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 1zm9_1_F DATA FIRST_RESID 399 DATA SEQUENCE EFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPG 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 399 E HA 0.000 nan 4.350 nan 0.000 0.291 399 E C 0.000 176.228 176.600 -0.620 0.000 1.382 399 E CA 0.000 56.153 56.400 -0.411 0.000 0.976 399 E CB 0.000 29.579 29.700 -0.201 0.000 0.812 400 F N 1.124 121.030 119.950 -0.074 0.000 2.647 400 F HA 0.314 4.841 4.527 0.000 0.000 0.300 400 F C 1.538 177.331 175.800 -0.010 0.000 1.106 400 F CA -0.119 57.827 58.000 -0.089 0.000 1.313 400 F CB 0.738 39.620 39.000 -0.197 0.000 1.007 400 F HN 0.566 nan 8.300 nan 0.000 0.536 401 L N 0.175 121.474 121.223 0.125 0.000 2.629 401 L HA 0.345 4.686 4.340 0.000 0.000 0.230 401 L C 1.330 178.361 176.870 0.268 0.000 1.151 401 L CA 0.020 55.011 54.840 0.251 0.000 0.924 401 L CB -0.943 41.221 42.059 0.175 0.000 1.137 401 L HN 0.349 nan 8.230 nan 0.000 0.457 402 G N 1.573 110.450 108.800 0.128 0.000 2.749 402 G HA2 -0.283 3.677 3.960 0.000 0.000 0.242 402 G HA3 -0.283 3.677 3.960 0.000 0.000 0.242 402 G C -0.782 174.152 174.900 0.057 0.000 1.364 402 G CA -0.024 45.112 45.100 0.060 0.000 0.888 402 G HN 0.513 nan 8.290 nan 0.000 0.566 403 D N -1.265 119.149 120.400 0.024 0.000 2.342 403 D HA 0.684 5.324 4.640 0.000 0.000 0.243 403 D C 0.560 176.876 176.300 0.027 0.000 1.019 403 D CA 0.009 54.025 54.000 0.028 0.000 0.864 403 D CB 1.645 42.449 40.800 0.007 0.000 1.315 403 D HN 1.882 nan 8.370 nan 0.000 0.468 404 G N -0.058 108.766 108.800 0.040 0.000 2.767 404 G HA2 0.515 4.475 3.960 0.000 0.000 0.228 404 G HA3 0.515 4.475 3.960 0.000 0.000 0.228 404 G C 0.352 175.283 174.900 0.051 0.000 1.271 404 G CA 0.205 45.327 45.100 0.037 0.000 1.029 404 G HN 1.385 nan 8.290 nan 0.000 0.543 405 G N 0.178 109.007 108.800 0.048 0.000 2.981 405 G HA2 0.195 4.155 3.960 0.000 0.000 0.686 405 G HA3 0.195 4.155 3.960 0.000 0.000 0.686 405 G C -0.119 174.818 174.900 0.061 0.000 1.068 405 G CA 0.086 45.212 45.100 0.044 0.000 0.806 405 G HN 1.018 nan 8.290 nan 0.000 0.568 406 D N -0.233 120.192 120.400 0.042 0.000 3.046 406 D HA 0.178 4.818 4.640 0.000 0.000 0.213 406 D C 0.926 177.249 176.300 0.038 0.000 1.074 406 D CA 0.787 54.807 54.000 0.034 0.000 0.785 406 D CB 0.577 41.359 40.800 -0.030 0.000 1.160 406 D HN 0.493 nan 8.370 nan 0.000 0.524 407 V N 2.562 122.529 119.914 0.088 0.000 2.407 407 V HA 0.491 4.611 4.120 0.000 0.000 0.278 407 V C 0.364 176.378 176.094 -0.133 0.000 1.037 407 V CA -0.320 61.996 62.300 0.027 0.000 0.900 407 V CB 1.200 33.070 31.823 0.078 0.000 0.983 407 V HN 0.751 nan 8.190 nan 0.000 0.459 408 S N 4.111 119.631 115.700 -0.299 0.000 2.627 408 S HA 0.809 5.279 4.470 0.000 0.000 0.283 408 S C -1.218 173.058 174.600 -0.540 0.000 1.127 408 S CA -0.743 57.228 58.200 -0.382 0.000 0.863 408 S CB 1.784 64.886 63.200 -0.164 0.000 1.121 408 S HN 0.237 nan 8.310 nan 0.000 0.479 409 F N 1.487 121.472 119.950 0.059 0.000 2.388 409 F HA 0.719 5.246 4.527 0.000 0.000 0.358 409 F C 0.726 176.552 175.800 0.043 0.000 1.122 409 F CA -0.393 57.635 58.000 0.047 0.000 1.056 409 F CB 1.828 40.852 39.000 0.040 0.000 1.155 409 F HN 0.707 nan 8.300 nan 0.000 0.461 410 S N 1.469 117.290 115.700 0.201 0.000 2.566 410 S HA 0.297 4.767 4.470 0.000 0.000 0.298 410 S C 0.940 175.614 174.600 0.124 0.000 1.083 410 S CA -0.358 57.921 58.200 0.133 0.000 0.978 410 S CB 1.821 65.072 63.200 0.086 0.000 1.073 410 S HN 0.701 nan 8.310 nan 0.000 0.491 411 T N 1.848 116.459 114.554 0.095 0.000 2.881 411 T HA -0.005 4.345 4.350 0.000 0.000 0.270 411 T C 1.650 176.393 174.700 0.071 0.000 1.068 411 T CA 1.429 63.575 62.100 0.076 0.000 1.131 411 T CB -0.253 68.652 68.868 0.061 0.000 0.871 411 T HN 0.610 nan 8.240 nan 0.000 0.479 412 R N -0.063 120.480 120.500 0.071 0.000 2.307 412 R HA 0.292 4.632 4.340 0.000 0.000 0.199 412 R C 0.883 177.230 176.300 0.079 0.000 1.000 412 R CA 0.454 56.593 56.100 0.065 0.000 1.023 412 R CB 0.183 30.516 30.300 0.056 0.000 0.908 412 R HN 0.452 nan 8.270 nan 0.000 0.473 413 G N -0.856 108.003 108.800 0.099 0.000 2.525 413 G HA2 -0.168 3.792 3.960 0.000 0.000 0.685 413 G HA3 -0.168 3.792 3.960 0.000 0.000 0.685 413 G C -0.700 174.282 174.900 0.138 0.000 1.285 413 G CA -1.093 44.080 45.100 0.121 0.000 0.849 413 G HN -0.013 nan 8.290 nan 0.000 0.653 414 T N 3.291 117.952 114.554 0.178 0.000 2.829 414 T HA 0.291 4.641 4.350 0.000 0.000 0.293 414 T C 0.595 175.356 174.700 0.102 0.000 0.970 414 T CA 0.167 62.349 62.100 0.136 0.000 1.168 414 T CB 0.732 69.700 68.868 0.167 0.000 0.911 414 T HN 0.512 nan 8.240 nan 0.000 0.535 415 Q N 3.363 123.176 119.800 0.021 0.000 2.304 415 Q HA 0.114 4.454 4.340 0.000 0.000 0.260 415 Q C 0.442 176.489 176.000 0.079 0.000 0.965 415 Q CA -0.059 55.768 55.803 0.040 0.000 0.898 415 Q CB 0.381 29.119 28.738 -0.001 0.000 1.196 415 Q HN 0.630 nan 8.270 nan 0.000 0.402 416 N N 2.262 121.030 118.700 0.113 0.000 2.699 416 N HA -0.190 4.550 4.740 0.000 0.000 0.257 416 N C -1.442 174.238 175.510 0.284 0.000 1.077 416 N CA 0.676 53.812 53.050 0.142 0.000 0.702 416 N CB -0.650 37.904 38.487 0.112 0.000 0.886 416 N HN 0.727 nan 8.380 nan 0.000 0.549 417 W N 1.640 122.952 121.300 0.020 0.000 2.533 417 W HA 0.169 4.829 4.660 0.000 0.000 0.293 417 W C -0.484 176.062 176.519 0.046 0.000 1.052 417 W CA -0.203 57.163 57.345 0.036 0.000 1.118 417 W CB 0.635 30.124 29.460 0.049 0.000 0.972 417 W HN 0.176 nan 8.180 nan 0.000 0.300 418 T N -0.323 114.083 114.554 -0.247 0.000 2.944 418 T HA 0.352 4.702 4.350 0.000 0.000 0.284 418 T C 0.863 175.339 174.700 -0.375 0.000 1.010 418 T CA -0.489 61.484 62.100 -0.211 0.000 1.025 418 T CB 2.074 70.863 68.868 -0.132 0.000 1.079 418 T HN 0.077 nan 8.240 nan 0.000 0.516 419 V N 1.490 121.283 119.914 -0.203 0.000 2.332 419 V HA -0.136 3.984 4.120 0.000 0.000 0.248 419 V C 2.682 178.647 176.094 -0.216 0.000 1.055 419 V CA 2.148 64.340 62.300 -0.181 0.000 1.038 419 V CB -1.114 30.659 31.823 -0.083 0.000 0.651 419 V HN 0.877 nan 8.190 nan 0.000 0.450 420 E N 0.191 120.283 120.200 -0.181 0.000 2.023 420 E HA -0.242 4.108 4.350 0.000 0.000 0.196 420 E C 2.315 178.781 176.600 -0.223 0.000 1.003 420 E CA 1.588 57.894 56.400 -0.156 0.000 0.809 420 E CB -0.484 29.148 29.700 -0.113 0.000 0.755 420 E HN 0.479 nan 8.360 nan 0.000 0.449 421 R N 0.439 120.747 120.500 -0.319 0.000 2.139 421 R HA -0.129 4.211 4.340 0.000 0.000 0.243 421 R C 2.296 178.262 176.300 -0.557 0.000 1.145 421 R CA 1.001 56.857 56.100 -0.407 0.000 0.976 421 R CB -0.334 29.676 30.300 -0.482 0.000 0.866 421 R HN 0.253 nan 8.270 nan 0.000 0.449 422 L N 0.713 121.518 121.223 -0.697 0.000 1.976 422 L HA -0.200 4.140 4.340 0.000 0.000 0.209 422 L C 2.162 178.949 176.870 -0.139 0.000 1.071 422 L CA 1.619 56.164 54.840 -0.490 0.000 0.746 422 L CB -0.457 41.421 42.059 -0.302 0.000 0.890 422 L HN 0.361 nan 8.230 nan 0.000 0.432 423 L N -0.213 120.937 121.223 -0.121 0.000 2.051 423 L HA -0.334 4.006 4.340 0.000 0.000 0.214 423 L C 2.695 179.583 176.870 0.029 0.000 1.076 423 L CA 1.966 56.792 54.840 -0.023 0.000 0.758 423 L CB -0.697 41.334 42.059 -0.045 0.000 0.890 423 L HN 0.532 nan 8.230 nan 0.000 