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 3b78_1_D DATA FIRST_RESID 399 DATA SEQUENCE AFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGHLETILGW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 399 A C 0.000 177.272 177.584 -0.520 0.000 1.274 399 A CA 0.000 51.855 52.037 -0.302 0.000 0.836 399 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 400 F N 1.419 121.324 119.950 -0.074 0.000 2.735 400 F HA 0.284 4.811 4.527 0.000 0.000 0.308 400 F C 1.196 176.979 175.800 -0.029 0.000 1.112 400 F CA 0.154 58.089 58.000 -0.108 0.000 1.235 400 F CB 0.700 39.568 39.000 -0.220 0.000 1.027 400 F HN 0.489 nan 8.300 nan 0.000 0.528 401 L N -0.402 120.910 121.223 0.148 0.000 2.529 401 L HA 0.395 4.735 4.340 0.000 0.000 0.223 401 L C 1.402 178.442 176.870 0.284 0.000 1.113 401 L CA 0.529 55.529 54.840 0.267 0.000 0.861 401 L CB -0.573 41.601 42.059 0.191 0.000 1.012 401 L HN 0.332 nan 8.230 nan 0.000 0.461 402 G N 0.475 109.347 108.800 0.121 0.000 2.615 402 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 402 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 402 G C -1.053 173.872 174.900 0.043 0.000 1.339 402 G CA -0.644 44.488 45.100 0.053 0.000 0.884 402 G HN 0.136 nan 8.290 nan 0.000 0.559 403 D N 1.220 121.625 120.400 0.008 0.000 2.175 403 D HA 0.677 5.317 4.640 0.000 0.000 0.248 403 D C 0.862 177.169 176.300 0.012 0.000 1.047 403 D CA 1.357 55.361 54.000 0.007 0.000 0.883 403 D CB 1.155 41.949 40.800 -0.011 0.000 1.180 403 D HN 1.671 nan 8.370 nan 0.000 0.438 404 G N -0.052 108.763 108.800 0.026 0.000 2.332 404 G HA2 0.410 4.370 3.960 0.000 0.000 0.265 404 G HA3 0.410 4.370 3.960 0.000 0.000 0.265 404 G C -0.202 174.725 174.900 0.045 0.000 1.329 404 G CA -0.346 44.772 45.100 0.030 0.000 0.949 404 G HN 0.620 nan 8.290 nan 0.000 0.476 405 G N -1.024 107.806 108.800 0.051 0.000 2.588 405 G HA2 0.494 4.454 3.960 0.000 0.000 0.281 405 G HA3 0.494 4.454 3.960 0.000 0.000 0.281 405 G C -0.658 174.283 174.900 0.069 0.000 1.236 405 G CA -0.112 45.016 45.100 0.048 0.000 0.969 405 G HN 0.517 nan 8.290 nan 0.000 0.504 406 D N -0.245 120.183 120.400 0.047 0.000 2.450 406 D HA 0.164 4.804 4.640 0.000 0.000 0.247 406 D C 0.407 176.741 176.300 0.056 0.000 1.162 406 D CA 0.260 54.287 54.000 0.045 0.000 0.879 406 D CB 1.470 42.265 40.800 -0.009 0.000 1.163 406 D HN -0.056 nan 8.370 nan 0.000 0.472 407 V N 2.555 122.539 119.914 0.117 0.000 2.546 407 V HA 0.402 4.522 4.120 0.000 0.000 0.284 407 V C 0.600 176.679 176.094 -0.024 0.000 1.050 407 V CA -0.123 62.217 62.300 0.066 0.000 0.981 407 V CB 1.258 33.122 31.823 0.070 0.000 0.990 407 V HN 0.734 nan 8.190 nan 0.000 0.474 408 S N 4.014 119.587 115.700 -0.212 0.000 2.596 408 S HA 0.786 5.256 4.470 0.000 0.000 0.270 408 S C -1.295 173.062 174.600 -0.406 0.000 1.155 408 S CA -0.787 57.269 58.200 -0.239 0.000 0.827 408 S CB 1.591 64.742 63.200 -0.082 0.000 1.130 408 S HN 0.235 nan 8.310 nan 0.000 0.467 409 F N 1.319 121.319 119.950 0.084 0.000 2.443 409 F HA 0.818 5.345 4.527 0.000 0.000 0.335 409 F C 0.723 176.558 175.800 0.058 0.000 1.104 409 F CA -0.235 57.803 58.000 0.064 0.000 1.013 409 F CB 2.128 41.161 39.000 0.055 0.000 1.136 409 F HN 0.798 nan 8.300 nan 0.000 0.470 410 S N 0.011 115.847 115.700 0.227 0.000 2.579 410 S HA 0.338 4.808 4.470 0.000 0.000 0.272 410 S C 0.668 175.346 174.600 0.132 0.000 1.141 410 S CA -0.075 58.213 58.200 0.147 0.000 0.843 410 S CB 1.264 64.523 63.200 0.098 0.000 1.122 410 S HN 0.781 nan 8.310 nan 0.000 0.468 411 T N 1.283 115.897 114.554 0.100 0.000 2.881 411 T HA -0.045 4.305 4.350 0.000 0.000 0.270 411 T C 1.456 176.202 174.700 0.077 0.000 1.068 411 T CA 0.892 63.041 62.100 0.082 0.000 1.131 411 T CB -0.397 68.509 68.868 0.063 0.000 0.871 411 T HN 0.659 nan 8.240 nan 0.000 0.479 412 R N 1.346 121.892 120.500 0.075 0.000 2.280 412 R HA 0.389 4.729 4.340 0.000 0.000 0.207 412 R C 1.277 177.627 176.300 0.083 0.000 1.043 412 R CA 0.429 56.571 56.100 0.069 0.000 1.006 412 R CB -0.208 30.127 30.300 0.059 0.000 0.885 412 R HN 0.637 nan 8.270 nan 0.000 0.467 413 G N -0.609 108.253 108.800 0.103 0.000 2.357 413 G HA2 -0.158 3.802 3.960 0.000 0.000 0.643 413 G HA3 -0.158 3.802 3.960 0.000 0.000 0.643 413 G C -0.835 174.144 174.900 0.132 0.000 1.358 413 G CA -1.111 44.064 45.100 0.125 0.000 0.986 413 G HN -0.031 nan 8.290 nan 0.000 0.620 414 T N 2.717 117.364 114.554 0.155 0.000 2.799 414 T HA 0.385 4.735 4.350 0.000 0.000 0.296 414 T C 0.444 175.192 174.700 0.080 0.000 0.947 414 T CA 0.020 62.173 62.100 0.087 0.000 1.141 414 T CB 0.861 69.782 68.868 0.089 0.000 0.891 414 T HN 0.504 nan 8.240 nan 0.000 0.533 415 Q N 2.922 122.728 119.800 0.009 0.000 2.293 415 Q HA 0.168 4.508 4.340 0.000 0.000 0.251 415 Q C 0.545 176.595 176.000 0.084 0.000 0.930 415 Q CA -0.270 55.559 55.803 0.043 0.000 0.893 415 Q CB 0.473 29.219 28.738 0.014 0.000 1.215 415 Q HN 0.614 nan 8.270 nan 0.000 0.425 416 N N 1.354 120.118 118.700 0.107 0.000 2.740 416 N HA -0.197 4.543 4.740 0.000 0.000 0.248 416 N C -1.380 174.281 175.510 0.252 0.000 1.062 416 N CA 0.759 53.886 53.050 0.129 0.000 0.704 416 N CB -0.743 37.806 38.487 0.102 0.000 0.968 416 N HN 0.707 nan 8.380 nan 0.000 0.547 417 W N 1.681 122.978 121.300 -0.006 0.000 2.330 417 W HA 0.198 4.858 4.660 0.000 0.000 0.286 417 W C 0.024 176.556 176.519 0.021 0.000 1.019 417 W CA -0.240 57.108 57.345 0.006 0.000 1.485 417 W CB 0.470 29.931 29.460 0.002 0.000 1.457 417 W HN 0.082 nan 8.180 nan 0.000 0.359 418 T N -1.267 113.141 114.554 -0.244 0.000 2.788 418 T HA 0.177 4.527 4.350 0.000 0.000 0.280 418 T C 1.051 175.521 174.700 -0.383 0.000 0.984 418 T CA -0.453 61.516 62.100 -0.219 0.000 0.972 418 T CB 1.804 70.582 68.868 -0.151 0.000 1.039 418 T HN 0.055 nan 8.240 nan 0.000 0.530 419 V N 1.133 120.920 119.914 -0.210 0.000 2.427 419 V HA -0.085 4.035 4.120 0.000 0.000 0.248 419 V C 2.726 178.686 176.094 -0.225 0.000 1.051 419 V CA 1.844 64.031 62.300 -0.189 0.000 1.048 419 V CB -1.138 30.632 31.823 -0.088 0.000 0.666 419 V HN 0.834 nan 8.190 nan 0.000 0.456 420 E N 0.211 120.295 120.200 -0.193 0.000 2.077 420 E HA -0.220 4.130 4.350 0.000 0.000 0.193 420 E C 2.326 178.789 176.600 -0.228 0.000 0.989 420 E CA 1.293 57.594 56.400 -0.165 0.000 0.800 420 E CB -0.376 29.253 29.700 -0.119 0.000 0.746 420 E HN 0.483 nan 8.360 nan 0.000 0.452 421 R N 0.226 120.514 120.500 -0.354 0.000 2.115 421 R HA -0.091 4.250 4.340 0.000 0.000 0.230 421 R C 2.152 178.082 176.300 -0.617 0.000 1.111 421 R CA 0.770 56.594 56.100 -0.459 0.000 0.976 421 R CB -0.208 29.760 30.300 -0.553 0.000 0.870 421 R HN 0.224 nan 8.270 nan 0.000 0.445 422 L N 0.984 121.751 121.223 -0.759 0.000 2.046 422 L HA -0.105 4.235 4.340 0.000 0.000 0.208 422 L C 1.862 178.663 176.870 -0.114 0.000 1.077 422 L CA 1.641 56.210 54.840 -0.451 0.000 0.747 422 L CB -0.344 41.568 42.059 -0.244 0.000 0.896 422 L HN 0.215 nan 8.230 nan 0.000 0.432 423 L N -0.701 120.447 121.223 -0.124 0.000 2.083 423 L HA -0.227 4.113 4.340 0.000 0.000 0.209 423 L C 2.684 179.561 176.870 0.013 0.000 1.083 423 L CA 1.721 56.543 54.840 -0.031 0.000 0.752 423 L CB -0.707 41.319 42.059 -0.055 0.000 0.899 423 L HN 0.526 nan 