 T HN 1.286 nan 8.240 nan 0.000 0.491 411 G N -0.009 108.825 108.800 0.056 0.000 2.451 411 G HA2 0.246 4.206 3.960 -0.001 0.000 0.188 411 G HA3 0.246 4.206 3.960 -0.001 0.000 0.188 411 G C 0.683 175.606 174.900 0.039 0.000 1.512 411 G CA 0.238 45.367 45.100 0.048 0.000 0.679 411 G HN 0.545 nan 8.290 nan 0.000 0.640 412 Q N -1.720 118.123 119.800 0.071 0.000 2.254 412 Q HA 0.467 4.807 4.340 -0.001 0.000 0.259 412 Q C 1.195 177.081 176.000 -0.189 0.000 0.815 412 Q CA 0.027 55.801 55.803 -0.047 0.000 0.961 412 Q CB 0.674 29.378 28.738 -0.056 0.000 1.140 412 Q HN 0.430 nan 8.270 nan 0.000 0.502 413 F N -1.700 118.242 119.950 -0.013 0.000 2.453 413 F HA 0.573 5.100 4.527 -0.000 0.000 0.239 413 F C 1.426 177.220 175.800 -0.011 0.000 1.013 413 F CA 0.398 58.387 58.000 -0.018 0.000 1.025 413 F CB -0.185 38.796 39.000 -0.033 0.000 1.214 413 F HN 0.066 nan 8.300 nan 0.000 0.681 414 G N -0.450 108.493 108.800 0.238 0.000 3.291 414 G HA2 0.467 4.426 3.960 -0.001 0.000 0.173 414 G HA3 0.467 4.426 3.960 -0.001 0.000 0.173 414 G C -1.333 173.626 174.900 0.098 0.000 1.099 414 G CA -0.005 45.171 45.100 0.127 0.000 0.794 414 G HN 0.213 nan 8.290 nan 0.000 0.651 415 V N -0.476 119.488 119.914 0.082 0.000 2.488 415 V HA 0.621 4.740 4.120 -0.001 0.000 0.277 415 V C 0.152 176.286 176.094 0.066 0.000 1.046 415 V CA -0.894 61.447 62.300 0.068 0.000 0.986 415 V CB 0.917 32.777 31.823 0.061 0.000 0.989 415 V HN 0.748 nan 8.190 nan 0.000 0.475 416 V N 6.295 126.242 119.914 0.056 0.000 2.347 416 V HA 0.551 4.670 4.120 -0.001 0.000 0.280 416 V C 0.219 176.343 176.094 0.049 0.000 1.021 416 V CA -0.401 61.928 62.300 0.048 0.000 0.847 416 V CB 0.889 32.742 31.823 0.049 0.000 0.990 416 V HN 1.103 nan 8.190 nan 0.000 0.444 417 K N 5.206 125.621 120.400 0.025 0.000 2.632 417 K HA 0.778 5.097 4.320 -0.001 0.000 0.267 417 K C -0.717 175.912 176.600 0.048 0.000 1.028 417 K CA 0.039 56.340 56.287 0.022 0.000 1.045 417 K CB 0.910 33.393 32.500 -0.029 0.000 1.400 417 K HN 0.725 nan 8.250 nan 0.000 0.522 418 Y N -0.843 119.472 120.300 0.024 0.000 2.477 418 Y HA 0.683 5.233 4.550 -0.001 0.000 0.347 418 Y C 0.030 175.907 175.900 -0.038 0.000 0.981 418 Y CA -0.756 57.332 58.100 -0.019 0.000 1.033 418 Y CB 2.194 40.580 38.460 -0.124 0.000 1.245 418 Y HN 0.757 nan 8.280 nan 0.000 0.455 419 G N -0.421 108.336 108.800 -0.072 0.000 2.548 419 G HA2 0.740 4.700 3.960 -0.001 0.000 0.301 419 G HA3 0.740 4.700 3.960 -0.001 0.000 0.301 419 G C -1.144 173.702 174.900 -0.090 0.000 1.349 419 G CA -0.175 44.881 45.100 -0.073 0.000 0.792 419 G HN 1.615 nan 8.290 nan 0.000 0.481 420 K N -0.909 119.427 120.400 -0.108 0.000 2.358 420 K HA 0.620 4.939 4.320 -0.001 0.000 0.260 420 K C -1.466 175.124 176.600 -0.018 0.000 0.956 420 K CA -0.690 55.552 56.287 -0.076 0.000 0.834 420 K CB 1.725 34.161 32.500 -0.108 0.000 1.102 420 K HN 0.820 nan 8.250 nan 0.000 0.431 421 W N 3.152 124.329 121.300 -0.205 0.000 2.469 421 W HA 0.498 5.158 4.660 -0.000 0.000 0.320 421 W C 0.409 176.812 176.519 -0.194 0.000 1.086 421 W CA -0.652 56.574 57.345 -0.199 0.000 1.211 421 W CB 1.226 30.561 29.460 -0.208 0.000 1.298 421 W HN 0.810 nan 8.180 nan 0.000 0.525 422 R N 3.492 123.583 120.500 -0.682 0.000 3.758 422 R HA -0.189 4.150 4.340 -0.001 0.000 0.299 422 R C 1.056 177.150 176.300 -0.343 0.000 1.182 422 R CA 1.276 56.984 56.100 -0.653 0.000 0.809 422 R CB -2.359 27.425 30.300 -0.860 0.000 1.249 422 R HN 1.483 nan 8.270 nan 0.000 0.497 423 G N -1.979 106.675 108.800 -0.244 0.000 2.244 423 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.274 423 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.274 423 G C 0.600 175.415 174.900 -0.142 0.000 1.002 423 G CA 2.027 47.026 45.100 -0.169 0.000 0.740 423 G HN 1.042 nan 8.290 nan 0.000 0.516 424 Q N -3.663 116.046 119.800 -0.151 0.000 2.106 424 Q HA 0.587 4.926 4.340 -0.001 0.000 0.230 424 Q C 1.142 177.083 176.000 -0.099 0.000 0.720 424 Q CA 1.030 56.765 55.803 -0.114 0.000 0.899 424 Q CB 0.482 29.150 28.738 -0.117 0.000 1.232 424 Q HN 2.150 nan 8.270 nan 0.000 0.461 425 Y N 1.563 121.784 120.300 -0.131 0.000 2.341 425 Y HA 0.614 5.164 4.550 -0.001 0.000 0.340 425 Y C -0.620 175.227 175.900 -0.088 0.000 0.997 425 Y CA -1.274 56.737 58.100 -0.148 0.000 1.149 425 Y CB 0.463 38.721 38.460 -0.337 0.000 1.171 425 Y HN 0.305 nan 8.280 nan 0.000 0.494 426 D N 2.772 123.163 120.400 -0.014 0.000 2.304 426 D HA 0.464 5.104 4.640 -0.001 0.000 0.250 426 D C 0.290 176.672 176.300 0.135 0.000 1.107 426 D CA 0.560 54.575 54.000 0.025 0.000 0.885 426 D CB 1.906 42.735 40.800 0.049 0.000 1.192 426 D HN 0.859 nan 8.370 nan 0.000 0.436 427 V N -1.650 118.328 119.914 0.106 0.000 3.160 427 V HA 0.942 5.061 4.120 -0.001 0.000 0.310 427 V C -1.022 175.186 176.094 0.189 0.000 1.181 427 V CA -1.231 61.191 62.300 0.203 0.000 1.047 427 V CB 1.792 33.686 31.823 0.118 0.000 1.068 427 V HN 0.548 nan 8.190 nan 0.000 0.441 428 A N 2.833 125.776 122.820 0.205 0.000 2.343 428 A HA 0.839 5.159 4.320 -0.001 0.000 0.316 428 A C -0.623 176.995 177.584 0.057 0.000 1.104 428 A CA -0.638 51.501 52.037 0.170 0.000 0.768 428 A CB 1.345 20.455 19.000 0.184 0.000 1.213 428 A HN 1.537 nan 8.150 nan 0.000 0.456 429 I N 2.407 122.981 120.570 0.006 0.000 2.328 429 I HA 0.467 4.637 4.170 -0.001 0.000 0.287 429 I C -0.514 175.594 176.117 -0.015 0.000 1.012 429 I CA -0.537 60.730 61.300 -0.056 0.000 1.195 429 I CB 1.104 38.981 38.000 -0.205 0.000 1.350 429 I HN 0.615 nan 8.210 nan 0.000 0.464 430 K N 8.703 129.105 120.400 0.003 0.000 2.284 430 K HA 0.305 4.624 4.320 -0.001 0.000 0.287 430 K C -0.535 176.096 176.600 0.053 0.000 1.081 430 K CA -0.231 56.064 56.287 0.012 0.000 0.910 430 K CB 0.494 32.968 32.500 -0.045 0.000 1.088 430 K HN 0.789 nan 8.250 nan 0.000 0.478 431 M N 6.691 126.352 119.600 0.102 0.000 2.318 431 M HA 0.269 4.749 4.480 -0.001 0.000 0.347 431 M C -0.581 175.747 176.300 0.047 0.000 1.175 431 M CA -0.660 54.731 55.300 0.152 0.000 1.075 431 M CB 0.642 33.384 32.600 0.238 0.000 1.614 431 M HN 0.559 nan 8.290 nan 0.000 0.456 432 I N 2.125 122.679 120.570 -0.027 0.000 5.550 432 I HA 0.572 4.741 4.170 -0.001 0.000 0.161 432 I C -0.391 175.718 176.117 -0.012 0.000 0.815 432 I CA -0.373 60.913 61.300 -0.025 0.000 2.284 432 I CB -0.214 37.703 38.000 -0.138 0.000 1.323 432 I HN 0.538 nan 8.210 nan 0.000 0.477 433 K N 1.397 121.774 120.400 -0.039 0.000 2.571 433 K HA 0.192 4.511 4.320 -0.001 0.000 0.252 433 K C -1.037 175.527 176.600 -0.060 0.000 0.956 433 K CA -0.345 55.920 56.287 -0.036 0.000 0.822 433 K CB 2.034 34.532 32.500 -0.003 0.000 1.286 433 K HN 0.410 nan 8.250 nan 0.000 0.439 434 E N 1.257 121.413 120.200 -0.073 0.000 1.858 434 E HA 0.223 4.572 4.350 -0.001 0.000 0.278 434 E C 0.204 176.777 176.600 -0.045 0.000 1.172 434 E CA 0.097 56.453 56.400 -0.073 0.000 1.127 434 E CB -0.454 29.198 29.700 -0.081 0.000 1.084 434 E HN 0.814 nan 8.360 nan 0.000 0.455 435 G N 1.300 110.078 108.800 -0.035 0.000 4.731 435 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.219 435 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.219 435 G C 0.239 175.133 174.900 -0.011 0.000 0.668 435 G CA 0.239 45.327 45.100 -0.020 0.000 0.964 435 G HN 0.422 nan 8.290 nan 0.000 0.679 436 S N -0.649 115.043 115.700 -0.013 0.000 5.689 436 S HA 0.336 4.806 4.470 -0.001 0.000 0.127 436 S C 0.521 175.119 174.600 -0.003 0.000 1.086 436 S CA -0.094 58.108 58.200 0.003 0.000 1.406 436 S CB 0.062 63.276 63.200 0.024 0.000 2.070 436 S HN 0.228 nan 8.310 nan 0.000 0.631 437 M N 2.736 122.322 119.600 -0.022 0.000 2.157 437 M HA 0.482 4.962 4.480 -0.001 0.000 0.304 437 M C -0.701 175.527 176.300 -0.121 0.000 1.171 437 M CA 0.407 55.659 55.300 -0.080 0.000 1.157 437 M CB 0.933 33.427 32.600 -0.177 0.000 1.403 437 M HN 0.651 nan 8.290 nan 0.000 0.473 438 S N -0.237 115.375 115.700 -0.148 0.000 2.567 438 S HA 0.217 4.686 4.470 -0.001 0.000 0.270 438 S C -0.076 174.546 174.600 0.036 0.000 1.152 438 S CA -0.597 57.558 58.200 -0.076 0.000 0.835 438 S CB 1.082 64.281 63.200 -0.001 0.000 1.115 438 S HN 0.848 nan 8.310 nan 0.000 0.459 439 E N 0.345 120.629 120.200 0.140 0.000 2.333 439 E HA -0.148 4.201 4.350 -0.001 0.000 0.198 439 E C 0.083 176.849 176.600 0.278 0.000 1.007 439 E CA 1.635 58.265 56.400 0.383 0.000 0.845 439 E CB -0.592 29.230 29.700 0.204 0.000 0.766 439 E HN 0.710 nan 8.360 nan 0.000 0.507 440 D N 0.682 121.186 120.400 0.175 0.000 2.355 440 D HA -0.079 4.561 4.640 -0.001 0.000 0.206 440 D C 1.690 178.065 176.300 0.126 0.000 1.010 440 D CA 0.931 54.997 54.000 0.110 0.000 0.875 440 D CB 0.207 41.046 40.800 0.065 0.000 0.966 440 D HN 0.429 nan 8.370 nan 0.000 0.512 441 E N 1.153 121.459 120.200 0.177 