0.433 424 Q N 0.263 120.041 119.800 -0.036 0.000 1.993 424 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 424 Q C 2.323 178.336 176.000 0.020 0.000 0.984 424 Q CA 2.014 57.808 55.803 -0.015 0.000 0.837 424 Q CB -0.196 28.514 28.738 -0.047 0.000 0.902 424 Q HN 0.436 nan 8.270 nan 0.000 0.423 425 A N 0.265 123.102 122.820 0.028 0.000 1.948 425 A HA -0.292 4.029 4.320 0.000 0.000 0.220 425 A C 1.864 179.481 177.584 0.054 0.000 1.177 425 A CA 2.012 54.102 52.037 0.089 0.000 0.636 425 A CB -1.182 17.950 19.000 0.219 0.000 0.815 425 A HN 0.753 nan 8.150 nan 0.000 0.449 426 H N 0.624 119.685 119.070 -0.016 0.000 2.253 426 H HA -0.203 4.354 4.556 0.000 0.000 0.296 426 H C 2.312 177.621 175.328 -0.032 0.000 1.074 426 H CA 2.631 58.655 56.048 -0.040 0.000 1.263 426 H CB -0.253 29.523 29.762 0.023 0.000 1.363 426 H HN 0.589 nan 8.280 nan 0.000 0.489 427 R N 0.339 120.815 120.500 -0.039 0.000 2.083 427 R HA -0.167 4.173 4.340 0.000 0.000 0.237 427 R C 2.208 178.464 176.300 -0.072 0.000 1.137 427 R CA 1.935 57.982 56.100 -0.088 0.000 0.951 427 R CB -0.625 29.680 30.300 0.008 0.000 0.851 427 R HN 0.478 nan 8.270 nan 0.000 0.434 428 Q N 0.586 120.374 119.800 -0.019 0.000 2.248 428 Q HA -0.124 4.216 4.340 0.000 0.000 0.208 428 Q C 2.201 178.243 176.000 0.070 0.000 0.984 428 Q CA 1.557 57.376 55.803 0.026 0.000 0.875 428 Q CB -0.120 28.641 28.738 0.038 0.000 0.910 428 Q HN 0.475 nan 8.270 nan 0.000 0.433 429 L N -0.028 121.172 121.223 -0.038 0.000 2.270 429 L HA -0.116 4.224 4.340 0.000 0.000 0.210 429 L C 2.031 178.887 176.870 -0.024 0.000 1.104 429 L CA 0.739 55.511 54.840 -0.114 0.000 0.804 429 L CB -0.010 41.734 42.059 -0.524 0.000 0.937 429 L HN 0.239 nan 8.230 nan 0.000 0.450 430 E N -0.018 120.122 120.200 -0.101 0.000 2.051 430 E HA -0.187 4.163 4.350 0.000 0.000 0.189 430 E C 1.777 178.384 176.600 0.012 0.000 0.979 430 E CA 0.797 57.168 56.400 -0.049 0.000 0.803 430 E CB 0.043 29.674 29.700 -0.114 0.000 0.761 430 E HN 0.501 nan 8.360 nan 0.000 0.451 431 E N 0.544 120.752 120.200 0.014 0.000 2.333 431 E HA -0.161 4.189 4.350 0.000 0.000 0.200 431 E C 1.558 178.197 176.600 0.065 0.000 1.010 431 E CA 0.569 56.989 56.400 0.032 0.000 0.841 431 E CB 0.043 29.760 29.700 0.028 0.000 0.757 431 E HN 0.052 nan 8.360 nan 0.000 0.508 432 R N -0.499 120.076 120.500 0.125 0.000 2.362 432 R HA 0.108 4.448 4.340 0.000 0.000 0.227 432 R C 0.834 177.178 176.300 0.074 0.000 0.905 432 R CA 0.605 56.810 56.100 0.175 0.000 1.067 432 R CB 1.047 31.578 30.300 0.386 0.000 1.078 432 R HN 0.235 nan 8.270 nan 0.000 0.516 433 G N 1.153 109.966 108.800 0.021 0.000 2.165 433 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 433 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 433 G C -0.497 174.277 174.900 -0.210 0.000 1.035 433 G CA -0.178 44.863 45.100 -0.099 0.000 0.744 433 G HN 0.274 nan 8.290 nan 0.000 0.501 434 Y N -1.651 118.620 120.300 -0.049 0.000 2.496 434 Y HA 0.728 5.278 4.550 0.000 0.000 0.331 434 Y C 0.461 176.390 175.900 0.048 0.000 1.140 434 Y CA -0.656 57.425 58.100 -0.033 0.000 1.166 434 Y CB 2.360 40.742 38.460 -0.129 0.000 1.249 434 Y HN 0.392 nan 8.280 nan 0.000 0.479 435 V N 3.239 123.335 119.914 0.303 0.000 2.925 435 V HA 0.482 4.602 4.120 0.000 0.000 0.311 435 V C -1.581 174.703 176.094 0.317 0.000 1.104 435 V CA -1.078 61.380 62.300 0.264 0.000 0.954 435 V CB 1.745 33.606 31.823 0.064 0.000 1.022 435 V HN 0.592 nan 8.190 nan 0.000 0.427 436 F N 5.624 125.609 119.950 0.058 0.000 2.427 436 F HA 0.508 5.035 4.527 0.000 0.000 0.352 436 F C 0.777 176.434 175.800 -0.239 0.000 1.100 436 F CA 0.627 58.407 58.000 -0.366 0.000 1.191 436 F CB 1.681 40.481 39.000 -0.334 0.000 1.128 436 F HN 0.400 nan 8.300 nan 0.000 0.533 437 V N 2.462 121.845 119.914 -0.884 0.000 3.612 437 V HA 0.723 4.843 4.120 0.000 0.000 0.268 437 V C 0.659 176.277 176.094 -0.794 0.000 1.365 437 V CA 0.436 62.381 62.300 -0.592 0.000 1.044 437 V CB -0.266 31.420 31.823 -0.229 0.000 0.820 437 V HN 1.128 nan 8.190 nan 0.000 0.444 438 G N -1.025 106.865 108.800 -1.518 0.000 2.317 438 G HA2 0.431 4.391 3.960 0.000 0.000 0.293 438 G HA3 0.431 4.391 3.960 0.000 0.000 0.293 438 G C -2.248 172.252 174.900 -0.667 0.000 1.287 438 G CA -0.701 43.810 45.100 -0.981 0.000 0.850 438 G HN 0.019 nan 8.290 nan 0.000 0.515 439 Y N -0.158 120.128 120.300 -0.023 0.000 2.420 439 Y HA 0.736 5.286 4.550 0.000 0.000 0.334 439 Y C 0.181 176.150 175.900 0.115 0.000 1.094 439 Y CA -0.340 57.840 58.100 0.134 0.000 1.126 439 Y CB 2.317 40.883 38.460 0.177 0.000 1.217 439 Y HN 0.781 nan 8.280 nan 0.000 0.462 440 H N 0.718 119.903 119.070 0.190 0.000 3.018 440 H HA 0.585 5.141 4.556 0.000 0.000 0.334 440 H C -0.495 174.860 175.328 0.045 0.000 0.983 440 H CA -0.557 55.511 56.048 0.032 0.000 1.363 440 H CB 0.950 30.693 29.762 -0.031 0.000 1.668 440 H HN 0.850 nan 8.280 nan 0.000 0.513 441 G N 2.398 111.006 108.800 -0.320 0.000 2.437 441 G HA2 0.540 4.500 3.960 0.000 0.000 0.319 441 G HA3 0.540 4.500 3.960 0.000 0.000 0.319 441 G C -0.783 173.935 174.900 -0.304 0.000 1.158 441 G CA 0.044 45.028 45.100 -0.193 0.000 0.899 441 G HN 0.735 nan 8.290 nan 0.000 0.502 442 T N -1.148 113.336 114.554 -0.116 0.000 2.648 442 T HA 0.442 4.792 4.350 0.000 0.000 0.300 442 T C -1.451 173.284 174.700 0.058 0.000 1.751 442 T CA -0.634 61.464 62.100 -0.003 0.000 0.959 442 T CB 0.005 68.858 68.868 -0.025 0.000 1.888 442 T HN 0.999 nan 8.240 nan 0.000 0.480 443 F N 1.950 121.882 119.950 -0.030 0.000 2.371 443 F HA 0.623 5.150 4.527 0.000 0.000 0.329 443 F C 1.709 177.482 175.800 -0.045 0.000 1.107 443 F CA -1.271 56.710 58.000 -0.032 0.000 1.137 443 F CB -0.326 38.673 39.000 -0.002 0.000 1.214 443 F HN 0.545 nan 8.300 nan 0.000 0.536 444 L N -0.065 121.218 121.223 0.101 0.000 2.011 444 L HA -0.288 4.052 4.340 0.000 0.000 0.225 444 L C 2.389 179.233 176.870 -0.044 0.000 1.084 444 L CA 2.092 56.947 54.840 0.024 0.000 0.791 444 L CB -0.667 41.476 42.059 0.140 0.000 0.898 444 L HN 0.701 nan 8.230 nan 0.000 0.440 445 E N -0.041 120.191 120.200 0.052 0.000 2.049 445 E HA -0.236 4.114 4.350 0.000 0.000 0.198 445 E C 2.203 178.641 176.600 -0.270 0.000 1.007 445 E CA 1.664 58.062 56.400 -0.004 0.000 0.809 445 E CB -0.440 29.398 29.700 0.231 0.000 0.749 445 E HN 0.505 nan 8.360 nan 0.000 0.450 446 A N 0.900 123.203 122.820 -0.862 0.000 1.865 446 A HA -0.168 4.152 4.320 0.000 0.000 0.217 446 A C 2.423 179.792 177.584 -0.358 0.000 1.191 446 A CA 2.364 53.978 52.037 -0.706 0.000 0.623 446 A CB -1.152 17.168 19.000 -1.134 0.000 0.826 446 A HN 0.305 nan 8.150 nan 0.000 0.444 447 A N -0.679 121.878 122.820 -0.440 0.000 1.927 447 A HA -0.325 3.995 4.320 0.000 0.000 0.220 447 A C 2.172 179.590 177.584 -0.277 0.000 1.185 447 A CA 2.581 54.295 52.037 -0.538 0.000 0.639 447 A CB -0.642 17.709 19.000 -1.083 0.000 0.820 447 A HN 0.675 nan 8.150 nan 0.000 0.451 448 Q N -0.227 119.582 119.800 0.015 0.000 2.016 448 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 448 Q C 2.264 178.442 176.000 0.297 0.000 0.978 448 Q CA 2.404 58.456 55.803 0.416 0.000 0.833 448 Q CB -0.644 28.290 28.738 0.325 0.000 0.895 448 Q HN 0.517 nan 8.270 nan 0.000 0.427 449 S N -0.677 115.089 115.700 