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 2v0v_1_A DATA FIRST_RESID 396 DATA SEQUENCE KSGHEIWEEF SMSFTPAVKE VVEFAKRIPG FRDLSQHDQV NLLKAGTFEV DATA SEQUENCE LMVRFASLFD AKERTVTFLG SKKYSVDDLH SMGAGDLLNS MFEFSEKLNA DATA SEQUENCE LQLSDEEMSL FTAVVLVSAD RSGIENVNSV EALQETLIRA LRTLIMKNHP DATA SEQUENCE NEASIFTKLL LKLPDLRSLN NMHSEELLAF K 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 396 K HA 0.000 nan 4.320 nan 0.000 0.191 396 K C 0.000 176.668 176.600 0.113 0.000 0.988 396 K CA 0.000 56.345 56.287 0.096 0.000 0.838 396 K CB 0.000 32.540 32.500 0.066 0.000 1.064 397 S N 1.019 116.771 115.700 0.087 0.000 2.600 397 S HA 0.408 4.882 4.470 0.006 0.000 0.265 397 S C 0.562 175.208 174.600 0.076 0.000 1.325 397 S CA 0.093 58.341 58.200 0.080 0.000 1.002 397 S CB 0.382 63.617 63.200 0.058 0.000 0.921 397 S HN 0.708 nan 8.310 nan 0.000 0.554 398 G N 1.136 109.974 108.800 0.063 0.000 2.761 398 G HA2 -0.221 3.743 3.960 0.006 0.000 0.344 398 G HA3 -0.221 3.743 3.960 0.006 0.000 0.344 398 G C 0.346 175.323 174.900 0.129 0.000 0.127 398 G CA 0.854 45.987 45.100 0.055 0.000 1.225 398 G HN 1.078 nan 8.290 nan 0.000 0.515 399 H N 0.270 119.327 119.070 -0.021 0.000 3.631 399 H HA -0.176 4.384 4.556 0.006 0.000 0.202 399 H C 1.447 176.799 175.328 0.041 0.000 1.029 399 H CA 1.953 57.985 56.048 -0.026 0.000 1.208 399 H CB -1.120 28.604 29.762 -0.063 0.000 1.124 399 H HN 0.772 nan 8.280 nan 0.000 0.329 400 E N -0.529 119.767 120.200 0.161 0.000 2.437 400 E HA 0.179 4.533 4.350 0.006 0.000 0.189 400 E C 1.437 178.109 176.600 0.119 0.000 1.054 400 E CA 0.185 56.657 56.400 0.119 0.000 0.874 400 E CB 0.115 29.868 29.700 0.089 0.000 1.011 400 E HN 0.393 nan 8.360 nan 0.000 0.474 401 I N -0.418 120.226 120.570 0.123 0.000 3.603 401 I HA -0.052 4.122 4.170 0.006 0.000 0.297 401 I C 1.397 177.593 176.117 0.131 0.000 1.269 401 I CA 0.400 61.700 61.300 0.001 0.000 1.361 401 I CB -0.157 37.697 38.000 -0.243 0.000 1.063 401 I HN 0.376 nan 8.210 nan 0.000 0.448 402 W N 1.195 122.492 121.300 -0.006 0.000 2.699 402 W HA -0.101 4.563 4.660 0.007 0.000 0.249 402 W C 2.062 178.559 176.519 -0.036 0.000 1.280 402 W CA 0.497 57.872 57.345 0.050 0.000 1.345 402 W CB 0.343 29.876 29.460 0.123 0.000 1.128 402 W HN 0.226 nan 8.180 nan 0.000 0.642 403 E N 0.420 120.651 120.200 0.053 0.000 2.216 403 E HA -0.184 4.170 4.350 0.006 0.000 0.192 403 E C 1.735 178.216 176.600 -0.199 0.000 0.988 403 E CA 0.776 57.141 56.400 -0.058 0.000 0.834 403 E CB 0.216 29.910 29.700 -0.010 0.000 0.772 403 E HN 0.044 nan 8.360 nan 0.000 0.479 404 E N -0.188 119.849 120.200 -0.272 0.000 2.170 404 E HA -0.078 4.275 4.350 0.006 0.000 0.191 404 E C 1.451 177.566 176.600 -0.809 0.000 0.981 404 E CA 0.340 56.480 56.400 -0.433 0.000 0.830 404 E CB -0.195 29.313 29.700 -0.320 0.000 0.775 404 E HN 0.230 nan 8.360 nan 0.000 0.470 405 F N 0.438 119.665 119.950 -1.205 0.000 2.262 405 F HA 0.095 4.626 4.527 0.006 0.000 0.292 405 F C 2.363 177.404 175.800 -1.265 0.000 1.081 405 F CA 1.018 58.302 58.000 -1.193 0.000 1.355 405 F CB -0.819 37.563 39.000 -1.031 0.000 1.069 405 F HN -0.094 nan 8.300 nan 0.000 0.506 406 S N 0.931 115.914 115.700 -1.195 0.000 2.429 406 S HA -0.249 4.225 4.470 0.006 0.000 0.263 406 S C 1.181 175.138 174.600 -1.071 0.000 1.084 406 S CA 1.894 59.511 58.200 -0.971 0.000 1.284 406 S CB -0.611 62.517 63.200 -0.120 0.000 1.192 406 S HN 0.263 nan 8.310 nan 0.000 0.436 407 M N 1.886 121.144 119.600 -0.570 0.000 2.319 407 M HA 0.522 5.006 4.480 0.006 0.000 0.343 407 M C -0.003 176.096 176.300 -0.335 0.000 1.364 407 M CA 0.255 55.355 55.300 -0.335 0.000 1.292 407 M CB -0.179 32.312 32.600 -0.182 0.000 1.432 407 M HN 0.377 nan 8.290 nan 0.000 0.448 408 S N 3.147 118.668 115.700 -0.298 0.000 2.438 408 S HA 0.106 4.580 4.470 0.006 0.000 0.287 408 S C 0.248 174.787 174.600 -0.101 0.000 0.789 408 S CA 0.043 58.107 58.200 -0.226 0.000 1.342 408 S CB -0.243 62.814 63.200 -0.239 0.000 1.659 408 S HN 1.266 nan 8.310 nan 0.000 0.428 409 F N -0.028 119.972 119.950 0.084 0.000 3.063 409 F HA -0.260 4.270 4.527 0.006 0.000 0.315 409 F C 0.607 176.346 175.800 -0.101 0.000 0.741 409 F CA 2.980 61.020 58.000 0.068 0.000 0.898 409 F CB -2.729 36.305 39.000 0.056 0.000 1.375 409 F HN 0.575 nan 8.300 nan 0.000 0.348 410 T N 1.500 116.482 114.554 0.713 0.000 3.038 410 T HA 0.142 4.496 4.350 0.006 0.000 0.244 410 T C -0.404 174.398 174.700 0.170 0.000 1.016 410 T CA 1.311 63.585 62.100 0.291 0.000 1.098 410 T CB -0.494 68.596 68.868 0.371 0.000 0.954 410 T HN 0.317 nan 8.240 nan 0.000 0.469 411 P HA -0.006 nan 4.420 nan 0.000 0.219 411 P C 1.143 178.505 177.300 0.103 0.000 1.146 411 P CA 0.984 64.144 63.100 0.101 0.000 0.808 411 P CB -0.103 31.642 31.700 0.075 0.000 0.779 412 A N -0.406 122.505 122.820 0.151 0.000 2.167 412 A HA 0.027 4.351 4.320 0.006 0.000 0.214 412 A C 2.308 179.916 177.584 0.040 0.000 1.151 412 A CA 0.591 52.706 52.037 0.130 0.000 0.735 412 A CB -1.296 17.860 19.000 0.259 0.000 0.802 412 A HN 0.049 nan 8.150 nan 0.000 0.467 413 V N 0.021 119.956 119.914 0.035 0.000 2.392 413 V HA -0.201 3.923 4.120 0.006 0.000 0.249 413 V C 2.575 178.668 176.094 -0.001 0.000 1.059 413 V CA 2.208 64.505 62.300 -0.006 0.000 1.051 413 V CB -0.402 31.422 31.823 0.002 0.000 0.658 413 V HN 0.387 nan 8.190 nan 0.000 0.455 414 K N 0.046 120.457 120.400 0.019 0.000 2.305 414 K HA -0.029 4.294 4.320 0.006 0.000 0.199 414 K C 2.073 178.685 176.600 0.021 0.000 1.047 414 K CA 0.606 56.906 56.287 0.021 0.000 0.976 414 K CB -0.192 32.326 32.500 0.029 0.000 0.765 414 K HN 0.614 nan 8.250 nan 0.000 0.474 415 E N 0.409 120.621 120.200 0.019 0.000 2.160 415 E HA -0.131 4.223 4.350 0.006 0.000 0.195 415 E C 1.963 178.578 176.600 0.024 0.000 0.991 415 E CA 0.937 57.349 56.400 0.020 0.000 0.810 415 E CB -0.547 29.156 29.700 0.005 0.000 0.742 415 E HN -0.002 nan 8.360 nan 0.000 0.466 416 V N 1.897 121.805 119.914 -0.010 0.000 2.287 416 V HA -0.234 3.890 4.120 0.006 0.000 0.248 416 V C 2.645 178.755 176.094 0.026 0.000 1.053 416 V CA 1.655 63.953 62.300 -0.002 0.000 1.027 416 V CB -0.570 31.223 31.823 -0.049 0.000 0.646 416 V HN 0.091 nan 8.190 nan 0.000 0.447 417 V N -0.558 119.358 119.914 0.003 0.000 2.427 417 V HA -0.158 3.966 4.120 0.006 0.000 0.248 417 V C 2.549 178.630 176.094 -0.021 0.000 1.051 417 V CA 1.625 63.915 62.300 -0.017 0.000 1.048 417 V CB -0.587 31.240 31.823 0.008 0.000 0.666 417 