8.230 nan 0.000 0.433 424 Q N 0.282 120.052 119.800 -0.049 0.000 2.046 424 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 424 Q C 2.316 178.317 176.000 0.002 0.000 0.975 424 Q CA 1.699 57.485 55.803 -0.029 0.000 0.836 424 Q CB -0.025 28.677 28.738 -0.062 0.000 0.896 424 Q HN 0.490 nan 8.270 nan 0.000 0.428 425 A N -0.025 122.801 122.820 0.009 0.000 1.933 425 A HA -0.237 4.083 4.320 0.000 0.000 0.218 425 A C 1.781 179.387 177.584 0.037 0.000 1.175 425 A CA 1.824 53.903 52.037 0.070 0.000 0.628 425 A CB -0.908 18.222 19.000 0.216 0.000 0.814 425 A HN 0.686 nan 8.150 nan 0.000 0.444 426 H N -0.588 118.473 119.070 -0.016 0.000 2.326 426 H HA -0.047 4.509 4.556 0.000 0.000 0.301 426 H C 2.256 177.580 175.328 -0.007 0.000 1.081 426 H CA 1.922 57.957 56.048 -0.023 0.000 1.334 426 H CB -0.174 29.626 29.762 0.063 0.000 1.385 426 H HN 0.389 nan 8.280 nan 0.000 0.504 427 R N 0.195 120.705 120.500 0.017 0.000 2.091 427 R HA -0.162 4.178 4.340 0.000 0.000 0.238 427 R C 2.271 178.535 176.300 -0.059 0.000 1.136 427 R CA 2.075 58.158 56.100 -0.027 0.000 0.959 427 R CB -0.079 30.246 30.300 0.041 0.000 0.856 427 R HN 0.558 nan 8.270 nan 0.000 0.437 428 Q N -0.063 119.718 119.800 -0.032 0.000 2.291 428 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 428 Q C 2.077 178.086 176.000 0.015 0.000 0.970 428 Q CA 0.850 56.650 55.803 -0.006 0.000 0.876 428 Q CB 0.118 28.856 28.738 -0.000 0.000 0.935 428 Q HN 0.392 nan 8.270 nan 0.000 0.455 429 L N 0.153 121.332 121.223 -0.073 0.000 2.095 429 L HA -0.131 4.209 4.340 0.000 0.000 0.204 429 L C 2.071 178.955 176.870 0.023 0.000 1.080 429 L CA 0.985 55.767 54.840 -0.097 0.000 0.759 429 L CB -0.063 41.704 42.059 -0.486 0.000 0.914 429 L HN 0.193 nan 8.230 nan 0.000 0.439 430 E N 0.084 120.230 120.200 -0.090 0.000 2.077 430 E HA -0.250 4.100 4.350 0.000 0.000 0.193 430 E C 1.872 178.487 176.600 0.025 0.000 0.989 430 E CA 1.206 57.588 56.400 -0.030 0.000 0.800 430 E CB -0.032 29.607 29.700 -0.100 0.000 0.746 430 E HN 0.505 nan 8.360 nan 0.000 0.452 431 E N 0.231 120.443 120.200 0.021 0.000 2.401 431 E HA -0.122 4.228 4.350 0.000 0.000 0.199 431 E C 1.412 178.054 176.600 0.070 0.000 1.023 431 E CA 0.443 56.864 56.400 0.035 0.000 0.859 431 E CB 0.083 29.798 29.700 0.024 0.000 0.780 431 E HN 0.079 nan 8.360 nan 0.000 0.523 432 R N -0.615 119.965 120.500 0.134 0.000 2.509 432 R HA 0.118 4.458 4.340 0.000 0.000 0.300 432 R C 0.514 176.900 176.300 0.142 0.000 0.985 432 R CA 0.422 56.642 56.100 0.199 0.000 1.092 432 R CB 1.076 31.598 30.300 0.370 0.000 1.237 432 R HN 0.189 nan 8.270 nan 0.000 0.546 433 G N 0.888 109.729 108.800 0.068 0.000 2.137 433 G HA2 -0.302 3.658 3.960 0.000 0.000 0.237 433 G HA3 -0.302 3.658 3.960 0.000 0.000 0.237 433 G C -0.367 174.444 174.900 -0.147 0.000 1.002 433 G CA -0.020 45.050 45.100 -0.051 0.000 0.702 433 G HN 0.269 nan 8.290 nan 0.000 0.515 434 Y N -1.516 118.784 120.300 0.000 0.000 2.453 434 Y HA 0.684 5.234 4.550 0.000 0.000 0.326 434 Y C 0.528 176.481 175.900 0.087 0.000 1.186 434 Y CA -0.606 57.508 58.100 0.022 0.000 1.200 434 Y CB 2.197 40.635 38.460 -0.036 0.000 1.247 434 Y HN 0.304 nan 8.280 nan 0.000 0.482 435 V N 3.782 123.876 119.914 0.300 0.000 2.760 435 V HA 0.425 4.545 4.120 0.000 0.000 0.309 435 V C -1.418 174.796 176.094 0.200 0.000 1.077 435 V CA -1.098 61.334 62.300 0.221 0.000 0.910 435 V CB 1.461 33.300 31.823 0.028 0.000 1.008 435 V HN 0.589 nan 8.190 nan 0.000 0.424 436 F N 6.444 126.358 119.950 -0.060 0.000 2.495 436 F HA 0.467 4.994 4.527 0.000 0.000 0.365 436 F C 0.808 176.444 175.800 -0.273 0.000 1.090 436 F CA 0.702 58.411 58.000 -0.485 0.000 1.235 436 F CB 1.585 40.335 39.000 -0.418 0.000 1.119 436 F HN 0.398 nan 8.300 nan 0.000 0.562 437 V N 2.666 121.982 119.914 -0.998 0.000 3.432 437 V HA 0.752 4.873 4.120 0.000 0.000 0.298 437 V C 0.545 176.180 176.094 -0.766 0.000 1.464 437 V CA 0.390 62.296 62.300 -0.655 0.000 1.046 437 V CB -0.290 31.377 31.823 -0.261 0.000 0.887 437 V HN 1.266 nan 8.190 nan 0.000 0.441 438 G N -0.621 107.303 108.800 -1.459 0.000 2.362 438 G HA2 0.307 4.267 3.960 0.000 0.000 0.288 438 G HA3 0.307 4.267 3.960 0.000 0.000 0.288 438 G C -1.918 172.709 174.900 -0.455 0.000 1.305 438 G CA -0.663 43.962 45.100 -0.791 0.000 0.910 438 G HN 0.129 nan 8.290 nan 0.000 0.518 439 Y N -0.329 119.990 120.300 0.032 0.000 2.487 439 Y HA 0.723 5.273 4.550 0.000 0.000 0.337 439 Y C 0.246 176.227 175.900 0.135 0.000 1.076 439 Y CA -0.373 57.821 58.100 0.156 0.000 1.115 439 Y CB 2.351 40.916 38.460 0.175 0.000 1.235 439 Y HN 0.793 nan 8.280 nan 0.000 0.468 440 H N 0.492 119.693 119.070 0.219 0.000 2.823 440 H HA 0.548 5.104 4.556 0.000 0.000 0.332 440 H C -0.452 174.930 175.328 0.090 0.000 0.980 440 H CA -0.697 55.397 56.048 0.077 0.000 1.286 440 H CB 0.978 30.781 29.762 0.067 0.000 1.541 440 H HN 0.841 nan 8.280 nan 0.000 0.521 441 G N 3.226 111.853 108.800 -0.288 0.000 2.338 441 G HA2 0.478 4.438 3.960 0.000 0.000 0.298 441 G HA3 0.478 4.438 3.960 0.000 0.000 0.298 441 G C -0.636 174.084 174.900 -0.300 0.000 1.140 441 G CA -0.077 44.917 45.100 -0.178 0.000 0.860 441 G HN 0.666 nan 8.290 nan 0.000 0.470 442 T N 0.412 114.875 114.554 -0.153 0.000 2.665 442 T HA 0.602 4.952 4.350 0.000 0.000 0.303 442 T C -0.833 173.848 174.700 -0.032 0.000 1.334 442 T CA -0.686 61.367 62.100 -0.079 0.000 1.011 442 T CB 0.607 69.410 68.868 -0.108 0.000 1.573 442 T HN 0.632 nan 8.240 nan 0.000 0.492 443 F N 1.228 121.154 119.950 -0.040 0.000 2.378 443 F HA 0.575 5.102 4.527 0.000 0.000 0.319 443 F C 1.570 177.330 175.800 -0.067 0.000 1.155 443 F CA -1.132 56.842 58.000 -0.044 0.000 1.157 443 F CB -0.361 38.630 39.000 -0.015 0.000 1.252 443 F HN 0.485 nan 8.300 nan 0.000 0.550 444 L N -0.239 121.030 121.223 0.077 0.000 1.971 444 L HA -0.215 4.125 4.340 0.000 0.000 0.215 444 L C 2.338 179.151 176.870 -0.094 0.000 1.072 444 L CA 1.972 56.803 54.840 -0.016 0.000 0.758 444 L CB -0.750 41.383 42.059 0.125 0.000 0.889 444 L HN 0.675 nan 8.230 nan 0.000 0.433 445 E N 0.239 120.460 120.200 0.034 0.000 2.160 445 E HA -0.189 4.161 4.350 0.000 0.000 0.195 445 E C 2.192 178.672 176.600 -0.200 0.000 0.991 445 E CA 1.318 57.730 56.400 0.020 0.000 0.810 445 E CB -0.363 29.457 29.700 0.200 0.000 0.742 445 E HN 0.490 nan 8.360 nan 0.000 0.466 446 A N 0.995 123.404 122.820 -0.684 0.000 1.898 446 A HA -0.059 4.261 4.320 0.000 0.000 0.216 446 A C 2.381 179.739 177.584 -0.377 0.000 1.181 446 A CA 1.756 53.390 52.037 -0.672 0.000 0.620 446 A CB -0.875 17.383 19.000 -1.238 0.000 0.819 446 A HN 0.294 nan 8.150 nan 0.000 0.442 447 A N -0.613 121.916 122.820 -0.486 0.000 1.883 447 A HA -0.247 4.073 4.320 0.000 0.000 0.217 447 A C 2.169 179.549 177.584 -0.340 0.000 1.186 447 A CA 2.304 53.967 52.037 -0.622 0.000 0.624 447 A CB -0.632 17.546 19.000 -1.370 0.000 0.822 447 A HN 0.578 nan 8.150 nan 0.000 0.444 448 Q N 0.364 120.115 119.800 -0.081 0.000 2.061 448 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 448 Q C 2.242 178.409 176.000 0.279 0.000 0.984 448 Q CA 2.671 58.694 55.803 0.367 0.000 0.846 448 Q CB -0.662 28.252 28.738 0.292 0.000 0.902 448 Q HN 0.581 nan 8.270 nan 0.000 0.421 449 S N -0.993 