0.111 0.000 2.374 449 S HA -0.149 4.321 4.470 0.000 0.000 0.227 449 S C 1.826 176.474 174.600 0.080 0.000 1.037 449 S CA 1.470 59.723 58.200 0.088 0.000 1.024 449 S CB -0.425 62.787 63.200 0.021 0.000 0.861 449 S HN 0.484 nan 8.310 nan 0.000 0.456 450 I N 0.661 121.247 120.570 0.027 0.000 2.090 450 I HA -0.126 4.044 4.170 0.000 0.000 0.236 450 I C 2.262 178.366 176.117 -0.023 0.000 1.064 450 I CA 1.164 62.456 61.300 -0.014 0.000 1.324 450 I CB -0.596 37.384 38.000 -0.032 0.000 1.044 450 I HN 0.155 nan 8.210 nan 0.000 0.399 451 V N 0.200 120.098 119.914 -0.026 0.000 2.688 451 V HA -0.218 3.902 4.120 0.000 0.000 0.256 451 V C 0.304 176.132 176.094 -0.442 0.000 1.084 451 V CA 1.492 63.656 62.300 -0.227 0.000 1.103 451 V CB -0.699 30.986 31.823 -0.230 0.000 0.688 451 V HN 0.234 nan 8.190 nan 0.000 0.480 452 F N -0.346 119.643 119.950 0.065 0.000 2.564 452 F HA 0.675 5.202 4.527 0.000 0.000 0.361 452 F C 0.795 176.613 175.800 0.029 0.000 1.161 452 F CA 0.314 58.341 58.000 0.045 0.000 1.198 452 F CB 1.291 40.317 39.000 0.043 0.000 1.424 452 F HN -0.040 nan 8.300 nan 0.000 0.517 453 G N 0.149 109.027 108.800 0.130 0.000 2.370 453 G HA2 0.274 4.234 3.960 0.000 0.000 0.174 453 G HA3 0.274 4.234 3.960 0.000 0.000 0.174 453 G C 0.411 175.329 174.900 0.030 0.000 1.002 453 G CA -0.013 45.137 45.100 0.084 0.000 0.730 453 G HN 1.246 nan 8.290 nan 0.000 0.497 454 G N -1.086 107.714 108.800 0.001 0.000 2.901 454 G HA2 0.140 4.100 3.960 0.000 0.000 0.654 454 G HA3 0.140 4.100 3.960 0.000 0.000 0.654 454 G C 0.162 175.016 174.900 -0.076 0.000 1.550 454 G CA -0.133 44.937 45.100 -0.050 0.000 0.978 454 G HN 1.403 nan 8.290 nan 0.000 0.566 455 V N 2.383 122.197 119.914 -0.166 0.000 2.585 455 V HA 0.424 4.544 4.120 0.000 0.000 0.296 455 V C 1.070 177.106 176.094 -0.096 0.000 1.035 455 V CA 0.713 62.871 62.300 -0.238 0.000 1.084 455 V CB 0.633 32.058 31.823 -0.664 0.000 0.953 455 V HN 0.798 nan 8.190 nan 0.000 0.483 456 R N 3.070 123.556 120.500 -0.023 0.000 2.604 456 R HA 0.693 5.033 4.340 0.000 0.000 0.281 456 R C -0.474 175.721 176.300 -0.174 0.000 1.020 456 R CA -0.598 55.478 56.100 -0.041 0.000 0.899 456 R CB 2.078 32.345 30.300 -0.055 0.000 1.205 456 R HN 0.772 nan 8.270 nan 0.000 0.450 457 A N 2.163 124.724 122.820 -0.432 0.000 2.296 457 A HA 0.557 4.877 4.320 0.000 0.000 0.264 457 A C -0.222 177.036 177.584 -0.543 0.000 1.097 457 A CA -0.173 51.190 52.037 -1.123 0.000 0.811 457 A CB 0.499 18.593 19.000 -1.509 0.000 1.072 457 A HN 0.735 nan 8.150 nan 0.000 0.495 458 R N 0.009 120.217 120.500 -0.487 0.000 3.009 458 R HA 0.302 4.642 4.340 0.000 0.000 0.278 458 R C -0.610 175.579 176.300 -0.185 0.000 1.515 458 R CA 0.106 56.060 56.100 -0.243 0.000 1.055 458 R CB 1.135 31.350 30.300 -0.141 0.000 1.345 458 R HN 0.911 nan 8.270 nan 0.000 0.421 459 S N 1.388 116.992 115.700 -0.160 0.000 3.682 459 S HA -0.157 4.313 4.470 0.000 0.000 0.354 459 S C 0.445 174.989 174.600 -0.093 0.000 1.034 459 S CA 0.764 58.903 58.200 -0.102 0.000 1.084 459 S CB -0.858 62.306 63.200 -0.061 0.000 0.903 459 S HN 0.545 nan 8.310 nan 0.000 0.470 460 Q N 1.431 121.144 119.800 -0.145 0.000 2.474 460 Q HA 0.118 4.458 4.340 0.000 0.000 0.256 460 Q C 0.421 176.417 176.000 -0.006 0.000 1.048 460 Q CA 0.001 55.761 55.803 -0.071 0.000 0.922 460 Q CB 0.269 28.946 28.738 -0.101 0.000 1.288 460 Q HN 0.506 nan 8.270 nan 0.000 0.484 461 D N 1.522 121.949 120.400 0.045 0.000 2.338 461 D HA 0.015 4.655 4.640 0.000 0.000 0.255 461 D C 0.940 177.269 176.300 0.049 0.000 1.237 461 D CA 0.087 54.114 54.000 0.045 0.000 0.883 461 D CB 0.432 41.271 40.800 0.065 0.000 1.087 461 D HN 0.437 nan 8.370 nan 0.000 0.485 462 L N 2.969 124.207 121.223 0.025 0.000 2.079 462 L HA -0.163 4.177 4.340 0.000 0.000 0.210 462 L C 1.626 178.512 176.870 0.026 0.000 1.081 462 L CA 0.925 55.778 54.840 0.023 0.000 0.752 462 L CB -0.198 41.863 42.059 0.005 0.000 0.896 462 L HN 0.400 nan 8.230 nan 0.000 0.433 463 D N 0.660 121.075 120.400 0.026 0.000 2.264 463 D HA -0.023 4.617 4.640 0.000 0.000 0.208 463 D C 1.124 177.443 176.300 0.032 0.000 0.966 463 D CA 0.733 54.746 54.000 0.021 0.000 0.864 463 D CB 0.081 40.894 40.800 0.022 0.000 0.933 463 D HN 0.248 nan 8.370 nan 0.000 0.499 464 A N 1.729 124.586 122.820 0.062 0.000 2.545 464 A HA 0.172 4.492 4.320 0.000 0.000 0.297 464 A C 1.602 179.231 177.584 0.075 0.000 1.340 464 A CA -0.252 51.843 52.037 0.097 0.000 1.016 464 A CB -0.830 18.256 19.000 0.144 0.000 1.122 464 A HN 0.309 nan 8.150 nan 0.000 0.537 465 I N -1.417 119.143 120.570 -0.016 0.000 2.567 465 I HA -0.111 4.059 4.170 0.000 0.000 0.257 465 I C 1.004 176.945 176.117 -0.294 0.000 1.184 465 I CA 0.891 62.075 61.300 -0.193 0.000 1.451 465 I CB -0.048 37.743 38.000 -0.348 0.000 1.089 465 I HN 0.678 nan 8.210 nan 0.000 0.441 466 W N 3.139 124.488 121.300 0.082 0.000 3.325 466 W HA 0.271 4.931 4.660 0.000 0.000 0.370 466 W C 1.019 177.616 176.519 0.130 0.000 1.169 466 W CA -0.901 56.494 57.345 0.084 0.000 1.874 466 W CB 0.037 29.577 29.460 0.132 0.000 1.076 466 W HN 0.073 nan 8.180 nan 0.000 0.684 467 R N 1.194 121.874 120.500 0.299 0.000 2.537 467 R HA 0.545 4.885 4.340 0.000 0.000 0.280 467 R C 0.325 176.721 176.300 0.159 0.000 1.058 467 R CA 0.995 57.325 56.100 0.383 0.000 1.057 467 R CB 0.470 31.031 30.300 0.435 0.000 0.973 467 R HN 0.095 nan 8.270 nan 0.000 0.438 468 G N 2.054 110.822 108.800 -0.055 0.000 2.324 468 G HA2 0.148 4.108 3.960 0.000 0.000 0.293 468 G HA3 0.148 4.108 3.960 0.000 0.000 0.293 468 G C -2.016 172.291 174.900 -0.989 0.000 1.297 468 G CA -0.890 43.554 45.100 -1.093 0.000 0.853 468 G HN 0.493 nan 8.290 nan 0.000 0.535 469 F N 1.799 121.006 119.950 -1.238 0.000 2.375 469 F HA 0.686 5.213 4.527 0.000 0.000 0.362 469 F C -0.359 175.237 175.800 -0.340 0.000 1.129 469 F CA -1.067 56.521 58.000 -0.686 0.000 1.154 469 F CB 0.170 38.792 39.000 -0.629 0.000 1.205 469 F HN 0.349 nan 8.300 nan 0.000 0.513 470 Y N 6.869 126.880 120.300 -0.482 0.000 2.309 470 Y HA 0.511 5.061 4.550 0.000 0.000 0.327 470 Y C 0.571 176.244 175.900 -0.379 0.000 1.172 470 Y CA -0.321 57.561 58.100 -0.363 0.000 1.280 470 Y CB 0.677 38.944 38.460 -0.322 0.000 1.234 470 Y HN 0.522 nan 8.280 nan 0.000 0.512 471 I N -0.637 119.886 120.570 -0.079 0.000 3.334 471 I HA 1.019 5.189 4.170 0.000 0.000 0.316 471 I C -1.550 174.579 176.117 0.021 0.000 1.251 471 I CA -1.541 59.746 61.300 -0.022 0.000 0.929 471 I CB 2.158 40.160 38.000 0.004 0.000 1.317 471 I HN 0.507 nan 8.210 nan 0.000 0.479 472 A N 0.253 123.117 122.820 0.073 0.000 2.549 472 A HA 0.707 5.027 4.320 0.000 0.000 0.297 472 A C 0.240 177.920 177.584 0.161 0.000 1.061 472 A CA -0.087 52.019 52.037 0.115 0.000 0.690 472 A CB 1.320 20.405 19.000 0.142 0.000 1.287 472 A HN 1.151 nan 8.150 nan 0.000 0.402 473 G N -0.221 108.667 108.800 0.146 0.000 2.511 473 G HA2 0.094 4.054 3.960 0.000 0.000 0.217 473 G HA3 0.094 4.054 3.960 0.000 0.000 0.217 473 G C 0.161 175.258 174.900 0.328 0.000 1.133 473 G CA 0.926 46.129 45.100 0.172 0.000 0.792 473 G HN 0.671 nan 8.290 nan 0.000 0.539 474 D N 0.446 120.994 120.400 0.247 0.000 2.396 474 D HA 0.220 4.860 4.640 0.000 0.000 0.225 474 D C -0.924 175.453 176.300 0.130 