0.000 2.060 441 E HA -0.129 4.220 4.350 -0.001 0.000 0.189 441 E C 1.562 178.304 176.600 0.237 0.000 0.974 441 E CA 0.674 57.170 56.400 0.160 0.000 0.808 441 E CB -0.889 28.880 29.700 0.115 0.000 0.768 441 E HN 0.505 nan 8.360 nan 0.000 0.453 442 F N -0.524 119.422 119.950 -0.007 0.000 2.797 442 F HA 0.295 4.822 4.527 -0.001 0.000 0.302 442 F C 1.660 177.453 175.800 -0.012 0.000 1.130 442 F CA -0.596 57.396 58.000 -0.013 0.000 1.387 442 F CB 0.044 39.014 39.000 -0.050 0.000 1.107 442 F HN 0.040 nan 8.300 nan 0.000 0.577 443 I N 1.608 122.067 120.570 -0.185 0.000 2.208 443 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 443 I C 2.512 178.523 176.117 -0.176 0.000 1.097 443 I CA 1.630 62.744 61.300 -0.310 0.000 1.363 443 I CB -0.626 37.291 38.000 -0.138 0.000 1.051 443 I HN 0.311 nan 8.210 nan 0.000 0.413 444 E N 0.908 121.071 120.200 -0.062 0.000 2.001 444 E HA -0.265 4.085 4.350 -0.001 0.000 0.195 444 E C 2.123 178.716 176.600 -0.011 0.000 1.002 444 E CA 1.965 58.353 56.400 -0.019 0.000 0.819 444 E CB -0.374 29.337 29.700 0.018 0.000 0.769 444 E HN 0.620 nan 8.360 nan 0.000 0.454 445 E N 0.144 120.358 120.200 0.024 0.000 2.171 445 E HA -0.215 4.135 4.350 -0.001 0.000 0.197 445 E C 1.966 178.570 176.600 0.008 0.000 0.997 445 E CA 0.929 57.366 56.400 0.062 0.000 0.810 445 E CB -0.134 29.638 29.700 0.120 0.000 0.738 445 E HN 0.303 nan 8.360 nan 0.000 0.467 446 A N 1.963 124.714 122.820 -0.115 0.000 1.845 446 A HA -0.210 4.110 4.320 -0.001 0.000 0.215 446 A C 2.018 179.529 177.584 -0.121 0.000 1.195 446 A CA 1.348 53.270 52.037 -0.191 0.000 0.616 446 A CB -0.231 18.475 19.000 -0.490 0.000 0.832 446 A HN -0.013 nan 8.150 nan 0.000 0.443 447 K N -0.091 120.240 120.400 -0.115 0.000 2.063 447 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 447 K C 1.982 178.564 176.600 -0.031 0.000 1.048 447 K CA 1.449 57.696 56.287 -0.067 0.000 0.928 447 K CB -1.175 31.292 32.500 -0.055 0.000 0.713 447 K HN 0.379 nan 8.250 nan 0.000 0.442 448 V N 1.338 121.252 119.914 -0.001 0.000 2.407 448 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 448 V C 2.408 178.494 176.094 -0.014 0.000 1.055 448 V CA 1.589 63.909 62.300 0.034 0.000 1.049 448 V CB -0.481 31.413 31.823 0.118 0.000 0.662 448 V HN 0.237 nan 8.190 nan 0.000 0.455 449 M N -1.097 118.498 119.600 -0.009 0.000 2.254 449 M HA -0.063 4.417 4.480 -0.001 0.000 0.265 449 M C 2.091 178.361 176.300 -0.050 0.000 1.066 449 M CA 1.641 56.918 55.300 -0.039 0.000 1.123 449 M CB -0.268 32.342 32.600 0.017 0.000 1.388 449 M HN 0.248 nan 8.290 nan 0.000 0.425 450 M N -0.654 118.918 119.600 -0.047 0.000 2.630 450 M HA -0.116 4.364 4.480 -0.001 0.000 0.254 450 M C 1.103 177.377 176.300 -0.044 0.000 1.092 450 M CA 0.950 56.225 55.300 -0.042 0.000 1.087 450 M CB -0.650 31.926 32.600 -0.039 0.000 1.453 450 M HN 0.357 nan 8.290 nan 0.000 0.509 451 N N 0.256 118.918 118.700 -0.063 0.000 2.494 451 N HA 0.014 4.754 4.740 -0.001 0.000 0.182 451 N C -0.450 174.995 175.510 -0.108 0.000 1.076 451 N CA 0.159 53.168 53.050 -0.068 0.000 0.908 451 N CB 0.392 38.842 38.487 -0.062 0.000 0.967 451 N HN 0.132 nan 8.380 nan 0.000 0.449 452 L N 1.158 122.291 121.223 -0.150 0.000 2.259 452 L HA 0.265 4.605 4.340 -0.001 0.000 0.288 452 L C -0.392 176.421 176.870 -0.095 0.000 1.051 452 L CA 0.190 54.907 54.840 -0.205 0.000 0.824 452 L CB 1.263 43.082 42.059 -0.400 0.000 1.206 452 L HN -0.235 nan 8.230 nan 0.000 0.429 453 S N 2.438 118.119 115.700 -0.031 0.000 2.571 453 S HA 0.722 5.191 4.470 -0.001 0.000 0.284 453 S C -1.397 173.269 174.600 0.109 0.000 1.128 453 S CA -0.660 57.551 58.200 0.019 0.000 0.970 453 S CB 1.500 64.710 63.200 0.018 0.000 1.039 453 S HN 0.673 nan 8.310 nan 0.000 0.485 454 H N 0.637 119.679 119.070 -0.048 0.000 3.139 454 H HA 0.206 4.762 4.556 -0.001 0.000 0.325 454 H C 0.272 175.552 175.328 -0.081 0.000 1.146 454 H CA -0.384 55.622 56.048 -0.071 0.000 1.351 454 H CB 0.974 30.686 29.762 -0.084 0.000 2.005 454 H HN 0.562 nan 8.280 nan 0.000 0.517 455 E N 2.676 122.650 120.200 -0.378 0.000 2.333 455 E HA -0.136 4.214 4.350 -0.001 0.000 0.200 455 E C 0.398 176.974 176.600 -0.040 0.000 1.010 455 E CA 1.534 57.818 56.400 -0.193 0.000 0.841 455 E CB 0.230 29.778 29.700 -0.252 0.000 0.757 455 E HN 0.376 nan 8.360 nan 0.000 0.508 456 K N -0.172 120.315 120.400 0.145 0.000 2.373 456 K HA 0.258 4.578 4.320 -0.001 0.000 0.202 456 K C -0.195 176.450 176.600 0.074 0.000 1.025 456 K CA -0.033 56.341 56.287 0.145 0.000 1.115 456 K CB 0.580 33.193 32.500 0.188 0.000 0.858 456 K HN 0.202 nan 8.250 nan 0.000 0.525 457 L N 1.206 122.466 121.223 0.062 0.000 2.329 457 L HA 0.341 4.680 4.340 -0.001 0.000 0.279 457 L C -0.139 176.787 176.870 0.094 0.000 1.014 457 L CA -1.104 53.746 54.840 0.017 0.000 0.814 457 L CB 2.236 44.207 42.059 -0.146 0.000 1.257 457 L HN -0.319 nan 8.230 nan 0.000 0.424 458 V N 3.211 123.242 119.914 0.195 0.000 2.479 458 V HA 0.003 4.122 4.120 -0.001 0.000 0.281 458 V C 0.375 176.508 176.094 0.065 0.000 1.031 458 V CA -0.372 61.982 62.300 0.090 0.000 1.038 458 V CB 0.818 32.679 31.823 0.064 0.000 0.981 458 V HN 0.813 nan 8.190 nan 0.000 0.478 459 Q N 5.065 124.797 119.800 -0.112 0.000 2.288 459 Q HA 0.488 4.827 4.340 -0.001 0.000 0.254 459 Q C -0.481 175.285 176.000 -0.390 0.000 0.932 459 Q CA -0.619 55.051 55.803 -0.221 0.000 0.902 459 Q CB 1.526 30.085 28.738 -0.299 0.000 1.203 459 Q HN 0.719 nan 8.270 nan 0.000 0.415 460 L N 4.733 125.809 121.223 -0.245 0.000 2.295 460 L HA 0.143 4.483 4.340 -0.001 0.000 0.288 460 L C -0.260 176.484 176.870 -0.210 0.000 1.079 460 L CA -0.363 54.342 54.840 -0.225 0.000 0.830 460 L CB 0.219 42.188 42.059 -0.150 0.000 1.200 460 L HN 0.829 nan 8.230 nan 0.000 0.438 461 Y N 4.503 124.726 120.300 -0.129 0.000 2.263 461 Y HA 0.141 4.690 4.550 -0.001 0.000 0.292 461 Y C 1.534 177.250 175.900 -0.308 0.000 1.130 461 Y CA 0.659 58.652 58.100 -0.178 0.000 1.179 461 Y CB 0.221 38.529 38.460 -0.253 0.000 0.998 461 Y HN 0.674 nan 8.280 nan 0.000 0.532 462 G N -1.065 107.607 108.800 -0.214 0.000 2.356 462 G HA2 0.437 4.397 3.960 -0.001 0.000 0.294 462 G HA3 0.437 4.397 3.960 -0.001 0.000 0.294 462 G C -2.023 172.775 174.900 -0.169 0.000 1.423 462 G CA -0.325 44.637 45.100 -0.230 0.000 0.806 462 G HN 0.175 nan 8.290 nan 0.000 0.527 463 V N -3.210 116.653 119.914 -0.085 0.000 2.876 463 V HA 0.705 4.824 4.120 -0.001 0.000 0.312 463 V C 0.017 176.166 176.094 0.091 0.000 1.085 463 V CA -1.104 61.227 62.300 0.051 0.000 0.945 463 V CB 1.265 33.199 31.823 0.184 0.000 1.017 463 V HN 1.402 nan 8.190 nan 0.000 0.428 464 C N 4.697 124.095 119.300 0.163 0.000 2.210 464 C HA 0.444 4.903 4.460 -0.001 0.000 0.377 464 C C 1.477 176.588 174.990 0.201 0.000 1.037 464 C CA 0.361 59.468 59.018 0.149 0.000 1.405 464 C CB -1.537 26.295 27.740 0.153 0.000 1.802 464 C HN 1.092 nan 8.230 nan 0.000 0.495 465 T N 1.929 116.588 114.554 0.175 0.000 4.280 465 T HA 0.255 4.605 4.350 -0.001 0.000 0.245 465 T C -0.108 174.668 174.700 0.128 0.000 1.100 465 T CA 0.053 62.268 62.100 0.192 0.000 1.137 465 T CB -0.210 68.677 68.868 0.032 0.000 1.296 465 T HN 0.733 nan 8.240 nan 0.000 0.998 466 K N 0.655 121.121 120.400 0.110 0.000 2.152 466 K HA 0.618 4.937 4.320 -0.001 0.000 0.257 466 K C -1.583 175.019 176.600 0.003 0.000 0.961 466 K CA -0.826 55.487 56.287 0.043 0.000 0.816 466 K CB 1.310 33.821 32.500 0.020 0.000 1.501 466 K HN 0.209 nan 8.250 nan 0.000 0.417 467 Q N 1.110 120.891 119.800 -0.031 0.000 2.327 467 Q HA 0.599 4.939 4.340 -0.001 0.000 0.270 467 Q C -1.565 174.375 176.000 -0.099 0.000 1.022 467 Q CA -0.260 55.507 55.803 -0.060 0.000 0.773 467 Q CB 0.877 29.594 28.738 -0.035 0.000 1.251 467 Q HN 0.637 nan 8.270 nan 0.000 0.457 468 R N 1.181 121.595 120.500 -0.144 0.000 3.584 468 R HA 0.187 4.527 4.340 -0.001 0.000 0.258 468 R C -2.782 173.367 176.300 -0.251 0.000 0.869 468 R CA -1.211 54.780 56.100 -0.182 0.000 0.773 468 R CB -0.950 29.223 30.300 -0.211 0.000 1.456 468 R HN 0.361 nan 8.270 nan 0.000 0.495 469 P HA 0.040 nan 4.420 nan 0.000 0.258 469 P C -0.216 176.839 177.300 -0.408 0.000 1.187 469 P CA 0.113 63.041 63.100 -0.286 0.000 0.767 469 P CB 0.137 31.695 31.700 -0.238 0.000 0.770 470 I N 5.028 125.409 120.570 -0.314 0.000 2.664 470 I HA -0.049 4.120 4.170 -0.001 0.000 0.284 470 I C 0.611 176.683 176.117 -0.076 0.000 1.154 470 I CA 0.431 61.557 61.300 -0.291 0.000 1.402 470 I CB -0.855 36.824 38.000 -0.534 0.000 1.395 470 I HN 0.254 nan 8.210 nan 0.000 0.545 471 F N 7.278 127.180 119.950 -0.080 0.000 2.619 471 F HA 0.314 4.840 4.527 -0.001 0.000 0.350 471 F C 0.906 176.671 175.800 -0.058 0.000 1.259 471 F CA -0.801 57.167 58.000 -0.054 0.000 1.204 471 F CB -0.527 38.466 