114.759 115.700 0.088 0.000 2.356 449 S HA -0.086 4.384 4.470 0.000 0.000 0.223 449 S C 1.913 176.538 174.600 0.042 0.000 1.032 449 S CA 1.303 59.543 58.200 0.066 0.000 1.005 449 S CB -0.361 62.843 63.200 0.008 0.000 0.867 449 S HN 0.504 nan 8.310 nan 0.000 0.449 450 I N 0.917 121.475 120.570 -0.020 0.000 2.252 450 I HA -0.086 4.084 4.170 0.000 0.000 0.245 450 I C 2.240 178.313 176.117 -0.073 0.000 1.102 450 I CA 0.948 62.210 61.300 -0.064 0.000 1.385 450 I CB -0.258 37.694 38.000 -0.080 0.000 1.064 450 I HN 0.212 nan 8.210 nan 0.000 0.414 451 V N -0.184 119.685 119.914 -0.076 0.000 2.591 451 V HA -0.174 3.946 4.120 0.000 0.000 0.249 451 V C 1.712 177.573 176.094 -0.389 0.000 1.053 451 V CA 1.723 63.875 62.300 -0.246 0.000 1.068 451 V CB -0.421 31.223 31.823 -0.299 0.000 0.689 451 V HN 0.298 nan 8.190 nan 0.000 0.462 452 F N -0.324 119.660 119.950 0.055 0.000 2.717 452 F HA 0.365 4.892 4.527 0.000 0.000 0.297 452 F C 2.052 177.868 175.800 0.027 0.000 1.113 452 F CA 0.707 58.733 58.000 0.044 0.000 1.319 452 F CB 0.282 39.312 39.000 0.050 0.000 1.097 452 F HN 0.158 nan 8.300 nan 0.000 0.595 453 G N -0.591 108.298 108.800 0.149 0.000 2.781 453 G HA2 0.447 4.407 3.960 0.000 0.000 0.208 453 G HA3 0.447 4.407 3.960 0.000 0.000 0.208 453 G C 0.593 175.508 174.900 0.025 0.000 1.099 453 G CA 0.315 45.465 45.100 0.082 0.000 0.776 453 G HN 0.512 nan 8.290 nan 0.000 0.532 454 G N -0.842 107.951 108.800 -0.011 0.000 2.663 454 G HA2 0.043 4.003 3.960 0.000 0.000 0.686 454 G HA3 0.043 4.003 3.960 0.000 0.000 0.686 454 G C -0.411 174.429 174.900 -0.100 0.000 1.246 454 G CA -0.536 44.529 45.100 -0.059 0.000 0.795 454 G HN 0.791 nan 8.290 nan 0.000 0.627 455 V N 2.268 122.074 119.914 -0.180 0.000 2.485 455 V HA 0.364 4.484 4.120 0.000 0.000 0.287 455 V C 1.151 177.172 176.094 -0.121 0.000 1.022 455 V CA 0.560 62.703 62.300 -0.262 0.000 1.067 455 V CB 0.596 32.087 31.823 -0.552 0.000 0.967 455 V HN 0.715 nan 8.190 nan 0.000 0.479 456 R N 3.183 123.627 120.500 -0.092 0.000 2.621 456 R HA 0.681 5.021 4.340 0.000 0.000 0.292 456 R C -0.185 175.921 176.300 -0.324 0.000 0.969 456 R CA -0.646 55.376 56.100 -0.130 0.000 0.887 456 R CB 2.053 32.288 30.300 -0.108 0.000 1.180 456 R HN 0.804 nan 8.270 nan 0.000 0.450 457 A N 3.465 125.935 122.820 -0.585 0.000 2.498 457 A HA 0.238 4.558 4.320 0.000 0.000 0.239 457 A C 0.159 177.237 177.584 -0.843 0.000 1.068 457 A CA 0.204 51.396 52.037 -1.409 0.000 0.766 457 A CB 0.252 18.512 19.000 -1.233 0.000 1.003 457 A HN 0.902 nan 8.150 nan 0.000 0.497 458 R N 0.536 120.534 120.500 -0.837 0.000 2.810 458 R HA 0.643 4.983 4.340 0.000 0.000 0.266 458 R C -0.902 175.313 176.300 -0.143 0.000 1.061 458 R CA -0.696 55.221 56.100 -0.306 0.000 0.943 458 R CB 0.631 30.865 30.300 -0.110 0.000 1.237 458 R HN 0.483 nan 8.270 nan 0.000 0.459 459 S N 0.673 116.356 115.700 -0.029 0.000 2.592 459 S HA 0.243 4.713 4.470 0.000 0.000 0.271 459 S C -0.656 174.013 174.600 0.115 0.000 1.326 459 S CA -0.645 57.582 58.200 0.044 0.000 1.024 459 S CB 0.706 63.924 63.200 0.029 0.000 0.921 459 S HN 0.507 nan 8.310 nan 0.000 0.527 460 Q N 0.226 120.112 119.800 0.143 0.000 2.327 460 Q HA 0.282 4.622 4.340 0.000 0.000 0.265 460 Q C -2.116 173.954 176.000 0.116 0.000 0.993 460 Q CA -0.965 54.928 55.803 0.149 0.000 0.885 460 Q CB 0.950 29.823 28.738 0.225 0.000 1.379 460 Q HN 0.604 nan 8.270 nan 0.000 0.408 461 D N 4.279 124.725 120.400 0.076 0.000 2.398 461 D HA 0.359 4.999 4.640 0.000 0.000 0.250 461 D C -0.285 176.049 176.300 0.056 0.000 1.287 461 D CA 0.035 54.070 54.000 0.059 0.000 0.992 461 D CB -0.053 40.769 40.800 0.037 0.000 1.071 461 D HN 0.464 nan 8.370 nan 0.000 0.514 462 L N -1.591 119.685 121.223 0.088 0.000 3.079 462 L HA 0.447 4.787 4.340 0.000 0.000 0.278 462 L C -0.677 176.284 176.870 0.152 0.000 1.026 462 L CA -1.187 53.716 54.840 0.105 0.000 0.963 462 L CB 0.194 42.318 42.059 0.108 0.000 1.526 462 L HN -0.098 nan 8.230 nan 0.000 0.397 463 D N 0.827 121.347 120.400 0.201 0.000 2.434 463 D HA 0.321 4.961 4.640 0.000 0.000 0.252 463 D C 1.298 177.732 176.300 0.223 0.000 1.185 463 D CA 0.966 55.101 54.000 0.224 0.000 0.886 463 D CB 1.919 42.911 40.800 0.320 0.000 1.148 463 D HN 0.883 nan 8.370 nan 0.000 0.483 464 A N 4.555 127.458 122.820 0.139 0.000 2.042 464 A HA -0.228 4.092 4.320 0.000 0.000 0.222 464 A C 2.208 179.841 177.584 0.080 0.000 1.167 464 A CA 1.649 53.756 52.037 0.117 0.000 0.649 464 A CB -0.775 18.270 19.000 0.076 0.000 0.809 464 A HN 0.822 nan 8.150 nan 0.000 0.457 465 I N -5.792 114.774 120.570 -0.006 0.000 3.001 465 I HA -0.053 4.118 4.170 0.000 0.000 0.268 465 I C 1.490 177.406 176.117 -0.335 0.000 1.267 465 I CA 0.742 61.915 61.300 -0.211 0.000 1.472 465 I CB -0.285 37.493 38.000 -0.370 0.000 1.089 465 I HN 0.396 nan 8.210 nan 0.000 0.468 466 W N 2.923 124.257 121.300 0.058 0.000 3.123 466 W HA 0.291 4.951 4.660 0.000 0.000 0.383 466 W C 0.844 177.417 176.519 0.090 0.000 1.102 466 W CA -0.879 56.501 57.345 0.058 0.000 1.865 466 W CB 0.234 29.752 29.460 0.097 0.000 1.111 466 W HN 0.014 nan 8.180 nan 0.000 0.621 467 R N 0.927 121.584 120.500 0.262 0.000 2.643 467 R HA 0.680 5.020 4.340 0.000 0.000 0.270 467 R C 0.437 176.720 176.300 -0.029 0.000 1.061 467 R CA 0.657 56.933 56.100 0.293 0.000 1.107 467 R CB 0.588 31.139 30.300 0.419 0.000 0.999 467 R HN 0.019 nan 8.270 nan 0.000 0.460 468 G N 1.180 109.780 108.800 -0.333 0.000 2.343 468 G HA2 0.146 4.106 3.960 0.000 0.000 0.289 468 G HA3 0.146 4.106 3.960 0.000 0.000 0.289 468 G C -1.999 172.206 174.900 -1.158 0.000 1.295 468 G CA -0.911 43.383 45.100 -1.345 0.000 0.869 468 G HN 0.486 nan 8.290 nan 0.000 0.522 469 F N 0.993 120.174 119.950 -1.281 0.000 2.411 469 F HA 0.753 5.280 4.527 0.000 0.000 0.350 469 F C -0.597 174.953 175.800 -0.417 0.000 1.114 469 F CA -1.058 56.534 58.000 -0.680 0.000 1.135 469 F CB 0.819 39.500 39.000 -0.532 0.000 1.120 469 F HN 0.360 nan 8.300 nan 0.000 0.495 470 Y N 7.184 127.066 120.300 -0.697 0.000 2.328 470 Y HA 0.525 5.075 4.550 0.000 0.000 0.337 470 Y C 0.351 175.998 175.900 -0.423 0.000 1.008 470 Y CA -0.647 57.186 58.100 -0.446 0.000 1.129 470 Y CB 0.973 39.223 38.460 -0.351 0.000 1.185 470 Y HN 0.506 nan 8.280 nan 0.000 0.476 471 I N -0.054 120.440 120.570 -0.127 0.000 3.264 471 I HA 1.060 5.230 4.170 0.000 0.000 0.315 471 I C -1.383 174.742 176.117 0.014 0.000 1.154 471 I CA -1.461 59.821 61.300 -0.031 0.000 0.962 471 I CB 2.467 40.463 38.000 -0.006 0.000 1.265 471 I HN 0.516 nan 8.210 nan 0.000 0.463 472 A N 0.940 123.801 122.820 0.069 0.000 2.459 472 A HA 0.639 4.959 4.320 0.000 0.000 0.296 472 A C 0.417 178.092 177.584 0.152 0.000 1.039 472 A CA -0.084 52.010 52.037 0.095 0.000 0.698 472 A CB 1.256 20.308 19.000 0.086 0.000 1.261 472 A HN 1.106 nan 8.150 nan 0.000 0.405 473 G N 0.565 109.442 108.800 0.127 0.000 2.450 473 G HA2 -0.078 3.882 3.960 0.000 0.000 0.220 473 G HA3 -0.078 3.882 3.960 0.000 0.000 0.220 473 G C 0.372 175.436 174.900 0.273 0.000 1.130 473 G CA 1.274 46.469 45.100 0.157 0.000 0.760 473 G HN 0.719 nan 8.290 nan 0.000 0.557 474 D N 0.082 120.582 120.400 0.167 0.000 2.274 474 D HA 0.244 4.884 4.640 0.000 0.000 0.239 474 D C -1.104 175.173 176.300 -0.039 0.000 1.104 474 D CA -2.515 51.526 54.000 0.069 0.000 0.840 474 D CB 2.075 42.863 40.800 -0.020 0.000 1.100 474 D HN 0.004 nan 8.370 nan 0.000 0.477 475 P HA -0.145 nan 4.420 nan 0.000 0.219 475 P C 1.033 178.199 177.300 -0.224 0.000 1.146 475 P CA 0.725 63.526 63.100 -0.499 0.000 0.808 475 P CB 0.248 31.412 31.700 -0.893 0.000 0.779 476 A N 0.135 122.816 122.820 -0.232 0.000 1.908 476 A HA -0.191 4.129 4.320 0.000 0.000 0.218 476 A C 2.214 179.688 177.584 -0.182 0.000 1.181 476 A CA 1.656 53.563 52.037 -0.217 0.000 0.627 476 A CB -1.559 17.301 19.000 -0.233 0.000 0.818 476 A HN 0.196 nan 8.150 nan 0.000 0.445 477 L N -0.418 120.622 121.223 -0.306 0.000 2.005 477 L HA 0.045 4.386 4.340 0.000 0.000 0.207 477 L C 2.661 179.596 176.870 0.108 0.000 1.072 477 L CA 2.257 57.013 54.840 -0.140 0.000 0.744 477 L CB -0.945 41.028 42.059 -0.145 0.000 0.895 477 L HN 0.311 nan 8.230 nan 0.000 0.433 478 A N -1.669 121.213 122.820 0.104 0.000 1.972 478 A HA -0.273 4.047 4.320 0.000 0.000 0.219 478 A C 2.295 179.972 177.584 0.154 0.000 1.169 478 A CA 1.573 53.711 52.037 0.167 0.000 0.635 478 A CB -1.206 17.867 19.000 0.122 0.000 0.810 478 A HN 0.639 nan 8.150 nan 0.000 0.446 479 Y N 0.786 121.066 120.300 -0.034 0.000 2.151 479 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 479 Y C 2.419 178.279 175.900 -0.067 0.000 1.166 479 Y CA 1.627 59.693 58.100 -0.056 0.000 1.163 479 Y CB -0.528 37.878 38.460 -0.091 0.000 0.974 479 Y HN 0.292 nan 8.280 nan 0.000 0.511 480 G N -1.916 106.877 108.800 -0.011 0.000 2.498 480 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 480 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 480 G C 0.826 175.480 174.900 -0.411 0.000 1.119 480 G CA 0.907 45.866 45.100 -0.235 0.000 0.766 480 G HN 0.556 nan 8.290 nan 0.000 0.552 481 Y N -0.034 120.198 120.300 -0.113 0.000 2.458 481 Y HA 0.491 5.041 4.550 0.000 0.000 0.256 481 Y C 1.917 177.735 175.900 -0.136 0.000 1.159 481 Y CA -0.399 57.627 58.100 -0.122 0.000 1.261 481 Y CB 0.447 38.812 38.460 -0.158 0.000 1.119 481 Y HN 0.159 nan 8.280 nan 0.000 0.524 482 A N 1.994 124.762 122.820 -0.087 0.000 3.037 482 A HA 0.425 4.745 4.320 0.000 0.000 0.272 482 A C 0.117 177.626 177.584 -0.124 0.000 1.723 482 A CA -0.016 51.942 52.037 -0.133 0.000 1.413 482 A CB -1.181 17.674 19.000 -0.241 0.000 1.112 482 A HN 0.541 nan 8.150 nan 0.000 0.606 483 Q N -0.632 119.160 119.800 -0.014 0.000 2.829 483 Q HA 0.318 4.658 4.340 0.000 0.000 0.296 483 Q C -1.913 174.124 176.000 0.062 0.000 0.893 483 Q CA -1.104 54.699 55.803 0.000 0.000 0.772 483 Q CB 0.382 29.082 28.738 -0.063 0.000 1.489 483 Q HN 0.154 nan 8.270 nan 0.000 0.420 484 D N 1.197 121.609 120.400 0.019 0.000 2.399 484 D HA 0.053 4.694 4.640 0.000 0.000 0.241 484 D C 0.342 176.589 176.300 -0.088 0.000 1.133 484 D CA 0.130 54.091 54.000 -0.065 0.000 0.890 484 D CB 0.900 41.658 40.800 -0.069 0.000 1.201 484 D HN 0.425 nan 8.370 nan 0.000 0.432 485 Q N 0.639 120.346 119.800 -0.154 0.000 2.319 485 Q HA 0.105 4.445 4.340 0.000 0.000 0.209 485 Q C -0.298 175.639 176.000 -0.104 0.000 0.884 485 Q CA 0.399 56.138 55.803 -0.106 0.000 0.938 485 Q CB 0.961 29.641 28.738 -0.096 0.000 1.098 485 Q HN 0.441 nan 8.270 nan 0.000 0.517 486 E N 1.285 121.407 120.200 -0.130 0.000 2.272 486 E HA 0.378 4.728 4.350 0.000 0.000 0.269 486 E C -2.455 174.097 176.600 -0.079 0.000 0.877 486 E CA -2.088 54.253 56.400 -0.098 0.000 0.755 486 E CB 2.281 31.916 29.700 -0.109 0.000 1.192 486 E HN -0.077 nan 8.360 nan 0.000 0.422 487 P HA 0.049 nan 4.420 nan 0.000 0.270 487 P C -0.117 177.163 177.300 -0.034 0.000 1.223 487 P CA -0.181 62.897 63.100 -0.038 0.000 0.785 487 P CB 0.955 32.638 31.700 -0.029 0.000 0.923 488 D N 0.231 120.618 120.400 -0.022 0.000 2.228 488 D HA 0.074 4.714 4.640 0.000 0.000 0.259 488 D C 1.510 177.802 176.300 -0.013 0.000 1.249 488 D CA -0.071 53.921 54.000 -0.014 0.000 0.997 488 D CB -0.057 40.740 40.800 -0.005 0.000 1.151 488 D HN 0.354 nan 8.370 nan 0.000 0.536 489 A N -0.335 122.481 122.820 -0.007 0.000 2.123 489 A HA -0.074 4.246 4.320 0.000 0.000 0.214 489 A C 1.632 179.213 177.584 -0.004 0.000 1.152 489 A CA 0.670 52.704 52.037 -0.005 0.000 0.728 489 A CB -0.153 18.846 19.000 -0.002 0.000 0.814 489 A HN 0.347 nan 8.150 nan 0.000 0.464 490 R N -0.790 119.708 120.500 -0.003 0.000 2.317 490 R HA 0.233 4.573 4.340 0.000 0.000 0.208 490 R C 1.030 177.327 176.300 -0.004 0.000 0.914 490 R CA 0.455 56.554 56.100 -0.002 0.000 1.060 490 R CB -0.099 30.202 30.300 0.002 0.000 1.015 490 R HN 0.561 nan 8.270 nan 0.000 0.498 491 G N 2.308 111.103 108.800 -0.008 0.000 2.198 491 G HA2 -0.323 3.638 3.960 0.000 0.000 0.260 491 G HA3 -0.323 3.638 3.960 0.000 0.000 0.260 491 G C -0.127 174.766 174.900 -0.010 0.000 1.025 491 G CA 0.143 45.236 45.100 -0.010 0.000 0.769 491 G HN 0.296 nan 8.290 nan 0.000 0.507 492 R N -0.859 119.636 120.500 -0.009 0.000 2.720 492 R HA 0.689 5.029 4.340 0.000 0.000 0.272 492 R C -0.112 176.181 176.300 -0.012 0.000 0.991 492 R CA -1.052 55.044 56.100 -0.007 0.000 1.010 492 R CB 1.268 31.568 30.300 -0.001 0.000 1.141 492 R HN 0.107 nan 8.270 nan 0.000 0.494 493 I N 2.751 123.314 120.570 -0.012 0.000 2.355 493 I HA 0.312 4.482 4.170 0.000 0.000 0.288 493 I C 0.397 176.510 176.117 -0.007 0.000 0.999 493 I CA -0.626 60.664 61.300 -0.017 0.000 1.163 493 I CB 1.297 39.282 38.000 -0.025 0.000 1.316 493 I HN 0.422 nan 8.210 nan 0.000 0.454 494 R N 4.915 125.416 120.500 0.001 0.000 2.490 494 R HA 0.194 4.534 4.340 0.000 0.000 0.280 494 R C 0.354 176.662 176.300 0.013 0.000 1.077 494 R CA -0.614 55.496 56.100 0.018 0.000 1.065 494 R CB 0.666 30.990 30.300 0.039 0.000 1.003 494 R HN 0.595 nan 8.270 nan 0.000 0.470 495 N N 0.934 119.641 118.700 0.011 0.000 2.453 495 N HA 0.064 4.804 4.740 0.000 0.000 0.253 495 N C 0.107 175.621 175.510 0.007 0.000 1.252 495 N CA -0.187 52.855 53.050 -0.013 0.000 0.917 495 N CB 0.853 39.334 38.487 -0.011 0.000 1.117 495 N HN 0.607 nan 8.380 nan 0.000 0.442 496 G N -0.763 108.017 108.800 -0.033 0.000 3.019 496 G HA2 0.690 4.650 3.960 0.000 0.000 0.152 496 G HA3 0.690 4.650 3.960 0.000 0.000 0.152 496 G C -1.312 173.568 174.900 -0.034 0.000 1.320 496 G CA -0.259 44.832 45.100 -0.014 0.000 1.013 496 G HN 0.879 nan 8.290 nan 0.000 0.593 497 A N -1.186 121.589 122.820 -0.075 0.000 2.520 497 A HA 0.667 4.987 4.320 0.000 0.000 0.298 497 A C -1.086 176.482 177.584 -0.027 0.000 1.051 497 A CA -0.513 51.502 52.037 -0.035 0.000 0.690 497 A CB 1.217 20.175 19.000 -0.071 0.000 1.281 497 A HN 0.537 nan 8.150 nan 0.000 0.402 498 L N 2.048 123.316 121.223 0.075 0.000 2.305 498 L HA 0.410 4.750 4.340 0.000 0.000 0.281 498 L C -1.002 176.001 176.870 0.221 0.000 1.085 498 L CA -0.659 54.276 54.840 0.158 0.000 0.813 498 L CB 1.072 43.260 42.059 0.214 0.000 1.157 498 L HN 0.549 nan 8.230 nan 0.000 0.436 499 L N 4.308 125.686 121.223 0.259 0.000 2.334 499 L HA 0.494 4.834 4.340 0.000 0.000 0.276 499 L C 0.007 177.060 176.870 0.306 0.000 1.014 499 L CA -0.361 54.625 54.840 0.242 0.000 0.815 499 L CB 1.752 43.925 42.059 0.190 0.000 1.268 499 L HN 0.450 nan 8.230 nan 0.000 0.428 500 R N 1.406 122.056 120.500 