V HN 0.506 nan 8.190 nan 0.000 0.456 418 E N -0.399 119.813 120.200 0.019 0.000 2.051 418 E HA -0.115 4.239 4.350 0.006 0.000 0.189 418 E C 1.947 178.559 176.600 0.021 0.000 0.979 418 E CA 0.906 57.319 56.400 0.021 0.000 0.803 418 E CB -0.469 29.256 29.700 0.042 0.000 0.761 418 E HN 0.546 nan 8.360 nan 0.000 0.451 419 F N 2.095 121.990 119.950 -0.091 0.000 2.043 419 F HA -0.310 4.223 4.527 0.010 0.000 0.297 419 F C 2.186 177.885 175.800 -0.168 0.000 1.118 419 F CA 2.123 60.059 58.000 -0.106 0.000 1.202 419 F CB -0.641 38.295 39.000 -0.107 0.000 0.965 419 F HN 0.016 nan 8.300 nan 0.000 0.482 420 A N 0.076 122.716 122.820 -0.299 0.000 2.076 420 A HA -0.186 4.138 4.320 0.006 0.000 0.220 420 A C 2.202 179.463 177.584 -0.540 0.000 1.160 420 A CA 1.521 53.167 52.037 -0.652 0.000 0.653 420 A CB -0.667 17.829 19.000 -0.840 0.000 0.801 420 A HN 0.446 nan 8.150 nan 0.000 0.455 421 K N -0.225 120.019 120.400 -0.259 0.000 2.148 421 K HA -0.094 4.230 4.320 0.006 0.000 0.204 421 K C 1.843 178.383 176.600 -0.099 0.000 1.050 421 K CA 1.305 57.532 56.287 -0.100 0.000 0.942 421 K CB -0.145 32.334 32.500 -0.035 0.000 0.724 421 K HN 0.605 nan 8.250 nan 0.000 0.446 422 R N 0.487 120.878 120.500 -0.182 0.000 2.276 422 R HA 0.190 4.534 4.340 0.006 0.000 0.196 422 R C 0.862 177.040 176.300 -0.203 0.000 0.961 422 R CA 0.017 56.019 56.100 -0.163 0.000 1.024 422 R CB -0.111 30.090 30.300 -0.165 0.000 0.940 422 R HN 0.062 nan 8.270 nan 0.000 0.480 423 I N 4.046 124.436 120.570 -0.301 0.000 2.742 423 I HA 0.015 4.189 4.170 0.006 0.000 0.287 423 I C -2.026 174.063 176.117 -0.046 0.000 1.186 423 I CA -1.736 59.428 61.300 -0.226 0.000 1.417 423 I CB 0.095 37.938 38.000 -0.262 0.000 1.377 423 I HN -0.265 nan 8.210 nan 0.000 0.556 424 P HA 0.073 nan 4.420 nan 0.000 0.265 424 P C 0.817 178.143 177.300 0.043 0.000 1.222 424 P CA 0.565 63.669 63.100 0.008 0.000 0.767 424 P CB 0.635 32.334 31.700 -0.000 0.000 0.801 425 G N 2.683 111.514 108.800 0.052 0.000 2.194 425 G HA2 -0.361 3.603 3.960 0.006 0.000 0.236 425 G HA3 -0.361 3.603 3.960 0.006 0.000 0.236 425 G C 0.728 175.664 174.900 0.060 0.000 0.987 425 G CA 0.053 45.181 45.100 0.046 0.000 0.635 425 G HN 0.473 nan 8.290 nan 0.000 0.520 426 F N 2.135 122.064 119.950 -0.034 0.000 2.084 426 F HA 0.083 4.610 4.527 0.001 0.000 0.296 426 F C 2.805 178.593 175.800 -0.021 0.000 1.111 426 F CA 2.242 60.223 58.000 -0.032 0.000 1.224 426 F CB -0.203 38.766 39.000 -0.052 0.000 0.991 426 F HN 0.171 nan 8.300 nan 0.000 0.471 427 R N 0.199 120.803 120.500 0.172 0.000 2.249 427 R HA -0.154 4.190 4.340 0.006 0.000 0.230 427 R C 0.941 177.229 176.300 -0.020 0.000 1.121 427 R CA 1.463 57.612 56.100 0.083 0.000 0.997 427 R CB -0.750 29.607 30.300 0.095 0.000 0.867 427 R HN 0.444 nan 8.270 nan 0.000 0.465 428 D N 0.840 121.215 120.400 -0.042 0.000 2.339 428 D HA 0.077 4.720 4.640 0.006 0.000 0.217 428 D C 0.417 176.660 176.300 -0.095 0.000 1.050 428 D CA 0.289 54.258 54.000 -0.051 0.000 0.856 428 D CB 0.268 41.051 40.800 -0.027 0.000 0.922 428 D HN 0.165 nan 8.370 nan 0.000 0.518 429 L N 0.974 122.086 121.223 -0.185 0.000 2.421 429 L HA 0.119 4.462 4.340 0.006 0.000 0.263 429 L C 1.103 177.878 176.870 -0.158 0.000 1.122 429 L CA -0.760 53.960 54.840 -0.201 0.000 0.804 429 L CB 0.878 42.743 42.059 -0.323 0.000 1.150 429 L HN -0.142 nan 8.230 nan 0.000 0.457 430 S N 0.783 116.423 115.700 -0.100 0.000 2.784 430 S HA -0.133 4.341 4.470 0.006 0.000 0.322 430 S C 0.946 175.521 174.600 -0.041 0.000 1.234 430 S CA -0.263 57.909 58.200 -0.045 0.000 1.064 430 S CB 0.699 63.894 63.200 -0.009 0.000 0.787 430 S HN 0.723 nan 8.310 nan 0.000 0.506 431 Q N 3.345 123.136 119.800 -0.016 0.000 2.217 431 Q HA -0.254 4.090 4.340 0.006 0.000 0.209 431 Q C 1.548 177.563 176.000 0.024 0.000 0.988 431 Q CA 2.743 58.544 55.803 -0.003 0.000 0.878 431 Q CB -0.833 27.914 28.738 0.015 0.000 0.909 431 Q HN 1.068 nan 8.270 nan 0.000 0.424 432 H N -0.050 118.997 119.070 -0.040 0.000 2.254 432 H HA -0.139 4.420 4.556 0.005 0.000 0.294 432 H C 1.370 176.678 175.328 -0.034 0.000 1.071 432 H CA 2.471 58.502 56.048 -0.028 0.000 1.228 432 H CB -0.226 29.520 29.762 -0.028 0.000 1.358 432 H HN 0.353 nan 8.280 nan 0.000 0.495 433 D N 0.185 120.615 120.400 0.049 0.000 2.104 433 D HA -0.168 4.476 4.640 0.006 0.000 0.194 433 D C 2.329 178.567 176.300 -0.105 0.000 0.994 433 D CA 1.428 55.413 54.000 -0.025 0.000 0.830 433 D CB -0.490 40.312 40.800 0.004 0.000 0.959 433 D HN 0.609 nan 8.370 nan 0.000 0.452 434 Q N 0.283 119.971 119.800 -0.187 0.000 2.096 434 Q HA -0.152 4.192 4.340 0.006 0.000 0.208 434 Q C 2.437 178.511 176.000 0.123 0.000 0.993 434 Q CA 1.575 57.253 55.803 -0.210 0.000 0.862 434 Q CB -0.193 28.384 28.738 -0.268 0.000 0.915 434 Q HN 0.242 nan 8.270 nan 0.000 0.416 435 V N 0.943 120.873 119.914 0.027 0.000 2.323 435 V HA -0.187 3.937 4.120 0.006 0.000 0.244 435 V C 1.523 177.602 176.094 -0.024 0.000 1.041 435 V CA 1.794 64.108 62.300 0.024 0.000 1.025 435 V CB -0.754 31.058 31.823 -0.018 0.000 0.656 435 V HN 0.291 nan 8.190 nan 0.000 0.451 436 N N 0.491 119.117 118.700 -0.123 0.000 2.205 436 N HA -0.143 4.601 4.740 0.006 0.000 0.186 436 N C 1.471 176.962 175.510 -0.031 0.000 1.015 436 N CA 1.064 54.034 53.050 -0.133 0.000 0.862 436 N CB -0.428 37.905 38.487 -0.256 0.000 0.986 436 N HN 0.326 nan 8.380 nan 0.000 0.429 437 L N 0.227 121.464 121.223 0.024 0.000 2.162 437 L HA 0.148 4.492 4.340 0.006 0.000 0.205 437 L C 1.847 178.784 176.870 0.111 0.000 1.086 437 L CA 0.959 55.851 54.840 0.087 0.000 0.778 437 L CB -0.548 41.600 42.059 0.148 0.000 0.928 437 L HN 0.162 nan 8.230 nan 0.000 0.446 438 L N -0.683 120.625 121.223 0.142 0.000 1.976 438 L HA -0.292 4.051 4.340 0.006 0.000 0.209 438 L C 2.573 179.463 176.870 0.033 0.000 1.071 438 L CA 1.607 56.497 54.840 0.084 0.000 0.746 438 L CB -0.411 41.705 42.059 0.095 0.000 0.890 438 L HN 0.215 nan 8.230 nan 0.000 0.432 439 K N -0.325 120.087 120.400 0.020 0.000 2.089 439 K HA -0.245 4.079 4.320 0.006 0.000 0.210 439 K C 1.716 178.315 176.600 -0.002 0.000 1.048 439 K CA 1.891 58.176 56.287 -0.002 0.000 0.926 439 K CB -0.126 32.361 32.500 -0.021 0.000 0.714 439 K HN 0.384 nan 8.250 nan 0.000 0.448 440 A N -1.413 121.411 122.820 0.008 0.000 2.220 440 A HA 0.225 4.549 4.320 0.006 0.000 0.211 440 A C 1.726 179.324 177.584 0.022 0.000 1.176 440 A CA 0.770 52.811 52.037 0.007 0.000 0.834 440 A CB 0.368 