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 1qhv_1_A DATA FIRST_RESID 388 DATA SEQUENCE AITIGNKNDD KLTLWTTPDP SPNCRIHSDN DCKFTLVLTK CGSQVLATVA DATA SEQUENCE ALAVSGDLSS MTGTVASVSI FLRFDQNGVL MENSSLKKHY WNFRNGNSTN DATA SEQUENCE ANPYTNAVGF MPNLLAYPKT QSQTAKNNIV SQVYLHGDKT KPMILTITLN DATA SEQUENCE GTSESTETSE VSTYSMSFTW SWESGKYTTE TFATNSYTFS YIAQE 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 388 A HA 0.000 nan 4.320 nan 0.000 0.244 388 A C 0.000 177.582 177.584 -0.003 0.000 1.274 388 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 388 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 389 I N 1.919 122.487 120.570 -0.003 0.000 2.476 389 I HA 0.362 4.533 4.170 0.003 0.000 0.281 389 I C -0.381 175.734 176.117 -0.003 0.000 1.040 389 I CA -0.265 61.033 61.300 -0.004 0.000 1.094 389 I CB 2.269 40.267 38.000 -0.004 0.000 1.219 389 I HN 0.590 nan 8.210 nan 0.000 0.450 390 T N 7.183 121.734 114.554 -0.004 0.000 2.749 390 T HA 0.608 4.959 4.350 0.003 0.000 0.287 390 T C -0.032 174.665 174.700 -0.005 0.000 0.970 390 T CA -0.332 61.766 62.100 -0.004 0.000 0.980 390 T CB 0.864 69.730 68.868 -0.003 0.000 0.924 390 T HN 0.458 nan 8.240 nan 0.000 0.456 391 I N -1.112 119.456 120.570 -0.005 0.000 2.750 391 I HA 0.819 4.991 4.170 0.003 0.000 0.308 391 I C 0.847 176.960 176.117 -0.006 0.000 1.016 391 I CA -1.016 60.280 61.300 -0.006 0.000 1.098 391 I CB 1.444 39.441 38.000 -0.006 0.000 1.279 391 I HN 0.742 nan 8.210 nan 0.000 0.454 392 G N 3.427 112.222 108.800 -0.009 0.000 2.246 392 G HA2 -0.278 3.683 3.960 0.003 0.000 0.273 392 G HA3 -0.278 3.683 3.960 0.003 0.000 0.273 392 G C -0.071 174.824 174.900 -0.009 0.000 1.055 392 G CA 0.497 45.592 45.100 -0.009 0.000 0.851 392 G HN 1.103 nan 8.290 nan 0.000 0.500 393 N N -0.645 118.049 118.700 -0.010 0.000 2.538 393 N HA 0.263 5.004 4.740 0.003 0.000 0.291 393 N C -0.313 175.189 175.510 -0.013 0.000 1.323 393 N CA -0.433 52.611 53.050 -0.009 0.000 0.934 393 N CB 0.665 39.148 38.487 -0.007 0.000 1.255 393 N HN 0.198 nan 8.380 nan 0.000 0.509 394 K N 0.985 121.375 120.400 -0.018 0.000 2.507 394 K HA 0.349 4.671 4.320 0.003 0.000 0.252 394 K C -1.197 175.385 176.600 -0.030 0.000 0.943 394 K CA -0.388 55.884 56.287 -0.024 0.000 0.808 394 K CB 1.754 34.238 32.500 -0.026 0.000 1.142 394 K HN 0.142 nan 8.250 nan 0.000 0.426 395 N N 2.419 121.098 118.700 -0.034 0.000 2.664 395 N HA 0.012 4.753 4.740 0.003 0.000 0.268 395 N C -1.738 173.741 175.510 -0.052 0.000 1.222 395 N CA -0.347 52.675 53.050 -0.047 0.000 0.805 395 N CB 0.878 39.339 38.487 -0.044 0.000 1.399 395 N HN 0.446 nan 8.380 nan 0.000 0.547 396 D N 1.923 122.287 120.400 -0.060 0.000 2.344 396 D HA 0.114 4.756 4.640 0.003 0.000 0.253 396 D C 0.592 176.854 176.300 -0.063 0.000 1.255 396 D CA 0.111 54.077 54.000 -0.057 0.000 0.894 396 D CB 0.808 41.569 40.800 -0.066 0.000 1.067 396 D HN 0.355 nan 8.370 nan 0.000 0.492 397 D N 3.155 123.535 120.400 -0.032 0.000 2.182 397 D HA -0.161 4.481 4.640 0.003 0.000 0.201 397 D C 1.282 177.607 176.300 0.043 0.000 0.986 397 D CA 1.054 55.053 54.000 -0.002 0.000 0.847 397 D CB 0.246 41.109 40.800 0.105 0.000 0.942 397 D HN 0.538 nan 8.370 nan 0.000 0.467 398 K N -0.056 120.323 120.400 -0.036 0.000 2.525 398 K HA 0.101 4.423 4.320 0.003 0.000 0.192 398 K C 1.292 177.866 176.600 -0.042 0.000 1.029 398 K CA 0.140 56.331 56.287 -0.159 0.000 1.029 398 K CB 0.325 32.648 32.500 -0.296 0.000 0.814 398 K HN 0.185 nan 8.250 nan 0.000 0.503 399 L N 0.655 121.864 121.223 -0.024 0.000 2.700 399 L HA 0.111 4.453 4.340 0.003 0.000 0.234 399 L C -0.032 176.925 176.870 0.145 0.000 1.156 399 L CA 0.067 54.918 54.840 0.020 0.000 0.946 399 L CB 0.427 