0.250 0.000 2.312 500 R HA 0.653 4.993 4.340 0.000 0.000 0.311 500 R C -1.108 175.322 176.300 0.217 0.000 1.004 500 R CA -0.670 55.563 56.100 0.220 0.000 0.902 500 R CB 1.521 31.982 30.300 0.267 0.000 1.073 500 R HN 0.314 nan 8.270 nan 0.000 0.457 501 V N 4.548 124.485 119.914 0.037 0.000 2.398 501 V HA 0.347 4.467 4.120 0.000 0.000 0.286 501 V C -0.910 175.072 176.094 -0.185 0.000 1.026 501 V CA -0.718 61.582 62.300 0.000 0.000 0.868 501 V CB 0.945 32.780 31.823 0.021 0.000 0.982 501 V HN 0.598 nan 8.190 nan 0.000 0.443 502 Y N 3.201 123.519 120.300 0.030 0.000 2.446 502 Y HA 0.732 5.282 4.550 0.000 0.000 0.345 502 Y C 0.117 176.069 175.900 0.086 0.000 0.984 502 Y CA -0.910 57.224 58.100 0.057 0.000 1.058 502 Y CB 2.302 40.769 38.460 0.012 0.000 1.220 502 Y HN 0.548 nan 8.280 nan 0.000 0.455 503 V N 0.025 120.095 119.914 0.261 0.000 3.001 503 V HA 0.757 4.877 4.120 0.000 0.000 0.314 503 V C -3.020 173.170 176.094 0.160 0.000 1.099 503 V CA -3.502 58.934 62.300 0.226 0.000 0.989 503 V CB 2.009 33.942 31.823 0.183 0.000 1.040 503 V HN 0.462 nan 8.190 nan 0.000 0.434 504 P HA 0.291 nan 4.420 nan 0.000 0.268 504 P C 0.515 177.726 177.300 -0.148 0.000 1.204 504 P CA 0.025 62.922 63.100 -0.338 0.000 0.768 504 P CB 0.411 31.937 31.700 -0.290 0.000 0.842 505 R N 1.761 122.163 120.500 -0.163 0.000 2.159 505 R HA -0.125 4.215 4.340 0.000 0.000 0.237 505 R C 1.938 178.200 176.300 -0.063 0.000 1.131 505 R CA 1.851 57.895 56.100 -0.094 0.000 0.982 505 R CB -0.693 29.559 30.300 -0.079 0.000 0.868 505 R HN 0.595 nan 8.270 nan 0.000 0.453 506 S N 0.305 115.961 115.700 -0.073 0.000 2.469 506 S HA -0.122 4.348 4.470 0.000 0.000 0.238 506 S C 1.890 176.495 174.600 0.009 0.000 0.998 506 S CA 1.296 59.474 58.200 -0.036 0.000 0.957 506 S CB -0.102 63.070 63.200 -0.047 0.000 0.764 506 S HN 0.371 nan 8.310 nan 0.000 0.514 507 S N 1.072 116.796 115.700 0.040 0.000 2.524 507 S HA 0.270 4.740 4.470 0.000 0.000 0.216 507 S C 1.651 176.401 174.600 0.250 0.000 0.987 507 S CA -0.158 58.123 58.200 0.135 0.000 0.909 507 S CB -0.683 62.632 63.200 0.192 0.000 0.781 507 S HN 0.482 nan 8.310 nan 0.000 0.521 508 L N 1.403 122.701 121.223 0.125 0.000 2.081 508 L HA -0.032 4.308 4.340 0.000 0.000 0.212 508 L C -0.751 176.196 176.870 0.129 0.000 1.080 508 L CA 1.372 56.263 54.840 0.084 0.000 0.754 508 L CB -1.794 40.222 42.059 -0.071 0.000 0.893 508 L HN 0.281 nan 8.230 nan 0.000 0.433 509 P HA -0.137 nan 4.420 nan 0.000 0.223 509 P C 1.194 178.453 177.300 -0.068 0.000 1.144 509 P CA 1.464 64.559 63.100 -0.008 0.000 0.783 509 P CB -0.136 31.574 31.700 0.017 0.000 0.771 510 G N -2.546 106.266 108.800 0.021 0.000 3.189 510 G HA2 0.067 4.027 3.960 0.000 0.000 0.225 510 G HA3 0.067 4.027 3.960 0.000 0.000 0.225 510 G C -0.138 174.641 174.900 -0.202 0.000 1.159 510 G CA -0.122 44.965 45.100 -0.020 0.000 0.763 510 G HN 0.120 nan 8.290 nan 0.000 0.549 511 F N 0.668 120.388 119.950 -0.384 0.000 2.411 511 F HA 0.616 5.143 4.527 0.000 0.000 0.350 511 F C -0.181 175.259 175.800 -0.600 0.000 1.114 511 F CA -0.833 56.923 58.000 -0.406 0.000 1.135 511 F CB 1.044 39.859 39.000 -0.307 0.000 1.120 511 F HN -0.008 nan 8.300 nan 0.000 0.495 512 Y N 1.649 121.892 120.300 -0.094 0.000 2.605 512 Y HA 0.717 5.267 4.550 0.000 0.000 0.343 512 Y C -0.381 175.496 175.900 -0.038 0.000 1.036 512 Y CA -1.408 56.679 58.100 -0.020 0.000 1.065 512 Y CB 2.110 40.540 38.460 -0.050 0.000 1.288 512 Y HN 0.477 nan 8.280 nan 0.000 0.481 513 R N -0.352 120.286 120.500 0.230 0.000 2.771 513 R HA 0.894 5.234 4.340 0.000 0.000 0.274 513 R C -1.593 174.788 176.300 0.135 0.000 0.987 513 R CA -0.813 55.389 56.100 0.170 0.000 0.908 513 R CB 2.345 32.792 30.300 0.244 0.000 1.213 513 R HN 0.654 nan 8.270 nan 0.000 0.468 514 T N -0.661 113.952 114.554 0.099 0.000 2.853 514 T HA 0.274 4.625 4.350 0.000 0.000 0.311 514 T C -0.063 174.674 174.700 0.061 0.000 1.307 514 T CA -0.635 61.509 62.100 0.074 0.000 1.019 514 T CB 1.992 70.895 68.868 0.060 0.000 1.264 514 T HN 0.572 nan 8.240 nan 0.000 0.497 515 S N 1.294 117.023 115.700 0.048 0.000 2.528 515 S HA 0.310 4.780 4.470 0.000 0.000 0.219 515 S C 0.790 175.405 174.600 0.026 0.000 0.985 515 S CA -0.122 58.100 58.200 0.037 0.000 0.914 515 S CB -0.315 62.904 63.200 0.031 0.000 0.776 515 S HN 0.506 nan 8.310 nan 0.000 0.526 516 L N 2.109 123.348 121.223 0.027 0.000 2.439 516 L HA 0.184 4.524 4.340 0.000 0.000 0.269 516 L C 0.427 177.297 176.870 -0.001 0.000 1.179 516 L CA -0.221 54.629 54.840 0.017 0.000 0.828 516 L CB 0.068 42.145 42.059 0.030 0.000 1.106 516 L HN -0.033 nan 8.230 nan 0.000 0.467 517 T N 3.814 118.354 114.554 -0.023 0.000 2.834 517 T HA 0.292 4.642 4.350 0.000 0.000 0.298 517 T C 0.449 175.069 174.700 -0.134 0.000 0.966 517 T CA -0.373 61.690 62.100 -0.062 0.000 1.141 517 T CB 0.180 69.010 68.868 -0.063 0.000 0.905 517 T HN 0.254 nan 8.240 nan 0.000 0.535 518 L N 1.991 123.100 121.223 -0.190 0.000 2.475 518 L HA 0.407 4.747 4.340 0.000 0.000 0.250 518 L C 1.429 177.842 176.870 -0.761 0.000 1.224 518 L CA -0.651 53.932 54.840 -0.429 0.000 0.821 518 L CB -0.183 41.711 42.059 -0.276 0.000 1.141 518 L HN 0.877 nan 8.230 nan 0.000 0.494 519 A N 0.078 121.853 122.820 -1.742 0.000 2.826 519 A HA -0.057 4.263 4.320 0.000 0.000 0.274 519 A C 0.209 177.210 177.584 -0.973 0.000 1.443 519 A CA 0.910 51.862 52.037 -1.807 0.000 0.833 519 A CB -2.053 16.499 19.000 -0.747 0.000 1.023 519 A HN 1.013 nan 8.150 nan 0.000 0.600 520 A N -1.679 120.746 122.820 -0.658 0.000 2.435 520 A HA 0.831 5.151 4.320 0.000 0.000 0.304 520 A C -1.252 176.434 177.584 0.170 0.000 1.064 520 A CA -1.281 50.674 52.037 -0.137 0.000 0.727 520 A CB 0.968 19.901 19.000 -0.112 0.000 1.284 520 A HN 0.041 nan 8.150 nan 0.000 0.415 521 P HA -0.136 nan 4.420 nan 0.000 0.218 521 P C 0.546 177.939 177.300 0.154 0.000 1.148 521 P CA 1.404 64.624 63.100 0.200 0.000 0.822 521 P CB 0.269 32.040 31.700 0.118 0.000 0.784 522 E N -1.059 119.205 120.200 0.106 0.000 2.516 522 E HA 0.050 4.401 4.350 0.000 0.000 0.199 522 E C 1.660 178.317 176.600 0.094 0.000 1.069 522 E CA 0.802 57.247 56.400 0.075 0.000 0.876 522 E CB -0.602 29.123 29.700 0.041 0.000 0.843 522 E HN 0.239 nan 8.360 nan 0.000 0.530 523 A N 0.089 123.010 122.820 0.167 0.000 2.287 523 A HA 0.516 4.836 4.320 0.000 0.000 0.214 523 A C 2.077 179.837 177.584 0.293 0.000 1.228 523 A CA 0.485 52.645 52.037 0.205 0.000 0.939 523 A CB 0.017 19.123 19.000 0.178 0.000 0.992 523 A HN 0.222 nan 8.150 nan 0.000 0.502 524 A N 0.337 123.354 122.820 0.328 0.000 1.892 524 A HA 0.035 4.355 4.320 0.000 0.000 0.218 524 A C 2.307 179.871 177.584 -0.034 0.000 1.188 524 A CA 2.176 54.264 52.037 0.085 0.000 0.631 524 A CB -1.309 17.706 19.000 0.024 0.000 0.822 524 A HN 0.762 nan 8.150 nan 0.000 0.447 525 G N -0.671 108.132 108.800 0.004 0.000 2.421 525 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 525 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 525 G C 1.477 176.350 174.900 -0.044 0.000 1.171 525 G CA 1.367 46.449 45.100 -0.030 0.000 0.775 525 G HN 0.569 nan 8.290 nan 0.000 0.543 526 E N 0.280 120.473 120.200 -0.011 0.000 2.106 526 E HA -0.074 4.276 4.350 0.000 0.000 0.192 