0.000 1.121 474 D CA -2.379 51.730 54.000 0.181 0.000 0.853 474 D CB 2.155 43.015 40.800 0.101 0.000 1.043 474 D HN 0.010 nan 8.370 nan 0.000 0.500 475 P HA -0.263 nan 4.420 nan 0.000 0.216 475 P C 1.170 178.431 177.300 -0.065 0.000 1.154 475 P CA 1.403 64.276 63.100 -0.378 0.000 0.865 475 P CB 0.270 31.486 31.700 -0.806 0.000 0.789 476 A N 0.655 123.437 122.820 -0.063 0.000 1.870 476 A HA -0.241 4.079 4.320 0.000 0.000 0.219 476 A C 2.350 179.965 177.584 0.052 0.000 1.224 476 A CA 2.545 54.556 52.037 -0.044 0.000 0.650 476 A CB -1.850 17.108 19.000 -0.069 0.000 0.836 476 A HN 0.267 nan 8.150 nan 0.000 0.454 477 L N -0.591 120.674 121.223 0.069 0.000 2.127 477 L HA -0.108 4.232 4.340 0.000 0.000 0.211 477 L C 2.568 179.565 176.870 0.211 0.000 1.089 477 L CA 2.369 57.278 54.840 0.115 0.000 0.757 477 L CB -0.672 41.460 42.059 0.122 0.000 0.899 477 L HN 0.394 nan 8.230 nan 0.000 0.434 478 A N -1.525 121.417 122.820 0.202 0.000 1.874 478 A HA -0.230 4.090 4.320 0.000 0.000 0.214 478 A C 2.250 179.974 177.584 0.232 0.000 1.189 478 A CA 1.218 53.392 52.037 0.229 0.000 0.615 478 A CB -1.231 17.875 19.000 0.176 0.000 0.830 478 A HN 0.576 nan 8.150 nan 0.000 0.443 479 Y N 1.388 121.705 120.300 0.027 0.000 2.271 479 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 479 Y C 2.242 178.128 175.900 -0.023 0.000 1.189 479 Y CA 1.231 59.326 58.100 -0.009 0.000 1.229 479 Y CB -0.540 37.892 38.460 -0.046 0.000 0.973 479 Y HN 0.245 nan 8.280 nan 0.000 0.537 480 G N -2.074 106.812 108.800 0.143 0.000 2.484 480 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 480 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 480 G C 0.892 175.657 174.900 -0.226 0.000 1.130 480 G CA 0.666 45.718 45.100 -0.081 0.000 0.784 480 G HN 0.543 nan 8.290 nan 0.000 0.543 481 Y N 0.217 120.476 120.300 -0.067 0.000 2.457 481 Y HA 0.481 5.031 4.550 0.000 0.000 0.263 481 Y C 1.914 177.746 175.900 -0.113 0.000 1.164 481 Y CA -0.327 57.712 58.100 -0.100 0.000 1.274 481 Y CB 0.502 38.870 38.460 -0.153 0.000 1.097 481 Y HN 0.164 nan 8.280 nan 0.000 0.523 482 A N 1.817 124.620 122.820 -0.029 0.000 3.091 482 A HA 0.419 4.739 4.320 0.000 0.000 0.264 482 A C 0.018 177.551 177.584 -0.085 0.000 1.673 482 A CA -0.102 51.875 52.037 -0.099 0.000 1.362 482 A CB -1.135 17.719 19.000 -0.244 0.000 1.137 482 A HN 0.531 nan 8.150 nan 0.000 0.617 483 Q N -0.473 119.330 119.800 0.005 0.000 2.647 483 Q HA 0.316 4.656 4.340 0.000 0.000 0.283 483 Q C -1.839 174.183 176.000 0.037 0.000 0.943 483 Q CA -1.143 54.664 55.803 0.007 0.000 0.813 483 Q CB 0.592 29.309 28.738 -0.035 0.000 1.477 483 Q HN 0.220 nan 8.270 nan 0.000 0.393 484 D N 0.983 121.385 120.400 0.004 0.000 2.378 484 D HA 0.002 4.642 4.640 0.000 0.000 0.238 484 D C -0.226 176.021 176.300 -0.089 0.000 1.180 484 D CA 0.302 54.252 54.000 -0.083 0.000 0.895 484 D CB 0.810 41.558 40.800 -0.086 0.000 1.192 484 D HN 0.531 nan 8.370 nan 0.000 0.438 485 Q N 0.098 119.812 119.800 -0.143 0.000 2.182 485 Q HA 0.148 4.488 4.340 0.000 0.000 0.270 485 Q C -0.730 175.216 176.000 -0.091 0.000 0.861 485 Q CA -0.194 55.555 55.803 -0.091 0.000 1.098 485 Q CB 0.330 29.030 28.738 -0.063 0.000 1.188 485 Q HN 0.498 nan 8.270 nan 0.000 0.464 486 E N -1.429 118.714 120.200 -0.095 0.000 2.650 486 E HA 0.176 4.526 4.350 0.000 0.000 0.297 486 E C -3.036 173.522 176.600 -0.070 0.000 1.131 486 E CA -1.531 54.824 56.400 -0.075 0.000 0.913 486 E CB 0.224 29.878 29.700 -0.078 0.000 1.181 486 E HN -0.168 nan 8.360 nan 0.000 0.440 487 P HA -0.027 nan 4.420 nan 0.000 0.270 487 P C -0.741 176.538 177.300 -0.035 0.000 1.221 487 P CA 0.347 63.426 63.100 -0.036 0.000 0.788 487 P CB 0.580 32.265 31.700 -0.026 0.000 0.904 488 D N -0.538 119.848 120.400 -0.023 0.000 2.567 488 D HA 0.329 4.969 4.640 0.000 0.000 0.275 488 D C 1.193 177.486 176.300 -0.011 0.000 1.195 488 D CA -0.641 53.348 54.000 -0.017 0.000 1.087 488 D CB -0.425 40.370 40.800 -0.008 0.000 1.165 488 D HN 0.267 nan 8.370 nan 0.000 0.609 489 A N -0.994 121.823 122.820 -0.006 0.000 2.178 489 A HA -0.107 4.213 4.320 0.000 0.000 0.218 489 A C 1.554 179.136 177.584 -0.003 0.000 1.157 489 A CA 0.928 52.962 52.037 -0.004 0.000 0.689 489 A CB -0.594 18.406 19.000 -0.001 0.000 0.787 489 A HN 0.453 nan 8.150 nan 0.000 0.465 490 R N -1.663 118.836 120.500 -0.002 0.000 2.700 490 R HA 0.299 4.639 4.340 0.000 0.000 0.377 490 R C 0.996 177.295 176.300 -0.003 0.000 1.130 490 R CA 0.356 56.456 56.100 -0.001 0.000 1.055 490 R CB 0.073 30.374 30.300 0.002 0.000 1.387 490 R HN 0.550 nan 8.270 nan 0.000 0.580 491 G N 1.861 110.657 108.800 -0.006 0.000 2.175 491 G HA2 -0.372 3.588 3.960 0.000 0.000 0.265 491 G HA3 -0.372 3.588 3.960 0.000 0.000 0.265 491 G C 0.182 175.077 174.900 -0.008 0.000 0.979 491 G CA 0.157 45.252 45.100 -0.008 0.000 0.663 491 G HN 0.327 nan 8.290 nan 0.000 0.533 492 R N -0.302 120.195 120.500 -0.006 0.000 2.590 492 R HA 0.531 4.871 4.340 0.000 0.000 0.274 492 R C 0.115 176.408 176.300 -0.010 0.000 1.061 492 R CA 0.037 56.135 56.100 -0.004 0.000 1.081 492 R CB 0.619 30.920 30.300 0.003 0.000 0.984 492 R HN 0.148 nan 8.270 nan 0.000 0.448 493 I N 4.415 124.980 120.570 -0.008 0.000 2.595 493 I HA 0.115 4.285 4.170 0.000 0.000 0.276 493 I C -0.121 175.995 176.117 -0.002 0.000 1.109 493 I CA -0.538 60.754 61.300 -0.013 0.000 1.084 493 I CB 0.775 38.763 38.000 -0.019 0.000 1.206 493 I HN 0.696 nan 8.210 nan 0.000 0.486 494 R N 4.131 124.636 120.500 0.007 0.000 2.549 494 R HA 0.439 4.779 4.340 0.000 0.000 0.267 494 R C -0.199 176.111 176.300 0.017 0.000 1.045 494 R CA -0.557 55.554 56.100 0.019 0.000 1.115 494 R CB 0.736 31.057 30.300 0.034 0.000 1.121 494 R HN 0.450 nan 8.270 nan 0.000 0.543 495 N N -0.182 118.525 118.700 0.013 0.000 2.399 495 N HA 0.163 4.903 4.740 0.000 0.000 0.250 495 N C 0.176 175.691 175.510 0.007 0.000 1.272 495 N CA -0.125 52.918 53.050 -0.011 0.000 0.928 495 N CB 0.370 38.841 38.487 -0.027 0.000 1.158 495 N HN 0.728 nan 8.380 nan 0.000 0.463 496 G N -1.364 107.420 108.800 -0.027 0.000 3.099 496 G HA2 0.693 4.653 3.960 0.000 0.000 0.151 496 G HA3 0.693 4.653 3.960 0.000 0.000 0.151 496 G C -1.342 173.522 174.900 -0.060 0.000 1.265 496 G CA -0.189 44.905 45.100 -0.010 0.000 0.981 496 G HN 0.872 nan 8.290 nan 0.000 0.601 497 A N -1.130 121.621 122.820 -0.114 0.000 2.515 497 A HA 0.675 4.995 4.320 0.000 0.000 0.298 497 A C -1.228 176.290 177.584 -0.111 0.000 1.059 497 A CA -0.494 51.472 52.037 -0.120 0.000 0.698 497 A CB 1.424 20.295 19.000 -0.214 0.000 1.289 497 A HN 0.558 nan 8.150 nan 0.000 0.404 498 L N 2.410 123.619 121.223 -0.024 0.000 2.265 498 L HA 0.383 4.723 4.340 0.000 0.000 0.288 498 L C -1.237 175.724 176.870 0.150 0.000 1.058 498 L CA -0.654 54.226 54.840 0.066 0.000 0.809 498 L CB 0.972 43.096 42.059 0.109 0.000 1.179 498 L HN 0.600 nan 8.230 nan 0.000 0.429 499 L N 5.027 126.363 121.223 0.189 0.000 2.331 499 L HA 0.478 4.818 4.340 0.000 0.000 0.275 499 L C 0.090 177.153 176.870 0.322 0.000 1.022 499 L CA -0.263 54.706 54.840 0.214 0.000 0.812 499 L CB 1.662 43.820 42.059 0.165 0.000 1.257 499 L HN 0.446 nan 8.230 nan 0.000 0.435 500 R N 1.309 121.983 120.500 0.289 0.000 2.294 500 R HA 0.652 4.992 4.340 