42.429 42.059 -0.094 0.000 1.216 399 L HN -0.079 nan 8.230 nan 0.000 0.493 400 T N 1.297 115.865 114.554 0.024 0.000 2.824 400 T HA 0.532 4.884 4.350 0.003 0.000 0.282 400 T C -1.006 173.407 174.700 -0.478 0.000 0.993 400 T CA -0.311 61.659 62.100 -0.216 0.000 0.967 400 T CB 2.630 71.186 68.868 -0.520 0.000 0.960 400 T HN -0.127 nan 8.240 nan 0.000 0.441 401 L N 5.813 126.580 121.223 -0.759 0.000 2.372 401 L HA 0.886 5.228 4.340 0.003 0.000 0.274 401 L C -1.789 174.696 176.870 -0.641 0.000 0.988 401 L CA -0.314 53.919 54.840 -1.012 0.000 0.833 401 L CB 0.799 41.812 42.059 -1.744 0.000 1.236 401 L HN 0.792 nan 8.230 nan 0.000 0.410 402 W N 2.463 123.377 121.300 -0.643 0.000 3.025 402 W HA 0.567 5.228 4.660 0.003 0.000 0.343 402 W C 0.039 176.557 176.519 -0.003 0.000 1.246 402 W CA -0.731 56.462 57.345 -0.252 0.000 1.178 402 W CB 0.199 29.593 29.460 -0.111 0.000 1.463 402 W HN 0.520 nan 8.180 nan 0.000 0.578 403 T N -1.313 113.466 114.554 0.375 0.000 3.194 403 T HA 0.331 4.683 4.350 0.003 0.000 0.251 403 T C 0.724 175.320 174.700 -0.173 0.000 1.132 403 T CA 0.882 63.139 62.100 0.260 0.000 1.028 403 T CB -1.365 67.620 68.868 0.195 0.000 0.976 403 T HN 1.676 nan 8.240 nan 0.000 0.535 404 T N -1.184 112.886 114.554 -0.806 0.000 0.541 404 T HA -0.089 4.262 4.350 0.003 0.000 0.774 404 T C -2.387 171.699 174.700 -1.024 0.000 0.992 404 T CA -0.113 61.191 62.100 -1.327 0.000 4.077 404 T CB -1.508 66.960 68.868 -0.666 0.000 2.303 404 T HN 0.174 nan 8.240 nan 0.000 0.398 405 P HA 0.157 nan 4.420 nan 0.000 0.231 405 P C 0.232 177.332 177.300 -0.334 0.000 1.168 405 P CA 1.580 64.343 63.100 -0.562 0.000 0.779 405 P CB -0.109 31.319 31.700 -0.454 0.000 0.844 406 D N -0.760 119.441 120.400 -0.331 0.000 2.656 406 D HA 0.189 4.831 4.640 0.003 0.000 0.303 406 D C -2.620 173.546 176.300 -0.224 0.000 1.199 406 D CA -1.875 51.989 54.000 -0.227 0.000 0.797 406 D CB 0.359 41.044 40.800 -0.191 0.000 1.170 406 D HN 0.116 nan 8.370 nan 0.000 0.509 407 P HA 0.142 nan 4.420 nan 0.000 0.271 407 P C 0.253 177.476 177.300 -0.128 0.000 1.218 407 P CA -0.126 62.871 63.100 -0.171 0.000 0.780 407 P CB 1.321 32.964 31.700 -0.095 0.000 0.901 408 S N 2.703 118.319 115.700 -0.141 0.000 2.634 408 S HA 0.270 4.742 4.470 0.003 0.000 0.261 408 S C -2.176 172.408 174.600 -0.027 0.000 1.271 408 S CA -0.882 57.267 58.200 -0.085 0.000 0.985 408 S CB -0.874 62.267 63.200 -0.098 0.000 0.968 408 S HN 0.435 nan 8.310 nan 0.000 0.568 409 P HA 0.082 nan 4.420 nan 0.000 0.260 409 P C -0.095 177.232 177.300 0.046 0.000 1.185 409 P CA 0.411 63.524 63.100 0.022 0.000 0.763 409 P CB 0.060 31.770 31.700 0.018 0.000 0.776 410 N N 1.370 120.108 118.700 0.063 0.000 2.110 410 N HA 0.099 4.841 4.740 0.003 0.000 0.230 410 N C -1.048 174.500 175.510 0.062 0.000 1.353 410 N CA -0.140 52.964 53.050 0.090 0.000 0.807 410 N CB -0.317 38.248 38.487 0.130 0.000 1.244 410 N HN 0.299 nan 8.380 nan 0.000 0.504 411 C N 0.510 119.826 119.300 0.027 0.000 3.086 411 C HA 0.681 5.142 4.460 0.003 0.000 0.311 411 C C -1.289 173.665 174.990 -0.060 0.000 1.260 411 C CA -0.772 58.219 59.018 -0.044 0.000 1.426 411 C CB 1.623 29.344 27.740 -0.032 0.000 1.826 411 C HN 0.462 nan 8.230 nan 0.000 0.474 412 R N 4.274 124.703 120.500 -0.118 0.000 2.343 412 R HA 0.614 4.955 4.340 0.003 0.000 0.320 412 R C -0.050 176.182 176.300 -0.113 0.000 0.956 412 R CA -0.458 55.584 56.100 -0.096 0.000 0.836 412 R CB 0.841 31.083 30.300 -0.097 0.000 1.151 412 R HN 0.858 nan 8.270 nan 0.000 0.450 413 I N 2.057 122.601 120.570 -0.044 0.000 2.685 413 I HA -0.029 4.143 4.170 0.003 0.000 0.251 413 I C 1.783 177.941 176.117 0.068 0.000 1.102 413 I CA 0.198 61.490 61.300 -0.012 0.000 