19.372 19.000 0.006 0.000 0.868 440 A HN 0.446 nan 8.150 nan 0.000 0.488 441 G N -2.243 106.573 108.800 0.027 0.000 2.945 441 G HA2 0.156 4.120 3.960 0.006 0.000 0.225 441 G HA3 0.156 4.120 3.960 0.006 0.000 0.225 441 G C 1.139 176.043 174.900 0.007 0.000 1.046 441 G CA 1.022 46.135 45.100 0.022 0.000 0.842 441 G HN 0.225 nan 8.290 nan 0.000 0.543 442 T N 1.243 115.800 114.554 0.005 0.000 2.649 442 T HA -0.282 4.072 4.350 0.006 0.000 0.268 442 T C 1.844 176.521 174.700 -0.038 0.000 1.036 442 T CA 1.821 63.904 62.100 -0.027 0.000 1.157 442 T CB -0.337 68.519 68.868 -0.020 0.000 0.861 442 T HN 0.257 nan 8.240 nan 0.000 0.445 443 F N 1.739 121.606 119.950 -0.138 0.000 2.126 443 F HA -0.109 4.421 4.527 0.006 0.000 0.299 443 F C 2.255 177.964 175.800 -0.152 0.000 1.096 443 F CA 1.569 59.477 58.000 -0.153 0.000 1.255 443 F CB -0.370 38.561 39.000 -0.114 0.000 0.997 443 F HN 0.268 nan 8.300 nan 0.000 0.479 444 E N -0.284 119.868 120.200 -0.080 0.000 2.031 444 E HA -0.196 4.158 4.350 0.006 0.000 0.193 444 E C 2.314 178.751 176.600 -0.272 0.000 0.994 444 E CA 1.655 57.932 56.400 -0.205 0.000 0.800 444 E CB -0.575 29.073 29.700 -0.088 0.000 0.752 444 E HN 0.256 nan 8.360 nan 0.000 0.447 445 V N 1.887 121.670 119.914 -0.218 0.000 2.439 445 V HA -0.290 3.834 4.120 0.006 0.000 0.253 445 V C 2.237 178.117 176.094 -0.357 0.000 1.074 445 V CA 1.550 63.695 62.300 -0.258 0.000 1.076 445 V CB -0.520 31.180 31.823 -0.205 0.000 0.664 445 V HN 0.279 nan 8.190 nan 0.000 0.461 446 L N -1.998 118.966 121.223 -0.432 0.000 2.027 446 L HA -0.189 4.155 4.340 0.006 0.000 0.206 446 L C 2.546 179.078 176.870 -0.563 0.000 1.074 446 L CA 1.361 55.804 54.840 -0.662 0.000 0.745 446 L CB -0.674 41.010 42.059 -0.626 0.000 0.898 446 L HN 0.301 nan 8.230 nan 0.000 0.433 447 M N 0.162 119.491 119.600 -0.453 0.000 2.151 447 M HA -0.225 4.258 4.480 0.006 0.000 0.256 447 M C 2.263 178.550 176.300 -0.022 0.000 1.072 447 M CA 1.855 56.985 55.300 -0.282 0.000 1.090 447 M CB -0.859 31.435 32.600 -0.509 0.000 1.294 447 M HN -0.041 nan 8.290 nan 0.000 0.415 448 V N -0.423 119.457 119.914 -0.056 0.000 2.287 448 V HA -0.290 3.834 4.120 0.006 0.000 0.248 448 V C 2.594 178.725 176.094 0.061 0.000 1.053 448 V CA 1.805 64.176 62.300 0.119 0.000 1.027 448 V CB -0.680 31.098 31.823 -0.075 0.000 0.646 448 V HN 0.421 nan 8.190 nan 0.000 0.447 449 R N -1.296 119.136 120.500 -0.113 0.000 2.189 449 R HA -0.047 4.297 4.340 0.006 0.000 0.218 449 R C 1.877 178.248 176.300 0.118 0.000 1.074 449 R CA 1.098 57.127 56.100 -0.118 0.000 0.991 449 R CB -0.168 29.926 30.300 -0.343 0.000 0.883 449 R HN 0.449 nan 8.270 nan 0.000 0.457 450 F N -0.188 119.819 119.950 0.094 0.000 2.776 450 F HA 0.241 4.772 4.527 0.007 0.000 0.300 450 F C 2.085 178.035 175.800 0.251 0.000 1.116 450 F CA -0.427 57.656 58.000 0.138 0.000 1.375 450 F CB -0.692 38.413 39.000 0.176 0.000 1.109 450 F HN -0.043 nan 8.300 nan 0.000 0.585 451 A N 0.297 123.387 122.820 0.451 0.000 1.997 451 A HA -0.262 4.062 4.320 0.006 0.000 0.221 451 A C 2.381 180.164 177.584 0.331 0.000 1.172 451 A CA 2.251 54.524 52.037 0.394 0.000 0.645 451 A CB -1.029 18.095 19.000 0.207 0.000 0.813 451 A HN 0.391 nan 8.150 nan 0.000 0.454 452 S N -0.085 115.750 115.700 0.224 0.000 2.447 452 S HA -0.016 4.458 4.470 0.006 0.000 0.233 452 S C 1.724 176.358 174.600 0.057 0.000 1.006 452 S CA 1.118 59.394 58.200 0.127 0.000 0.957 452 S CB -0.624 62.633 63.200 0.096 0.000 0.773 452 S HN 0.490 nan 8.310 nan 0.000 0.507 453 L N -0.334 120.889 121.223 0.001 0.000 2.191 453 L HA 0.065 4.409 4.340 0.006 0.000 0.212 453 L C 0.145 176.753 176.870 -0.436 0.000 1.103 453 L CA 0.888 55.520 54.840 -0.345 0.000 0.769 453 L CB -0.580 41.063 42.059 -0.694 0.000 0.908 453 L HN 0.306 nan 8.230 nan 0.000 0.438 454 F N -0.364 119.559 119.950 -0.045 0.000 2.404 454 F HA 0.222 4.752 4.527 0.006 0.000 0.339 454 F C 0.634 176.454 175.800 0.033 0.000 1.105 454 F CA -0.993 57.013 58.000 0.009 0.000 1.087 454 F CB 0.579 39.653 39.000 0.124 0.000 1.143 454 F HN -0.181 nan 8.300 nan 0.000 0.491 455 D N 2.555 123.071 120.400 0.194 0.000 2.443 455 D HA 0.326 4.970 4.640 0.006 0.000 0.221 455 D C 0.766 177.194 176.300 0.214 0.000 1.097 455 D CA -0.004 54.080 54.000 0.140 0.000 0.865 455 D CB 1.661 42.497 40.800 0.059 0.000 1.034 455 D HN 0.675 nan 8.370 nan 0.000 0.511 456 A N 4.532 127.470 122.820 0.198 0.000 1.972 456 A HA -0.209 4.115 4.320 0.006 0.000 0.219 456 A C 1.911 179.601 177.584 0.175 0.000 1.169 456 A CA 1.318 53.490 52.037 0.226 0.000 0.635 456 A CB -0.042 18.977 19.000 0.032 0.000 0.810 456 A HN 0.537 nan 8.150 nan 0.000 0.446 457 K N 0.174 120.635 120.400 0.101 0.000 2.057 457 K HA -0.071 4.253 4.320 0.006 0.000 0.206 457 K C 1.283 177.920 176.600 0.062 0.000 1.050 457 K CA 1.433 57.760 56.287 0.066 0.000 0.935 457 K CB -0.020 32.504 32.500 0.040 0.000 0.715 457 K HN 0.404 nan 8.250 nan 0.000 0.439 458 E N 0.581 120.819 120.200 0.064 0.000 2.481 458 E HA 0.093 4.447 4.350 0.006 0.000 0.198 458 E C -0.464 176.154 176.600 0.031 0.000 1.027 458 E CA -0.039 56.383 56.400 0.036 0.000 0.900 458 E CB 0.321 30.031 29.700 0.017 0.000 0.993 458 E HN 0.212 nan 8.360 nan 0.000 0.482 459 R N 1.235 121.779 120.500 0.072 0.000 3.251 459 R HA -0.142 4.202 4.340 0.006 0.000 0.249 459 R C -0.133 176.132 176.300 -0.058 0.000 0.949 459 R CA 1.115 57.213 56.100 -0.002 0.000 0.645 459 R CB -2.768 27.473 30.300 -0.098 0.000 1.065 459 R HN 0.234 nan 8.270 nan 0.000 0.452 460 T N -2.774 111.786 114.554 0.011 0.000 3.031 460 T HA 0.431 4.785 4.350 0.006 0.000 0.305 460 T C -0.226 174.435 174.700 -0.064 0.000 0.985 460 T CA -0.657 61.428 62.100 -0.025 0.000 1.008 460 T CB 1.846 70.690 68.868 -0.040 0.000 1.005 460 T HN 0.166 nan 8.240 nan 0.000 0.444 461 V N 4.158 123.978 119.914 -0.157 0.000 2.881 461 V HA 0.670 4.794 4.120 0.006 0.000 0.303 461 V C -0.114 175.665 176.094 -0.524 0.000 1.070 461 V CA 0.223 62.195 62.300 -0.546 0.000 1.074 461 V CB 1.573 32.711 31.823 -1.141 0.000 1.012 461 V HN 1.129 nan 8.190 nan 0.000 0.482 462 T N 7.269 121.460 114.554 -0.606 0.000 2.892 462 T HA 0.477 4.831 4.350 0.006 0.000 0.311 462 T C -0.718 173.697 174.700 -0.474 0.000 1.033 462 T CA -0.008 61.843 62.100 -0.416 0.000 0.991 462 T CB 0.298 69.028 68.868 -0.230 0.000 0.981 462 T HN 0.403 nan 8.240 nan 0.000 0.457 463 F N 1.844 121.683 119.950 -0.184 0.000 2.459 463 F HA 0.341 4.872 4.527 