0.000 0.000 0.319 500 R C -1.169 175.245 176.300 0.190 0.000 0.984 500 R CA -0.665 55.600 56.100 0.275 0.000 0.861 500 R CB 1.606 32.130 30.300 0.373 0.000 1.104 500 R HN 0.312 nan 8.270 nan 0.000 0.451 501 V N 4.598 124.485 119.914 -0.044 0.000 2.435 501 V HA 0.376 4.496 4.120 0.000 0.000 0.290 501 V C -0.903 175.031 176.094 -0.268 0.000 1.030 501 V CA -0.663 61.601 62.300 -0.060 0.000 0.881 501 V CB 0.983 32.800 31.823 -0.009 0.000 0.983 501 V HN 0.597 nan 8.190 nan 0.000 0.445 502 Y N 3.125 123.433 120.300 0.013 0.000 2.462 502 Y HA 0.738 5.288 4.550 0.000 0.000 0.346 502 Y C 0.133 176.072 175.900 0.065 0.000 0.976 502 Y CA -0.935 57.188 58.100 0.038 0.000 1.044 502 Y CB 2.230 40.689 38.460 -0.001 0.000 1.230 502 Y HN 0.548 nan 8.280 nan 0.000 0.455 503 V N -0.509 119.583 119.914 0.296 0.000 3.113 503 V HA 0.792 4.912 4.120 0.000 0.000 0.316 503 V C -3.087 173.177 176.094 0.284 0.000 1.125 503 V CA -3.529 58.941 62.300 0.283 0.000 1.026 503 V CB 2.156 34.120 31.823 0.235 0.000 1.080 503 V HN 0.463 nan 8.190 nan 0.000 0.444 504 P HA 0.355 nan 4.420 nan 0.000 0.276 504 P C 0.417 177.611 177.300 -0.176 0.000 1.235 504 P CA -0.143 62.731 63.100 -0.376 0.000 0.772 504 P CB 0.678 32.210 31.700 -0.281 0.000 0.871 505 R N 2.695 123.061 120.500 -0.225 0.000 2.139 505 R HA -0.168 4.172 4.340 0.000 0.000 0.243 505 R C 1.765 178.015 176.300 -0.083 0.000 1.145 505 R CA 2.178 58.207 56.100 -0.118 0.000 0.976 505 R CB -0.514 29.721 30.300 -0.108 0.000 0.866 505 R HN 0.572 nan 8.270 nan 0.000 0.449 506 S N -0.466 115.175 115.700 -0.097 0.000 2.584 506 S HA -0.089 4.381 4.470 0.000 0.000 0.240 506 S C 1.474 176.072 174.600 -0.004 0.000 0.975 506 S CA 1.159 59.328 58.200 -0.051 0.000 0.949 506 S CB -0.068 63.095 63.200 -0.062 0.000 0.761 506 S HN 0.424 nan 8.310 nan 0.000 0.536 507 S N 0.209 115.927 115.700 0.030 0.000 2.523 507 S HA 0.314 4.784 4.470 0.000 0.000 0.217 507 S C 1.489 176.224 174.600 0.225 0.000 0.996 507 S CA -0.291 57.983 58.200 0.123 0.000 0.921 507 S CB -0.594 62.714 63.200 0.180 0.000 0.829 507 S HN 0.462 nan 8.310 nan 0.000 0.495 508 L N 1.491 122.769 121.223 0.092 0.000 2.051 508 L HA -0.066 4.274 4.340 0.000 0.000 0.214 508 L C -0.760 176.180 176.870 0.117 0.000 1.076 508 L CA 1.635 56.500 54.840 0.042 0.000 0.758 508 L CB -1.828 40.186 42.059 -0.075 0.000 0.890 508 L HN 0.275 nan 8.230 nan 0.000 0.433 509 P HA -0.168 nan 4.420 nan 0.000 0.219 509 P C 1.209 178.448 177.300 -0.101 0.000 1.144 509 P CA 1.678 64.765 63.100 -0.022 0.000 0.806 509 P CB -0.156 31.553 31.700 0.016 0.000 0.771 510 G N -2.843 105.959 108.800 0.004 0.000 3.088 510 G HA2 0.039 3.999 3.960 0.000 0.000 0.217 510 G HA3 0.039 3.999 3.960 0.000 0.000 0.217 510 G C -0.008 174.778 174.900 -0.189 0.000 1.159 510 G CA -0.176 44.938 45.100 0.024 0.000 0.760 510 G HN 0.118 nan 8.290 nan 0.000 0.550 511 F N 0.952 120.648 119.950 -0.422 0.000 2.438 511 F HA 0.555 5.082 4.527 0.000 0.000 0.356 511 F C -0.066 175.341 175.800 -0.656 0.000 1.099 511 F CA -0.594 57.120 58.000 -0.476 0.000 1.185 511 F CB 0.646 39.313 39.000 -0.554 0.000 1.115 511 F HN -0.006 nan 8.300 nan 0.000 0.526 512 Y N 1.552 121.790 120.300 -0.102 0.000 2.634 512 Y HA 0.742 5.292 4.550 0.000 0.000 0.340 512 Y C -0.450 175.459 175.900 0.014 0.000 1.058 512 Y CA -1.584 56.514 58.100 -0.004 0.000 1.081 512 Y CB 1.939 40.377 38.460 -0.036 0.000 1.295 512 Y HN 0.448 nan 8.280 nan 0.000 0.487 513 R N -0.508 120.137 120.500 0.243 0.000 2.698 513 R HA 0.856 5.196 4.340 0.000 0.000 0.275 513 R C -1.533 174.848 176.300 0.136 0.000 1.001 513 R CA -0.858 55.353 56.100 0.185 0.000 0.896 513 R CB 2.263 32.703 30.300 0.233 0.000 1.218 513 R HN 0.661 nan 8.270 nan 0.000 0.462 514 T N -0.675 113.939 114.554 0.100 0.000 2.883 514 T HA 0.316 4.666 4.350 0.000 0.000 0.301 514 T C -0.147 174.587 174.700 0.057 0.000 1.158 514 T CA -0.676 61.468 62.100 0.072 0.000 1.007 514 T CB 2.027 70.931 68.868 0.060 0.000 1.186 514 T HN 0.556 nan 8.240 nan 0.000 0.499 515 S N 1.595 117.321 115.700 0.044 0.000 2.556 515 S HA 0.345 4.815 4.470 0.000 0.000 0.216 515 S C 0.651 175.264 174.600 0.022 0.000 0.970 515 S CA -0.329 57.890 58.200 0.033 0.000 0.912 515 S CB -0.321 62.897 63.200 0.029 0.000 0.790 515 S HN 0.512 nan 8.310 nan 0.000 0.504 516 L N 2.472 123.708 121.223 0.022 0.000 2.436 516 L HA 0.256 4.596 4.340 0.000 0.000 0.265 516 L C 1.213 178.077 176.870 -0.010 0.000 1.168 516 L CA -0.551 54.296 54.840 0.012 0.000 0.815 516 L CB 0.373 42.447 42.059 0.024 0.000 1.109 516 L HN 0.166 nan 8.230 nan 0.000 0.462 517 T N -1.232 113.305 114.554 -0.028 0.000 2.788 517 T HA 0.216 4.566 4.350 0.000 0.000 0.287 517 T C 1.072 175.695 174.700 -0.128 0.000 1.007 517 T CA -0.821 61.241 62.100 -0.064 0.000 1.005 517 T CB 1.069 69.901 68.868 -0.060 0.000 1.012 517 T HN 0.297 nan 8.240 nan 0.000 0.530 518 L N 0.675 121.762 121.223 -0.227 0.000 2.116 518 L HA 0.317 4.657 4.340 0.000 0.000 0.200 518 L C 2.191 178.563 176.870 -0.829 0.000 1.084 518 L CA 1.189 55.723 54.840 -0.510 0.000 0.766 518 L CB -1.849 39.883 42.059 -0.545 0.000 0.930 518 L HN 0.937 nan 8.230 nan 0.000 0.453 519 A N 0.810 123.232 122.820 -0.663 0.000 2.897 519 A HA 0.490 4.810 4.320 0.000 0.000 0.287 519 A C 0.225 177.673 177.584 -0.228 0.000 1.748 519 A CA 0.721 52.389 52.037 -0.614 0.000 1.397 519 A CB -1.188 17.602 19.000 -0.350 0.000 1.049 519 A HN 0.428 nan 8.150 nan 0.000 0.592 520 A N 3.176 125.956 122.820 -0.067 0.000 2.590 520 A HA 0.699 5.019 4.320 0.000 0.000 0.294 520 A C -2.403 175.326 177.584 0.243 0.000 1.046 520 A CA -0.779 51.314 52.037 0.093 0.000 0.684 520 A CB 0.522 19.535 19.000 0.022 0.000 1.279 520 A HN 0.225 nan 8.150 nan 0.000 0.415 521 P HA -0.173 nan 4.420 nan 0.000 0.216 521 P C 1.055 178.437 177.300 0.138 0.000 1.150 521 P CA 1.794 64.993 63.100 0.165 0.000 0.837 521 P CB 0.078 31.838 31.700 0.100 0.000 0.786 522 E N 0.971 121.234 120.200 0.104 0.000 2.085 522 E HA -0.173 4.177 4.350 0.000 0.000 0.194 522 E C 1.999 178.657 176.600 0.096 0.000 0.994 522 E CA 1.783 58.230 56.400 0.077 0.000 0.801 522 E CB -1.452 28.279 29.700 0.051 0.000 0.743 522 E HN 0.247 nan 8.360 nan 0.000 0.453 523 A N 1.495 124.398 122.820 0.139 0.000 2.072 523 A HA 0.328 4.648 4.320 0.000 0.000 0.216 523 A C 2.425 180.162 177.584 0.255 0.000 1.156 523 A CA 1.203 53.340 52.037 0.165 0.000 0.701 523 A CB -0.383 18.695 19.000 0.131 0.000 0.816 523 A HN 0.314 nan 8.150 nan 0.000 0.458 524 A N 0.180 123.187 122.820 0.311 0.000 1.859 524 A HA -0.029 4.291 4.320 0.000 0.000 0.218 524 A C 2.432 180.027 177.584 0.017 0.000 1.209 524 A CA 2.200 54.335 52.037 0.164 0.000 0.639 524 A CB -1.551 17.501 19.000 0.086 0.000 0.835 524 A HN 0.786 nan 8.150 nan 0.000 0.450 525 G N -0.892 107.919 108.800 0.019 0.000 2.422 525 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 525 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 525 G C 1.457 176.343 174.900 -0.023 0.000 1.146 525 G CA 1.477 46.566 45.100 -0.017 0.000 0.769 525 G HN 0.597 nan 8.290 nan 0.000 0.547 526 E N 0.268 120.475 120.200 0.011 0.000 2.150 526 E HA -0.046 4.304 4.350 0.000 0.000 0.193 526 E C 2.520 179.106 176.600 -0.023 0.000 0.985 526 E CA 