1.442 413 I CB 0.015 38.006 38.000 -0.016 0.000 1.194 413 I HN 0.705 nan 8.210 nan 0.000 0.448 414 H N -0.242 118.815 119.070 -0.022 0.000 2.926 414 H HA 0.221 4.779 4.556 0.003 0.000 0.249 414 H C 0.245 175.571 175.328 -0.003 0.000 0.963 414 H CA 0.555 56.600 56.048 -0.006 0.000 1.158 414 H CB 1.106 30.867 29.762 -0.002 0.000 1.445 414 H HN 0.277 nan 8.280 nan 0.000 0.452 415 S N 0.642 116.279 115.700 -0.106 0.000 2.595 415 S HA 0.279 4.751 4.470 0.003 0.000 0.281 415 S C -1.130 173.437 174.600 -0.055 0.000 1.117 415 S CA -1.032 57.087 58.200 -0.135 0.000 0.873 415 S CB 2.645 65.802 63.200 -0.072 0.000 1.108 415 S HN 0.094 nan 8.310 nan 0.000 0.477 416 D N 2.499 122.867 120.400 -0.054 0.000 2.533 416 D HA 0.108 4.749 4.640 0.003 0.000 0.236 416 D C 0.237 176.531 176.300 -0.010 0.000 1.137 416 D CA 1.100 55.082 54.000 -0.031 0.000 0.867 416 D CB -0.247 40.538 40.800 -0.024 0.000 1.170 416 D HN 0.620 nan 8.370 nan 0.000 0.474 417 N N 1.819 120.516 118.700 -0.006 0.000 2.721 417 N HA -0.199 4.543 4.740 0.003 0.000 0.249 417 N C -0.029 175.490 175.510 0.016 0.000 1.072 417 N CA 0.852 53.908 53.050 0.010 0.000 0.710 417 N CB -0.771 37.727 38.487 0.019 0.000 0.993 417 N HN 0.582 nan 8.380 nan 0.000 0.547 418 D N -1.629 118.781 120.400 0.016 0.000 2.328 418 D HA 0.171 4.813 4.640 0.003 0.000 0.221 418 D C 0.531 176.853 176.300 0.038 0.000 1.072 418 D CA -0.202 53.817 54.000 0.032 0.000 0.850 418 D CB -0.141 40.688 40.800 0.048 0.000 0.922 418 D HN 0.352 nan 8.370 nan 0.000 0.516 419 C N 0.251 119.572 119.300 0.035 0.000 2.880 419 C HA 0.539 5.001 4.460 0.003 0.000 0.320 419 C C -1.343 173.685 174.990 0.064 0.000 1.176 419 C CA -0.937 58.115 59.018 0.055 0.000 1.390 419 C CB 0.978 28.755 27.740 0.061 0.000 1.846 419 C HN 0.094 nan 8.230 nan 0.000 0.478 420 K N 3.880 124.316 120.400 0.060 0.000 2.268 420 K HA 0.416 4.737 4.320 0.003 0.000 0.276 420 K C -1.145 175.521 176.600 0.111 0.000 1.080 420 K CA -0.099 56.221 56.287 0.055 0.000 0.910 420 K CB 0.860 33.358 32.500 -0.003 0.000 1.163 420 K HN 0.543 nan 8.250 nan 0.000 0.465 421 F N 2.567 122.501 119.950 -0.026 0.000 2.385 421 F HA 0.246 4.774 4.527 0.002 0.000 0.360 421 F C -0.408 175.389 175.800 -0.006 0.000 1.122 421 F CA -0.381 57.606 58.000 -0.022 0.000 1.090 421 F CB 1.138 40.123 39.000 -0.024 0.000 1.150 421 F HN 0.255 nan 8.300 nan 0.000 0.472 422 T N 7.911 122.167 114.554 -0.497 0.000 2.758 422 T HA 0.579 4.931 4.350 0.003 0.000 0.285 422 T C -1.333 173.003 174.700 -0.606 0.000 0.981 422 T CA -0.410 61.443 62.100 -0.413 0.000 0.965 422 T CB 1.035 69.766 68.868 -0.228 0.000 0.927 422 T HN 0.520 nan 8.240 nan 0.000 0.448 423 L N 4.825 125.843 121.223 -0.343 0.000 2.476 423 L HA 0.678 5.019 4.340 0.003 0.000 0.269 423 L C -1.454 175.548 176.870 0.220 0.000 0.965 423 L CA -0.587 54.193 54.840 -0.100 0.000 0.845 423 L CB 1.835 43.870 42.059 -0.040 0.000 1.259 423 L HN 0.447 nan 8.230 nan 0.000 0.403 424 V N 6.318 126.353 119.914 0.202 0.000 2.407 424 V HA 0.499 4.620 4.120 0.003 0.000 0.291 424 V C -0.308 175.882 176.094 0.160 0.000 1.018 424 V CA -0.494 61.953 62.300 0.245 0.000 0.842 424 V CB 1.588 33.571 31.823 0.268 0.000 0.996 424 V HN 0.587 nan 8.190 nan 0.000 0.426 425 L N 4.373 125.664 121.223 0.114 0.000 2.287 425 L HA 0.641 4.983 4.340 0.003 0.000 0.287 425 L C 0.005 176.938 176.870 0.105 0.000 1.022 425 L CA -0.157 54.744 54.840 0.102 0.000 0.814 425 L CB 1.792 43.940 42.059 0.149 0.000 1.217 425 L HN 0.539 nan 8.230 nan 0.000 0.420 426 T N 2.511 117.119 114.554 0.090 0.000 2.809 426 T HA 0.220 4.572 4.350 0.003 0.000 0.284 426 T C -0.244 174.456 174.700 0.001 0.000 0.992 426 T CA -0.628 61.516 62.100 0.072 