526 E C 2.604 179.167 176.600 -0.063 0.000 0.984 526 E CA 0.909 57.295 56.400 -0.023 0.000 0.806 526 E CB -0.400 29.307 29.700 0.012 0.000 0.750 526 E HN 0.199 nan 8.360 nan 0.000 0.458 527 V N 0.916 120.801 119.914 -0.048 0.000 2.343 527 V HA -0.233 3.887 4.120 0.000 0.000 0.247 527 V C 2.084 178.035 176.094 -0.239 0.000 1.051 527 V CA 2.224 64.456 62.300 -0.113 0.000 1.036 527 V CB -0.546 31.242 31.823 -0.058 0.000 0.654 527 V HN 0.307 nan 8.190 nan 0.000 0.451 528 E N -0.318 119.743 120.200 -0.231 0.000 2.204 528 E HA -0.235 4.115 4.350 0.000 0.000 0.195 528 E C 2.408 178.857 176.600 -0.252 0.000 0.990 528 E CA 0.977 57.214 56.400 -0.272 0.000 0.821 528 E CB -0.160 29.419 29.700 -0.202 0.000 0.750 528 E HN 0.447 nan 8.360 nan 0.000 0.477 529 R N 0.703 121.086 120.500 -0.194 0.000 2.073 529 R HA -0.092 4.248 4.340 0.000 0.000 0.229 529 R C 2.236 178.388 176.300 -0.247 0.000 1.120 529 R CA 0.813 56.811 56.100 -0.170 0.000 0.967 529 R CB -0.063 30.171 30.300 -0.110 0.000 0.862 529 R HN 0.151 nan 8.270 nan 0.000 0.436 530 L N 1.064 122.090 121.223 -0.327 0.000 2.005 530 L HA -0.153 4.187 4.340 0.000 0.000 0.207 530 L C 2.490 178.788 176.870 -0.954 0.000 1.072 530 L CA 1.372 55.875 54.840 -0.562 0.000 0.744 530 L CB -0.483 41.265 42.059 -0.518 0.000 0.895 530 L HN 0.345 nan 8.230 nan 0.000 0.433 531 I N -2.805 117.292 120.570 -0.789 0.000 3.111 531 I HA 0.160 4.330 4.170 0.000 0.000 0.272 531 I C 1.383 177.241 176.117 -0.432 0.000 1.268 531 I CA 0.816 61.703 61.300 -0.688 0.000 1.467 531 I CB -0.562 37.064 38.000 -0.624 0.000 1.087 531 I HN 0.363 nan 8.210 nan 0.000 0.467 532 G N 2.318 110.904 108.800 -0.356 0.000 2.136 532 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 532 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 532 G C 0.067 174.937 174.900 -0.050 0.000 0.989 532 G CA 0.608 45.614 45.100 -0.156 0.000 0.682 532 G HN 1.110 nan 8.290 nan 0.000 0.522 533 H N -3.642 115.360 119.070 -0.115 0.000 2.987 533 H HA 0.664 5.220 4.556 0.000 0.000 0.316 533 H C -3.335 171.923 175.328 -0.117 0.000 1.380 533 H CA -1.641 54.349 56.048 -0.096 0.000 1.160 533 H CB 0.083 29.799 29.762 -0.078 0.000 1.865 533 H HN 0.089 nan 8.280 nan 0.000 0.521 534 P HA 0.077 nan 4.420 nan 0.000 0.269 534 P C 0.082 177.394 177.300 0.020 0.000 1.209 534 P CA -0.289 62.806 63.100 -0.008 0.000 0.776 534 P CB 0.657 32.355 31.700 -0.002 0.000 0.876 535 L N 3.753 124.889 121.223 -0.144 0.000 2.479 535 L HA 0.190 4.530 4.340 0.000 0.000 0.270 535 L C -1.355 175.456 176.870 -0.098 0.000 1.236 535 L CA -1.365 53.358 54.840 -0.195 0.000 0.823 535 L CB -0.425 41.374 42.059 -0.433 0.000 1.098 535 L HN 0.356 nan 8.230 nan 0.000 0.500 536 P HA 0.186 nan 4.420 nan 0.000 0.279 536 P C -0.825 176.458 177.300 -0.028 0.000 1.276 536 P CA -0.655 62.381 63.100 -0.106 0.000 0.801 536 P CB 0.714 32.398 31.700 -0.027 0.000 1.127 537 L N 0.840 122.015 121.223 -0.081 0.000 2.485 537 L HA 0.047 4.387 4.340 0.000 0.000 0.275 537 L C 1.775 178.652 176.870 0.011 0.000 1.207 537 L CA 0.035 54.849 54.840 -0.044 0.000 0.855 537 L CB -0.167 41.801 42.059 -0.151 0.000 1.114 537 L HN 0.392 nan 8.230 nan 0.000 0.485 538 R N 2.084 122.621 120.500 0.061 0.000 1.972 538 R HA 0.408 4.748 4.340 0.000 0.000 0.125 538 R C 0.414 176.709 176.300 -0.008 0.000 1.931 538 R CA -0.182 55.927 56.100 0.015 0.000 1.656 538 R CB -0.494 29.778 30.300 -0.047 0.000 1.368 538 R HN 0.450 nan 8.270 nan 0.000 0.479 539 L N 3.236 124.460 121.223 0.000 0.000 2.873 539 L HA 0.158 4.498 4.340 0.000 0.000 0.236 539 L C -0.897 175.957 176.870 -0.026 0.000 1.375 539 L CA -0.110 54.723 54.840 -0.011 0.000 1.239 539 L CB -0.879 41.182 42.059 0.003 0.000 1.603 539 L HN 0.446 nan 8.230 nan 0.000 0.430 540 D N -1.037 119.310 120.400 -0.089 0.000 2.639 540 D HA 0.744 5.384 4.640 0.000 0.000 0.271 540 D C -0.953 175.130 176.300 -0.362 0.000 1.254 540 D CA -0.639 53.259 54.000 -0.169 0.000 0.810 540 D CB 1.513 42.319 40.800 0.011 0.000 1.351 540 D HN -0.019 nan 8.370 nan 0.000 0.427 541 A N -0.333 122.156 122.820 -0.551 0.000 2.515 541 A HA 0.798 5.118 4.320 0.000 0.000 0.296 541 A C -1.696 175.654 177.584 -0.388 0.000 1.094 541 A CA -0.795 50.847 52.037 -0.658 0.000 0.718 541 A CB 1.453 19.654 19.000 -1.332 0.000 1.307 541 A HN 0.664 nan 8.150 nan 0.000 0.408 542 I N 0.194 120.588 120.570 -0.294 0.000 2.569 542 I HA 0.634 4.804 4.170 0.000 0.000 0.290 542 I C -0.672 175.362 176.117 -0.138 0.000 1.088 542 I CA 0.295 61.509 61.300 -0.143 0.000 1.047 542 I CB 2.411 40.385 38.000 -0.043 0.000 1.237 542 I HN 0.563 nan 8.210 nan 0.000 0.421 543 T N 5.646 120.148 114.554 -0.087 0.000 2.807 543 T HA 0.903 5.253 4.350 0.000 0.000 0.279 543 T C -0.277 174.450 174.700 0.045 0.000 0.993 543 T CA -0.540 61.547 62.100 -0.022 0.000 0.970 543 T CB 1.395 70.277 68.868 0.023 0.000 0.950 543 T HN 0.941 nan 8.240 nan 0.000 0.441 544 G N 2.949 111.775 108.800 0.043 0.000 2.576 544 G HA2 0.602 4.562 3.960 0.000 0.000 0.290 544 G HA3 0.602 4.562 3.960 0.000 0.000 0.290 544 G C -3.419 171.504 174.900 0.038 0.000 1.442 544 G CA -1.228 43.899 45.100 0.045 0.000 0.792 544 G HN 0.371 nan 8.290 nan 0.000 0.491 545 P HA 0.108 nan 4.420 nan 0.000 0.263 545 P C 0.685 177.990 177.300 0.008 0.000 1.195 545 P CA 0.115 63.231 63.100 0.027 0.000 0.762 545 P CB 1.155 32.861 31.700 0.010 0.000 0.799 546 E N 3.345 123.564 120.200 0.033 0.000 2.204 546 E HA -0.172 4.178 4.350 0.000 0.000 0.195 546 E C 0.136 176.726 176.600 -0.016 0.000 0.990 546 E CA 0.987 57.397 56.400 0.017 0.000 0.821 546 E CB 0.429 30.169 29.700 0.067 0.000 0.750 546 E HN 0.657 nan 8.360 nan 0.000 0.477 547 E N -0.012 120.184 120.200 -0.007 0.000 2.375 547 E HA 0.144 4.494 4.350 0.000 0.000 0.280 547 E C -1.205 175.383 176.600 -0.021 0.000 0.972 547 E CA -1.036 55.350 56.400 -0.023 0.000 0.782 547 E CB 0.683 30.373 29.700 -0.017 0.000 1.229 547 E HN 0.021 nan 8.360 nan 0.000 0.439 548 E N 1.471 121.656 120.200 -0.025 0.000 2.558 548 E HA 0.273 4.623 4.350 0.000 0.000 0.255 548 E C 0.984 177.568 176.600 -0.025 0.000 0.968 548 E CA 0.851 57.238 56.400 -0.021 0.000 0.939 548 E CB 0.368 30.057 29.700 -0.019 0.000 0.921 548 E HN 1.039 nan 8.360 nan 0.000 0.477 549 G N 1.882 110.666 108.800 -0.027 0.000 2.179 549 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 549 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 549 G C 0.529 175.388 174.900 -0.070 0.000 0.977 549 G CA 0.052 45.128 45.100 -0.041 0.000 0.641 549 G HN 1.078 nan 8.290 nan 0.000 0.533 550 G N -1.341 107.424 108.800 -0.059 0.000 2.613 550 G HA2 0.615 4.575 3.960 0.000 0.000 0.303 550 G HA3 0.615 4.575 3.960 0.000 0.000 0.303 550 G C -0.197 174.659 174.900 -0.074 0.000 1.312 550 G CA -0.475 44.571 45.100 -0.090 0.000 1.036 550 G HN 0.487 nan 8.290 nan 0.000 0.513 551 H N -1.323 117.764 119.070 0.028 0.000 2.836 551 H HA 0.181 4.737 4.556 0.000 0.000 0.368 551 H C 0.468 175.824 175.328 0.047 0.000 1.164 551 H CA 0.086 56.159 56.048 0.042 0.000 1.425 551 H CB 0.625 30.420 29.762 0.054 0.000 1.414 551 H HN 0.087 nan 8.280 nan 0.000 0.614 552 L N 2.189 123.538 121.223 0.209 0.000 2.371 552 L HA 0.207 4.548 4.340 0.000 0.000 0.272 552 L C 0.417 