0.006 0.000 0.346 463 F C 0.926 176.630 175.800 -0.162 0.000 1.128 463 F CA -1.264 56.614 58.000 -0.204 0.000 1.268 463 F CB 0.236 39.161 39.000 -0.125 0.000 1.161 463 F HN 0.341 nan 8.300 nan 0.000 0.583 464 L N 2.891 124.122 121.223 0.012 0.000 2.737 464 L HA 0.085 4.429 4.340 0.006 0.000 0.279 464 L C 1.150 178.027 176.870 0.012 0.000 1.200 464 L CA 1.616 56.452 54.840 -0.007 0.000 0.952 464 L CB -0.649 41.397 42.059 -0.022 0.000 1.240 464 L HN 0.951 nan 8.230 nan 0.000 0.486 465 G N 1.601 110.402 108.800 0.001 0.000 2.254 465 G HA2 -0.323 3.640 3.960 0.006 0.000 0.225 465 G HA3 -0.323 3.640 3.960 0.006 0.000 0.225 465 G C 0.725 175.626 174.900 0.001 0.000 1.003 465 G CA 0.429 45.529 45.100 0.000 0.000 0.622 465 G HN 0.928 nan 8.290 nan 0.000 0.507 466 S N -0.827 114.879 115.700 0.010 0.000 2.929 466 S HA -0.218 4.256 4.470 0.006 0.000 0.271 466 S C 0.778 175.351 174.600 -0.046 0.000 1.295 466 S CA 2.225 60.409 58.200 -0.027 0.000 1.277 466 S CB -1.231 61.948 63.200 -0.036 0.000 1.557 466 S HN 1.155 nan 8.310 nan 0.000 0.666 467 K N 1.360 121.742 120.400 -0.030 0.000 2.504 467 K HA 0.087 4.410 4.320 0.006 0.000 0.278 467 K C 0.151 176.661 176.600 -0.150 0.000 1.025 467 K CA 0.642 56.869 56.287 -0.100 0.000 1.093 467 K CB 0.239 32.695 32.500 -0.073 0.000 0.873 467 K HN 0.164 nan 8.250 nan 0.000 0.483 468 K N 1.654 121.880 120.400 -0.291 0.000 2.221 468 K HA 0.384 4.708 4.320 0.006 0.000 0.243 468 K C -0.712 175.575 176.600 -0.523 0.000 0.968 468 K CA -0.356 55.764 56.287 -0.277 0.000 0.846 468 K CB 0.913 33.312 32.500 -0.170 0.000 1.141 468 K HN 0.376 nan 8.250 nan 0.000 0.434 469 Y N -0.708 119.583 120.300 -0.015 0.000 2.420 469 Y HA 0.526 5.079 4.550 0.006 0.000 0.099 469 Y C -0.412 175.476 175.900 -0.021 0.000 1.023 469 Y CA -0.400 57.710 58.100 0.016 0.000 1.758 469 Y CB 0.889 39.396 38.460 0.078 0.000 1.102 469 Y HN 0.499 nan 8.280 nan 0.000 0.246 470 S N -0.842 114.972 115.700 0.189 0.000 2.779 470 S HA 0.101 4.575 4.470 0.006 0.000 0.311 470 S C -0.210 174.386 174.600 -0.006 0.000 0.807 470 S CA -0.083 58.139 58.200 0.038 0.000 0.761 470 S CB -0.063 63.148 63.200 0.018 0.000 0.974 470 S HN 0.828 nan 8.310 nan 0.000 0.518 471 V N 0.814 120.638 119.914 -0.149 0.000 3.141 471 V HA 0.150 4.274 4.120 0.006 0.000 0.265 471 V C 1.306 177.280 176.094 -0.201 0.000 1.126 471 V CA 1.830 63.978 62.300 -0.254 0.000 1.141 471 V CB -0.523 30.879 31.823 -0.702 0.000 0.743 471 V HN 0.765 nan 8.190 nan 0.000 0.492 472 D N 1.188 121.499 120.400 -0.148 0.000 2.346 472 D HA -0.012 4.632 4.640 0.006 0.000 0.206 472 D C 1.577 177.876 176.300 -0.002 0.000 1.001 472 D CA 1.335 55.292 54.000 -0.072 0.000 0.871 472 D CB 0.202 40.958 40.800 -0.073 0.000 0.943 472 D HN 0.799 nan 8.370 nan 0.000 0.518 473 D N 0.248 120.657 120.400 0.016 0.000 2.269 473 D HA -0.044 4.599 4.640 0.006 0.000 0.220 473 D C 1.983 178.320 176.300 0.062 0.000 0.962 473 D CA 0.178 54.206 54.000 0.046 0.000 0.884 473 D CB -0.638 40.203 40.800 0.069 0.000 1.023 473 D HN 0.060 nan 8.370 nan 0.000 0.484 474 L N -0.242 121.024 121.223 0.072 0.000 2.395 474 L HA 0.010 4.353 4.340 0.006 0.000 0.218 474 L C 1.705 178.627 176.870 0.086 0.000 1.130 474 L CA 0.762 55.638 54.840 0.060 0.000 0.826 474 L CB -0.529 41.550 42.059 0.033 0.000 0.941 474 L HN 0.311 nan 8.230 nan 0.000 0.451 475 H N -0.588 118.463 119.070 -0.033 0.000 2.547 475 H HA 0.092 4.651 4.556 0.006 0.000 0.274 475 H C 1.109 176.418 175.328 -0.031 0.000 1.024 475 H CA -0.398 55.629 56.048 -0.036 0.000 1.155 475 H CB 0.576 30.319 29.762 -0.030 0.000 1.344 475 H HN 0.271 nan 8.280 nan 0.000 0.598 476 S N 0.286 115.999 115.700 0.021 0.000 2.298 476 S HA 0.037 4.511 4.470 0.006 0.000 0.245 476 S C 1.311 175.883 174.600 -0.047 0.000 1.230 476 S CA 0.279 58.461 58.200 -0.031 0.000 1.009 476 S CB 0.711 63.908 63.200 -0.005 0.000 1.019 476 S HN 0.566 nan 8.310 nan 0.000 0.459 477 M N -0.632 118.946 119.600 -0.036 0.000 2.925 477 M HA -0.192 4.291 4.480 0.006 0.000 0.187 477 M C 0.654 176.909 176.300 -0.074 0.000 0.634 477 M CA 2.256 57.540 55.300 -0.026 0.000 0.714 477 M CB -1.996 30.601 32.600 -0.004 0.000 2.568 477 M HN 1.508 nan 8.290 nan 0.000 0.281 478 G N -0.022 108.694 108.800 -0.140 0.000 2.182 478 G HA2 0.113 4.077 3.960 0.006 0.000 0.248 478 G HA3 0.113 4.077 3.960 0.006 0.000 0.248 478 G C 0.231 174.845 174.900 -0.477 0.000 1.042 478 G CA 0.587 45.535 45.100 -0.254 0.000 0.775 478 G HN 2.036 nan 8.290 nan 0.000 0.501 479 A N 0.402 123.041 122.820 -0.302 0.000 3.168 479 A HA 0.736 5.060 4.320 0.006 0.000 0.260 479 A C 1.927 179.335 177.584 -0.293 0.000 1.598 479 A CA 1.110 53.000 52.037 -0.246 0.000 1.285 479 A CB -0.666 18.312 19.000 -0.037 0.000 1.149 479 A HN 2.404 nan 8.150 nan 0.000 0.630 480 G N 0.971 109.403 108.800 -0.613 0.000 2.549 480 G HA2 -0.338 3.626 3.960 0.006 0.000 0.338 480 G HA3 -0.338 3.626 3.960 0.006 0.000 0.338 480 G C 0.295 175.099 174.900 -0.160 0.000 1.342 480 G CA 0.989 45.846 45.100 -0.404 0.000 0.935 480 G HN 0.546 nan 8.290 nan 0.000 0.534 481 D N -1.206 119.163 120.400 -0.051 0.000 2.500 481 D HA 0.284 4.928 4.640 0.006 0.000 0.217 481 D C 2.054 178.403 176.300 0.082 0.000 1.159 481 D CA -0.187 53.900 54.000 0.145 0.000 0.828 481 D CB 0.345 41.256 40.800 0.185 0.000 1.039 481 D HN 0.276 nan 8.370 nan 0.000 0.512 482 L N 0.660 121.807 121.223 -0.128 0.000 1.970 482 L HA -0.065 4.279 4.340 0.006 0.000 0.212 482 L C 1.538 178.447 176.870 0.064 0.000 1.071 482 L CA 1.890 56.573 54.840 -0.261 0.000 0.751 482 L CB -0.762 41.136 42.059 -0.268 0.000 0.889 482 L HN 0.132 nan 8.230 nan 0.000 0.432 483 L N 0.076 121.407 121.223 0.179 0.000 2.265 483 L HA -0.200 4.143 4.340 0.006 0.000 0.215 483 L C 2.445 179.402 176.870 0.144 0.000 1.117 483 L CA 1.185 56.172 54.840 0.245 0.000 0.782 483 L CB -0.811 41.451 42.059 0.339 0.000 0.914 483 L HN 0.600 nan 8.230 nan 0.000 0.441 484 N N -0.144 118.589 118.700 0.056 0.000 2.022 484 N HA -0.231 4.513 4.740 0.006 0.000 0.195 484 N C 1.944 177.462 175.510 0.013 0.000 1.063 484 N CA 1.890 54.883 53.050 -0.095 0.000 0.851 484 N CB -0.094 38.233 38.487 -0.267 0.000 1.050 484 N HN 0.079 nan 8.380 nan 0.000 0.425 485 S N 0.436 116.176 115.700 0.067 0.000 2.400 485 S HA -0.168 4.306 4.470 0.006 0.000 0.234 485 S C 2.088 176.723 174.600 0.059 0.000 1.049 485 S CA 1.496 59.759 58.200 0.105 0.000 1.039 485 S CB -0.286 63.048 63.200 0.223 