0.000 0.957 426 T CB 1.628 70.483 68.868 -0.022 0.000 0.942 426 T HN 0.393 nan 8.240 nan 0.000 0.439 427 K N 2.187 122.551 120.400 -0.061 0.000 2.349 427 K HA 0.313 4.634 4.320 0.003 0.000 0.288 427 K C -0.785 175.686 176.600 -0.215 0.000 1.058 427 K CA -0.412 55.691 56.287 -0.306 0.000 0.953 427 K CB 0.131 32.242 32.500 -0.647 0.000 0.997 427 K HN 0.633 nan 8.250 nan 0.000 0.477 428 C N 5.127 124.307 119.300 -0.198 0.000 2.955 428 C HA 0.424 4.886 4.460 0.003 0.000 0.262 428 C C 0.937 175.840 174.990 -0.146 0.000 1.279 428 C CA -0.253 58.675 59.018 -0.150 0.000 1.615 428 C CB -0.876 26.790 27.740 -0.123 0.000 1.755 428 C HN 1.215 nan 8.230 nan 0.000 0.452 429 G N 2.564 111.270 108.800 -0.157 0.000 2.574 429 G HA2 -0.312 3.649 3.960 0.003 0.000 0.301 429 G HA3 -0.312 3.649 3.960 0.003 0.000 0.301 429 G C 1.209 176.023 174.900 -0.145 0.000 1.166 429 G CA 0.626 45.644 45.100 -0.136 0.000 0.971 429 G HN 0.507 nan 8.290 nan 0.000 0.542 430 S N 1.567 117.203 115.700 -0.106 0.000 2.603 430 S HA 0.253 4.725 4.470 0.003 0.000 0.220 430 S C 0.885 175.431 174.600 -0.090 0.000 0.967 430 S CA 1.248 59.395 58.200 -0.088 0.000 0.920 430 S CB -0.025 63.142 63.200 -0.056 0.000 0.773 430 S HN 0.510 nan 8.310 nan 0.000 0.529 431 Q N 0.288 120.011 119.800 -0.127 0.000 2.387 431 Q HA 0.542 4.884 4.340 0.003 0.000 0.273 431 Q C -1.319 174.515 176.000 -0.276 0.000 1.089 431 Q CA -0.621 55.082 55.803 -0.166 0.000 0.824 431 Q CB 2.431 31.099 28.738 -0.117 0.000 1.367 431 Q HN 0.009 nan 8.270 nan 0.000 0.443 432 V N 2.504 122.134 119.914 -0.473 0.000 2.398 432 V HA 0.300 4.422 4.120 0.003 0.000 0.286 432 V C -0.741 175.080 176.094 -0.454 0.000 1.026 432 V CA -0.680 61.310 62.300 -0.516 0.000 0.868 432 V CB 1.367 32.712 31.823 -0.795 0.000 0.982 432 V HN 0.541 nan 8.190 nan 0.000 0.443 433 L N 5.507 126.568 121.223 -0.270 0.000 2.275 433 L HA 0.858 5.200 4.340 0.003 0.000 0.288 433 L C 0.126 176.856 176.870 -0.234 0.000 1.046 433 L CA 0.253 54.956 54.840 -0.227 0.000 0.805 433 L CB 0.959 42.936 42.059 -0.137 0.000 1.193 433 L HN 0.770 nan 8.230 nan 0.000 0.426 434 A N 3.035 125.628 122.820 -0.379 0.000 2.435 434 A HA 0.763 5.085 4.320 0.003 0.000 0.304 434 A C -0.740 176.718 177.584 -0.210 0.000 1.064 434 A CA -0.451 51.359 52.037 -0.379 0.000 0.727 434 A CB 1.774 20.219 19.000 -0.925 0.000 1.284 434 A HN 0.642 nan 8.150 nan 0.000 0.415 435 T N 0.466 115.029 114.554 0.016 0.000 2.848 435 T HA 0.604 4.956 4.350 0.003 0.000 0.285 435 T C -1.618 173.198 174.700 0.192 0.000 0.995 435 T CA -0.386 61.796 62.100 0.137 0.000 0.970 435 T CB 1.068 69.987 68.868 0.085 0.000 0.976 435 T HN 1.559 nan 8.240 nan 0.000 0.441 436 V N 3.622 123.708 119.914 0.286 0.000 2.789 436 V HA 0.979 5.100 4.120 0.003 0.000 0.311 436 V C -1.014 175.154 176.094 0.122 0.000 1.073 436 V CA -0.214 62.166 62.300 0.134 0.000 0.921 436 V CB 1.653 33.603 31.823 0.211 0.000 1.009 436 V HN 1.296 nan 8.190 nan 0.000 0.426 437 A N 4.544 127.331 122.820 -0.055 0.000 2.572 437 A HA 1.036 5.358 4.320 0.003 0.000 0.295 437 A C -0.852 176.683 177.584 -0.081 0.000 1.072 437 A CA -0.116 51.904 52.037 -0.029 0.000 0.691 437 A CB 1.954 20.919 19.000 -0.058 0.000 1.291 437 A HN 2.153 nan 8.150 nan 0.000 0.404 438 A N 0.415 123.158 122.820 -0.128 0.000 2.449 438 A HA 0.821 5.143 4.320 0.003 0.000 0.302 438 A C -1.665 175.781 177.584 -0.228 0.000 1.048 438 A CA -0.449 51.541 52.037 -0.078 0.000 0.708 438 A CB 1.543 20.531 19.000 -0.021 0.000 1.274 438 A HN 2.016 nan 8.150 nan 0.000 0.410 439 L N 1.693 122.862 121.223 -0.091 0.000 2.476 439 L HA 0.769 5.110 4.340 0.003 0.000 0.269 439 L C 0.065 176.935 176.870 -0.001 0.000 0.965 439 L CA -0.115 