0.718 57.118 56.400 0.001 0.000 0.814 526 E CB -0.332 29.385 29.700 0.028 0.000 0.752 526 E HN 0.201 nan 8.360 nan 0.000 0.466 527 V N 0.943 120.858 119.914 0.002 0.000 2.453 527 V HA -0.177 3.943 4.120 0.000 0.000 0.247 527 V C 1.974 177.965 176.094 -0.171 0.000 1.048 527 V CA 2.035 64.311 62.300 -0.041 0.000 1.049 527 V CB -0.446 31.420 31.823 0.071 0.000 0.672 527 V HN 0.299 nan 8.190 nan 0.000 0.457 528 E N -0.176 119.925 120.200 -0.165 0.000 2.150 528 E HA -0.205 4.145 4.350 0.000 0.000 0.193 528 E C 2.373 178.845 176.600 -0.214 0.000 0.985 528 E CA 0.783 57.049 56.400 -0.223 0.000 0.814 528 E CB -0.129 29.472 29.700 -0.165 0.000 0.752 528 E HN 0.453 nan 8.360 nan 0.000 0.466 529 R N 0.932 121.341 120.500 -0.151 0.000 2.062 529 R HA -0.126 4.214 4.340 0.000 0.000 0.231 529 R C 2.275 178.461 176.300 -0.189 0.000 1.136 529 R CA 1.067 57.090 56.100 -0.128 0.000 0.948 529 R CB -0.153 30.102 30.300 -0.075 0.000 0.845 529 R HN 0.128 nan 8.270 nan 0.000 0.430 530 L N 0.238 121.322 121.223 -0.231 0.000 2.093 530 L HA -0.161 4.179 4.340 0.000 0.000 0.208 530 L C 2.279 178.699 176.870 -0.749 0.000 1.085 530 L CA 0.760 55.380 54.840 -0.367 0.000 0.755 530 L CB -0.267 41.624 42.059 -0.279 0.000 0.904 530 L HN 0.192 nan 8.230 nan 0.000 0.435 531 I N -0.218 119.945 120.570 -0.678 0.000 2.546 531 I HA -0.074 4.096 4.170 0.000 0.000 0.255 531 I C 1.734 177.500 176.117 -0.585 0.000 1.163 531 I CA 1.221 62.054 61.300 -0.778 0.000 1.457 531 I CB -0.634 36.933 38.000 -0.722 0.000 1.092 531 I HN 0.376 nan 8.210 nan 0.000 0.434 532 G N 0.179 108.735 108.800 -0.407 0.000 2.141 532 G HA2 -0.241 3.719 3.960 0.000 0.000 0.231 532 G HA3 -0.241 3.719 3.960 0.000 0.000 0.231 532 G C 0.214 175.064 174.900 -0.084 0.000 0.984 532 G CA 0.314 45.295 45.100 -0.198 0.000 0.660 532 G HN 0.833 nan 8.290 nan 0.000 0.525 533 H N -3.636 115.360 119.070 -0.124 0.000 3.005 533 H HA 0.612 5.168 4.556 0.000 0.000 0.311 533 H C -3.368 171.888 175.328 -0.119 0.000 1.366 533 H CA -1.337 54.650 56.048 -0.102 0.000 1.210 533 H CB -0.192 29.518 29.762 -0.087 0.000 1.894 533 H HN 0.117 nan 8.280 nan 0.000 0.520 534 P HA 0.079 nan 4.420 nan 0.000 0.268 534 P C 0.137 177.460 177.300 0.038 0.000 1.208 534 P CA -0.304 62.803 63.100 0.010 0.000 0.777 534 P CB 0.646 32.342 31.700 -0.006 0.000 0.875 535 L N 3.582 124.727 121.223 -0.131 0.000 2.474 535 L HA 0.202 4.542 4.340 0.000 0.000 0.259 535 L C -1.410 175.393 176.870 -0.112 0.000 1.232 535 L CA -1.520 53.202 54.840 -0.197 0.000 0.821 535 L CB -0.419 41.369 42.059 -0.452 0.000 1.108 535 L HN 0.349 nan 8.230 nan 0.000 0.495 536 P HA 0.137 nan 4.420 nan 0.000 0.274 536 P C -0.694 176.588 177.300 -0.030 0.000 1.256 536 P CA -0.502 62.531 63.100 -0.112 0.000 0.795 536 P CB 0.668 32.352 31.700 -0.026 0.000 1.038 537 L N 1.031 122.207 121.223 -0.078 0.000 2.476 537 L HA 0.105 4.445 4.340 0.000 0.000 0.264 537 L C 1.910 178.793 176.870 0.023 0.000 1.224 537 L CA 0.220 55.035 54.840 -0.042 0.000 0.821 537 L CB -0.131 41.847 42.059 -0.134 0.000 1.101 537 L HN 0.417 nan 8.230 nan 0.000 0.488 538 R N 0.629 121.162 120.500 0.055 0.000 3.953 538 R HA 0.384 4.724 4.340 0.000 0.000 0.120 538 R C 0.449 176.746 176.300 -0.005 0.000 1.633 538 R CA -0.095 56.021 56.100 0.026 0.000 1.197 538 R CB -0.465 29.830 30.300 -0.008 0.000 1.240 538 R HN 0.413 nan 8.270 nan 0.000 0.431 539 L N 3.054 124.285 121.223 0.013 0.000 2.978 539 L HA 0.215 4.555 4.340 0.000 0.000 0.239 539 L C -1.024 175.827 176.870 -0.032 0.000 1.293 539 L CA -0.137 54.697 54.840 -0.011 0.000 1.085 539 L CB -0.264 41.801 42.059 0.010 0.000 1.432 539 L HN 0.344 nan 8.230 nan 0.000 0.512 540 D N -1.083 119.269 120.400 -0.081 0.000 2.579 540 D HA 0.763 5.403 4.640 0.000 0.000 0.257 540 D C -0.769 175.343 176.300 -0.313 0.000 1.176 540 D CA -0.618 53.301 54.000 -0.136 0.000 0.914 540 D CB 1.636 42.446 40.800 0.016 0.000 1.431 540 D HN -0.057 nan 8.370 nan 0.000 0.454 541 A N -0.380 122.167 122.820 -0.456 0.000 2.515 541 A HA 0.765 5.085 4.320 0.000 0.000 0.296 541 A C -1.665 175.739 177.584 -0.301 0.000 1.094 541 A CA -0.741 50.969 52.037 -0.545 0.000 0.718 541 A CB 1.393 19.733 19.000 -1.100 0.000 1.307 541 A HN 0.574 nan 8.150 nan 0.000 0.408 542 I N 0.183 120.616 120.570 -0.229 0.000 2.582 542 I HA 0.677 4.847 4.170 0.000 0.000 0.292 542 I C -0.696 175.366 176.117 -0.091 0.000 1.066 542 I CA 0.125 61.371 61.300 -0.091 0.000 1.053 542 I CB 2.404 40.400 38.000 -0.007 0.000 1.241 542 I HN 0.555 nan 8.210 nan 0.000 0.421 543 T N 5.715 120.258 114.554 -0.017 0.000 2.840 543 T HA 0.876 5.226 4.350 0.000 0.000 0.287 543 T C -0.293 174.450 174.700 0.071 0.000 0.991 543 T CA -0.590 61.534 62.100 0.039 0.000 0.964 543 T CB 1.285 70.246 68.868 0.155 0.000 0.954 543 T HN 0.941 nan 8.240 nan 0.000 0.438 544 G N 3.062 111.888 108.800 0.043 0.000 2.608 544 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 544 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 544 G C -3.370 171.543 174.900 0.021 0.000 1.425 544 G CA -1.377 43.744 45.100 0.036 0.000 0.787 544 G HN 0.351 nan 8.290 nan 0.000 0.484 545 P HA 0.052 nan 4.420 nan 0.000 0.262 545 P C 1.068 178.363 177.300 -0.008 0.000 1.182 545 P CA 0.281 63.386 63.100 0.008 0.000 0.761 545 P CB 0.763 32.465 31.700 0.003 0.000 0.795 546 E N 3.652 123.858 120.200 0.009 0.000 2.070 546 E HA -0.232 4.118 4.350 0.000 0.000 0.197 546 E C 0.008 176.593 176.600 -0.025 0.000 1.004 546 E CA 1.332 57.738 56.400 0.009 0.000 0.805 546 E CB -0.052 29.670 29.700 0.037 0.000 0.744 546 E HN 0.589 nan 8.360 nan 0.000 0.451 547 E N 0.212 120.399 120.200 -0.021 0.000 2.394 547 E HA 0.103 4.453 4.350 0.000 0.000 0.266 547 E C -1.130 175.458 176.600 -0.020 0.000 1.065 547 E CA -0.902 55.480 56.400 -0.031 0.000 0.885 547 E CB 0.032 29.714 29.700 -0.029 0.000 1.659 547 E HN 0.165 nan 8.360 nan 0.000 0.462 548 E N 0.994 121.183 120.200 -0.019 0.000 2.406 548 E HA 0.233 4.583 4.350 0.000 0.000 0.258 548 E C 0.675 177.270 176.600 -0.008 0.000 1.043 548 E CA 0.757 57.149 56.400 -0.012 0.000 0.929 548 E CB -0.015 29.678 29.700 -0.012 0.000 0.969 548 E HN 1.088 nan 8.360 nan 0.000 0.462 549 G N 2.774 111.572 108.800 -0.004 0.000 2.184 549 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 549 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 549 G C 0.594 175.494 174.900 0.000 0.000 0.975 549 G CA 0.256 45.355 45.100 -0.001 0.000 0.642 549 G HN 0.946 nan 8.290 nan 0.000 0.536 550 G N -0.545 108.255 108.800 0.000 0.000 2.553 550 G HA2 0.570 4.530 3.960 0.000 0.000 0.278 550 G HA3 0.570 4.530 3.960 0.000 0.000 0.278 550 G C 0.418 175.327 174.900 0.015 0.000 1.349 550 G CA -0.280 44.823 45.100 0.005 0.000 1.037 550 G HN 0.581 nan 8.290 nan 0.000 0.508 551 R N -1.726 118.788 120.500 0.024 0.000 2.580 551 R HA 0.427 4.767 4.340 0.000 0.000 0.267 551 R C -0.679 175.649 176.300 0.047 0.000 1.125 551 R CA -0.677 55.445 56.100 0.036 0.000 1.188 551 R CB 0.352 30.678 30.300 0.043 0.000 1.155 551 R HN 0.174 nan 8.270 nan 0.000 0.586 552 L N 1.272 122.531 121.223 0.059 0.000 2.292 552 L HA 0.263 4.603 4.340 0.000 0.000 0.284 552 L C 0.219 177.136 176.870 0.079 0.000 1.065 552 L CA 0.079 54.959 54.840 0.066 