39.000 -0.012 0.000 1.556 471 F HN 0.240 nan 8.300 nan 0.000 0.650 472 I N 3.423 124.053 120.570 0.100 0.000 2.519 472 I HA 0.133 4.303 4.170 -0.001 0.000 0.287 472 I C -0.142 175.957 176.117 -0.030 0.000 1.047 472 I CA -0.431 60.882 61.300 0.020 0.000 1.381 472 I CB 1.091 39.069 38.000 -0.037 0.000 1.417 472 I HN 0.115 nan 8.210 nan 0.000 0.540 473 I N 5.325 125.843 120.570 -0.086 0.000 2.382 473 I HA 0.272 4.441 4.170 -0.001 0.000 0.286 473 I C 0.379 176.478 176.117 -0.029 0.000 1.002 473 I CA 0.144 61.385 61.300 -0.098 0.000 1.135 473 I CB 1.719 39.555 38.000 -0.274 0.000 1.288 473 I HN 0.657 nan 8.210 nan 0.000 0.448 474 T N 1.298 115.868 114.554 0.026 0.000 2.883 474 T HA 0.503 4.852 4.350 -0.001 0.000 0.284 474 T C -0.175 174.592 174.700 0.113 0.000 1.041 474 T CA -0.941 61.143 62.100 -0.028 0.000 1.007 474 T CB 1.178 69.994 68.868 -0.088 0.000 1.220 474 T HN 0.482 nan 8.240 nan 0.000 0.552 475 E N 0.528 120.681 120.200 -0.077 0.000 2.328 475 E HA 0.089 4.439 4.350 -0.001 0.000 0.265 475 E C -1.170 175.517 176.600 0.146 0.000 1.057 475 E CA -0.473 55.984 56.400 0.095 0.000 0.916 475 E CB 0.164 29.801 29.700 -0.106 0.000 0.993 475 E HN 0.577 nan 8.360 nan 0.000 0.446 476 Y N 5.732 126.119 120.300 0.145 0.000 2.544 476 Y HA 0.036 4.586 4.550 -0.001 0.000 0.330 476 Y C -0.409 175.520 175.900 0.049 0.000 1.136 476 Y CA -0.041 58.105 58.100 0.077 0.000 1.417 476 Y CB 0.470 38.974 38.460 0.073 0.000 1.229 476 Y HN 0.455 nan 8.280 nan 0.000 0.532 477 M N 7.494 126.687 119.600 -0.678 0.000 2.060 477 M HA 0.297 4.776 4.480 -0.001 0.000 0.342 477 M C 1.039 176.949 176.300 -0.651 0.000 1.031 477 M CA -0.423 54.593 55.300 -0.474 0.000 0.981 477 M CB 0.584 33.017 32.600 -0.278 0.000 1.376 477 M HN 0.895 nan 8.290 nan 0.000 0.397 478 A N 3.130 125.696 122.820 -0.423 0.000 1.997 478 A HA -0.168 4.151 4.320 -0.001 0.000 0.221 478 A C 1.526 179.039 177.584 -0.118 0.000 1.172 478 A CA 1.822 53.762 52.037 -0.162 0.000 0.645 478 A CB -0.327 18.712 19.000 0.065 0.000 0.813 478 A HN 0.785 nan 8.150 nan 0.000 0.454 479 N N -0.732 117.862 118.700 -0.176 0.000 2.270 479 N HA 0.276 5.016 4.740 -0.001 0.000 0.198 479 N C 1.040 176.462 175.510 -0.147 0.000 1.117 479 N CA 0.972 53.929 53.050 -0.155 0.000 0.845 479 N CB 0.363 38.649 38.487 -0.334 0.000 0.980 479 N HN 0.643 nan 8.380 nan 0.000 0.486 480 G N 1.014 109.716 108.800 -0.164 0.000 2.562 480 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.250 480 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.250 480 G C 0.267 175.107 174.900 -0.100 0.000 1.269 480 G CA -0.081 44.954 45.100 -0.108 0.000 0.919 480 G HN 0.497 nan 8.290 nan 0.000 0.574 481 C N -0.588 118.691 119.300 -0.035 0.000 2.539 481 C HA 0.718 5.178 4.460 -0.001 0.000 0.392 481 C C 2.128 177.130 174.990 0.021 0.000 1.269 481 C CA 0.019 59.028 59.018 -0.015 0.000 2.250 481 C CB 0.679 28.423 27.740 0.007 0.000 2.584 481 C HN 1.374 nan 8.230 nan 0.000 0.589 482 L N 2.454 123.687 121.223 0.018 0.000 2.042 482 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 482 L C 2.313 179.246 176.870 0.105 0.000 1.076 482 L CA 1.640 56.520 54.840 0.067 0.000 0.749 482 L CB -0.795 41.285 42.059 0.034 0.000 0.893 482 L HN 0.922 nan 8.230 nan 0.000 0.432 483 L N -0.555 120.713 121.223 0.075 0.000 2.043 483 L HA -0.312 4.028 4.340 -0.001 0.000 0.212 483 L C 2.106 179.030 176.870 0.091 0.000 1.075 483 L CA 2.277 57.165 54.840 0.081 0.000 0.752 483 L CB -0.508 41.596 42.059 0.074 0.000 0.891 483 L HN 0.522 nan 8.230 nan 0.000 0.432 484 N N -2.042 116.718 118.700 0.101 0.000 2.354 484 N HA -0.199 4.541 4.740 -0.001 0.000 0.179 484 N C 1.688 177.287 175.510 0.148 0.000 1.021 484 N CA 0.487 53.600 53.050 0.104 0.000 0.887 484 N CB -0.028 38.516 38.487 0.095 0.000 0.974 484 N HN 0.216 nan 8.380 nan 0.000 0.437 485 Y N 1.803 122.117 120.300 0.023 0.000 2.153 485 Y HA 0.002 4.551 4.550 -0.001 0.000 0.289 485 Y C 1.954 177.907 175.900 0.088 0.000 1.127 485 Y CA 1.015 59.150 58.100 0.059 0.000 1.131 485 Y CB -0.411 38.089 38.460 0.067 0.000 0.995 485 Y HN -0.041 nan 8.280 nan 0.000 0.505 486 L N -0.253 121.019 121.223 0.081 0.000 2.081 486 L HA -0.270 4.069 4.340 -0.001 0.000 0.212 486 L C 2.136 178.989 176.870 -0.028 0.000 1.080 486 L CA 1.354 56.146 54.840 -0.079 0.000 0.754 486 L CB -0.411 41.585 42.059 -0.106 0.000 0.893 486 L HN 0.106 nan 8.230 nan 0.000 0.433 487 R N 0.915 121.409 120.500 -0.010 0.000 2.313 487 R HA 0.012 4.351 4.340 -0.001 0.000 0.199 487 R C 0.200 176.362 176.300 -0.230 0.000 0.958 487 R CA -0.053 56.037 56.100 -0.017 0.000 1.047 487 R CB -0.777 29.554 30.300 0.051 0.000 0.955 487 R HN 0.589 nan 8.270 nan 0.000 0.481 488 E N 1.563 121.608 120.200 -0.258 0.000 2.829 488 E HA -0.167 4.183 4.350 -0.001 0.000 0.264 488 E C 0.921 177.204 176.600 -0.530 0.000 0.922 488 E CA 0.062 56.268 56.400 -0.324 0.000 0.960 488 E CB 0.479 29.966 29.700 -0.355 0.000 0.918 488 E HN -0.156 nan 8.360 nan 0.000 0.497 489 M N 2.356 121.797 119.600 -0.265 0.000 3.267 489 M HA -0.234 4.245 4.480 -0.001 0.000 0.277 489 M C 0.964 177.185 176.300 -0.132 0.000 1.045 489 M CA 1.911 57.127 55.300 -0.140 0.000 1.055 489 M CB -1.466 31.096 32.600 -0.063 0.000 1.224 489 M HN 0.541 nan 8.290 nan 0.000 0.557 490 R N 2.281 122.702 120.500 -0.132 0.000 2.459 490 R HA 0.069 4.408 4.340 -0.001 0.000 0.301 490 R C -0.385 175.819 176.300 -0.161 0.000 1.286 490 R CA 0.074 56.125 56.100 -0.083 0.000 1.046 490 R CB -1.024 29.212 30.300 -0.107 0.000 1.071 490 R HN 0.416 nan 8.270 nan 0.000 0.512 491 H N 1.764 120.775 119.070 -0.098 0.000 4.313 491 H HA 0.046 4.602 4.556 -0.001 0.000 0.194 491 H C 0.309 175.561 175.328 -0.127 0.000 1.339 491 H CA 0.229 56.238 56.048 -0.064 0.000 1.317 491 H CB -0.493 29.270 29.762 0.002 0.000 1.521 491 H HN 0.125 nan 8.280 nan 0.000 0.809 492 R N 1.527 121.885 120.500 -0.238 0.000 3.710 492 R HA 0.151 4.491 4.340 -0.001 0.000 0.201 492 R C -0.860 175.194 176.300 -0.410 0.000 1.641 492 R CA -0.034 55.914 56.100 -0.254 0.000 1.390 492 R CB -0.330 29.809 30.300 -0.268 0.000 1.341 492 R HN 0.275 nan 8.270 nan 0.000 0.728 493 F N 0.694 120.618 119.950 -0.043 0.000 2.477 493 F HA 0.256 4.782 4.527 -0.001 0.000 0.335 493 F C 0.172 175.950 175.800 -0.036 0.000 1.130 493 F CA -1.090 56.877 58.000 -0.055 0.000 0.948 493 F CB 2.043 40.994 39.000 -0.082 0.000 1.154 493 F HN 0.135 nan 8.300 nan 0.000 0.439 494 Q N 1.231 121.149 119.800 0.197 0.000 2.235 494 Q HA 0.314 4.654 4.340 -0.001 0.000 0.256 494 Q C 0.973 177.047 176.000 0.123 0.000 0.951 494 Q CA -0.510 55.366 55.803 0.121 0.000 0.890 494 Q CB 1.649 30.435 28.738 0.081 0.000 1.279 494 Q HN 0.628 nan 8.270 nan 0.000 0.444 495 T N 1.078 115.703 114.554 0.119 0.000 2.760 495 T HA -0.248 4.101 4.350 -0.001 0.000 0.269 495 T C 1.199 175.986 174.700 0.145 0.000 1.047 495 T CA 1.688 63.889 62.100 0.167 0.000 1.139 495 T CB -0.033 68.962 68.868 0.212 0.000 0.855 495 T HN 0.514 nan 8.240 nan 0.000 0.471 496 Q N 0.892 120.761 119.800 0.114 0.000 2.030 496 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 496 Q C 2.427 178.486 176.000 0.097 0.000 0.986 496 Q CA 1.544 57.406 55.803 0.100 0.000 0.843 496 Q CB -0.411 28.375 28.738 0.079 0.000 0.904 496 Q HN 0.378 nan 8.270 nan 0.000 0.420 497 Q N -0.369 119.496 119.800 0.108 0.000 2.245 497 Q HA -0.024 4.316 4.340 -0.001 0.000 0.201 497 Q C 1.577 177.612 176.000 0.059 0.000 0.955 497 Q CA 0.711 56.589 55.803 0.125 0.000 0.870 497 Q CB -0.159 28.705 28.738 0.210 0.000 0.945 497 Q HN 0.301 nan 8.270 nan 0.000 0.461 498 L N -0.027 121.178 121.223 -0.030 0.000 2.046 498 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 498 L C 2.082 178.836 176.870 -0.194 0.000 1.077 498 L CA 1.481 56.141 54.840 -0.300 0.000 0.747 498 L CB -0.871 40.856 42.059 -0.553 0.000 0.896 498 L HN 0.363 nan 8.230 nan 0.000 0.432 499 L N -0.955 120.294 121.223 0.043 0.000 2.109 499 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 499 L C 2.454 179.391 176.870 0.112 0.000 1.086 499 L CA 1.446 56.389 54.840 0.171 0.000 0.760 499 L CB -0.565 41.623 42.059 0.214 0.000 0.910 499 L HN 0.338 nan 8.230 nan 0.000 0.437 500 E N -0.137 120.113 120.200 0.084 0.000 2.130 500 E HA -0.273 4.077 4.350 -0.001 0.000 0.196 500 E C 2.160 178.804 176.600 0.074 0.000 0.998 500 E CA 1.545 57.993 56.400 0.079 0.000 0.806 500 E CB -0.216 29.530 29.700 0.077 0.000 0.738 500 E HN 0.554 nan 8.360 nan 0.000 0.459 501 M N -0.324 119.304 119.600 0.046 0.000 2.086 501 M HA -0.190 4.289 4.480 -0.001 0.000 0.261 501 M C 2.679 179.030 176.300 0.084 0.000 1.067 501 M CA 1.310 56.632 55.300 0.038 0.000 1.116 501 M CB -0.521 32.059 32.600 -0.033 0.000 1.348 501 M HN 0.139 nan 8.290 nan 