54.656 54.840 -0.115 0.000 0.845 439 L CB 1.502 43.498 42.059 -0.106 0.000 1.259 439 L HN 1.127 nan 8.230 nan 0.000 0.403 440 A N 3.596 126.438 122.820 0.037 0.000 2.425 440 A HA 0.518 4.840 4.320 0.003 0.000 0.249 440 A C 0.780 178.384 177.584 0.032 0.000 1.084 440 A CA 0.247 52.328 52.037 0.074 0.000 0.781 440 A CB 0.565 19.633 19.000 0.115 0.000 1.019 440 A HN 1.496 nan 8.150 nan 0.000 0.490 441 V N -0.745 119.189 119.914 0.033 0.000 3.477 441 V HA 0.237 4.358 4.120 0.003 0.000 0.297 441 V C 0.793 176.902 176.094 0.024 0.000 1.433 441 V CA 1.071 63.382 62.300 0.020 0.000 1.052 441 V CB 0.218 32.048 31.823 0.011 0.000 0.895 441 V HN 0.582 nan 8.190 nan 0.000 0.438 442 S N 0.584 116.304 115.700 0.034 0.000 2.629 442 S HA 0.743 5.215 4.470 0.003 0.000 0.236 442 S C 0.672 175.295 174.600 0.038 0.000 1.010 442 S CA 0.432 58.653 58.200 0.036 0.000 0.981 442 S CB 0.795 64.022 63.200 0.044 0.000 0.919 442 S HN 1.225 nan 8.310 nan 0.000 0.514 443 G N 1.779 110.602 108.800 0.038 0.000 2.343 443 G HA2 0.286 4.248 3.960 0.003 0.000 0.289 443 G HA3 0.286 4.248 3.960 0.003 0.000 0.289 443 G C -2.203 172.720 174.900 0.039 0.000 1.295 443 G CA -0.602 44.518 45.100 0.034 0.000 0.869 443 G HN 0.223 nan 8.290 nan 0.000 0.522 444 D N -0.802 119.618 120.400 0.033 0.000 2.423 444 D HA 0.461 5.103 4.640 0.003 0.000 0.255 444 D C 1.788 178.113 176.300 0.042 0.000 1.174 444 D CA -0.812 53.212 54.000 0.040 0.000 1.008 444 D CB 0.699 41.520 40.800 0.035 0.000 1.101 444 D HN 0.333 nan 8.370 nan 0.000 0.516 445 L N -0.123 121.136 121.223 0.059 0.000 2.083 445 L HA -0.198 4.143 4.340 0.003 0.000 0.209 445 L C 2.472 179.386 176.870 0.072 0.000 1.083 445 L CA 1.743 56.631 54.840 0.081 0.000 0.752 445 L CB -0.547 41.579 42.059 0.111 0.000 0.899 445 L HN 0.554 nan 8.230 nan 0.000 0.433 446 S N -1.117 114.618 115.700 0.059 0.000 2.399 446 S HA -0.190 4.281 4.470 0.003 0.000 0.231 446 S C 2.033 176.610 174.600 -0.038 0.000 1.022 446 S CA 1.211 59.428 58.200 0.028 0.000 0.983 446 S CB -0.623 62.596 63.200 0.031 0.000 0.803 446 S HN 0.554 nan 8.310 nan 0.000 0.480 447 S N 1.979 117.654 115.700 -0.043 0.000 2.522 447 S HA 0.109 4.581 4.470 0.003 0.000 0.227 447 S C 1.527 175.987 174.600 -0.234 0.000 0.986 447 S CA 0.503 58.647 58.200 -0.094 0.000 0.929 447 S CB -0.698 62.489 63.200 -0.021 0.000 0.769 447 S HN 0.825 nan 8.310 nan 0.000 0.529 448 M N 0.814 120.301 119.600 -0.189 0.000 2.416 448 M HA 0.365 4.847 4.480 0.003 0.000 0.337 448 M C -0.118 176.076 176.300 -0.177 0.000 1.074 448 M CA -0.556 54.611 55.300 -0.223 0.000 0.968 448 M CB 0.873 33.465 32.600 -0.012 0.000 1.472 448 M HN 0.187 nan 8.290 nan 0.000 0.539 449 T N -2.536 111.923 114.554 -0.158 0.000 2.916 449 T HA 0.851 5.203 4.350 0.003 0.000 0.292 449 T C 0.397 175.041 174.700 -0.093 0.000 1.055 449 T CA -0.321 61.738 62.100 -0.068 0.000 1.009 449 T CB 2.239 71.128 68.868 0.034 0.000 1.118 449 T HN 0.217 nan 8.240 nan 0.000 0.497 450 G N 0.512 109.282 108.800 -0.052 0.000 3.380 450 G HA2 0.356 4.318 3.960 0.003 0.000 0.188 450 G HA3 0.356 4.318 3.960 0.003 0.000 0.188 450 G C 1.107 175.986 174.900 -0.036 0.000 1.892 450 G CA 0.321 45.399 45.100 -0.036 0.000 0.912 450 G HN 1.048 nan 8.290 nan 0.000 0.609 451 T N -1.831 112.699 114.554 -0.039 0.000 3.086 451 T HA 0.347 4.699 4.350 0.003 0.000 0.250 451 T C 0.234 174.890 174.700 -0.074 0.000 1.074 451 T CA -0.147 61.927 62.100 -0.044 0.000 0.988 451 T CB 0.147 68.993 68.868 -0.037 0.000 0.988 451 T HN 0.105 nan 8.240 nan 0.000 0.530 452 V N 1.888 121.744 119.914 -0.097 0.000 2.435 452 V HA 0.704 4.826 4.120 0.003 0.000 0.290 452 V C 0.667 176.606 176.094 -0.259 0.000 1.030 452 V CA -1.152 61.050 