0.000 0.856 485 S HN 0.379 nan 8.310 nan 0.000 0.465 486 M N -0.784 118.830 119.600 0.023 0.000 2.175 486 M HA -0.075 4.408 4.480 0.006 0.000 0.264 486 M C 1.783 177.824 176.300 -0.431 0.000 1.063 486 M CA 1.271 56.507 55.300 -0.106 0.000 1.119 486 M CB -0.296 32.307 32.600 0.007 0.000 1.377 486 M HN 0.431 nan 8.290 nan 0.000 0.415 487 F N 1.942 121.568 119.950 -0.540 0.000 1.997 487 F HA -0.280 4.251 4.527 0.006 0.000 0.296 487 F C 2.226 177.822 175.800 -0.341 0.000 1.160 487 F CA 2.166 59.812 58.000 -0.590 0.000 1.176 487 F CB -0.867 37.962 39.000 -0.284 0.000 0.964 487 F HN 0.186 nan 8.300 nan 0.000 0.484 488 E N -0.348 119.681 120.200 -0.285 0.000 2.136 488 E HA -0.357 3.997 4.350 0.006 0.000 0.208 488 E C 2.274 178.712 176.600 -0.269 0.000 1.035 488 E CA 2.120 58.338 56.400 -0.303 0.000 0.838 488 E CB -1.367 28.294 29.700 -0.064 0.000 0.748 488 E HN 0.567 nan 8.360 nan 0.000 0.459 489 F N 2.758 122.544 119.950 -0.274 0.000 2.113 489 F HA -0.201 4.330 4.527 0.006 0.000 0.297 489 F C 2.653 178.316 175.800 -0.229 0.000 1.103 489 F CA 2.016 59.898 58.000 -0.197 0.000 1.248 489 F CB -0.337 38.587 39.000 -0.125 0.000 0.999 489 F HN -0.008 nan 8.300 nan 0.000 0.475 490 S N -0.097 115.404 115.700 -0.332 0.000 2.387 490 S HA -0.219 4.254 4.470 0.006 0.000 0.226 490 S C 1.959 176.333 174.600 -0.376 0.000 1.026 490 S CA 0.963 58.961 58.200 -0.338 0.000 0.972 490 S CB -0.907 62.162 63.200 -0.218 0.000 0.814 490 S HN 0.747 nan 8.310 nan 0.000 0.477 491 E N 1.852 121.743 120.200 -0.515 0.000 2.208 491 E HA -0.123 4.230 4.350 0.006 0.000 0.193 491 E C 1.842 178.237 176.600 -0.342 0.000 0.988 491 E CA 0.782 56.926 56.400 -0.427 0.000 0.828 491 E CB -0.159 29.155 29.700 -0.643 0.000 0.763 491 E HN 0.529 nan 8.360 nan 0.000 0.478 492 K N 0.208 120.374 120.400 -0.391 0.000 2.062 492 K HA -0.084 4.240 4.320 0.006 0.000 0.205 492 K C 2.226 178.634 176.600 -0.321 0.000 1.051 492 K CA 1.025 57.118 56.287 -0.323 0.000 0.941 492 K CB -0.092 32.219 32.500 -0.315 0.000 0.719 492 K HN 0.114 nan 8.250 nan 0.000 0.440 493 L N 1.295 122.261 121.223 -0.427 0.000 2.217 493 L HA -0.076 4.267 4.340 0.006 0.000 0.211 493 L C 1.311 178.037 176.870 -0.240 0.000 1.107 493 L CA 1.561 56.166 54.840 -0.391 0.000 0.783 493 L CB -0.224 41.504 42.059 -0.551 0.000 0.919 493 L HN 0.084 nan 8.230 nan 0.000 0.442 494 N N -0.047 118.527 118.700 -0.210 0.000 2.250 494 N HA -0.009 4.735 4.740 0.006 0.000 0.181 494 N C 1.883 177.331 175.510 -0.104 0.000 1.017 494 N CA 1.268 54.247 53.050 -0.118 0.000 0.866 494 N CB -0.386 38.047 38.487 -0.090 0.000 0.985 494 N HN 0.447 nan 8.380 nan 0.000 0.429 495 A N 0.560 123.301 122.820 -0.133 0.000 1.948 495 A HA -0.116 4.208 4.320 0.006 0.000 0.220 495 A C 1.926 179.452 177.584 -0.096 0.000 1.177 495 A CA 1.084 53.058 52.037 -0.105 0.000 0.636 495 A CB -0.739 18.189 19.000 -0.121 0.000 0.815 495 A HN 0.187 nan 8.150 nan 0.000 0.449 496 L N -1.431 119.709 121.223 -0.138 0.000 2.349 496 L HA -0.154 4.190 4.340 0.006 0.000 0.220 496 L C 1.297 178.100 176.870 -0.111 0.000 1.130 496 L CA 1.728 56.472 54.840 -0.161 0.000 0.791 496 L CB -0.827 41.090 42.059 -0.238 0.000 0.918 496 L HN 0.604 nan 8.230 nan 0.000 0.444 497 Q N -0.764 119.003 119.800 -0.054 0.000 2.453 497 Q HA -0.218 4.126 4.340 0.006 0.000 0.294 497 Q C -0.136 175.903 176.000 0.067 0.000 1.295 497 Q CA 0.333 56.148 55.803 0.019 0.000 0.853 497 Q CB -1.213 27.562 28.738 0.062 0.000 1.193 497 Q HN 0.392 nan 8.270 nan 0.000 0.461 498 L N -0.557 120.663 121.223 -0.005 0.000 2.435 498 L HA 0.150 4.494 4.340 0.006 0.000 0.258 498 L C 1.196 178.130 176.870 0.106 0.000 1.257 498 L CA 0.728 55.589 54.840 0.034 0.000 0.823 498 L CB 0.112 42.164 42.059 -0.011 0.000 1.111 498 L HN 0.439 nan 8.230 nan 0.000 0.543 499 S N -1.573 114.205 115.700 0.131 0.000 2.767 499 S HA 0.215 4.689 4.470 0.006 0.000 0.300 499 S C 0.425 175.077 174.600 0.088 0.000 1.123 499 S CA -0.225 58.034 58.200 0.098 0.000 0.992 499 S CB 1.520 64.775 63.200 0.092 0.000 1.138 499 S HN 0.658 nan 8.310 nan 0.000 0.550 500 D N 0.758 121.201 120.400 0.073 0.000 2.103 500 D HA -0.202 4.441 4.640 0.006 0.000 0.190 500 D C 1.597 177.954 176.300 0.094 0.000 0.997 500 D CA 1.625 55.669 54.000 0.074 0.000 0.833 500 D CB -0.411 40.425 40.800 0.060 0.000 0.961 500 D HN 0.734 nan 8.370 nan 0.000 0.447 501 E N 0.435 120.688 120.200 0.089 0.000 2.118 501 E HA -0.241 4.113 4.350 0.006 0.000 0.195 501 E C 1.888 178.559 176.600 0.119 0.000 0.992 501 E CA 1.132 57.590 56.400 0.095 0.000 0.804 501 E CB 0.067 29.812 29.700 0.075 0.000 0.741 501 E HN 0.440 nan 8.360 nan 0.000 0.458 502 E N 0.055 120.329 120.200 0.123 0.000 2.008 502 E HA -0.182 4.172 4.350 0.006 0.000 0.191 502 E C 2.004 178.712 176.600 0.181 0.000 0.986 502 E CA 1.082 57.566 56.400 0.140 0.000 0.807 502 E CB -0.213 29.561 29.700 0.124 0.000 0.766 502 E HN 0.114 nan 8.360 nan 0.000 0.450 503 M N 1.125 120.821 119.600 0.161 0.000 2.192 503 M HA -0.209 4.275 4.480 0.006 0.000 0.259 503 M C 2.140 178.572 176.300 0.219 0.000 1.071 503 M CA 1.705 57.126 55.300 0.202 0.000 1.082 503 M CB -0.250 32.428 32.600 0.130 0.000 1.373 503 M HN 0.067 nan 8.290 nan 0.000 0.408 504 S N -1.334 114.483 115.700 0.195 0.000 2.486 504 S HA 0.065 4.539 4.470 0.006 0.000 0.220 504 S C 1.831 176.622 174.600 0.317 0.000 1.011 504 S CA 0.245 58.598 58.200 0.254 0.000 0.921 504 S CB -0.248 63.121 63.200 0.282 0.000 0.785 504 S HN 0.602 nan 8.310 nan 0.000 0.517 505 L N 0.158 121.524 121.223 0.238 0.000 2.095 505 L HA 0.125 4.469 4.340 0.006 0.000 0.204 505 L C 2.271 179.287 176.870 0.244 0.000 1.080 505 L CA 1.190 56.152 54.840 0.203 0.000 0.759 505 L CB -0.455 41.706 42.059 0.170 0.000 0.914 505 L HN 0.423 nan 8.230 nan 0.000 0.439 506 F N 0.747 120.761 119.950 0.105 0.000 2.120 506 F HA -0.267 4.264 4.527 0.007 0.000 0.300 506 F C 2.299 178.155 175.800 0.093 0.000 1.095 506 F CA 2.159 60.208 58.000 0.082 0.000 1.249 506 F CB -0.835 38.196 39.000 0.051 0.000 0.995 506 F HN -0.014 nan 8.300 nan 0.000 0.480 507 T N 0.804 115.324 114.554 -0.056 0.000 2.867 507 T HA -0.056 4.298 4.350 0.006 0.000 0.268 507 T C 2.280 177.019 174.700 0.066 0.000 1.057 507 T CA 1.180 63.205 62.100 -0.126 0.000 1.136 507 T CB -0.802 68.040 68.868 -0.042 0.000 0.874 507 T HN 0.365 nan 8.240 nan 0.000 0.466 508 A N 1.345 124.266 122.820 0.168 0.000 1.851 508 A HA -0.083 4.241 4.320 0.006 0.000 0.216 508 A