177.364 176.870 0.128 0.000 1.124 552 L CA -0.125 54.799 54.840 0.139 0.000 0.816 552 L CB 0.599 42.739 42.059 0.134 0.000 1.129 552 L HN 0.752 nan 8.230 nan 0.000 0.448 553 E N 1.206 121.461 120.200 0.092 0.000 2.312 553 E HA 0.570 4.920 4.350 0.000 0.000 0.267 553 E C -1.422 175.191 176.600 0.021 0.000 0.894 553 E CA -0.840 55.603 56.400 0.072 0.000 0.773 553 E CB 2.121 31.879 29.700 0.097 0.000 1.241 553 E HN 0.362 nan 8.360 nan 0.000 0.432 554 T N 2.748 117.287 114.554 -0.025 0.000 2.807 554 T HA 0.454 4.804 4.350 0.000 0.000 0.279 554 T C -0.166 174.378 174.700 -0.259 0.000 0.993 554 T CA -0.586 61.449 62.100 -0.109 0.000 0.970 554 T CB 0.513 69.344 68.868 -0.061 0.000 0.950 554 T HN 0.376 nan 8.240 nan 0.000 0.441 555 I N 4.017 124.372 120.570 -0.360 0.000 2.355 555 I HA 0.353 4.523 4.170 0.000 0.000 0.288 555 I C -0.349 175.493 176.117 -0.457 0.000 0.999 555 I CA -0.775 60.173 61.300 -0.588 0.000 1.163 555 I CB 1.030 38.660 38.000 -0.617 0.000 1.316 555 I HN 0.340 nan 8.210 nan 0.000 0.454 556 L N 5.940 126.907 121.223 -0.428 0.000 2.265 556 L HA 0.449 4.789 4.340 0.000 0.000 0.288 556 L C 1.095 177.721 176.870 -0.407 0.000 1.058 556 L CA -0.545 54.080 54.840 -0.358 0.000 0.809 556 L CB 0.866 42.813 42.059 -0.186 0.000 1.179 556 L HN 0.682 nan 8.230 nan 0.000 0.429 557 G N 1.729 110.334 108.800 -0.324 0.000 2.474 557 G HA2 -0.099 3.861 3.960 0.000 0.000 0.233 557 G HA3 -0.099 3.861 3.960 0.000 0.000 0.233 557 G C 0.406 175.199 174.900 -0.180 0.000 1.278 557 G CA -0.172 44.780 45.100 -0.247 0.000 0.861 557 G HN 0.859 nan 8.290 nan 0.000 0.567 558 W N 1.629 122.917 121.300 -0.020 0.000 2.338 558 W HA -0.043 4.617 4.660 0.000 0.000 0.304 558 W C -0.083 176.414 176.519 -0.036 0.000 1.212 558 W CA 1.273 58.609 57.345 -0.015 0.000 1.264 558 W CB -0.741 28.720 29.460 0.000 0.000 1.142 558 W HN 0.502 nan 8.180 nan 0.000 0.512 559 P HA -0.220 nan 4.420 nan 0.000 0.216 559 P C 1.666 178.999 177.300 0.056 0.000 1.150 559 P CA 1.380 64.537 63.100 0.095 0.000 0.837 559 P CB -0.261 31.470 31.700 0.051 0.000 0.786 560 L N -0.406 120.828 121.223 0.017 0.000 2.072 560 L HA 0.060 4.400 4.340 0.000 0.000 0.205 560 L C 2.190 179.060 176.870 0.001 0.000 1.079 560 L CA 1.857 56.691 54.840 -0.009 0.000 0.752 560 L CB -1.618 40.391 42.059 -0.082 0.000 0.906 560 L HN -0.133 nan 8.230 nan 0.000 0.436 561 A N -0.771 122.041 122.820 -0.012 0.000 1.972 561 A HA -0.187 4.133 4.320 0.000 0.000 0.219 561 A C 2.050 179.604 177.584 -0.051 0.000 1.169 561 A CA 1.668 53.672 52.037 -0.055 0.000 0.635 561 A CB -0.594 18.355 19.000 -0.085 0.000 0.810 561 A HN 0.638 nan 8.150 nan 0.000 0.446 562 E N -0.915 119.307 120.200 0.037 0.000 2.511 562 E HA -0.013 4.337 4.350 0.000 0.000 0.196 562 E C 0.965 177.569 176.600 0.008 0.000 1.066 562 E CA -0.018 56.391 56.400 0.015 0.000 0.871 562 E CB 0.110 29.836 29.700 0.044 0.000 0.863 562 E HN 0.271 nan 8.360 nan 0.000 0.520 563 R N 0.859 121.370 120.500 0.019 0.000 2.432 563 R HA 0.070 4.410 4.340 0.000 0.000 0.260 563 R C 0.746 177.086 176.300 0.066 0.000 0.935 563 R CA 0.221 56.349 56.100 0.045 0.000 1.080 563 R CB 0.187 30.518 30.300 0.051 0.000 1.155 563 R HN 0.150 nan 8.270 nan 0.000 0.531 564 T N -2.123 112.439 114.554 0.014 0.000 2.816 564 T HA 0.425 4.775 4.350 0.000 0.000 0.282 564 T C 0.403 175.065 174.700 -0.064 0.000 0.993 564 T CA -0.465 61.644 62.100 0.014 0.000 0.994 564 T CB 1.808 70.650 68.868 -0.042 0.000 1.025 564 T HN -0.208 nan 8.240 nan 0.000 0.529 565 V N 1.627 121.474 119.914 -0.111 0.000 2.444 565 V HA 0.507 4.627 4.120 0.000 0.000 0.294 565 V C -0.464 175.575 176.094 -0.090 0.000 1.022 565 V CA -0.798 61.324 62.300 -0.296 0.000 0.850 565 V CB 1.746 33.041 31.823 -0.880 0.000 0.992 565 V HN 0.889 nan 8.190 nan 0.000 0.426 566 V N 6.721 126.583 119.914 -0.086 0.000 2.409 566 V HA 0.597 4.717 4.120 0.000 0.000 0.291 566 V C -0.149 175.927 176.094 -0.030 0.000 1.020 566 V CA -0.473 61.833 62.300 0.009 0.000 0.848 566 V CB 1.583 33.391 31.823 -0.026 0.000 0.990 566 V HN 0.804 nan 8.190 nan 0.000 0.430 567 I N 2.713 123.316 120.570 0.056 0.000 2.846 567 I HA 0.773 4.943 4.170 0.000 0.000 0.307 567 I C -2.832 173.233 176.117 -0.087 0.000 1.053 567 I CA -3.010 58.246 61.300 -0.074 0.000 1.050 567 I CB 2.535 40.551 38.000 0.027 0.000 1.239 567 I HN 0.322 nan 8.210 nan 0.000 0.439 568 P HA 0.068 nan 4.420 nan 0.000 0.269 568 P C -0.575 176.707 177.300 -0.030 0.000 1.215 568 P CA -0.012 62.879 63.100 -0.348 0.000 0.780 568 P CB 0.767 31.867 31.700 -0.999 0.000 0.898 569 S N 1.275 117.110 115.700 0.225 0.000 2.646 569 S HA 0.501 4.971 4.470 0.000 0.000 0.276 569 S C 1.071 175.973 174.600 0.503 0.000 1.222 569 S CA -0.196 58.261 58.200 0.428 0.000 1.014 569 S CB 0.348 63.826 63.200 0.463 0.000 0.991 569 S HN 0.394 nan 8.310 nan 0.000 0.533 570 A N 3.527 126.630 122.820 0.471 0.000 2.251 570 A HA 0.350 4.671 4.320 0.000 0.000 0.209 570 A C 0.521 178.250 177.584 0.242 0.000 1.187 570 A CA -0.040 52.211 52.037 0.357 0.000 0.823 570 A CB -0.568 18.547 19.000 0.191 0.000 0.846 570 A HN 0.773 nan 8.150 nan 0.000 0.486 571 I N 2.003 122.716 120.570 0.238 0.000 2.337 571 I HA 0.219 4.389 4.170 0.000 0.000 0.291 571 I C -2.388 173.851 176.117 0.203 0.000 1.046 571 I CA -1.914 59.489 61.300 0.172 0.000 1.324 571 I CB 1.162 39.231 38.000 0.114 0.000 1.409 571 I HN 0.053 nan 8.210 nan 0.000 0.494 572 P HA 0.234 nan 4.420 nan 0.000 0.281 572 P C -0.313 177.131 177.300 0.240 0.000 1.249 572 P CA -0.467 62.746 63.100 0.188 0.000 0.810 572 P CB 0.819 32.608 31.700 0.147 0.000 1.008 573 T N -2.096 112.565 114.554 0.178 0.000 2.902 573 T HA 0.342 4.692 4.350 0.000 0.000 0.280 573 T C -0.364 174.419 174.700 0.138 0.000 0.992 573 T CA -0.654 61.528 62.100 0.135 0.000 1.015 573 T CB 0.648 69.470 68.868 -0.076 0.000 1.044 573 T HN 0.226 nan 8.240 nan 0.000 0.520 574 D N 1.813 122.299 120.400 0.143 0.000 2.427 574 D HA 0.310 4.950 4.640 0.000 0.000 0.226 574 D C -1.322 175.016 176.300 0.064 0.000 1.076 574 D CA -2.505 51.561 54.000 0.110 0.000 0.849 574 D CB 1.783 42.660 40.800 0.129 0.000 1.052 574 D HN 0.243 nan 8.370 nan 0.000 0.515 575 P HA -0.094 nan 4.420 nan 0.000 0.218 575 P C 0.858 178.179 177.300 0.034 0.000 1.149 575 P CA 0.702 63.827 63.100 0.041 0.000 0.817 575 P CB 0.570 32.297 31.700 0.045 0.000 0.785 576 R N -1.417 119.106 120.500 0.038 0.000 2.334 576 R HA 0.148 4.488 4.340 0.000 0.000 0.216 576 R C 0.684 177.003 176.300 0.032 0.000 0.905 576 R CA 0.023 56.142 56.100 0.031 0.000 1.064 576 R CB -0.080 30.237 30.300 0.029 0.000 1.046 576 R HN 0.011 nan 8.270 nan 0.000 0.508 577 N N 0.318 119.042 118.700 0.041 0.000 2.628 577 N HA 0.060 4.800 4.740 0.000 0.000 0.299 577 N C -1.194 174.345 175.510 0.049 0.000 1.834 577 N CA -0.127 52.950 53.050 0.045 0.000 0.871 577 N CB 0.783 39.303 38.487 0.055 0.000 1.377 577 N HN -0.210 nan 8.380 nan 0.000 0.493 578 V N 0.228 120.158 119.914 0.025 0.000 2.599 578 V HA 0.343 4.463 4.120 0.000 0.000 0.300 578 V C 1.639 177.733 176.094 0.001 0.000 1.034 578 V CA 1.159 63.460 62.300 0.003 0.000 1.115 578 V CB 0.705 32.521 31.823 -0.011 0.000 0.934 578 V HN 0.628 nan 8.190 nan 0.000 0.485 579 G N 3.345 