0.000 0.407 502 C N 0.449 119.812 119.300 0.105 0.000 2.411 502 C HA -0.138 4.321 4.460 -0.001 0.000 0.279 502 C C 2.756 177.924 174.990 0.296 0.000 1.288 502 C CA 0.832 59.982 59.018 0.221 0.000 1.764 502 C CB -1.073 26.804 27.740 0.229 0.000 1.974 502 C HN 0.506 nan 8.230 nan 0.000 0.498 503 K N 0.997 121.509 120.400 0.186 0.000 2.031 503 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 503 K C 1.466 178.123 176.600 0.094 0.000 1.049 503 K CA 1.676 58.046 56.287 0.138 0.000 0.939 503 K CB -0.309 32.252 32.500 0.102 0.000 0.717 503 K HN 0.373 nan 8.250 nan 0.000 0.438 504 D N 0.666 121.117 120.400 0.085 0.000 2.123 504 D HA -0.145 4.495 4.640 -0.001 0.000 0.196 504 D C 2.005 178.332 176.300 0.045 0.000 0.992 504 D CA 1.068 55.103 54.000 0.058 0.000 0.833 504 D CB -0.252 40.579 40.800 0.052 0.000 0.954 504 D HN 0.043 nan 8.370 nan 0.000 0.455 505 V N 0.379 120.348 119.914 0.092 0.000 2.358 505 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 505 V C 2.713 178.783 176.094 -0.040 0.000 1.047 505 V CA 1.155 63.508 62.300 0.090 0.000 1.035 505 V CB -0.514 31.462 31.823 0.255 0.000 0.658 505 V HN 0.323 nan 8.190 nan 0.000 0.452 506 C N 0.324 119.624 119.300 -0.001 0.000 2.429 506 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 506 C C 2.751 177.569 174.990 -0.287 0.000 1.262 506 C CA 1.389 60.240 59.018 -0.279 0.000 1.733 506 C CB -0.946 26.734 27.740 -0.100 0.000 2.010 506 C HN 0.651 nan 8.230 nan 0.000 0.483 507 E N 0.569 120.674 120.200 -0.159 0.000 2.051 507 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 507 E C 2.388 178.731 176.600 -0.428 0.000 0.991 507 E CA 1.440 57.726 56.400 -0.191 0.000 0.799 507 E CB -0.316 29.368 29.700 -0.026 0.000 0.748 507 E HN 0.728 nan 8.360 nan 0.000 0.449 508 A N 1.189 123.783 122.820 -0.376 0.000 1.902 508 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 508 A C 2.126 179.424 177.584 -0.476 0.000 1.181 508 A CA 1.322 53.090 52.037 -0.449 0.000 0.623 508 A CB -0.268 18.598 19.000 -0.223 0.000 0.818 508 A HN 0.110 nan 8.150 nan 0.000 0.443 509 M N -0.511 118.735 119.600 -0.590 0.000 2.319 509 M HA -0.042 4.437 4.480 -0.001 0.000 0.265 509 M C 1.946 177.708 176.300 -0.896 0.000 1.068 509 M CA 1.079 55.796 55.300 -0.972 0.000 1.118 509 M CB -1.196 30.275 32.600 -1.882 0.000 1.395 509 M HN 0.578 nan 8.290 nan 0.000 0.435 510 E N -0.504 119.354 120.200 -0.570 0.000 2.047 510 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 510 E C 1.840 178.415 176.600 -0.042 0.000 0.987 510 E CA 1.271 57.568 56.400 -0.172 0.000 0.799 510 E CB -0.064 29.586 29.700 -0.082 0.000 0.752 510 E HN 0.399 nan 8.360 nan 0.000 0.449 511 Y N 0.951 121.034 120.300 -0.361 0.000 2.352 511 Y HA -0.067 4.483 4.550 -0.001 0.000 0.292 511 Y C 2.285 178.042 175.900 -0.238 0.000 1.136 511 Y CA 0.622 58.544 58.100 -0.296 0.000 1.227 511 Y CB -0.205 38.002 38.460 -0.423 0.000 0.991 511 Y HN 0.053 nan 8.280 nan 0.000 0.545 512 L N -0.599 120.521 121.223 -0.172 0.000 2.056 512 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 512 L C 2.426 179.273 176.870 -0.039 0.000 1.078 512 L CA 1.652 56.408 54.840 -0.139 0.000 0.749 512 L CB -0.477 41.505 42.059 -0.129 0.000 0.901 512 L HN 0.205 nan 8.230 nan 0.000 0.433 513 E N 0.425 120.616 120.200 -0.014 0.000 2.038 513 E HA -0.261 4.089 4.350 -0.001 0.000 0.195 513 E C 2.263 178.883 176.600 0.033 0.000 1.000 513 E CA 1.962 58.420 56.400 0.097 0.000 0.803 513 E CB 0.056 29.895 29.700 0.232 0.000 0.750 513 E HN 0.493 nan 8.360 nan 0.000 0.448 514 S N 0.739 116.421 115.700 -0.030 0.000 2.370 514 S HA -0.230 4.239 4.470 -0.001 0.000 0.226 514 S C 1.930 176.458 174.600 -0.120 0.000 1.033 514 S CA 1.624 59.770 58.200 -0.089 0.000 1.011 514 S CB -0.364 62.718 63.200 -0.197 0.000 0.852 514 S HN 0.177 nan 8.310 nan 0.000 0.457 515 K N 1.266 121.563 120.400 -0.172 0.000 2.555 515 K HA 0.045 4.364 4.320 -0.001 0.000 0.193 515 K C 0.197 176.749 176.600 -0.079 0.000 1.032 515 K CA 0.527 56.720 56.287 -0.157 0.000 1.004 515 K CB -0.497 31.865 32.500 -0.230 0.000 0.804 515 K HN 0.316 nan 8.250 nan 0.000 0.496 516 Q N -1.076 118.718 119.800 -0.010 0.000 2.478 516 Q HA -0.250 4.089 4.340 -0.001 0.000 0.286 516 Q C -1.108 174.859 176.000 -0.056 0.000 1.299 516 Q CA 0.962 56.798 55.803 0.056 0.000 0.826 516 Q CB -2.787 26.078 28.738 0.212 0.000 1.199 516 Q HN 0.433 nan 8.270 nan 0.000 0.451 517 F N 0.341 120.162 119.950 -0.216 0.000 2.427 517 F HA 0.495 5.022 4.527 -0.001 0.000 0.348 517 F C 0.004 175.753 175.800 -0.085 0.000 1.125 517 F CA -0.863 56.981 58.000 -0.261 0.000 0.989 517 F CB 0.882 39.685 39.000 -0.328 0.000 1.165 517 F HN 0.067 nan 8.300 nan 0.000 0.442 518 L N 5.970 127.030 121.223 -0.272 0.000 2.371 518 L HA 0.163 4.503 4.340 -0.001 0.000 0.272 518 L C 1.254 178.113 176.870 -0.017 0.000 1.124 518 L CA -0.274 54.538 54.840 -0.046 0.000 0.816 518 L CB 0.923 42.971 42.059 -0.018 0.000 1.129 518 L HN 0.704 nan 8.230 nan 0.000 0.448 519 H N 3.666 122.808 119.070 0.120 0.000 2.497 519 H HA 0.011 4.567 4.556 -0.001 0.000 0.282 519 H C 1.752 177.174 175.328 0.157 0.000 1.003 519 H CA 1.139 57.302 56.048 0.192 0.000 1.307 519 H CB 0.485 30.366 29.762 0.198 0.000 1.437 519 H HN 0.697 nan 8.280 nan 0.000 0.544 520 R N -0.055 120.639 120.500 0.323 0.000 2.991 520 R HA -0.235 4.105 4.340 -0.001 0.000 0.236 520 R C -0.811 175.658 176.300 0.282 0.000 0.788 520 R CA 2.079 58.339 56.100 0.268 0.000 1.764 520 R CB -1.558 28.854 30.300 0.187 0.000 1.289 520 R HN 0.407 nan 8.270 nan 0.000 0.583 521 D N 0.457 121.076 120.400 0.365 0.000 2.405 521 D HA 0.313 4.953 4.640 -0.001 0.000 0.264 521 D C -1.529 174.790 176.300 0.032 0.000 1.240 521 D CA -0.393 53.730 54.000 0.204 0.000 0.893 521 D CB 0.807 41.711 40.800 0.174 0.000 1.198 521 D HN 0.172 nan 8.370 nan 0.000 0.514 522 L N 2.614 123.813 121.223 -0.039 0.000 2.265 522 L HA 0.871 5.210 4.340 -0.001 0.000 0.289 522 L C -0.918 175.893 176.870 -0.099 0.000 1.033 522 L CA -0.105 54.621 54.840 -0.192 0.000 0.814 522 L CB 0.752 42.795 42.059 -0.027 0.000 1.203 522 L HN 0.348 nan 8.230 nan 0.000 0.423 523 A N 3.690 126.388 122.820 -0.204 0.000 2.601 523 A HA 0.716 5.035 4.320 -0.001 0.000 0.291 523 A C 0.450 177.974 177.584 -0.099 0.000 1.075 523 A CA -0.111 51.757 52.037 -0.281 0.000 0.671 523 A CB 0.595 18.994 19.000 -1.003 0.000 1.277 523 A HN 0.945 nan 8.150 nan 0.000 0.417 524 A N 0.235 123.067 122.820 0.020 0.000 2.070 524 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 524 A C 1.902 179.486 177.584 0.000 0.000 1.159 524 A CA 1.943 54.006 52.037 0.044 0.000 0.656 524 A CB -0.606 18.454 19.000 0.100 0.000 0.800 524 A HN 1.051 nan 8.150 nan 0.000 0.453 525 R N -0.305 120.159 120.500 -0.060 0.000 2.148 525 R HA -0.014 4.326 4.340 -0.001 0.000 0.227 525 R C 0.733 177.010 176.300 -0.038 0.000 1.103 525 R CA 1.767 57.834 56.100 -0.055 0.000 0.983 525 R CB -0.648 29.584 30.300 -0.113 0.000 0.874 525 R HN 0.523 nan 8.270 nan 0.000 0.451 526 N N -0.573 118.100 118.700 -0.046 0.000 2.268 526 N HA 0.150 4.889 4.740 -0.001 0.000 0.204 526 N C -1.057 174.486 175.510 0.055 0.000 1.124 526 N CA -0.363 52.699 53.050 0.019 0.000 0.838 526 N CB 0.735 39.245 38.487 0.038 0.000 0.994 526 N HN 0.119 nan 8.380 nan 0.000 0.489 527 C N 0.866 120.181 119.300 0.026 0.000 2.456 527 C HA 0.564 5.024 4.460 -0.001 0.000 0.325 527 C C -0.074 174.916 174.990 0.001 0.000 1.217 527 C CA -1.012 58.025 59.018 0.033 0.000 1.687 527 C CB 0.429 28.187 27.740 0.030 0.000 2.270 527 C HN 0.265 nan 8.230 nan 0.000 0.499 528 L N 2.396 123.610 121.223 -0.015 0.000 2.319 528 L HA 0.863 5.203 4.340 -0.001 0.000 0.267 528 L C -0.681 176.119 176.870 -0.117 0.000 1.011 528 L CA -0.637 54.161 54.840 -0.071 0.000 0.818 528 L CB 1.538 43.551 42.059 -0.076 0.000 1.316 528 L HN 0.312 nan 8.230 nan 0.000 0.432 529 V N 0.734 120.524 119.914 -0.207 0.000 2.588 529 V HA 0.424 4.544 4.120 -0.001 0.000 0.304 529 V C -0.549 175.386 176.094 -0.265 0.000 1.042 529 V CA -0.831 61.292 62.300 -0.295 0.000 0.877 529 V CB 1.752 33.189 31.823 -0.643 0.000 0.996 529 V HN 0.913 nan 8.190 nan 0.000 0.425 530 N N 1.870 120.461 118.700 -0.183 0.000 2.538 530 N HA 0.215 4.955 4.740 -0.001 0.000 0.292 530 N C 0.549 176.001 175.510 -0.096 0.000 1.262 530 N CA -0.381 52.592 53.050 -0.129 0.000 0.976 530 N CB 0.280 38.729 38.487 -0.064 0.000 1.161 530 N HN 0.621 nan 8.380 nan 0.000 0.598 531 D N -1.537 118.843 120.400 -0.033 0.000 2.271 531 D HA -0.210 4.429 4.640 -0.001 0.000 0.207 531 D C 1.136 177.444 176.300 0.015 0.000 0.983 531 D CA 1.339 55.343 54.000 0.007 0.000 0.878 531 D CB -0.138 40.686 40.800 0.041 0.000 0.920 531 D HN 0.535 nan 8.370 nan 0.000 0.479 532 Q N -0.866 118.937 