C 2.554 180.165 177.584 0.045 0.000 1.195 508 A CA 1.543 53.629 52.037 0.081 0.000 0.622 508 A CB -1.202 17.811 19.000 0.021 0.000 0.831 508 A HN 0.333 nan 8.150 nan 0.000 0.444 509 V N -0.249 119.698 119.914 0.054 0.000 2.546 509 V HA -0.235 3.888 4.120 0.006 0.000 0.254 509 V C 2.456 178.553 176.094 0.006 0.000 1.076 509 V CA 1.979 64.316 62.300 0.061 0.000 1.087 509 V CB -0.636 31.266 31.823 0.131 0.000 0.674 509 V HN 0.384 nan 8.190 nan 0.000 0.470 510 V N -0.852 119.008 119.914 -0.090 0.000 2.591 510 V HA -0.094 4.030 4.120 0.006 0.000 0.249 510 V C 2.119 178.177 176.094 -0.060 0.000 1.053 510 V CA 1.380 63.595 62.300 -0.142 0.000 1.068 510 V CB -0.038 31.581 31.823 -0.339 0.000 0.689 510 V HN 0.494 nan 8.190 nan 0.000 0.462 511 L N 0.348 121.559 121.223 -0.020 0.000 2.095 511 L HA 0.044 4.388 4.340 0.006 0.000 0.204 511 L C 2.126 179.041 176.870 0.075 0.000 1.080 511 L CA 1.922 56.775 54.840 0.021 0.000 0.759 511 L CB -0.334 41.735 42.059 0.018 0.000 0.914 511 L HN 0.185 nan 8.230 nan 0.000 0.439 512 V N -1.153 118.815 119.914 0.091 0.000 3.510 512 V HA 0.004 4.128 4.120 0.006 0.000 0.270 512 V C 1.964 178.102 176.094 0.073 0.000 1.201 512 V CA 1.142 63.513 62.300 0.120 0.000 1.166 512 V CB -0.631 31.268 31.823 0.126 0.000 0.825 512 V HN 0.400 nan 8.190 nan 0.000 0.484 513 S N -0.005 115.724 115.700 0.049 0.000 2.540 513 S HA 0.417 4.891 4.470 0.006 0.000 0.218 513 S C 1.214 175.831 174.600 0.028 0.000 0.977 513 S CA 0.256 58.477 58.200 0.035 0.000 0.918 513 S CB 0.119 63.334 63.200 0.025 0.000 0.806 513 S HN 0.589 nan 8.310 nan 0.000 0.496 514 A N 2.295 125.135 122.820 0.033 0.000 2.520 514 A HA 0.110 4.434 4.320 0.006 0.000 0.235 514 A C 0.352 177.952 177.584 0.027 0.000 1.065 514 A CA -0.225 51.829 52.037 0.028 0.000 0.764 514 A CB -0.050 18.973 19.000 0.038 0.000 1.002 514 A HN 0.290 nan 8.150 nan 0.000 0.502 515 D N 0.583 120.994 120.400 0.019 0.000 2.772 515 D HA -0.074 4.570 4.640 0.006 0.000 0.227 515 D C 1.030 177.341 176.300 0.019 0.000 1.114 515 D CA 0.459 54.468 54.000 0.015 0.000 0.832 515 D CB 0.390 41.195 40.800 0.009 0.000 1.154 515 D HN 0.458 nan 8.370 nan 0.000 0.514 516 R N 2.052 122.564 120.500 0.020 0.000 2.236 516 R HA -0.065 4.278 4.340 0.006 0.000 0.208 516 R C 2.220 178.536 176.300 0.027 0.000 1.036 516 R CA 0.774 56.889 56.100 0.024 0.000 1.001 516 R CB -0.492 29.821 30.300 0.022 0.000 0.896 516 R HN 0.496 nan 8.270 nan 0.000 0.464 517 S N -0.089 115.624 115.700 0.021 0.000 2.390 517 S HA -0.209 4.265 4.470 0.006 0.000 0.234 517 S C 1.794 176.416 174.600 0.036 0.000 1.063 517 S CA 1.781 59.994 58.200 0.022 0.000 1.108 517 S CB -0.521 62.687 63.200 0.013 0.000 0.975 517 S HN 0.508 nan 8.310 nan 0.000 0.442 518 G N -0.118 108.705 108.800 0.039 0.000 3.181 518 G HA2 0.391 4.355 3.960 0.006 0.000 0.219 518 G HA3 0.391 4.355 3.960 0.006 0.000 0.219 518 G C 0.124 175.110 174.900 0.142 0.000 1.182 518 G CA -0.326 44.813 45.100 0.065 0.000 0.791 518 G HN 0.497 nan 8.290 nan 0.000 0.537 519 I N 0.005 120.642 120.570 0.113 0.000 2.359 519 I HA 0.272 4.446 4.170 0.006 0.000 0.294 519 I C 1.119 177.301 176.117 0.107 0.000 0.987 519 I CA -0.473 60.910 61.300 0.137 0.000 1.225 519 I CB 2.229 40.269 38.000 0.067 0.000 1.366 519 I HN 0.049 nan 8.210 nan 0.000 0.466 520 E N 3.330 123.598 120.200 0.113 0.000 2.004 520 E HA -0.095 4.258 4.350 0.006 0.000 0.193 520 E C 0.470 177.064 176.600 -0.011 0.000 0.985 520 E CA 1.037 57.420 56.400 -0.028 0.000 0.832 520 E CB 0.126 29.747 29.700 -0.132 0.000 0.787 520 E HN 0.401 nan 8.360 nan 0.000 0.466 521 N N 0.374 119.071 118.700 -0.005 0.000 2.663 521 N HA 0.027 4.771 4.740 0.006 0.000 0.250 521 N C 0.155 175.664 175.510 -0.002 0.000 1.129 521 N CA 0.025 53.069 53.050 -0.011 0.000 0.995 521 N CB 0.962 39.437 38.487 -0.021 0.000 1.324 521 N HN -0.049 nan 8.380 nan 0.000 0.512 522 V N 2.469 122.385 119.914 0.003 0.000 2.453 522 V HA -0.157 3.967 4.120 0.006 0.000 0.247 522 V C 1.793 177.890 176.094 0.005 0.000 1.048 522 V CA 1.126 63.431 62.300 0.008 0.000 1.049 522 V CB -0.375 31.454 31.823 0.011 0.000 0.672 522 V HN 0.542 nan 8.190 nan 0.000 0.457 523 N N 0.623 119.323 118.700 0.001 0.000 2.364 523 N HA -0.125 4.619 4.740 0.006 0.000 0.183 523 N C 2.077 177.586 175.510 -0.001 0.000 1.022 523 N CA 1.556 54.606 53.050 0.001 0.000 0.883 523 N CB -0.193 38.293 38.487 -0.001 0.000 0.965 523 N HN 0.665 nan 8.380 nan 0.000 0.438 524 S N -1.192 114.503 115.700 -0.008 0.000 2.388 524 S HA 0.025 4.498 4.470 0.006 0.000 0.223 524 S C 2.011 176.603 174.600 -0.014 0.000 1.034 524 S CA 0.485 58.676 58.200 -0.015 0.000 0.963 524 S CB -0.584 62.600 63.200 -0.028 0.000 0.827 524 S HN 0.005 nan 8.310 nan 0.000 0.481 525 V N 2.137 122.044 119.914 -0.011 0.000 2.667 525 V HA -0.032 4.092 4.120 0.006 0.000 0.252 525 V C 2.384 178.488 176.094 0.017 0.000 1.065 525 V CA 1.797 64.096 62.300 -0.003 0.000 1.083 525 V CB -0.644 31.179 31.823 0.001 0.000 0.692 525 V HN 0.540 nan 8.190 nan 0.000 0.468 526 E N -0.233 119.977 120.200 0.016 0.000 2.299 526 E HA 0.029 4.383 4.350 0.006 0.000 0.193 526 E C 2.254 178.869 176.600 0.026 0.000 0.998 526 E CA 0.825 57.240 56.400 0.025 0.000 0.851 526 E CB -0.188 29.525 29.700 0.022 0.000 0.795 526 E HN 0.595 nan 8.360 nan 0.000 0.492 527 A N 1.120 123.951 122.820 0.018 0.000 1.902 527 A HA -0.173 4.151 4.320 0.006 0.000 0.217 527 A C 2.098 179.697 177.584 0.026 0.000 1.181 527 A CA 1.063 53.111 52.037 0.018 0.000 0.623 527 A CB -0.402 18.603 19.000 0.009 0.000 0.818 527 A HN 0.252 nan 8.150 nan 0.000 0.443 528 L N 0.464 121.703 121.223 0.027 0.000 2.044 528 L HA -0.164 4.180 4.340 0.006 0.000 0.205 528 L C 2.723 179.626 176.870 0.056 0.000 1.075 528 L CA 2.688 57.551 54.840 0.039 0.000 0.747 528 L CB -1.124 40.956 42.059 0.036 0.000 0.903 528 L HN 0.684 nan 8.230 nan 0.000 0.435 529 Q N -0.922 118.913 119.800 0.059 0.000 2.096 529 Q HA -0.233 4.110 4.340 0.006 0.000 0.204 529 Q C 1.823 177.869 176.000 0.076 0.000 0.982 529 Q CA 2.172 58.016 55.803 0.070 0.000 0.850 529 Q CB -0.766 28.011 28.738 0.064 0.000 0.901 529 Q HN 0.615 nan 8.270 nan 0.000 0.422 530 E N 0.130 120.369 120.200 0.065 0.000 2.204 530 E HA -0.102 4.252 4.350 0.006 0.000 0.194 530 E C 1.745 178.384 176.600 0.065 0.000 0.989 530 E CA 1.372 57.813 56.400 0.068 0.000 0.824 530 E CB 0.108 29.839 29.700 0.052 0.000 0.756 530 E HN 0.462 nan 8.360 nan 0.000 0.477 531 T N 