62.300 -0.163 0.000 0.881 452 V CB 1.138 32.871 31.823 -0.151 0.000 0.983 452 V HN 0.466 nan 8.190 nan 0.000 0.445 453 A N 4.270 126.837 122.820 -0.422 0.000 3.051 453 A HA 0.574 4.895 4.320 0.003 0.000 0.257 453 A C 0.573 177.270 177.584 -1.479 0.000 1.785 453 A CA 0.360 51.857 52.037 -0.900 0.000 1.420 453 A CB -0.736 17.724 19.000 -0.900 0.000 1.063 453 A HN 1.111 nan 8.150 nan 0.000 0.630 454 S N -1.014 114.090 115.700 -0.993 0.000 2.565 454 S HA 0.668 5.140 4.470 0.003 0.000 0.269 454 S C -1.189 173.291 174.600 -0.200 0.000 1.153 454 S CA -0.661 57.139 58.200 -0.667 0.000 0.835 454 S CB 1.606 64.607 63.200 -0.333 0.000 1.122 454 S HN 0.519 nan 8.310 nan 0.000 0.462 455 V N 1.538 121.471 119.914 0.032 0.000 2.531 455 V HA 0.795 4.917 4.120 0.003 0.000 0.301 455 V C -0.411 175.803 176.094 0.199 0.000 1.034 455 V CA -0.388 61.931 62.300 0.032 0.000 0.865 455 V CB 1.767 33.392 31.823 -0.330 0.000 0.995 455 V HN 0.991 nan 8.190 nan 0.000 0.424 456 S N 5.255 121.045 115.700 0.151 0.000 2.532 456 S HA 0.770 5.242 4.470 0.003 0.000 0.299 456 S C -0.925 173.782 174.600 0.179 0.000 1.105 456 S CA -0.455 57.864 58.200 0.199 0.000 1.018 456 S CB 0.929 64.226 63.200 0.163 0.000 1.021 456 S HN 0.553 nan 8.310 nan 0.000 0.483 457 I N 5.733 126.402 120.570 0.164 0.000 2.410 457 I HA 0.451 4.622 4.170 0.003 0.000 0.286 457 I C -1.152 174.941 176.117 -0.041 0.000 1.009 457 I CA -0.777 60.450 61.300 -0.121 0.000 1.111 457 I CB 1.190 39.037 38.000 -0.255 0.000 1.262 457 I HN 0.578 nan 8.210 nan 0.000 0.443 458 F N 6.003 125.898 119.950 -0.092 0.000 2.532 458 F HA 0.799 5.328 4.527 0.003 0.000 0.321 458 F C -1.287 174.421 175.800 -0.153 0.000 1.089 458 F CA -1.218 56.727 58.000 -0.092 0.000 0.926 458 F CB 0.964 39.903 39.000 -0.102 0.000 1.168 458 F HN 0.082 nan 8.300 nan 0.000 0.459 459 L N 4.157 125.368 121.223 -0.019 0.000 2.349 459 L HA 0.667 5.008 4.340 0.003 0.000 0.278 459 L C -0.576 176.062 176.870 -0.386 0.000 0.996 459 L CA -0.831 53.840 54.840 -0.282 0.000 0.825 459 L CB 1.833 43.752 42.059 -0.233 0.000 1.243 459 L HN 0.616 nan 8.230 nan 0.000 0.412 460 R N 2.464 122.676 120.500 -0.481 0.000 2.514 460 R HA 0.744 5.086 4.340 0.003 0.000 0.301 460 R C -1.353 174.626 176.300 -0.535 0.000 0.962 460 R CA -0.356 55.550 56.100 -0.324 0.000 0.882 460 R CB 1.457 31.705 30.300 -0.087 0.000 1.143 460 R HN 0.233 nan 8.270 nan 0.000 0.452 461 F N 0.777 120.844 119.950 0.195 0.000 2.563 461 F HA 0.303 4.832 4.527 0.003 0.000 0.316 461 F C 0.434 176.383 175.800 0.248 0.000 1.076 461 F CA -1.218 56.940 58.000 0.262 0.000 0.921 461 F CB 1.442 40.664 39.000 0.370 0.000 1.209 461 F HN 0.542 nan 8.300 nan 0.000 0.462 462 D N 0.536 121.183 120.400 0.413 0.000 2.440 462 D HA 0.034 4.676 4.640 0.003 0.000 0.269 462 D C 1.126 177.630 176.300 0.341 0.000 1.249 462 D CA -0.344 53.825 54.000 0.281 0.000 1.055 462 D CB 0.235 41.156 40.800 0.202 0.000 1.104 462 D HN 0.568 nan 8.370 nan 0.000 0.561 463 Q N -0.519 119.418 119.800 0.229 0.000 2.364 463 Q HA -0.135 4.206 4.340 0.003 0.000 0.207 463 Q C 0.102 176.306 176.000 0.340 0.000 0.970 463 Q CA 1.077 57.026 55.803 0.243 0.000 0.888 463 Q CB -0.511 28.305 28.738 0.130 0.000 0.951 463 Q HN 0.416 nan 8.270 nan 0.000 0.469 464 N N 0.422 119.303 118.700 0.302 0.000 2.230 464 N HA 0.136 4.878 4.740 0.003 0.000 0.202 464 N C 0.539 176.247 175.510 0.329 0.000 1.119 464 N CA 0.814 54.028 53.050 0.275 0.000 0.851 464 N CB 1.055 39.675 38.487 0.222 0.000 0.990 464 N HN 0.520 nan 8.380 nan 0.000 0.497 465 G N 0.315 109.360 108.800 0.409 0.000 2.148 465 G HA2 -0.266 3.695 3.960 0.003 0.000 0.254 465 G HA3 -0.266 3.695 3.960 0.003 0.000 0.254 465 G C 0.006 175.305 