0.000 0.806 552 L CB 0.907 43.013 42.059 0.078 0.000 1.175 552 L HN 0.628 nan 8.230 nan 0.000 0.431 553 E N 0.527 120.768 120.200 0.069 0.000 2.244 553 E HA 0.712 5.062 4.350 0.000 0.000 0.266 553 E C -1.135 175.484 176.600 0.031 0.000 0.914 553 E CA -0.873 55.569 56.400 0.070 0.000 0.794 553 E CB 1.791 31.556 29.700 0.109 0.000 1.210 553 E HN 0.396 nan 8.360 nan 0.000 0.414 554 T N 2.440 116.991 114.554 -0.005 0.000 2.809 554 T HA 0.391 4.741 4.350 0.000 0.000 0.284 554 T C -0.305 174.269 174.700 -0.209 0.000 0.992 554 T CA -0.559 61.496 62.100 -0.074 0.000 0.957 554 T CB 0.370 69.229 68.868 -0.016 0.000 0.942 554 T HN 0.372 nan 8.240 nan 0.000 0.439 555 I N 4.702 125.072 120.570 -0.334 0.000 2.306 555 I HA 0.332 4.502 4.170 0.000 0.000 0.288 555 I C -0.172 175.692 176.117 -0.422 0.000 1.036 555 I CA -0.598 60.362 61.300 -0.566 0.000 1.221 555 I CB 0.698 38.278 38.000 -0.699 0.000 1.385 555 I HN 0.343 nan 8.210 nan 0.000 0.472 556 L N 5.651 126.649 121.223 -0.375 0.000 2.312 556 L HA 0.492 4.832 4.340 0.000 0.000 0.281 556 L C 1.121 177.758 176.870 -0.388 0.000 1.070 556 L CA -0.501 54.127 54.840 -0.353 0.000 0.805 556 L CB 0.965 42.893 42.059 -0.218 0.000 1.174 556 L HN 0.618 nan 8.230 nan 0.000 0.434 557 G N 0.907 109.514 108.800 -0.322 0.000 2.664 557 G HA2 -0.026 3.934 3.960 0.000 0.000 0.242 557 G HA3 -0.026 3.934 3.960 0.000 0.000 0.242 557 G C 0.239 174.997 174.900 -0.237 0.000 1.225 557 G CA -0.255 44.688 45.100 -0.262 0.000 0.849 557 G HN 0.848 nan 8.290 nan 0.000 0.581 558 W N 0.874 122.160 121.300 -0.022 0.000 2.358 558 W HA 0.009 4.669 4.660 -0.000 0.000 0.303 558 W C -0.183 176.308 176.519 -0.048 0.000 1.208 558 W CA 1.258 58.590 57.345 -0.021 0.000 1.274 558 W CB -0.742 28.716 29.460 -0.003 0.000 1.138 558 W HN 0.475 nan 8.180 nan 0.000 0.515 559 P HA -0.249 nan 4.420 nan 0.000 0.214 559 P C 1.908 179.228 177.300 0.033 0.000 1.163 559 P CA 1.598 64.747 63.100 0.081 0.000 0.883 559 P CB -0.334 31.392 31.700 0.044 0.000 0.788 560 L N -0.639 120.574 121.223 -0.016 0.000 1.989 560 L HA -0.244 4.096 4.340 0.000 0.000 0.211 560 L C 2.187 179.030 176.870 -0.045 0.000 1.071 560 L CA 2.266 57.079 54.840 -0.045 0.000 0.749 560 L CB -1.152 40.828 42.059 -0.133 0.000 0.890 560 L HN -0.035 nan 8.230 nan 0.000 0.431 561 A N -0.241 122.528 122.820 -0.085 0.000 1.927 561 A HA -0.287 4.034 4.320 0.000 0.000 0.220 561 A C 1.904 179.404 177.584 -0.140 0.000 1.185 561 A CA 2.130 54.070 52.037 -0.162 0.000 0.639 561 A CB -0.661 18.202 19.000 -0.227 0.000 0.820 561 A HN 0.662 nan 8.150 nan 0.000 0.451 562 E N -1.240 118.950 120.200 -0.018 0.000 2.516 562 E HA -0.041 4.309 4.350 0.000 0.000 0.199 562 E C 1.006 177.595 176.600 -0.018 0.000 1.069 562 E CA 0.014 56.404 56.400 -0.018 0.000 0.876 562 E CB 0.071 29.789 29.700 0.030 0.000 0.843 562 E HN 0.253 nan 8.360 nan 0.000 0.530 563 R N 0.944 121.438 120.500 -0.009 0.000 2.468 563 R HA 0.081 4.421 4.340 0.000 0.000 0.280 563 R C 0.580 176.915 176.300 0.060 0.000 0.963 563 R CA 0.220 56.340 56.100 0.033 0.000 1.083 563 R CB 0.203 30.530 30.300 0.043 0.000 1.200 563 R HN 0.167 nan 8.270 nan 0.000 0.541 564 T N -2.896 111.653 114.554 -0.008 0.000 2.849 564 T HA 0.553 4.903 4.350 0.000 0.000 0.276 564 T C 0.206 174.864 174.700 -0.070 0.000 0.971 564 T CA -0.569 61.528 62.100 -0.004 0.000 0.949 564 T CB 1.894 70.712 68.868 -0.084 0.000 1.093 564 T HN -0.196 nan 8.240 nan 0.000 0.545 565 V N 0.990 120.841 119.914 -0.106 0.000 2.610 565 V HA 0.457 4.577 4.120 0.000 0.000 0.298 565 V C -0.707 175.347 176.094 -0.067 0.000 1.067 565 V CA -0.820 61.345 62.300 -0.224 0.000 0.894 565 V CB 1.818 33.241 31.823 -0.666 0.000 1.015 565 V HN 0.912 nan 8.190 nan 0.000 0.432 566 V N 6.490 126.373 119.914 -0.051 0.000 2.547 566 V HA 0.668 4.788 4.120 0.000 0.000 0.299 566 V C -0.119 175.977 176.094 0.003 0.000 1.040 566 V CA -0.537 61.786 62.300 0.038 0.000 0.913 566 V CB 1.810 33.639 31.823 0.010 0.000 0.992 566 V HN 0.823 nan 8.190 nan 0.000 0.449 567 I N 1.797 122.420 120.570 0.088 0.000 2.934 567 I HA 0.759 4.929 4.170 0.000 0.000 0.306 567 I C -2.923 173.156 176.117 -0.062 0.000 1.110 567 I CA -2.897 58.384 61.300 -0.032 0.000 1.019 567 I CB 2.484 40.550 38.000 0.111 0.000 1.227 567 I HN 0.349 nan 8.210 nan 0.000 0.434 568 P HA 0.069 nan 4.420 nan 0.000 0.271 568 P C -0.847 176.485 177.300 0.053 0.000 1.238 568 P CA -0.135 62.695 63.100 -0.451 0.000 0.794 568 P CB 0.551 31.380 31.700 -1.453 0.000 0.959 569 S N -0.177 115.675 115.700 0.253 0.000 2.532 569 S HA 0.593 5.063 4.470 0.000 0.000 0.301 569 S C 0.574 175.507 174.600 0.556 0.000 1.083 569 S CA -0.377 58.114 58.200 0.484 0.000 1.025 569 S CB 0.869 64.326 63.200 0.427 0.000 1.056 569 S HN 0.369 nan 8.310 nan 0.000 0.494 570 A N 3.796 126.909 122.820 0.488 0.000 2.276 570 A HA 0.373 4.693 4.320 0.000 0.000 0.212 570 A C 0.414 178.145 177.584 0.245 0.000 1.230 570 A CA -0.040 52.210 52.037 0.354 0.000 0.844 570 A CB -0.692 18.416 19.000 0.181 0.000 0.860 570 A HN 0.773 nan 8.150 nan 0.000 0.486 571 I N 2.690 123.405 120.570 0.242 0.000 2.297 571 I HA 0.219 4.389 4.170 0.000 0.000 0.291 571 I C -2.019 174.212 176.117 0.190 0.000 1.033 571 I CA -2.072 59.335 61.300 0.178 0.000 1.253 571 I CB 1.530 39.610 38.000 0.135 0.000 1.396 571 I HN 0.155 nan 8.210 nan 0.000 0.476 572 P HA 0.188 nan 4.420 nan 0.000 0.277 572 P C -0.545 176.853 177.300 0.162 0.000 1.240 572 P CA -0.255 62.940 63.100 0.158 0.000 0.798 572 P CB 1.152 32.935 31.700 0.138 0.000 0.979 573 T N -1.867 112.735 114.554 0.080 0.000 2.943 573 T HA 0.289 4.639 4.350 0.000 0.000 0.284 573 T C -0.210 174.532 174.700 0.071 0.000 1.015 573 T CA -0.764 61.330 62.100 -0.009 0.000 1.042 573 T CB 1.002 69.766 68.868 -0.173 0.000 1.055 573 T HN 0.291 nan 8.240 nan 0.000 0.500 574 D N 2.587 123.050 120.400 0.106 0.000 2.359 574 D HA 0.245 4.885 4.640 0.000 0.000 0.230 574 D C -1.220 175.114 176.300 0.057 0.000 1.118 574 D CA -2.264 51.792 54.000 0.095 0.000 0.844 574 D CB 1.826 42.698 40.800 0.120 0.000 1.059 574 D HN 0.305 nan 8.370 nan 0.000 0.493 575 P HA -0.059 nan 4.420 nan 0.000 0.223 575 P C 0.714 178.035 177.300 0.034 0.000 1.151 575 P CA 0.456 63.579 63.100 0.038 0.000 0.787 575 P CB 0.533 32.258 31.700 0.042 0.000 0.788 576 R N -0.292 120.231 120.500 0.038 0.000 2.515 576 R HA 0.259 4.599 4.340 0.000 0.000 0.294 576 R C 0.645 176.965 176.300 0.033 0.000 1.021 576 R CA 0.050 56.169 56.100 0.032 0.000 1.081 576 R CB -0.538 29.780 30.300 0.030 0.000 1.263 576 R HN 0.163 nan 8.270 nan 0.000 0.557 577 N N -0.468 118.256 118.700 0.040 0.000 2.542 577 N HA 0.024 4.764 4.740 0.000 0.000 0.253 577 N C -1.048 174.493 175.510 0.052 0.000 1.461 577 N CA -0.174 52.902 53.050 0.043 0.000 1.115 577 N CB 0.744 39.261 38.487 0.050 0.000 1.439 577 N HN -0.143 nan 8.380 nan 0.000 0.533 578 V N 0.791 120.725 119.914 0.034 0.000 2.720 578 V HA 0.157 4.277 4.120 0.000 0.000 0.307 578 V C 1.649 177.758 176.094 0.026 0.000 1.071 578 V CA 2.025 64.339 62.300 0.024 0.000 1.199 578 V CB 0.787 32.613 31.823 0.005 0.000 0.900 578 V HN 0.713 nan 8.190 nan 0.000 0.494 579 G N 3.428 112.247 108.800 0.032 0.000 2.284 579 G HA2 -0.155 3.805 3.960 0.000 0.000 