1.199 115.786 114.554 0.056 0.000 2.814 531 T HA -0.002 4.351 4.350 0.006 0.000 0.254 531 T C 1.922 176.658 174.700 0.060 0.000 1.037 531 T CA 0.449 62.578 62.100 0.049 0.000 1.143 531 T CB -0.075 68.815 68.868 0.037 0.000 0.866 531 T HN 0.078 nan 8.240 nan 0.000 0.431 532 L N 0.427 121.690 121.223 0.068 0.000 2.261 532 L HA -0.013 4.331 4.340 0.006 0.000 0.216 532 L C 2.167 179.106 176.870 0.114 0.000 1.114 532 L CA 1.048 55.936 54.840 0.080 0.000 0.777 532 L CB -0.502 41.604 42.059 0.079 0.000 0.910 532 L HN 0.244 nan 8.230 nan 0.000 0.440 533 I N -1.104 119.544 120.570 0.129 0.000 3.578 533 I HA -0.103 4.071 4.170 0.006 0.000 0.295 533 I C 2.529 178.751 176.117 0.176 0.000 1.280 533 I CA 0.408 61.824 61.300 0.194 0.000 1.347 533 I CB -0.047 38.067 38.000 0.189 0.000 1.051 533 I HN 0.127 nan 8.210 nan 0.000 0.460 534 R N 0.301 120.859 120.500 0.096 0.000 2.054 534 R HA -0.013 4.331 4.340 0.006 0.000 0.223 534 R C 2.429 178.739 176.300 0.016 0.000 1.176 534 R CA 1.335 57.459 56.100 0.039 0.000 0.934 534 R CB -0.544 29.773 30.300 0.028 0.000 0.828 534 R HN 0.298 nan 8.270 nan 0.000 0.441 535 A N 1.138 123.979 122.820 0.035 0.000 1.971 535 A HA -0.232 4.092 4.320 0.006 0.000 0.222 535 A C 2.029 179.642 177.584 0.049 0.000 1.182 535 A CA 1.627 53.685 52.037 0.035 0.000 0.649 535 A CB -0.643 18.385 19.000 0.046 0.000 0.818 535 A HN 0.335 nan 8.150 nan 0.000 0.458 536 L N -1.151 120.132 121.223 0.100 0.000 2.291 536 L HA -0.010 4.334 4.340 0.006 0.000 0.214 536 L C 2.363 179.284 176.870 0.085 0.000 1.120 536 L CA 1.471 56.406 54.840 0.158 0.000 0.799 536 L CB -0.379 41.847 42.059 0.278 0.000 0.925 536 L HN 0.301 nan 8.230 nan 0.000 0.446 537 R N -0.804 119.622 120.500 -0.123 0.000 2.073 537 R HA -0.092 4.252 4.340 0.006 0.000 0.229 537 R C 2.235 178.349 176.300 -0.310 0.000 1.120 537 R CA 1.737 57.477 56.100 -0.600 0.000 0.967 537 R CB -0.541 29.308 30.300 -0.752 0.000 0.862 537 R HN 0.586 nan 8.270 nan 0.000 0.436 538 T N -0.565 113.895 114.554 -0.157 0.000 2.985 538 T HA -0.092 4.261 4.350 0.006 0.000 0.266 538 T C 1.915 176.592 174.700 -0.038 0.000 1.076 538 T CA 0.699 62.742 62.100 -0.094 0.000 1.135 538 T CB -0.103 68.728 68.868 -0.061 0.000 0.890 538 T HN 0.116 nan 8.240 nan 0.000 0.480 539 L N 0.770 121.990 121.223 -0.005 0.000 2.056 539 L HA 0.317 4.661 4.340 0.006 0.000 0.207 539 L C 2.192 179.112 176.870 0.083 0.000 1.078 539 L CA 1.467 56.331 54.840 0.040 0.000 0.749 539 L CB -0.617 41.480 42.059 0.063 0.000 0.901 539 L HN 0.354 nan 8.230 nan 0.000 0.433 540 I N -1.500 119.126 120.570 0.093 0.000 2.617 540 I HA -0.216 3.958 4.170 0.006 0.000 0.256 540 I C 2.388 178.586 176.117 0.134 0.000 1.167 540 I CA 0.923 62.321 61.300 0.164 0.000 1.469 540 I CB -0.211 37.846 38.000 0.095 0.000 1.098 540 I HN 0.269 nan 8.210 nan 0.000 0.436 541 M N 0.093 119.708 119.600 0.024 0.000 2.236 541 M HA -0.144 4.340 4.480 0.006 0.000 0.266 541 M C 2.335 178.640 176.300 0.008 0.000 1.070 541 M CA 1.386 56.686 55.300 -0.001 0.000 1.137 541 M CB -0.102 32.460 32.600 -0.063 0.000 1.378 541 M HN 0.118 nan 8.290 nan 0.000 0.426 542 K N 0.732 121.135 120.400 0.005 0.000 1.967 542 K HA -0.156 4.168 4.320 0.006 0.000 0.212 542 K C 1.321 177.908 176.600 -0.022 0.000 1.044 542 K CA 2.020 58.303 56.287 -0.007 0.000 0.942 542 K CB -0.104 32.394 32.500 -0.004 0.000 0.726 542 K HN 0.351 nan 8.250 nan 0.000 0.440 543 N N -0.770 117.919 118.700 -0.020 0.000 2.331 543 N HA -0.070 4.674 4.740 0.006 0.000 0.180 543 N C -0.084 175.214 175.510 -0.352 0.000 1.019 543 N CA 0.503 53.463 53.050 -0.150 0.000 0.881 543 N CB 0.176 38.596 38.487 -0.113 0.000 0.972 543 N HN 0.252 nan 8.380 nan 0.000 0.435 544 H N -0.478 118.586 119.070 -0.009 0.000 2.360 544 H HA 0.188 4.748 4.556 0.006 0.000 0.233 544 H C -1.943 173.378 175.328 -0.012 0.000 1.473 544 H CA -1.515 54.528 56.048 -0.010 0.000 1.352 544 H CB 1.260 31.018 29.762 -0.008 0.000 1.493 544 H HN 0.200 nan 8.280 nan 0.000 0.533 545 P HA -0.109 nan 4.420 nan 0.000 0.213 545 P C 0.999 178.313 177.300 0.023 0.000 1.170 545 P CA 0.973 64.084 63.100 0.017 0.000 0.889 545 P CB 0.501 32.196 31.700 -0.008 0.000 0.782 546 N N -0.259 118.453 118.700 0.020 0.000 2.455 546 N HA 0.054 4.797 4.740 0.006 0.000 0.258 546 N C -0.134 175.395 175.510 0.032 0.000 1.158 546 N CA 0.339 53.401 53.050 0.019 0.000 0.893 546 N CB -0.113 38.379 38.487 0.009 0.000 1.173 546 N HN 0.137 nan 8.380 nan 0.000 0.503 547 E N -0.945 119.290 120.200 0.058 0.000 2.810 547 E HA 0.313 4.666 4.350 0.006 0.000 0.214 547 E C 1.344 177.981 176.600 0.061 0.000 0.980 547 E CA -0.234 56.211 56.400 0.076 0.000 1.159 547 E CB 0.458 30.253 29.700 0.158 0.000 1.047 547 E HN 0.172 nan 8.360 nan 0.000 0.484 548 A N 1.113 123.964 122.820 0.051 0.000 1.923 548 A HA -0.380 3.944 4.320 0.006 0.000 0.222 548 A C 2.252 179.872 177.584 0.060 0.000 1.258 548 A CA 2.724 54.791 52.037 0.050 0.000 0.670 548 A CB -1.148 17.874 19.000 0.036 0.000 0.834 548 A HN 0.424 nan 8.150 nan 0.000 0.470 549 S N 0.088 115.807 115.700 0.030 0.000 2.402 549 S HA -0.217 4.257 4.470 0.006 0.000 0.233 549 S C 1.760 176.348 174.600 -0.020 0.000 1.030 549 S CA 1.595 59.802 58.200 0.012 0.000 1.003 549 S CB -1.003 62.190 63.200 -0.012 0.000 0.813 549 S HN 0.517 nan 8.310 nan 0.000 0.477 550 I N 0.814 121.350 120.570 -0.056 0.000 2.290 550 I HA -0.240 3.934 4.170 0.006 0.000 0.253 550 I C 2.250 178.299 176.117 -0.113 0.000 1.112 550 I CA 2.037 63.252 61.300 -0.141 0.000 1.377 550 I CB -0.448 37.398 38.000 -0.256 0.000 1.060 550 I HN 0.344 nan 8.210 nan 0.000 0.428 551 F N 0.940 120.804 119.950 -0.143 0.000 2.051 551 F HA -0.264 4.266 4.527 0.006 0.000 0.296 551 F C 2.597 178.341 175.800 -0.094 0.000 1.122 551 F CA 2.085 60.017 58.000 -0.113 0.000 1.201 551 F CB -0.281 38.684 39.000 -0.058 0.000 0.978 551 F HN -0.143 nan 8.300 nan 0.000 0.472 552 T N 0.285 114.700 114.554 -0.231 0.000 2.985 552 T HA -0.102 4.252 4.350 0.006 0.000 0.266 552 T C 1.787 176.350 174.700 -0.229 0.000 1.076 552 T CA 0.820 62.745 62.100 -0.291 0.000 1.135 552 T CB -0.175 68.650 68.868 -0.071 0.000 0.890 552 T HN 0.173 nan 8.240 nan 0.000 0.480 553 K N 0.622 120.911 120.400 -0.184 0.000 2.442 553 K HA 0.099 4.422 4.320 0.006 0.000 0.198 553 K C 1.750 178.219 176.600 -0.217 0.000 1.044 553 K CA 0.620 56.807 56.287 -0.168 0.000 0.948 553 K CB -0.042 32.365 32.500 -0.156 0.000 0.762 553 K HN 0.360 nan 