119.800 0.005 0.000 2.408 532 Q HA 0.250 4.590 4.340 -0.001 0.000 0.205 532 Q C 1.486 177.506 176.000 0.033 0.000 0.919 532 Q CA 0.916 56.731 55.803 0.020 0.000 0.932 532 Q CB 0.437 29.185 28.738 0.016 0.000 1.058 532 Q HN 0.401 nan 8.270 nan 0.000 0.517 533 G N -1.054 107.751 108.800 0.008 0.000 2.176 533 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.232 533 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.232 533 G C -0.208 174.705 174.900 0.021 0.000 0.986 533 G CA 0.094 45.223 45.100 0.049 0.000 0.643 533 G HN 0.171 nan 8.290 nan 0.000 0.522 534 V N 1.436 121.343 119.914 -0.012 0.000 2.508 534 V HA 0.424 4.544 4.120 -0.001 0.000 0.281 534 V C 0.962 177.034 176.094 -0.037 0.000 1.041 534 V CA -0.303 61.993 62.300 -0.007 0.000 1.016 534 V CB 1.621 33.441 31.823 -0.005 0.000 0.984 534 V HN 0.261 nan 8.190 nan 0.000 0.478 535 V N 6.541 126.448 119.914 -0.011 0.000 2.407 535 V HA 0.430 4.549 4.120 -0.001 0.000 0.278 535 V C 0.146 176.243 176.094 0.006 0.000 1.037 535 V CA -0.643 61.647 62.300 -0.017 0.000 0.900 535 V CB 1.198 33.026 31.823 0.009 0.000 0.983 535 V HN 0.843 nan 8.190 nan 0.000 0.459 536 K N 3.263 123.665 120.400 0.003 0.000 2.427 536 K HA 0.603 4.922 4.320 -0.001 0.000 0.252 536 K C -1.023 175.613 176.600 0.060 0.000 0.931 536 K CA -0.799 55.506 56.287 0.029 0.000 0.793 536 K CB 2.849 35.363 32.500 0.025 0.000 1.211 536 K HN 0.466 nan 8.250 nan 0.000 0.426 537 V N 1.601 121.565 119.914 0.084 0.000 2.649 537 V HA 0.357 4.477 4.120 -0.001 0.000 0.292 537 V C -0.273 176.020 176.094 0.331 0.000 1.055 537 V CA 0.633 63.030 62.300 0.162 0.000 1.023 537 V CB 1.387 33.285 31.823 0.125 0.000 0.992 537 V HN 0.878 nan 8.190 nan 0.000 0.480 538 S N 2.935 118.875 115.700 0.401 0.000 2.998 538 S HA 0.469 4.938 4.470 -0.001 0.000 0.323 538 S C -0.099 174.727 174.600 0.377 0.000 1.141 538 S CA 0.293 58.723 58.200 0.384 0.000 0.873 538 S CB 1.214 64.484 63.200 0.116 0.000 1.315 538 S HN 1.022 nan 8.310 nan 0.000 0.637 539 D N -0.392 120.032 120.400 0.040 0.000 2.911 539 D HA -0.140 4.499 4.640 -0.001 0.000 0.227 539 D C -0.490 175.820 176.300 0.016 0.000 1.164 539 D CA 1.593 55.627 54.000 0.056 0.000 0.782 539 D CB -1.610 39.294 40.800 0.173 0.000 1.094 539 D HN 0.380 nan 8.370 nan 0.000 0.425 540 F N -2.757 117.120 119.950 -0.121 0.000 2.483 540 F HA 0.820 5.347 4.527 -0.001 0.000 0.329 540 F C 1.441 177.238 175.800 -0.005 0.000 1.064 540 F CA 0.086 57.922 58.000 -0.273 0.000 0.986 540 F CB 1.651 40.425 39.000 -0.377 0.000 1.218 540 F HN -0.099 nan 8.300 nan 0.000 0.484 541 G N 1.439 110.396 108.800 0.262 0.000 3.957 541 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.131 541 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.131 541 G C 0.509 175.551 174.900 0.236 0.000 2.236 541 G CA -0.021 45.212 45.100 0.221 0.000 1.096 541 G HN 1.100 nan 8.290 nan 0.000 0.322 542 L N 1.826 123.146 121.223 0.162 0.000 2.610 542 L HA 0.562 4.901 4.340 -0.001 0.000 0.232 542 L C 0.826 177.711 176.870 0.025 0.000 1.149 542 L CA 0.805 55.710 54.840 0.108 0.000 0.872 542 L CB -0.334 41.795 42.059 0.116 0.000 0.992 542 L HN 0.079 nan 8.230 nan 0.000 0.447 543 S N 1.820 117.541 115.700 0.036 0.000 2.515 543 S HA 0.191 4.660 4.470 -0.001 0.000 0.285 543 S C 0.571 174.934 174.600 -0.394 0.000 1.265 543 S CA -0.500 57.651 58.200 -0.081 0.000 1.079 543 S CB 0.122 63.331 63.200 0.016 0.000 0.877 543 S HN 0.288 nan 8.310 nan 0.000 0.493 544 R N 1.313 121.601 120.500 -0.352 0.000 2.893 544 R HA 0.189 4.529 4.340 -0.001 0.000 0.279 544 R C 0.182 176.108 176.300 -0.624 0.000 1.076 544 R CA 0.040 55.856 56.100 -0.474 0.000 1.203 544 R CB -0.020 29.977 30.300 -0.506 0.000 1.137 544 R HN 0.656 nan 8.270 nan 0.000 0.541 545 Y N -0.766 119.195 120.300 -0.565 0.000 3.135 545 Y HA 0.486 5.035 4.550 -0.001 0.000 0.343 545 Y C 0.082 175.818 175.900 -0.273 0.000 1.322 545 Y CA -0.813 57.051 58.100 -0.393 0.000 0.993 545 Y CB 0.356 38.659 38.460 -0.261 0.000 1.306 545 Y HN 0.292 nan 8.280 nan 0.000 0.798 546 V N -0.977 119.070 119.914 0.222 0.000 3.203 546 V HA 0.700 4.820 4.120 -0.001 0.000 0.305 546 V C -1.584 174.446 176.094 -0.106 0.000 1.361 546 V CA -0.677 61.660 62.300 0.062 0.000 1.066 546 V CB 1.517 33.435 31.823 0.158 0.000 1.085 546 V HN 0.771 nan 8.190 nan 0.000 0.456 547 L N -0.934 120.267 121.223 -0.037 0.000 3.371 547 L HA 0.636 4.975 4.340 -0.001 0.000 0.223 547 L C 1.201 178.063 176.870 -0.014 0.000 1.897 547 L CA 1.187 55.981 54.840 -0.077 0.000 1.903 547 L CB 0.269 42.285 42.059 -0.070 0.000 1.877 547 L HN 0.834 nan 8.230 nan 0.000 0.559 548 D N -0.703 119.699 120.400 0.003 0.000 2.077 548 D HA -0.117 4.523 4.640 -0.001 0.000 0.193 548 D C 0.734 177.058 176.300 0.040 0.000 0.989 548 D CA 2.436 56.446 54.000 0.016 0.000 0.831 548 D CB 0.315 41.125 40.800 0.016 0.000 0.979 548 D HN 0.557 nan 8.370 nan 0.000 0.449 549 D N -2.211 118.228 120.400 0.064 0.000 2.249 549 D HA 0.087 4.726 4.640 -0.001 0.000 0.371 549 D C -0.068 176.304 176.300 0.121 0.000 1.055 549 D CA 0.188 54.235 54.000 0.078 0.000 0.897 549 D CB 1.361 42.194 40.800 0.055 0.000 1.466 549 D HN 0.314 nan 8.370 nan 0.000 0.516 550 E N -0.221 120.075 120.200 0.161 0.000 1.894 550 E HA 0.400 4.750 4.350 -0.001 0.000 0.215 550 E C -1.021 175.793 176.600 0.357 0.000 1.642 550 E CA -0.851 55.694 56.400 0.241 0.000 1.032 550 E CB 1.015 30.801 29.700 0.143 0.000 1.625 550 E HN 0.055 nan 8.360 nan 0.000 0.591 551 Y N -4.076 116.342 120.300 0.196 0.000 2.963 551 Y HA 0.768 5.318 4.550 -0.001 0.000 0.322 551 Y C -0.019 176.067 175.900 0.309 0.000 1.553 551 Y CA -0.253 57.925 58.100 0.129 0.000 1.098 551 Y CB 0.669 39.095 38.460 -0.057 0.000 2.098 551 Y HN 0.488 nan 8.280 nan 0.000 0.413 552 T N -1.500 113.279 114.554 0.376 0.000 3.449 552 T HA 0.331 4.681 4.350 -0.001 0.000 0.268 552 T C 0.365 175.302 174.700 0.395 0.000 0.996 552 T CA 0.656 62.966 62.100 0.351 0.000 1.125 552 T CB -0.318 68.676 68.868 0.209 0.000 1.172 552 T HN 0.816 nan 8.240 nan 0.000 0.430 553 S N 1.216 117.097 115.700 0.303 0.000 3.426 553 S HA -0.187 4.283 4.470 -0.001 0.000 0.630 553 S C 0.161 174.870 174.600 0.181 0.000 2.670 553 S CA 0.464 58.789 58.200 0.209 0.000 3.374 553 S CB -1.358 61.966 63.200 0.207 0.000 0.296 553 S HN 0.606 nan 8.310 nan 0.000 1.445 554 S N 2.051 117.850 115.700 0.165 0.000 2.560 554 S HA 0.257 4.726 4.470 -0.001 0.000 0.323 554 S C 0.151 174.850 174.600 0.166 0.000 1.191 554 S CA -0.231 58.053 58.200 0.140 0.000 1.231 554 S CB -0.477 62.795 63.200 0.120 0.000 1.224 554 S HN 0.578 nan 8.310 nan 0.000 0.545 555 V N 3.455 123.450 119.914 0.134 0.000 2.599 555 V HA 0.431 4.551 4.120 -0.001 0.000 0.300 555 V C 1.125 177.283 176.094 0.106 0.000 1.034 555 V CA 0.360 62.734 62.300 0.123 0.000 1.115 555 V CB -0.541 31.336 31.823 0.090 0.000 0.934 555 V HN 1.119 nan 8.190 nan 0.000 0.485 556 G N 3.508 112.381 108.800 0.123 0.000 2.977 556 G HA2 0.130 4.089 3.960 -0.001 0.000 0.686 556 G HA3 0.130 4.089 3.960 -0.001 0.000 0.686 556 G C -0.343 174.597 174.900 0.067 0.000 1.088 556 G CA 0.139 45.291 45.100 0.086 0.000 0.845 556 G HN 1.394 nan 8.290 nan 0.000 0.565 557 S N 0.452 116.140 115.700 -0.020 0.000 2.655 557 S HA 0.677 5.147 4.470 -0.001 0.000 0.263 557 S C -1.608 172.679 174.600 -0.521 0.000 1.091 557 S CA -0.284 57.839 58.200 -0.128 0.000 0.865 557 S CB 0.864 64.101 63.200 0.062 0.000 1.146 557 S HN 1.082 nan 8.310 nan 0.000 0.482 558 K N 1.895 122.028 120.400 -0.445 0.000 2.521 558 K HA 0.541 4.860 4.320 -0.001 0.000 0.248 558 K C -1.015 175.358 176.600 -0.378 0.000 0.978 558 K CA -0.124 55.836 56.287 -0.545 0.000 0.947 558 K CB 0.183 32.535 32.500 -0.247 0.000 1.165 558 K HN 0.386 nan 8.250 nan 0.000 0.445 559 F N 2.268 122.232 119.950 0.024 0.000 2.368 559 F HA 0.347 4.874 4.527 -0.001 0.000 0.315 559 F C -0.602 175.244 175.800 0.077 0.000 1.145 559 F CA -2.216 55.810 58.000 0.044 0.000 1.095 559 F CB 0.038 39.050 39.000 0.020 0.000 1.286 559 F HN 0.365 nan 8.300 nan 0.000 0.530 560 P HA -0.123 nan 4.420 nan 0.000 0.222 560 P C 1.032 178.580 177.300 0.412 0.000 1.147 560 P CA 1.457 64.753 63.100 0.326 0.000 0.790 560 P CB 0.289 32.178 31.700 0.315 0.000 0.780 561 V N -1.823 118.302 119.914 0.351 0.000 0.550 561 V HA -0.420 3.700 4.120 -0.001 0.000 0.092 561 V C 2.223 178.398 176.094 0.134 0.000 2.065 561 V CA 2.621 65.049 62.300 0.214 0.000 3.496 561 V CB -1.837 30.067 31.823 0.136 0.000 0.788 561 V HN 0.113 nan 8.190 nan 0.000 0.820 562 R N -0.153 120.447 120.500 0.165 0.000 2.091 562 R HA -0.084 4.255 4.340 -0.001 0.000 0.238 562 R C 1.554 177.788 176.300 -0.110 0.000 1.136 562 R CA 2.261 58.312 56.100 -0.082 0.000 0.959 562 R CB -0.349 29.553 30.300 -0.663 0.000 0.856 562 R HN 0.817 nan 8.270 nan 0.000 0.437 563 W N 0.779 122.184 121.300 0.175 0.000 3.391 563 W HA 0.338 4.998 4.660 -0.001 0.000 0.372 563 W C -0.390 176.230 176.519 0.168 0.000 1.171 563 W CA -0.257 57.229 57.345 0.234 0.000 1.862 563 W CB 0.023 29.596 29.460 0.188 0.000 1.048 563 W HN -0.066 nan 8.180 nan 0.000 0.726 564 S N 0.068 115.822 115.700 0.090 0.000 2.536 564 S HA 0.482 4.952 4.470 -0.001 0.000 0.298 564 S C -2.479 171.512 174.600 -1.014 0.000 1.083 564 S CA -1.282 56.750 58.200 -0.279 0.000 0.995 564 S CB 2.414 65.511 63.200 -0.172 0.000 1.058 564 S HN -0.269 nan 8.310 nan 0.000 0.488 565 P HA 0.267 nan 4.420 nan 0.000 0.274 565 P C -2.073 174.632 177.300 -0.992 0.000 1.231 565 P CA -1.381 60.831 63.100 -1.479 0.000 0.790 565 P CB 0.206 31.486 31.700 -0.700 0.000 0.951 566 P HA -0.204 nan 4.420 nan 0.000 0.218 566 P C 0.987 177.949 177.300 -0.563 0.000 1.146 566 P CA 1.494 64.263 63.100 -0.551 0.000 0.813 566 P CB 0.011 31.497 31.700 -0.356 0.000 0.778 567 E N -0.509 119.338 120.200 -0.588 0.000 2.038 567 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 567 E C 1.988 177.951 176.600 -1.063 0.000 1.000 567 E CA 1.702 57.631 56.400 -0.784 0.000 0.803 567 E CB -1.463 27.958 29.700 -0.465 0.000 0.750 567 E HN 0.219 nan 8.360 nan 0.000 0.448 568 V N -0.973 118.452 119.914 -0.815 0.000 2.548 568 V HA -0.077 4.042 4.120 -0.001 0.000 0.249 568 V C 1.982 177.514 176.094 -0.937 0.000 1.055 568 V CA 1.175 62.934 62.300 -0.902 0.000 1.065 568 V CB -0.696 30.657 31.823 -0.784 0.000 0.681 568 V HN 0.185 nan 8.190 nan 0.000 0.462 569 L N -1.137 119.693 121.223 -0.656 0.000 2.450 569 L HA -0.006 4.333 4.340 -0.001 0.000 0.224 569 L C 2.351 179.102 176.870 -0.200 0.000 1.149 569 L CA 1.547 56.187 54.840 -0.334 0.000 0.816 569 L CB -0.390 41.507 42.059 -0.270 0.000 0.932 569 L HN 0.385 nan 8.230 nan 0.000 0.449 570 M N -1.969 117.397 119.600 -0.390 0.000 3.112 570 M HA 0.055 4.534 4.480 -0.001 0.000 0.229 570 M C 0.819 177.019 176.300 -0.168 0.000 1.673 570 M CA 0.572 55.740 55.300 -0.221 0.000 1.303 570 M CB 0.291 32.778 32.600 -0.188 0.000 1.159 570 M HN 0.114 nan 8.290 nan 0.000 0.588 571 Y N -1.043 119.129 120.300 -0.213 0.000 2.720 571 Y HA 0.591 5.140 4.550 -0.001 0.000 0.268 571 Y C 0.129 175.795 175.900 -0.390 0.000 1.142 571 Y CA -1.033 56.933 58.100 -0.223 0.000 1.193 571 Y CB -0.565 37.786 38.460 -0.181 0.000 1.176 571 Y HN 0.115 nan 8.280 nan 0.000 0.542 572 S N 0.955 116.261 115.700 -0.657 0.000 3.447 572 S HA -0.268 4.202 4.470 -0.001 0.000 0.371 572 S C 0.169 173.987 174.600 -1.305 0.000 0.951 572 S CA 1.004 58.623 58.200 -0.969 0.000 1.269 572 S CB -1.049 61.710 63.200 -0.736 0.000 0.919 572 S HN 0.545 nan 8.310 nan 0.000 0.516 573 K N 2.477 122.317 120.400 -0.933 0.000 2.142 573 K HA 0.373 4.693 4.320 -0.001 0.000 0.250 573 K C -0.330 175.947 176.600 -0.540 0.000 1.148 573 K CA -0.666 55.231 56.287 -0.650 0.000 1.040 573 K CB -0.553 31.820 32.500 -0.212 0.000 1.569 573 K HN 0.259 nan 8.250 nan 0.000 0.361 574 F N 1.083 120.864 119.950 -0.280 0.000 2.438 574 F HA 0.537 5.064 4.527 -0.000 0.000 0.356 574 F C 0.560 176.318 175.800 -0.070 0.000 1.099 574 F CA -1.156 56.734 58.000 -0.183 0.000 1.185 574 F CB 0.116 39.005 39.000 -0.184 0.000 1.115 574 F HN 0.314 nan 8.300 nan 0.000 0.526 575 S N 0.013 115.841 115.700 0.214 0.000 2.752 575 S HA 0.424 4.894 4.470 -0.001 0.000 0.284 575 S C 0.637 175.339 174.600 0.171 0.000 1.189 575 S CA -0.223 58.088 58.200 0.186 0.000 0.835 575 S CB 0.909 64.179 63.200 0.117 0.000 1.192 575 S HN 0.652 nan 8.310 nan 0.000 0.506 576 S N 0.678 116.465 115.700 0.146 0.000 2.400 576 S HA -0.116 4.353 4.470 -0.001 0.000 0.232 576 S C 1.307 175.974 174.600 0.112 0.000 1.025 576 S CA 1.254 59.537 58.200 0.139 0.000 0.993 576 S CB -0.672 62.594 63.200 0.110 0.000 0.808 576 S HN 0.596 nan 8.310 nan 0.000 0.478 577 K N 1.447 121.898 120.400 0.084 0.000 2.486 577 K HA 0.325 4.645 4.320 -0.001 0.000 0.194 577 K C 2.109 178.777 176.600 0.114 0.000 1.033 577 K CA 0.473 56.796 56.287 0.060 0.000 1.004 577 K CB -0.362 32.171 32.500 0.055 0.000 0.798 577 K HN 0.368 nan 8.250 nan 0.000 0.495 578 S N 0.950 116.731 115.700 0.135 0.000 2.371 578 S HA -0.093 4.376 4.470 -0.001 0.000 0.224 578 S C 1.118 175.866 174.600 0.248 0.000 1.029 578 S CA 1.152 59.442 58.200 0.151 0.000 0.978 578 S CB -0.125 63.148 63.200 0.123 0.000 0.833 578 S HN 0.323 nan 8.310 nan 0.000 0.466 579 D N 1.355 121.918 120.400 0.272 0.000 2.219 579 D HA -0.020 4.620 4.640 -0.001 0.000 0.205 579 D C 1.789 178.326 176.300 0.394 0.000 0.970 579 D CA 0.543 54.774 54.000 0.385 0.000 0.851 579 D CB -0.145 40.944 40.800 0.482 0.000 0.943 579 D HN 0.256 nan 8.370 nan 0.000 0.488 580 I N 0.295 120.942 120.570 0.129 0.000 2.179 580 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 580 I C 2.400 178.628 176.117 0.184 0.000 1.088 580 I CA 0.762 62.004 61.300 -0.097 0.000 1.357 580 I CB -1.032 36.818 38.000 -0.249 0.000 1.051 580 I HN 0.263 nan 8.210 nan 0.000 0.409 581 W N 2.411 123.769 121.300 0.095 0.000 2.333 581 W HA -0.249 4.410 4.660 -0.001 0.000 0.316 581 W C 2.587 179.305 176.519 0.332 0.000 1.215 581 W CA 2.497 59.970 57.345 0.213 0.000 1.278 581 W CB -0.416 29.141 29.460 0.161 0.000 1.154 581 W HN 0.156 nan 8.180 nan 0.000 0.486 582 A N 0.029 123.259 122.820 0.685 0.000 1.978 582 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 582 A C 1.881 179.796 177.584 0.551 0.000 1.170 582 A CA 1.656 54.076 52.037 0.637 0.000 0.636 582 A CB -1.547 17.771 19.000 0.530 0.000 0.810 582 A HN 0.392 nan 8.150 nan 0.000 0.448 583 F N 1.192 121.360 119.950 0.364 0.000 2.216 583 F HA 0.008 4.535 4.527 -0.001 0.000 0.300 583 F C 2.170 178.118 175.800 0.247 0.000 1.085 583 F CA 1.257 59.451 58.000 0.323 0.000 1.326 583 F CB -0.613 38.636 39.000 0.416 0.000 1.027 583 F HN 0.178 nan 8.300 nan 0.000 0.497 584 G N -0.189 108.655 108.800 0.072 0.000 2.408 584 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.217 584 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.217 584 G C 1.698 176.787 174.900 0.315 0.000 1.150 584 G CA 1.012 46.042 45.100 -0.117 0.000 0.776 584 G HN 0.321 nan 8.290 nan 0.000 0.542 585 V N 0.900 121.080 119.914 0.443 0.000 2.427 585 V HA -0.095 4.025 4.120 -0.001 0.000 0.248 585 V C 2.637 178.935 176.094 0.340 0.000 1.051 585 V CA 1.516 63.968 62.300 0.255 0.000 1.048 585 V CB -0.331 31.445 31.823 -0.077 0.000 0.666 585 V HN 0.414 nan 8.190 nan 0.000 0.456 586 L N -0.788 120.629 121.223 0.324 0.000 2.046 586 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 586 L C 2.414 179.349 176.870 0.107 0.000 1.077 586 L CA 1.878 56.871 54.840 0.255 0.000 0.747 586 L CB -0.233 41.932 42.059 0.178 0.000 0.896 586 L HN 0.210 nan 8.230 nan 0.000 0.432 587 M N -1.639 117.926 119.600 -0.059 0.000 2.108 587 M HA -0.271 4.209 4.480 -0.001 0.000 0.261 587 M C 2.125 178.557 176.300 0.221 0.000 1.066 587 M CA 2.274 57.564 55.300 -0.017 0.000 1.107 587 M CB -0.633 31.869 32.600 -0.162 0.000 1.356 587 M HN 0.534 nan 8.290 nan 0.000 0.406 588 W N 1.694 123.057 121.300 0.105 0.000 2.358 588 W HA -0.185 4.475 4.660 -0.000 0.000 0.303 588 W C 2.013 178.572 176.519 0.066 0.000 1.208 588 W CA 1.713 59.129 57.345 0.119 0.000 1.274 588 W CB -0.124 29.375 29.460 0.065 0.000 1.138 588 W HN 0.214 nan 8.180 nan 0.000 0.515 589 E N -0.048 120.300 120.200 0.247 0.000 2.110 589 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 589 E C 2.083 178.642 176.600 -0.068 0.000 0.988 589 E CA 1.710 58.178 56.400 0.113 0.000 0.804 589 E CB -0.428 29.435 29.700 0.272 0.000 0.745 589 E HN 0.387 nan 8.360 nan 0.000 0.458 590 I N 0.035 120.562 120.570 -0.073 0.000 2.110 590 I HA -0.274 3.896 4.170 -0.001 0.000 0.236 590 I C 1.928 177.818 176.117 -0.379 0.000 1.068 590 I CA 1.278 62.433 61.300 -0.242 0.000 1.333 590 I CB -0.339 37.503 38.000 -0.263 0.000 1.054 590 I HN 0.089 nan 8.210 nan 0.000 0.402 591 Y N 0.418 120.610 120.300 -0.180 0.000 2.574 591 Y HA -0.113 4.436 4.550 -0.001 0.000 0.294 591 Y C 2.515 178.272 175.900 -0.238 0.000 1.142 591 Y CA 0.736 58.731 58.100 -0.175 0.000 1.314 591 Y CB -0.232 38.158 38.460 -0.116 0.000 0.991 591 Y HN 0.087 nan 8.280 nan 0.000 0.555 592 S N -0.640 114.875 115.700 -0.308 0.000 2.575 592 S HA 0.088 4.558 4.470 -0.001 0.000 0.215 592 S C 0.435 174.921 174.600 -0.190 0.000 0.966 592 S CA -0.046 57.917 58.200 -0.396 0.000 0.911 592 S CB -0.066 62.546 63.200 -0.981 0.000 0.780 592 S HN 0.312 nan 8.310 nan 0.000 0.514 593 L N 0.795 121.913 121.223 -0.176 0.000 3.634 593 L HA -0.236 4.103 4.340 -0.001 0.000 0.423 593 L C 1.135 177.982 176.870 -0.038 0.000 1.253 593 L CA 0.960 55.734 54.840 -0.110 0.000 0.885 593 L CB -2.104 39.949 42.059 -0.010 0.000 1.789 593 L HN 0.466 nan 8.230 nan 0.000 0.904 594 G N -2.024 106.748 108.800 -0.048 0.000 2.194 594 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.236 594 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.236 594 G C 0.590 175.529 174.900 0.067 0.000 0.987 594 G CA 0.156 45.276 45.100 0.032 0.000 0.635 594 G HN 0.438 nan 8.290 nan 0.000 0.520 595 K N 0.884 121.285 120.400 0.001 0.000 2.484 595 K HA 0.219 4.538 4.320 -0.001 0.000 0.280 595 K C 0.937 177.666 176.600 0.214 0.000 1.013 595 K CA -0.024 56.297 56.287 0.056 0.000 1.029 595 K CB 0.256 32.711 32.500 -0.076 0.000 0.902 595 K HN 0.212 nan 8.250 nan 0.000 0.481 596 M N 5.369 125.117 119.600 0.247 0.000 2.219 596 M HA 0.131 4.611 4.480 -0.001 0.000 0.353 596 M C -2.225 174.209 176.300 0.223 0.000 1.304 596 M CA -1.697 53.763 55.300 0.267 0.000 1.115 596 M CB 0.599 33.330 32.600 0.218 0.000 1.664 596 M HN 0.272 nan 8.290 nan 0.000 0.459 597 P HA 0.027 nan 4.420 nan 0.000 0.268 597 P C -1.062 175.881 177.300 -0.594 0.000 1.205 597 P CA 0.333 62.980 63.100 -0.756 0.000 0.771 597 P CB 0.073 31.035 31.700 -1.230 0.000 0.858 598 Y N -0.520 119.502 120.300 -0.463 0.000 3.825 598 Y HA -0.253 4.297 4.550 -0.000 0.000 0.221 598 Y C 1.067 177.035 175.900 0.112 0.000 1.195 598 Y CA 0.330 58.282 58.100 -0.248 0.000 1.699 598 Y CB -2.749 35.443 38.460 -0.447 0.000 1.531 598 Y HN 0.430 nan 8.280 nan 0.000 0.640 599 E N 1.168 121.491 120.200 0.204 0.000 2.436 599 E HA 0.129 4.479 4.350 -0.001 0.000 0.262 599 E C 1.008 177.752 176.600 0.240 0.000 1.063 599 E CA 0.020 56.550 56.400 0.216 0.000 0.944 599 E CB 0.474 30.289 29.700 0.191 0.000 0.950 599 E HN 0.365 nan 8.360 nan 0.000 0.444 600 R N -0.357 120.221 120.500 0.129 0.000 3.919 600 R HA -0.136 4.204 4.340 -0.001 0.000 0.412 600 R C -1.021 175.177 176.300 -0.171 0.000 1.102 600 R CA 0.800 56.885 56.100 -0.025 0.000 1.082 600 R CB -2.091 28.159 30.300 -0.083 0.000 1.671 600 R HN 0.591 nan 8.270 nan 0.000 0.540 601 F N -0.518 119.446 119.950 0.024 0.000 2.593 601 F HA 0.465 4.991 4.527 -0.001 0.000 0.320 601 F C 1.254 177.069 175.800 0.024 0.000 1.060 601 F CA -0.025 57.979 58.000 0.006 0.000 0.940 601 F CB 1.646 40.635 39.000 -0.019 0.000 1.268 601 F HN -0.071 nan 8.300 nan 0.000 0.475 602 T N -2.036 112.663 114.554 0.241 0.000 2.923 602 T HA 0.289 4.639 4.350 -0.001 0.000 0.281 602 T C 0.651 175.427 174.700 0.126 0.000 0.995 602 T CA -0.622 61.563 62.100 0.142 0.000 0.985 602 T CB 1.120 70.046 68.868 0.096 0.000 1.114 602 T HN 0.426 nan 8.240 nan 0.000 0.548 603 N N 0.388 119.135 118.700 0.080 0.000 2.142 603 N HA -0.054 4.686 4.740 -0.001 0.000 0.186 603 N C 2.120 177.643 175.510 0.022 0.000 1.023 603 N CA 1.395 54.473 53.050 0.047 0.000 0.852 603 N CB -0.684 37.826 38.487 0.037 0.000 0.998 603 N HN 0.618 nan 8.380 nan 0.000 0.424 604 S N 0.137 115.854 115.700 0.030 0.000 2.402 604 S HA -0.102 4.368 4.470 -0.001 0.000 0.229 604 S C 1.752 176.373 174.600 0.034 0.000 1.021 604 S CA 0.761 58.970 58.200 0.016 0.000 0.974 604 S CB -0.096 63.113 63.200 0.015 0.000 0.800 604 S HN 0.442 nan 8.310 nan 0.000 0.484 605 E N 0.713 120.975 120.200 0.103 0.000 2.112 605 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 605 E C 1.722 178.461 176.600 0.231 0.000 0.979 605 E CA 1.172 57.709 56.400 0.228 0.000 0.814 605 E CB -0.021 29.893 29.700 0.357 0.000 0.762 605 E HN 0.388 nan 8.360 nan 0.000 0.460 606 T N 0.606 115.180 114.554 0.035 0.000 2.746 606 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 606 T C 1.846 176.357 174.700 -0.315 0.000 1.039 606 T CA 1.166 63.073 62.100 -0.321 0.000 1.142 606 T CB -0.243 68.426 68.868 -0.332 0.000 0.866 606 T HN 0.291 nan 8.240 nan 0.000 0.444 607 A N 1.458 124.176 122.820 -0.171 0.000 1.902 607 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 607 A C 2.297 179.784 177.584 -0.161 0.000 1.181 607 A CA 1.665 53.605 52.037 -0.161 0.000 0.623 607 A CB -0.517 18.432 19.000 -0.085 0.000 0.818 607 A HN 0.494 nan 8.150 nan 0.000 0.443 608 E N -0.735 119.387 120.200 -0.130 0.000 2.072 608 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 608 E C 1.798 178.263 176.600 -0.224 0.000 0.985 608 E CA 1.401 57.699 56.400 -0.171 0.000 0.801 608 E CB -0.218 29.368 29.700 -0.190 0.000 0.750 608 E HN 0.818 nan 8.360 nan 0.000 0.452 609 H N 0.066 119.031 119.070 -0.175 0.000 2.357 609 H HA -0.079 4.476 4.556 -0.001 0.000 0.301 609 H C 2.081 177.263 175.328 -0.242 0.000 1.082 609 H CA 1.461 57.387 56.048 -0.204 0.000 1.342 609 H CB 0.141 29.722 29.762 -0.302 0.000 1.389 609 H HN 0.181 nan 8.280 nan 0.000 0.511 610 I N 0.651 121.089 120.570 -0.221 0.000 2.226 610 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 610 I C 2.594 178.655 176.117 -0.094 0.000 1.100 610 I CA 1.290 62.471 61.300 -0.198 0.000 1.374 610 I CB -1.459 36.379 38.000 -0.269 0.000 1.057 610 I HN 0.292 nan 8.210 nan 0.000 0.413 611 A N 0.382 123.130 122.820 -0.121 0.000 1.902 611 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 611 A C 2.135 179.693 177.584 -0.043 0.000 1.181 611 A CA 1.232 53.218 52.037 -0.085 0.000 0.623 611 A CB -0.486 18.452 19.000 -0.102 0.000 0.818 611 A HN 0.435 nan 8.150 nan 0.000 0.443 612 Q N -1.635 118.134 119.800 -0.052 0.000 2.364 612 Q HA 0.065 4.405 4.340 -0.001 0.000 0.207 612 Q C 1.344 177.354 176.000 0.017 0.000 0.970 612 Q CA 1.218 57.007 55.803 -0.024 0.000 0.888 612 Q CB 0.024 28.735 28.738 -0.045 0.000 0.951 612 Q HN 0.997 nan 8.270 nan 0.000 0.469 613 G N -0.407 108.408 108.800 0.026 0.000 2.370 613 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.174 613 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.174 613 G C -0.148 174.788 174.900 0.061 0.000 1.002 613 G CA -0.253 44.883 45.100 0.060 0.000 0.730 613 G HN 0.241 nan 8.290 nan 0.000 0.497 614 L N 1.734 122.969 121.223 0.021 0.000 2.453 614 L HA 0.607 4.947 4.340 -0.001 0.000 0.272 614 L C -0.113 176.707 176.870 -0.085 0.000 1.182 614 L CA 0.515 55.342 54.840 -0.023 0.000 0.858 614 L CB 0.422 42.422 42.059 -0.098 0.000 1.120 614 L HN 0.212 nan 8.230 nan 0.000 0.474 615 R N 3.858 124.332 120.500 -0.043 0.000 2.855 615 R HA 0.490 4.829 4.340 -0.001 0.000 0.266 615 R C -1.210 174.977 176.300 -0.189 0.000 1.034 615 R CA -1.128 54.880 56.100 -0.154 0.000 0.944 615 R CB 1.100 31.418 30.300 0.030 0.000 1.219 615 R HN 0.429 nan 8.270 nan 0.000 0.474 616 L N 2.674 123.544 121.223 -0.589 0.000 2.331 616 L HA 0.236 4.575 4.340 -0.001 0.000 0.278 616 L C -0.078 176.740 176.870 -0.087 0.000 1.106 616 L CA -0.276 54.078 54.840 -0.809 0.000 0.824 616 L CB -0.388 40.640 42.059 -1.718 0.000 1.142 616 L HN 0.440 nan 8.230 nan 0.000 0.443 617 Y N 1.821 122.183 120.300 0.103 0.000 2.330 617 Y HA 0.405 4.954 4.550 -0.001 0.000 0.341 617 Y C 0.642 176.588 175.900 0.077 0.000 1.278 617 Y CA -1.243 56.929 58.100 0.119 0.000 1.453 617 Y CB 0.083 38.580 38.460 0.062 0.000 1.342 617 Y HN 0.613 nan 8.280 nan 0.000 0.590 618 R N 2.568 122.936 120.500 -0.219 0.000 2.401 618 R HA 0.304 4.644 4.340 -0.001 0.000 0.299 618 R C -2.678 173.643 176.300 0.034 0.000 1.064 618 R CA -1.495 54.340 56.100 -0.442 0.000 1.000 618 R CB -0.015 29.791 30.300 -0.823 0.000 0.973 618 R HN 0.512 nan 8.270 nan 0.000 0.438 619 P HA 0.036 nan 4.420 nan 0.000 0.275 619 P C -0.187 177.171 177.300 0.098 0.000 1.227 619 P CA -0.098 63.015 63.100 0.022 0.000 0.781 619 P CB 0.598 32.248 31.700 -0.084 0.000 0.906 620 H N 1.676 120.746 119.070 -0.000 0.000 2.400 620 H HA -0.177 4.378 4.556 -0.001 0.000 0.295 620 H C 0.931 176.265 175.328 0.010 0.000 1.118 620 H CA 0.961 57.002 56.048 -0.012 0.000 1.256 620 H CB -0.687 29.063 29.762 -0.021 0.000 1.365 620 H HN 0.256 nan 8.280 nan 0.000 0.502 621 L N 0.843 122.208 121.223 0.237 0.000 2.478 621 L HA 0.136 4.476 4.340 -0.001 0.000 0.223 621 L C 1.473 178.480 176.870 0.228 0.000 1.140 621 L CA 0.466 55.416 54.840 0.183 0.000 0.842 621 L CB 0.043 42.201 42.059 0.165 0.000 0.953 621 L HN 0.297 nan 8.230 nan 0.000 0.452 622 A N -0.547 122.332 122.820 0.099 0.000 2.316 622 A HA 0.591 4.911 4.320 -0.001 0.000 0.284 622 A C 0.501 178.024 177.584 -0.101 0.000 1.115 622 A CA -0.261 51.652 52.037 -0.207 0.000 0.812 622 A CB 0.432 19.229 19.000 -0.339 0.000 1.064 622 A HN 0.238 nan 8.150 nan 0.000 0.489 623 S N 0.165 115.788 115.700 -0.128 0.000 2.693 623 S HA 0.283 4.753 4.470 -0.001 0.000 0.276 623 S C 0.921 175.511 174.600 -0.018 0.000 1.192 623 S CA 0.188 58.361 58.200 -0.044 0.000 0.994 623 S CB 1.118 64.302 63.200 -0.027 0.000 1.012 623 S HN 0.850 nan 8.310 nan 0.000 0.550 624 E N 0.912 121.121 120.200 0.015 0.000 2.097 624 E HA -0.286 4.064 4.350 -0.001 0.000 