0.230 579 G HA3 -0.155 3.805 3.960 0.000 0.000 0.230 579 G C 0.658 175.585 174.900 0.044 0.000 1.021 579 G CA 0.120 45.232 45.100 0.021 0.000 0.619 579 G HN 1.434 nan 8.290 nan 0.000 0.510 580 G N 0.150 108.992 108.800 0.071 0.000 2.664 580 G HA2 0.436 4.396 3.960 0.000 0.000 0.242 580 G HA3 0.436 4.396 3.960 0.000 0.000 0.242 580 G C -0.490 174.447 174.900 0.061 0.000 1.225 580 G CA 0.461 45.593 45.100 0.054 0.000 0.849 580 G HN 0.259 nan 8.290 nan 0.000 0.581 581 D N -0.765 119.612 120.400 -0.038 0.000 2.264 581 D HA 0.259 4.899 4.640 0.000 0.000 0.249 581 D C 0.438 176.525 176.300 -0.354 0.000 1.070 581 D CA -0.487 53.431 54.000 -0.136 0.000 0.912 581 D CB 1.710 42.444 40.800 -0.110 0.000 1.193 581 D HN 0.214 nan 8.370 nan 0.000 0.427 582 L N 2.283 123.082 121.223 -0.707 0.000 2.584 582 L HA 0.047 4.387 4.340 0.000 0.000 0.272 582 L C -0.139 176.472 176.870 -0.432 0.000 1.195 582 L CA 0.017 54.266 54.840 -0.986 0.000 0.920 582 L CB -0.050 41.384 42.059 -1.041 0.000 1.173 582 L HN 0.238 nan 8.230 nan 0.000 0.489 583 D N 7.791 128.003 120.400 -0.314 0.000 2.365 583 D HA 0.221 4.861 4.640 0.000 0.000 0.237 583 D C -1.491 174.728 176.300 -0.134 0.000 1.190 583 D CA -1.999 51.902 54.000 -0.165 0.000 0.867 583 D CB 1.099 41.837 40.800 -0.103 0.000 1.050 583 D HN 0.450 nan 8.370 nan 0.000 0.491 584 P HA -0.261 nan 4.420 nan 0.000 0.219 584 P C 0.980 178.248 177.300 -0.053 0.000 1.145 584 P CA 1.068 64.119 63.100 -0.082 0.000 0.813 584 P CB 0.041 31.702 31.700 -0.064 0.000 0.771 585 S N -0.348 115.325 115.700 -0.045 0.000 2.481 585 S HA -0.047 4.423 4.470 0.000 0.000 0.231 585 S C 1.880 176.470 174.600 -0.016 0.000 0.996 585 S CA 0.945 59.130 58.200 -0.026 0.000 0.942 585 S CB -1.191 61.996 63.200 -0.022 0.000 0.768 585 S HN 0.339 nan 8.310 nan 0.000 0.520 586 S N 0.855 116.543 115.700 -0.021 0.000 2.575 586 S HA 0.341 4.811 4.470 0.000 0.000 0.215 586 S C 0.466 175.075 174.600 0.014 0.000 0.966 586 S CA -0.601 57.601 58.200 0.004 0.000 0.911 586 S CB -0.483 62.727 63.200 0.017 0.000 0.780 586 S HN 0.376 nan 8.310 nan 0.000 0.514 587 I N 3.535 124.102 120.570 -0.005 0.000 2.396 587 I HA 0.372 4.542 4.170 0.000 0.000 0.289 587 I C -2.634 173.491 176.117 0.013 0.000 1.056 587 I CA -2.646 58.656 61.300 0.004 0.000 1.365 587 I CB 0.087 38.077 38.000 -0.016 0.000 1.407 587 I HN -0.015 nan 8.210 nan 0.000 0.509 588 P HA 0.148 nan 4.420 nan 0.000 0.276 588 P C 0.532 177.835 177.300 0.005 0.000 1.243 588 P CA -0.222 62.888 63.100 0.017 0.000 0.768 588 P CB 0.832 32.545 31.700 0.023 0.000 0.856 589 D N 3.142 123.541 120.400 -0.003 0.000 2.133 589 D HA -0.220 4.421 4.640 0.000 0.000 0.192 589 D C 1.367 177.656 176.300 -0.018 0.000 1.001 589 D CA 1.654 55.648 54.000 -0.009 0.000 0.844 589 D CB 0.060 40.854 40.800 -0.009 0.000 0.944 589 D HN 0.496 nan 8.370 nan 0.000 0.447 590 K N 0.450 120.836 120.400 -0.024 0.000 2.152 590 K HA -0.177 4.143 4.320 0.000 0.000 0.206 590 K C 2.115 178.679 176.600 -0.061 0.000 1.048 590 K CA 0.963 57.226 56.287 -0.040 0.000 0.933 590 K CB -0.090 32.385 32.500 -0.043 0.000 0.721 590 K HN 0.244 nan 8.250 nan 0.000 0.447 591 E N 1.320 121.494 120.200 -0.043 0.000 2.107 591 E HA -0.243 4.107 4.350 0.000 0.000 0.191 591 E C 2.148 178.709 176.600 -0.066 0.000 0.982 591 E CA 0.966 57.334 56.400 -0.054 0.000 0.809 591 E CB 0.106 29.821 29.700 0.025 0.000 0.756 591 E HN 0.176 nan 8.360 nan 0.000 0.459 592 Q N 0.391 120.178 119.800 -0.021 0.000 2.170 592 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 592 Q C 1.902 177.878 176.000 -0.040 0.000 0.976 592 Q CA 1.796 57.596 55.803 -0.005 0.000 0.858 592 Q CB -0.351 28.392 28.738 0.008 0.000 0.907 592 Q HN 0.370 nan 8.270 nan 0.000 0.433 593 A N 0.820 123.606 122.820 -0.057 0.000 1.972 593 A HA -0.116 4.204 4.320 0.000 0.000 0.219 593 A C 1.839 179.364 177.584 -0.099 0.000 1.169 593 A CA 1.497 53.499 52.037 -0.059 0.000 0.635 593 A CB -0.851 18.119 19.000 -0.049 0.000 0.810 593 A HN 0.671 nan 8.150 nan 0.000 0.446 594 I N -4.369 116.076 120.570 -0.208 0.000 3.861 594 I HA 0.267 4.437 4.170 0.000 0.000 0.329 594 I C 0.439 176.298 176.117 -0.431 0.000 1.321 594 I CA 0.347 61.423 61.300 -0.374 0.000 1.126 594 I CB 0.514 38.007 38.000 -0.845 0.000 1.018 594 I HN -0.007 nan 8.210 nan 0.000 0.407 595 S N 1.690 117.225 115.700 -0.274 0.000 2.574 595 S HA 0.523 4.993 4.470 0.000 0.000 0.242 595 S C 0.921 175.555 174.600 0.057 0.000 0.982 595 S CA -0.327 57.706 58.200 -0.279 0.000 0.977 595 S CB 0.108 63.251 63.200 -0.094 0.000 0.814 595 S HN 0.570 nan 8.310 nan 0.000 0.464 596 A N 1.531 124.386 122.820 0.057 0.000 2.371 596 A HA 0.648 4.968 4.320 0.000 0.000 0.257 596 A C 0.061 177.732 177.584 0.146 0.000 1.089 596 A CA -0.294 51.797 52.037 0.090 0.000 0.794 596 A CB 0.252 19.278 19.000 0.043 0.000 1.029 596 A HN 0.488 nan 8.150 nan 0.000 0.488 597 L N 1.727 122.986 121.223 0.062 0.000 2.387 597 L HA 0.440 4.780 4.340 0.000 0.000 0.266 597 L C -1.937 174.841 176.870 -0.153 0.000 1.059 597 L CA -1.915 52.905 54.840 -0.033 0.000 0.801 597 L CB 0.680 42.668 42.059 -0.120 0.000 1.223 597 L HN 0.496 nan 8.230 nan 0.000 0.456 598 P HA 0.174 nan 4.420 nan 0.000 0.276 598 P C -1.447 175.542 177.300 -0.517 0.000 1.261 598 P CA -0.436 62.498 63.100 -0.277 0.000 0.800 598 P CB 0.495 32.071 31.700 -0.207 0.000 1.066 599 D N -0.084 120.115 120.400 -0.335 0.000 2.317 599 D HA 0.225 4.865 4.640 0.000 0.000 0.234 599 D C -0.769 175.411 176.300 -0.200 0.000 1.112 599 D CA -0.155 53.658 54.000 -0.311 0.000 0.840 599 D CB 0.029 40.742 40.800 -0.144 0.000 1.078 599 D HN 0.115 nan 8.370 nan 0.000 0.486 600 Y N 1.225 121.503 120.300 -0.035 0.000 2.301 600 Y HA 0.506 5.056 4.550 0.000 0.000 0.325 600 Y C 0.841 176.722 175.900 -0.031 0.000 1.203 600 Y CA -1.689 56.392 58.100 -0.032 0.000 1.255 600 Y CB 0.574 39.051 38.460 0.028 0.000 1.232 600 Y HN 0.306 nan 8.280 nan 0.000 0.501 601 A N 0.985 123.862 122.820 0.096 0.000 2.388 601 A HA 0.433 4.753 4.320 0.000 0.000 0.257 601 A C 0.578 178.244 177.584 0.136 0.000 1.095 601 A CA 0.008 52.077 52.037 0.053 0.000 0.791 601 A CB -0.003 18.977 19.000 -0.034 0.000 1.029 601 A HN 0.845 nan 8.150 nan 0.000 0.489 602 S N 0.392 116.172 115.700 0.133 0.000 2.523 602 S HA 0.218 4.688 4.470 0.000 0.000 0.217 602 S C 0.382 175.068 174.600 0.143 0.000 0.996 602 S CA -0.115 58.172 58.200 0.144 0.000 0.921 602 S CB 0.117 63.375 63.200 0.097 0.000 0.829 602 S HN 0.682 nan 8.310 nan 0.000 0.495 603 Q N 2.110 121.999 119.800 0.149 0.000 2.312 603 Q HA 0.559 4.899 4.340 0.000 0.000 0.263 603 Q C -2.966 173.143 176.000 0.181 0.000 0.995 603 Q CA -2.181 53.696 55.803 0.123 0.000 0.853 603 Q CB 1.082 29.869 28.738 0.082 0.000 1.300 603 Q HN 0.008 nan 8.270 nan 0.000 0.448 604 P HA -0.030 nan 4.420 nan 0.000 0.266 604 P C -0.128 177.272 177.300 0.167 0.000 1.180 604 P CA 0.461 63.610 63.100 0.081 0.000 0.765 604 P CB 0.485 32.181 31.700 -0.007 0.000 0.806 605 G N 0.000 108.934 108.800 0.224 0.000 5.446 605 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 605 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 605 G CA 0.000 45.227 45.100 0.213 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925