174.900 0.666 0.000 0.981 465 G CA 0.148 45.480 45.100 0.386 0.000 0.670 465 G HN 0.186 nan 8.290 nan 0.000 0.528 466 V N 1.237 121.514 119.914 0.605 0.000 2.583 466 V HA 0.513 4.635 4.120 0.003 0.000 0.287 466 V C 1.047 177.467 176.094 0.543 0.000 1.051 466 V CA -0.650 61.956 62.300 0.510 0.000 1.010 466 V CB 1.581 33.529 31.823 0.209 0.000 0.988 466 V HN 0.441 nan 8.190 nan 0.000 0.478 467 L N 6.450 127.990 121.223 0.529 0.000 2.513 467 L HA 0.225 4.566 4.340 0.003 0.000 0.272 467 L C 0.184 177.092 176.870 0.063 0.000 1.187 467 L CA 0.978 55.946 54.840 0.213 0.000 0.895 467 L CB 0.294 42.419 42.059 0.110 0.000 1.147 467 L HN 0.592 nan 8.230 nan 0.000 0.483 468 M N 3.124 122.702 119.600 -0.036 0.000 2.359 468 M HA 0.186 4.668 4.480 0.003 0.000 0.322 468 M C 1.089 177.366 176.300 -0.039 0.000 1.166 468 M CA -0.259 55.034 55.300 -0.013 0.000 1.067 468 M CB 1.163 33.763 32.600 -0.000 0.000 1.523 468 M HN 0.588 nan 8.290 nan 0.000 0.467 469 E N 1.480 121.672 120.200 -0.014 0.000 2.204 469 E HA -0.152 4.200 4.350 0.003 0.000 0.195 469 E C 0.425 177.020 176.600 -0.009 0.000 0.990 469 E CA 1.016 57.407 56.400 -0.016 0.000 0.821 469 E CB 0.073 29.769 29.700 -0.006 0.000 0.750 469 E HN 0.591 nan 8.360 nan 0.000 0.477 470 N N 0.467 119.173 118.700 0.010 0.000 3.259 470 N HA 0.044 4.785 4.740 0.003 0.000 0.308 470 N C -1.128 174.465 175.510 0.140 0.000 1.334 470 N CA -0.033 53.059 53.050 0.070 0.000 1.202 470 N CB 0.623 39.139 38.487 0.049 0.000 1.485 470 N HN -0.187 nan 8.380 nan 0.000 0.549 471 S N -0.884 114.827 115.700 0.018 0.000 2.570 471 S HA 0.342 4.814 4.470 0.003 0.000 0.286 471 S C 0.668 175.040 174.600 -0.380 0.000 1.099 471 S CA -0.773 57.334 58.200 -0.157 0.000 0.913 471 S CB 1.889 64.936 63.200 -0.255 0.000 1.085 471 S HN 0.275 nan 8.310 nan 0.000 0.480 472 S N 0.861 116.085 115.700 -0.793 0.000 2.402 472 S HA -0.013 4.458 4.470 0.003 0.000 0.229 472 S C 0.614 174.978 174.600 -0.394 0.000 1.021 472 S CA 0.560 58.340 58.200 -0.701 0.000 0.974 472 S CB -0.238 62.419 63.200 -0.904 0.000 0.800 472 S HN 0.543 nan 8.310 nan 0.000 0.484 473 L N 2.690 123.694 121.223 -0.366 0.000 2.305 473 L HA 0.321 4.662 4.340 0.003 0.000 0.281 473 L C -0.270 176.528 176.870 -0.120 0.000 1.085 473 L CA -0.310 54.406 54.840 -0.207 0.000 0.813 473 L CB 0.478 42.407 42.059 -0.215 0.000 1.157 473 L HN -0.105 nan 8.230 nan 0.000 0.436 474 K N 3.860 124.249 120.400 -0.017 0.000 2.295 474 K HA 0.096 4.417 4.320 0.003 0.000 0.270 474 K C 0.826 177.486 176.600 0.100 0.000 1.011 474 K CA 0.115 56.426 56.287 0.039 0.000 0.953 474 K CB 0.726 33.280 32.500 0.089 0.000 0.956 474 K HN 0.666 nan 8.250 nan 0.000 0.477 475 K N 1.805 122.266 120.400 0.103 0.000 2.305 475 K HA -0.134 4.187 4.320 0.003 0.000 0.199 475 K C 1.657 178.394 176.600 0.229 0.000 1.047 475 K CA 1.043 57.433 56.287 0.172 0.000 0.976 475 K CB -0.104 32.457 32.500 0.101 0.000 0.765 475 K HN 0.632 nan 8.250 nan 0.000 0.474 476 H N -0.237 118.843 119.070 0.017 0.000 2.321 476 H HA -0.180 4.377 4.556 0.002 0.000 0.295 476 H C 0.160 175.306 175.328 -0.303 0.000 1.102 476 H CA 1.479 57.413 56.048 -0.191 0.000 1.266 476 H CB 0.137 29.732 29.762 -0.278 0.000 1.363 476 H HN 0.277 nan 8.280 nan 0.000 0.492 477 Y N -0.704 119.704 120.300 0.180 0.000 2.764 477 Y HA 0.130 4.681 4.550 0.002 0.000 0.350 477 Y C -0.678 175.390 175.900 0.280 0.000 0.982 477 Y CA -0.455 57.705 58.100 0.100 0.000 1.431 477 Y CB 0.074 38.507 38.460 -0.045 0.000 1.326 477 Y HN 0.302 nan 8.280 nan 0.000 0.550 478 W N 2.780 124.218 121.300 0.229 0.000 2.413 478 W HA 0.483 5.144 4.660 0.002 0.000 0.308 478 W C -1.502 175.224 176.519 0.345 0.000 0.997 478 W CA -0.387 57.132 