0.196 624 E C 1.801 178.430 176.600 0.048 0.000 1.000 624 E CA 1.571 58.004 56.400 0.055 0.000 0.804 624 E CB -0.175 29.546 29.700 0.035 0.000 0.740 624 E HN 0.744 nan 8.360 nan 0.000 0.454 625 K N -0.106 120.298 120.400 0.006 0.000 2.057 625 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 625 K C 2.072 178.652 176.600 -0.034 0.000 1.050 625 K CA 1.195 57.474 56.287 -0.012 0.000 0.935 625 K CB 0.060 32.553 32.500 -0.011 0.000 0.715 625 K HN 0.023 nan 8.250 nan 0.000 0.439 626 V N 0.617 120.488 119.914 -0.072 0.000 2.407 626 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 626 V C 2.044 178.093 176.094 -0.077 0.000 1.055 626 V CA 1.706 63.914 62.300 -0.155 0.000 1.049 626 V CB -0.638 30.924 31.823 -0.434 0.000 0.662 626 V HN 0.385 nan 8.190 nan 0.000 0.455 627 Y N 1.591 121.805 120.300 -0.143 0.000 2.293 627 Y HA -0.191 4.358 4.550 -0.001 0.000 0.291 627 Y C 2.599 178.463 175.900 -0.059 0.000 1.137 627 Y CA 1.793 59.857 58.100 -0.061 0.000 1.202 627 Y CB -0.771 37.690 38.460 0.001 0.000 0.990 627 Y HN 0.267 nan 8.280 nan 0.000 0.537 628 T N 1.097 115.572 114.554 -0.131 0.000 2.708 628 T HA -0.189 4.160 4.350 -0.001 0.000 0.266 628 T C 2.096 176.675 174.700 -0.202 0.000 1.037 628 T CA 2.026 64.007 62.100 -0.198 0.000 1.146 628 T CB -0.450 68.358 68.868 -0.099 0.000 0.865 628 T HN 0.302 nan 8.240 nan 0.000 0.435 629 I N 1.954 122.431 120.570 -0.155 0.000 2.099 629 I HA -0.273 3.897 4.170 -0.001 0.000 0.239 629 I C 2.723 178.661 176.117 -0.298 0.000 1.066 629 I CA 1.858 63.066 61.300 -0.153 0.000 1.324 629 I CB -0.511 37.451 38.000 -0.063 0.000 1.037 629 I HN 0.347 nan 8.210 nan 0.000 0.401 630 M N -0.733 118.648 119.600 -0.364 0.000 2.213 630 M HA -0.258 4.222 4.480 -0.001 0.000 0.263 630 M C 2.383 177.810 176.300 -1.456 0.000 1.062 630 M CA 1.988 56.879 55.300 -0.681 0.000 1.105 630 M CB -1.017 31.351 32.600 -0.387 0.000 1.385 630 M HN 0.153 nan 8.290 nan 0.000 0.417 631 Y N 2.198 121.756 120.300 -1.236 0.000 2.439 631 Y HA -0.087 4.463 4.550 -0.001 0.000 0.292 631 Y C 2.680 178.112 175.900 -0.780 0.000 1.130 631 Y CA 1.366 58.767 58.100 -1.166 0.000 1.254 631 Y CB -0.125 37.844 38.460 -0.817 0.000 1.000 631 Y HN 0.571 nan 8.280 nan 0.000 0.554 632 S N -2.312 113.077 115.700 -0.517 0.000 2.453 632 S HA -0.174 4.296 4.470 -0.001 0.000 0.231 632 S C 1.888 175.891 174.600 -0.995 0.000 1.005 632 S CA 1.032 58.916 58.200 -0.528 0.000 0.949 632 S CB -1.259 61.794 63.200 -0.245 0.000 0.774 632 S HN 0.482 nan 8.310 nan 0.000 0.510 633 C N 0.355 119.098 119.300 -0.927 0.000 2.456 633 C HA 0.164 4.623 4.460 -0.001 0.000 0.279 633 C C 1.454 175.994 174.990 -0.750 0.000 1.427 633 C CA -0.559 57.997 59.018 -0.769 0.000 1.778 633 C CB -1.582 25.748 27.740 -0.683 0.000 1.842 633 C HN 0.747 nan 8.230 nan 0.000 0.531 634 W N 0.530 121.282 121.300 -0.914 0.000 3.325 634 W HA 0.265 4.925 4.660 -0.000 0.000 0.370 634 W C 0.331 176.535 176.519 -0.526 0.000 1.169 634 W CA -0.694 55.881 57.345 -1.284 0.000 1.874 634 W CB -1.454 27.049 29.460 -1.595 0.000 1.076 634 W HN 0.437 nan 8.180 nan 0.000 0.684 635 H N 0.625 119.657 119.070 -0.062 0.000 2.929 635 H HA -0.002 4.554 4.556 -0.001 0.000 0.317 635 H C 1.308 176.784 175.328 0.247 0.000 1.031 635 H CA 0.143 56.235 56.048 0.073 0.000 1.466 635 H CB 0.700 30.488 29.762 0.044 0.000 1.482 635 H HN 0.181 nan 8.280 nan 0.000 0.561 636 E N 2.087 122.504 120.200 0.362 0.000 2.265 636 E HA -0.145 4.204 4.350 -0.001 0.000 0.196 636 E C 0.354 177.063 176.600 0.181 0.000 0.996 636 E CA 0.739 57.309 56.400 0.282 0.000 0.832 636 E CB 0.273 30.076 29.700 0.172 0.000 0.756 636 E HN 0.255 nan 8.360 nan 0.000 0.491 637 K N -0.029 120.478 120.400 0.179 0.000 2.206 637 K HA 0.209 4.529 4.320 -0.001 0.000 0.268 637 K C 0.494 177.181 176.600 0.146 0.000 1.111 637 K CA 0.377 56.739 56.287 0.125 0.000 0.955 637 K CB 0.518 33.072 32.500 0.091 0.000 1.406 637 K HN 0.062 nan 8.250 nan 0.000 0.427 638 A N 3.701 126.593 122.820 0.119 0.000 1.954 638 A HA -0.280 4.040 4.320 -0.001 0.000 0.222 638 A C 1.345 178.979 177.584 0.083 0.000 1.199 638 A CA 2.347 54.445 52.037 0.103 0.000 0.657 638 A CB -0.606 18.436 19.000 0.071 0.000 0.823 638 A HN 0.860 nan 8.150 nan 0.000 0.463 639 D N -0.927 119.517 120.400 0.074 0.000 2.182 639 D HA -0.131 4.508 4.640 -0.001 0.000 0.201 639 D C 1.762 178.105 176.300 0.071 0.000 0.986 639 D CA 1.387 55.422 54.000 0.059 0.000 0.847 639 D CB -0.281 40.547 40.800 0.047 0.000 0.942 639 D HN 0.765 nan 8.370 nan 0.000 0.467 640 E N 0.020 120.288 120.200 0.112 0.000 2.481 640 E HA -0.022 4.328 4.350 -0.001 0.000 0.195 640 E C 0.090 176.844 176.600 0.256 0.000 1.047 640 E CA -0.072 56.425 56.400 0.161 0.000 0.867 640 E CB 0.334 30.119 29.700 0.141 0.000 0.858 640 E HN 0.198 nan 8.360 nan 0.000 0.513 641 R N 2.033 122.608 120.500 0.125 0.000 2.441 641 R HA 0.217 4.556 4.340 -0.001 0.000 0.284 641 R C -2.164 174.096 176.300 -0.066 0.000 1.070 641 R CA -1.602 54.469 56.100 -0.049 0.000 1.047 641 R CB 0.559 30.796 30.300 -0.106 0.000 1.016 641 R HN 0.117 nan 8.270 nan 0.000 0.477 642 P HA 0.031 nan 4.420 nan 0.000 0.274 642 P C -0.455 176.744 177.300 -0.168 0.000 1.256 642 P CA -0.332 62.702 63.100 -0.110 0.000 0.795 642 P CB 0.713 32.346 31.700 -0.112 0.000 1.038 643 T N -2.374 112.106 114.554 -0.124 0.000 2.881 643 T HA 0.286 4.635 4.350 -0.001 0.000 0.278 643 T C 1.047 175.647 174.700 -0.168 0.000 0.982 643 T CA -0.360 61.657 62.100 -0.139 0.000 0.989 643 T CB 0.051 68.902 68.868 -0.028 0.000 1.058 643 T HN 0.095 nan 8.240 nan 0.000 0.529 644 F N 0.302 120.192 119.950 -0.099 0.000 2.365 644 F HA 0.125 4.652 4.527 -0.001 0.000 0.300 644 F C 2.410 178.137 175.800 -0.121 0.000 1.090 644 F CA 0.780 58.672 58.000 -0.181 0.000 1.408 644 F CB -0.510 38.363 39.000 -0.212 0.000 1.060 644 F HN 0.504 nan 8.300 nan 0.000 0.534 645 K N 1.057 121.518 120.400 0.102 0.000 2.025 645 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 645 K C 1.892 178.513 176.600 0.035 0.000 1.049 645 K CA 1.566 57.892 56.287 0.063 0.000 0.933 645 K CB -0.637 31.897 32.500 0.057 0.000 0.714 645 K HN 0.250 nan 8.250 nan 0.000 0.438 646 I N 0.108 120.685 120.570 0.013 0.000 2.202 646 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 646 I C 1.882 178.002 176.117 0.005 0.000 1.091 646 I CA 0.507 61.809 61.300 0.003 0.000 1.368 646 I CB -0.226 37.766 38.000 -0.014 0.000 1.058 646 I HN 0.115 nan 8.210 nan 0.000 0.410 647 L N 0.178 121.394 121.223 -0.011 0.000 2.081 647 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 647 L C 2.266 179.171 176.870 0.058 0.000 1.080 647 L CA 1.712 56.562 54.840 0.016 0.000 0.754 647 L CB -0.904 41.135 42.059 -0.035 0.000 0.893 647 L HN 0.214 nan 8.230 nan 0.000 0.433 648 L N -1.602 119.648 121.223 0.044 0.000 2.056 648 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 648 L C 2.503 179.402 176.870 0.048 0.000 1.078 648 L CA 1.637 56.507 54.840 0.049 0.000 0.749 648 L CB -0.716 41.361 42.059 0.030 0.000 0.901 648 L HN 0.199 nan 8.230 nan 0.000 0.433 649 S N 0.189 115.911 115.700 0.037 0.000 2.343 649 S HA -0.164 4.306 4.470 -0.001 0.000 0.219 649 S C 1.696 176.316 174.600 0.035 0.000 1.033 649 S CA 1.471 59.691 58.200 0.032 0.000 1.014 649 S CB -0.606 62.609 63.200 0.025 0.000 0.915 649 S HN 0.514 nan 8.310 nan 0.000 0.435 650 N N 1.618 120.337 118.700 0.032 0.000 2.137 650 N HA -0.049 4.690 4.740 -0.001 0.000 0.190 650 N C 1.558 177.094 175.510 0.043 0.000 1.017 650 N CA 1.033 54.101 53.050 0.029 0.000 0.859 650 N CB -0.511 37.988 38.487 0.019 0.000 1.002 650 N HN 0.372 nan 8.380 nan 0.000 0.428 651 I N -0.072 120.538 120.570 0.067 0.000 2.315 651 I HA -0.188 3.982 4.170 -0.001 0.000 0.248 651 I C 1.543 177.704 176.117 0.073 0.000 1.117 651 I CA 0.534 61.887 61.300 0.088 0.000 1.404 651 I CB -0.014 38.067 38.000 0.136 0.000 1.071 651 I HN 0.100 nan 8.210 nan 0.000 0.419 652 L N 0.671 121.930 121.223 0.060 0.000 2.191 652 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 652 L C 0.549 177.445 176.870 0.042 0.000 1.103 652 L CA 1.760 56.630 54.840 0.050 0.000 0.769 652 L CB -1.291 40.792 42.059 0.040 0.000 0.908 652 L HN 0.454 nan 8.230 nan 0.000 0.438 653 D N -2.046 118.376 120.400 0.038 0.000 2.607 653 D HA 0.380 5.019 4.640 -0.001 0.000 0.318 653 D C -0.265 176.052 176.300 0.029 0.000 1.212 653 D CA -0.297 53.721 54.000 0.031 0.000 0.861 653 D CB 0.403 41.217 40.800 0.024 0.000 1.064 653 D HN -0.156 nan 8.370 nan 0.000 0.500 654 V N 0.000 119.935 119.914 0.034 0.000 2.409 654 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 654 V CA 0.000 62.317 62.300 0.029 0.000 1.235 654 V CB 0.000 31.843 31.823 0.033 0.000 1.184 654 V HN 0.000 nan 8.190 nan 0.000 0.556