8.250 nan 0.000 0.472 554 L N 0.082 121.119 121.223 -0.311 0.000 2.298 554 L HA -0.006 4.338 4.340 0.006 0.000 0.209 554 L C 1.947 178.725 176.870 -0.153 0.000 1.084 554 L CA 0.351 54.963 54.840 -0.380 0.000 0.816 554 L CB -0.017 41.672 42.059 -0.616 0.000 0.967 554 L HN 0.148 nan 8.230 nan 0.000 0.460 555 L N -0.378 120.699 121.223 -0.243 0.000 2.376 555 L HA -0.133 4.211 4.340 0.006 0.000 0.219 555 L C 2.171 179.010 176.870 -0.052 0.000 1.133 555 L CA 0.818 55.568 54.840 -0.150 0.000 0.816 555 L CB -0.044 41.863 42.059 -0.253 0.000 0.933 555 L HN 0.317 nan 8.230 nan 0.000 0.449 556 L N -0.934 120.255 121.223 -0.057 0.000 2.307 556 L HA -0.053 4.291 4.340 0.006 0.000 0.211 556 L C 2.389 179.289 176.870 0.050 0.000 1.099 556 L CA 0.401 55.234 54.840 -0.012 0.000 0.816 556 L CB -0.240 41.800 42.059 -0.032 0.000 0.952 556 L HN 0.027 nan 8.230 nan 0.000 0.455 557 K N 0.333 120.788 120.400 0.092 0.000 2.211 557 K HA -0.105 4.219 4.320 0.006 0.000 0.204 557 K C 1.998 178.742 176.600 0.240 0.000 1.047 557 K CA 1.192 57.626 56.287 0.245 0.000 0.935 557 K CB -0.407 32.316 32.500 0.373 0.000 0.728 557 K HN 0.328 nan 8.250 nan 0.000 0.452 558 L N 1.062 122.381 121.223 0.160 0.000 2.005 558 L HA -0.136 4.208 4.340 0.006 0.000 0.207 558 L C -0.537 176.363 176.870 0.049 0.000 1.072 558 L CA 1.383 56.282 54.840 0.099 0.000 0.744 558 L CB -1.380 40.726 42.059 0.078 0.000 0.895 558 L HN 0.102 nan 8.230 nan 0.000 0.433 559 P HA -0.108 nan 4.420 nan 0.000 0.220 559 P C 0.636 177.948 177.300 0.019 0.000 1.152 559 P CA 1.208 64.322 63.100 0.023 0.000 0.812 559 P CB -0.009 31.703 31.700 0.019 0.000 0.792 560 D N 0.224 120.648 120.400 0.041 0.000 2.133 560 D HA -0.129 4.515 4.640 0.006 0.000 0.195 560 D C 2.134 178.413 176.300 -0.034 0.000 0.997 560 D CA 1.036 55.059 54.000 0.038 0.000 0.840 560 D CB -0.852 40.019 40.800 0.118 0.000 0.947 560 D HN 0.194 nan 8.370 nan 0.000 0.452 561 L N -0.018 121.167 121.223 -0.064 0.000 2.109 561 L HA -0.100 4.244 4.340 0.006 0.000 0.207 561 L C 2.418 179.256 176.870 -0.053 0.000 1.086 561 L CA 0.460 55.197 54.840 -0.171 0.000 0.760 561 L CB -0.198 41.743 42.059 -0.196 0.000 0.910 561 L HN -0.080 nan 8.230 nan 0.000 0.437 562 R N 0.172 120.662 120.500 -0.017 0.000 2.113 562 R HA -0.184 4.160 4.340 0.006 0.000 0.244 562 R C 2.430 178.734 176.300 0.006 0.000 1.142 562 R CA 2.114 58.216 56.100 0.003 0.000 0.953 562 R CB -0.913 29.389 30.300 0.004 0.000 0.860 562 R HN 0.180 nan 8.270 nan 0.000 0.438 563 S N -0.241 115.456 115.700 -0.005 0.000 2.371 563 S HA 0.064 4.537 4.470 0.006 0.000 0.224 563 S C 1.860 176.449 174.600 -0.018 0.000 1.029 563 S CA 0.875 59.064 58.200 -0.018 0.000 0.978 563 S CB -0.157 63.032 63.200 -0.018 0.000 0.833 563 S HN 0.248 nan 8.310 nan 0.000 0.466 564 L N 1.572 122.803 121.223 0.012 0.000 2.013 564 L HA -0.221 4.123 4.340 0.006 0.000 0.212 564 L C 2.337 179.366 176.870 0.264 0.000 1.073 564 L CA 1.466 56.368 54.840 0.103 0.000 0.753 564 L CB -0.705 41.383 42.059 0.048 0.000 0.890 564 L HN 0.440 nan 8.230 nan 0.000 0.432 565 N N -0.028 118.840 118.700 0.281 0.000 2.025 565 N HA -0.200 4.543 4.740 0.006 0.000 0.194 565 N C 1.230 176.690 175.510 -0.083 0.000 1.044 565 N CA 1.366 54.547 53.050 0.218 0.000 0.851 565 N CB 0.079 38.695 38.487 0.215 0.000 1.036 565 N HN 0.291 nan 8.380 nan 0.000 0.422 566 N N 0.073 118.745 118.700 -0.047 0.000 2.501 566 N HA -0.048 4.696 4.740 0.006 0.000 0.195 566 N C 0.714 176.163 175.510 -0.101 0.000 1.213 566 N CA 0.470 53.473 53.050 -0.078 0.000 0.864 566 N CB 0.254 38.712 38.487 -0.049 0.000 0.999 566 N HN 0.456 nan 8.380 nan 0.000 0.454 567 M N -1.223 118.297 119.600 -0.134 0.000 2.777 567 M HA 0.125 4.609 4.480 0.006 0.000 0.244 567 M C 0.501 176.665 176.300 -0.227 0.000 1.457 567 M CA 0.714 55.866 55.300 -0.247 0.000 1.174 567 M CB 0.566 32.907 32.600 -0.431 0.000 1.321 567 M HN -0.013 nan 8.290 nan 0.000 0.546 568 H N -1.281 117.792 119.070 0.005 0.000 2.923 568 H HA 0.395 4.954 4.556 0.006 0.000 0.268 568 H C 1.672 176.902 175.328 -0.162 0.000 1.148 568 H CA 0.624 56.708 56.048 0.060 0.000 1.146 568 H CB 0.231 30.167 29.762 0.291 0.000 1.607 568 H HN 0.326 nan 8.280 nan 0.000 0.566 569 S N 0.212 115.677 115.700 -0.393 0.000 2.371 569 S HA -0.113 4.360 4.470 0.006 0.000 0.224 569 S C 1.784 176.211 174.600 -0.289 0.000 1.029 569 S CA 0.648 58.387 58.200 -0.768 0.000 0.978 569 S CB 0.058 62.815 63.200 -0.739 0.000 0.833 569 S HN 0.339 nan 8.310 nan 0.000 0.466 570 E N 1.635 121.763 120.200 -0.121 0.000 2.197 570 E HA -0.250 4.104 4.350 0.006 0.000 0.205 570 E C 1.303 177.941 176.600 0.063 0.000 1.029 570 E CA 1.803 58.191 56.400 -0.021 0.000 0.828 570 E CB -0.221 29.488 29.700 0.014 0.000 0.737 570 E HN 0.824 nan 8.360 nan 0.000 0.464 571 E N -0.846 119.435 120.200 0.136 0.000 2.465 571 E HA 0.156 4.509 4.350 0.006 0.000 0.195 571 E C 1.196 178.016 176.600 0.367 0.000 1.028 571 E CA -0.053 56.527 56.400 0.301 0.000 0.899 571 E CB 0.538 30.446 29.700 0.346 0.000 1.032 571 E HN 0.168 nan 8.360 nan 0.000 0.468 572 L N -0.731 120.543 121.223 0.085 0.000 3.327 572 L HA 0.184 4.527 4.340 0.006 0.000 0.168 572 L C 1.641 178.163 176.870 -0.581 0.000 1.196 572 L CA -0.199 54.469 54.840 -0.288 0.000 0.848 572 L CB -0.307 41.653 42.059 -0.164 0.000 1.459 572 L HN 0.067 nan 8.230 nan 0.000 0.574 573 L N 1.369 122.349 121.223 -0.405 0.000 2.187 573 L HA -0.030 4.314 4.340 0.006 0.000 0.213 573 L C 1.533 178.372 176.870 -0.052 0.000 1.100 573 L CA 0.937 55.589 54.840 -0.313 0.000 0.765 573 L CB -0.321 41.632 42.059 -0.176 0.000 0.904 573 L HN 0.279 nan 8.230 nan 0.000 0.437 574 A N -1.259 121.597 122.820 0.059 0.000 2.993 574 A HA 0.036 4.360 4.320 0.006 0.000 0.281 574 A C 0.519 178.384 177.584 0.468 0.000 1.847 574 A CA 0.285 52.434 52.037 0.185 0.000 1.470 574 A CB -0.954 18.126 19.000 0.134 0.000 1.028 574 A HN 0.391 nan 8.150 nan 0.000 0.604 575 F N -0.226 119.739 119.950 0.026 0.000 2.784 575 F HA 0.295 4.825 4.527 0.006 0.000 0.316 575 F C 1.246 177.070 175.800 0.040 0.000 1.026 575 F CA 0.269 58.305 58.000 0.061 0.000 1.188 575 F CB 0.318 39.401 39.000 0.139 0.000 0.999 575 F HN 0.266 nan 8.300 nan 0.000 0.605 576 K N 0.000 120.518 120.400 0.197 0.000 2.780 576 K HA 0.000 4.324 4.320 0.006 0.000 0.191 576 K CA 0.000 56.350 56.287 0.104 0.000 0.838 576 K CB 0.000 32.558 32.500 0.096 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543