112.139 108.800 -0.010 0.000 2.195 579 G HA2 -0.147 3.813 3.960 0.000 0.000 0.246 579 G HA3 -0.147 3.813 3.960 0.000 0.000 0.246 579 G C 0.569 175.487 174.900 0.029 0.000 0.984 579 G CA -0.054 45.040 45.100 -0.011 0.000 0.633 579 G HN 1.361 nan 8.290 nan 0.000 0.525 580 G N -0.310 108.535 108.800 0.075 0.000 2.599 580 G HA2 0.480 4.440 3.960 0.000 0.000 0.264 580 G HA3 0.480 4.440 3.960 0.000 0.000 0.264 580 G C -0.472 174.522 174.900 0.157 0.000 1.200 580 G CA 0.158 45.313 45.100 0.092 0.000 0.896 580 G HN 0.179 nan 8.290 nan 0.000 0.536 581 D N -0.790 119.649 120.400 0.065 0.000 2.283 581 D HA 0.233 4.873 4.640 0.000 0.000 0.248 581 D C 0.396 176.578 176.300 -0.196 0.000 1.072 581 D CA -0.423 53.581 54.000 0.007 0.000 0.929 581 D CB 1.796 42.585 40.800 -0.019 0.000 1.182 581 D HN 0.180 nan 8.370 nan 0.000 0.433 582 L N 2.050 122.966 121.223 -0.510 0.000 2.513 582 L HA 0.065 4.405 4.340 0.000 0.000 0.272 582 L C -0.095 176.540 176.870 -0.392 0.000 1.187 582 L CA 0.053 54.366 54.840 -0.879 0.000 0.895 582 L CB 0.145 41.637 42.059 -0.945 0.000 1.147 582 L HN 0.178 nan 8.230 nan 0.000 0.483 583 D N 6.970 127.185 120.400 -0.308 0.000 2.316 583 D HA 0.254 4.894 4.640 0.000 0.000 0.245 583 D C -1.794 174.420 176.300 -0.144 0.000 1.171 583 D CA -2.092 51.810 54.000 -0.163 0.000 0.856 583 D CB 1.582 42.319 40.800 -0.104 0.000 1.090 583 D HN 0.378 nan 8.370 nan 0.000 0.476 584 P HA -0.186 nan 4.420 nan 0.000 0.217 584 P C 1.158 178.422 177.300 -0.060 0.000 1.151 584 P CA 1.328 64.380 63.100 -0.080 0.000 0.849 584 P CB 0.079 31.748 31.700 -0.051 0.000 0.787 585 S N -1.187 114.482 115.700 -0.050 0.000 2.481 585 S HA -0.069 4.401 4.470 0.000 0.000 0.231 585 S C 1.846 176.428 174.600 -0.029 0.000 0.996 585 S CA 0.996 59.177 58.200 -0.033 0.000 0.942 585 S CB -1.332 61.853 63.200 -0.025 0.000 0.768 585 S HN 0.249 nan 8.310 nan 0.000 0.520 586 S N 0.883 116.557 115.700 -0.044 0.000 2.607 586 S HA 0.272 4.742 4.470 0.000 0.000 0.224 586 S C 0.490 175.080 174.600 -0.017 0.000 0.969 586 S CA -0.452 57.731 58.200 -0.027 0.000 0.927 586 S CB -0.777 62.400 63.200 -0.039 0.000 0.772 586 S HN 0.571 nan 8.310 nan 0.000 0.533 587 I N 3.194 123.746 120.570 -0.031 0.000 2.312 587 I HA 0.322 4.492 4.170 0.000 0.000 0.291 587 I C -2.499 173.617 176.117 -0.002 0.000 1.031 587 I CA -2.573 58.717 61.300 -0.016 0.000 1.293 587 I CB 0.858 38.837 38.000 -0.036 0.000 1.403 587 I HN -0.030 nan 8.210 nan 0.000 0.484 588 P HA 0.012 nan 4.420 nan 0.000 0.263 588 P C 0.144 177.442 177.300 -0.004 0.000 1.195 588 P CA -0.028 63.075 63.100 0.005 0.000 0.762 588 P CB 0.554 32.260 31.700 0.011 0.000 0.799 589 D N 2.746 123.140 120.400 -0.010 0.000 2.190 589 D HA -0.173 4.467 4.640 0.000 0.000 0.200 589 D C 1.372 177.659 176.300 -0.022 0.000 0.992 589 D CA 1.448 55.439 54.000 -0.014 0.000 0.854 589 D CB 0.087 40.879 40.800 -0.013 0.000 0.936 589 D HN 0.485 nan 8.370 nan 0.000 0.462 590 K N 0.370 120.754 120.400 -0.027 0.000 2.148 590 K HA -0.125 4.195 4.320 0.000 0.000 0.204 590 K C 2.032 178.594 176.600 -0.064 0.000 1.050 590 K CA 0.707 56.968 56.287 -0.043 0.000 0.942 590 K CB 0.058 32.532 32.500 -0.044 0.000 0.724 590 K HN 0.203 nan 8.250 nan 0.000 0.446 591 E N 1.039 121.211 120.200 -0.047 0.000 2.112 591 E HA -0.218 4.132 4.350 0.000 0.000 0.190 591 E C 2.099 178.657 176.600 -0.070 0.000 0.979 591 E CA 0.744 57.108 56.400 -0.061 0.000 0.814 591 E CB 0.156 29.864 29.700 0.014 0.000 0.762 591 E HN 0.075 nan 8.360 nan 0.000 0.460 592 Q N 0.569 120.353 119.800 -0.027 0.000 2.181 592 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 592 Q C 1.758 177.737 176.000 -0.035 0.000 0.980 592 Q CA 1.802 57.599 55.803 -0.010 0.000 0.862 592 Q CB -0.366 28.373 28.738 0.001 0.000 0.905 592 Q HN 0.366 nan 8.270 nan 0.000 0.429 593 A N 0.270 123.056 122.820 -0.056 0.000 2.066 593 A HA 0.007 4.327 4.320 0.000 0.000 0.218 593 A C 1.673 179.201 177.584 -0.093 0.000 1.157 593 A CA 1.134 53.138 52.037 -0.055 0.000 0.670 593 A CB -0.619 18.353 19.000 -0.046 0.000 0.804 593 A HN 0.610 nan 8.150 nan 0.000 0.453 594 I N -4.986 115.468 120.570 -0.194 0.000 3.927 594 I HA 0.346 4.516 4.170 0.000 0.000 0.332 594 I C 0.396 176.270 176.117 -0.405 0.000 1.485 594 I CA 0.176 61.260 61.300 -0.360 0.000 1.131 594 I CB 0.750 38.288 38.000 -0.769 0.000 1.092 594 I HN -0.042 nan 8.210 nan 0.000 0.410 595 S N 1.503 117.068 115.700 -0.225 0.000 2.602 595 S HA 0.509 4.979 4.470 0.000 0.000 0.240 595 S C 1.026 175.718 174.600 0.152 0.000 0.992 595 S CA -0.254 57.838 58.200 -0.181 0.000 0.971 595 S CB 0.245 63.418 63.200 -0.045 0.000 0.855 595 S HN 0.582 nan 8.310 nan 0.000 0.481 596 A N 1.610 124.488 122.820 0.097 0.000 2.498 596 A HA 0.515 4.836 4.320 0.000 0.000 0.239 596 A C -0.001 177.667 177.584 0.140 0.000 1.068 596 A CA 0.108 52.205 52.037 0.101 0.000 0.766 596 A CB 0.071 19.102 19.000 0.050 0.000 1.003 596 A HN 0.500 nan 8.150 nan 0.000 0.497 597 L N 2.396 123.644 121.223 0.041 0.000 2.344 597 L HA 0.460 4.800 4.340 0.000 0.000 0.272 597 L C -1.909 174.839 176.870 -0.204 0.000 1.035 597 L CA -1.995 52.802 54.840 -0.072 0.000 0.807 597 L CB 1.010 43.003 42.059 -0.110 0.000 1.237 597 L HN 0.505 nan 8.230 nan 0.000 0.442 598 P HA 0.118 nan 4.420 nan 0.000 0.272 598 P C -1.336 175.592 177.300 -0.620 0.000 1.230 598 P CA -0.456 62.412 63.100 -0.385 0.000 0.788 598 P CB 0.425 31.911 31.700 -0.357 0.000 0.949 599 D N 1.080 121.250 120.400 -0.383 0.000 2.316 599 D HA 0.133 4.773 4.640 0.000 0.000 0.245 599 D C -0.201 175.953 176.300 -0.243 0.000 1.171 599 D CA 0.227 54.034 54.000 -0.322 0.000 0.856 599 D CB 0.178 40.891 40.800 -0.145 0.000 1.090 599 D HN 0.215 nan 8.370 nan 0.000 0.476 600 Y N 0.586 120.873 120.300 -0.023 0.000 2.307 600 Y HA 0.412 4.962 4.550 0.000 0.000 0.324 600 Y C 0.913 176.805 175.900 -0.013 0.000 1.238 600 Y CA -1.385 56.705 58.100 -0.016 0.000 1.280 600 Y CB 0.601 39.088 38.460 0.045 0.000 1.248 600 Y HN 0.292 nan 8.280 nan 0.000 0.508 601 A N 0.810 123.700 122.820 0.116 0.000 2.401 601 A HA 0.389 4.709 4.320 0.000 0.000 0.259 601 A C 0.775 178.487 177.584 0.213 0.000 1.103 601 A CA 0.120 52.211 52.037 0.089 0.000 0.789 601 A CB -0.094 18.888 19.000 -0.030 0.000 1.035 601 A HN 0.862 nan 8.150 nan 0.000 0.491 602 S N 1.201 117.007 115.700 0.177 0.000 2.540 602 S HA 0.190 4.660 4.470 0.000 0.000 0.218 602 S C 0.349 175.039 174.600 0.150 0.000 0.977 602 S CA -0.196 58.103 58.200 0.165 0.000 0.918 602 S CB 0.143 63.408 63.200 0.109 0.000 0.806 602 S HN 0.689 nan 8.310 nan 0.000 0.496 603 Q N 1.473 121.379 119.800 0.176 0.000 2.394 603 Q HA 0.567 4.907 4.340 0.000 0.000 0.273 603 Q C -3.095 173.018 176.000 0.187 0.000 1.089 603 Q CA -2.304 53.577 55.803 0.128 0.000 0.812 603 Q CB 1.298 30.088 28.738 0.087 0.000 1.353 603 Q HN 0.088 nan 8.270 nan 0.000 0.438 604 P HA 0.055 nan 4.420 nan 0.000 0.267 604 P C 0.169 177.553 177.300 0.140 0.000 1.200 604 P CA 0.165 63.285 63.100 0.034 0.000 0.772 604 P CB 0.451 32.120 31.700 -0.051 0.000 0.855 605 G N 0.000 108.918 108.800 0.197 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 45.198 45.100 0.163 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925