57.345 0.289 0.000 1.447 478 W CB 0.990 30.625 29.460 0.293 0.000 1.263 478 W HN 0.247 nan 8.180 nan 0.000 0.416 479 N N 3.566 122.261 118.700 -0.009 0.000 3.179 479 N HA 0.301 5.042 4.740 0.003 0.000 0.250 479 N C -0.967 174.494 175.510 -0.082 0.000 1.507 479 N CA -0.609 52.468 53.050 0.046 0.000 0.883 479 N CB 0.724 39.272 38.487 0.103 0.000 1.435 479 N HN 0.141 nan 8.380 nan 0.000 0.532 480 F N 0.386 120.242 119.950 -0.157 0.000 2.485 480 F HA 0.502 5.031 4.527 0.004 0.000 0.327 480 F C 1.051 176.723 175.800 -0.213 0.000 1.203 480 F CA -0.678 57.156 58.000 -0.277 0.000 1.295 480 F CB 0.376 39.256 39.000 -0.199 0.000 1.191 480 F HN 0.391 nan 8.300 nan 0.000 0.588 481 R N 1.954 122.254 120.500 -0.334 0.000 2.490 481 R HA 0.196 4.537 4.340 0.003 0.000 0.280 481 R C -1.004 175.189 176.300 -0.177 0.000 1.077 481 R CA -0.237 55.632 56.100 -0.386 0.000 1.065 481 R CB 0.204 30.075 30.300 -0.716 0.000 1.003 481 R HN 1.039 nan 8.270 nan 0.000 0.470 482 N N 3.384 122.071 118.700 -0.022 0.000 2.607 482 N HA 0.184 4.926 4.740 0.003 0.000 0.271 482 N C -0.130 175.437 175.510 0.095 0.000 1.142 482 N CA 0.301 53.349 53.050 -0.003 0.000 0.810 482 N CB 1.056 39.513 38.487 -0.050 0.000 1.306 482 N HN 0.948 nan 8.380 nan 0.000 0.536 483 G N 3.503 112.357 108.800 0.091 0.000 2.591 483 G HA2 -0.365 3.596 3.960 0.003 0.000 0.298 483 G HA3 -0.365 3.596 3.960 0.003 0.000 0.298 483 G C 0.322 175.375 174.900 0.256 0.000 1.195 483 G CA 0.120 45.293 45.100 0.122 0.000 0.989 483 G HN 0.620 nan 8.290 nan 0.000 0.551 484 N N 1.358 120.162 118.700 0.175 0.000 2.276 484 N HA 0.379 5.120 4.740 0.003 0.000 0.212 484 N C 0.473 175.992 175.510 0.015 0.000 1.127 484 N CA 1.020 54.145 53.050 0.125 0.000 0.834 484 N CB 0.748 39.229 38.487 -0.009 0.000 1.014 484 N HN 0.532 nan 8.380 nan 0.000 0.491 485 S N -1.211 114.588 115.700 0.165 0.000 2.921 485 S HA 0.557 5.029 4.470 0.003 0.000 0.315 485 S C -0.474 174.312 174.600 0.310 0.000 1.087 485 S CA -0.497 57.761 58.200 0.097 0.000 0.877 485 S CB 0.641 63.860 63.200 0.032 0.000 1.340 485 S HN 0.217 nan 8.310 nan 0.000 0.622 486 T N 0.774 115.456 114.554 0.214 0.000 2.929 486 T HA 0.463 4.815 4.350 0.003 0.000 0.284 486 T C -0.110 174.553 174.700 -0.061 0.000 1.014 486 T CA -0.835 61.354 62.100 0.148 0.000 1.051 486 T CB 0.677 69.651 68.868 0.176 0.000 1.028 486 T HN 0.546 nan 8.240 nan 0.000 0.485 487 N N 0.420 118.906 118.700 -0.357 0.000 2.492 487 N HA 0.077 4.819 4.740 0.003 0.000 0.260 487 N C 1.407 176.787 175.510 -0.217 0.000 1.215 487 N CA 0.179 52.960 53.050 -0.448 0.000 0.923 487 N CB 1.180 38.948 38.487 -1.198 0.000 1.092 487 N HN 0.826 nan 8.380 nan 0.000 0.448 488 A N 3.759 126.522 122.820 -0.094 0.000 2.070 488 A HA -0.114 4.208 4.320 0.003 0.000 0.220 488 A C 0.420 178.007 177.584 0.004 0.000 1.159 488 A CA 0.962 52.987 52.037 -0.019 0.000 0.656 488 A CB -0.372 18.634 19.000 0.010 0.000 0.800 488 A HN 0.825 nan 8.150 nan 0.000 0.453 489 N N 0.853 119.563 118.700 0.017 0.000 2.437 489 N HA 0.419 5.161 4.740 0.003 0.000 0.259 489 N C -3.019 172.578 175.510 0.144 0.000 0.983 489 N CA -1.441 51.663 53.050 0.090 0.000 0.937 489 N CB 1.109 39.682 38.487 0.144 0.000 1.122 489 N HN 0.064 nan 8.380 nan 0.000 0.499 490 P HA -0.045 nan 4.420 nan 0.000 0.268 490 P C -0.769 176.642 177.300 0.184 0.000 1.205 490 P CA -0.090 63.070 63.100 0.100 0.000 0.771 490 P CB 0.130 31.831 31.700 0.002 0.000 0.858 491 Y N -0.049 120.387 120.300 0.226 0.000 2.457 491 Y HA 0.303 4.855 4.550 0.003 0.000 0.341 491 Y C 1.346 177.331 175.900 0.141 0.000 1.240 491 Y CA 0.102 58.311 58.100 0.183 0.000 1.437 491 Y CB -0.342 38.212 38.460 0.158 0.000 1.328 491 Y HN 0.483 nan 8.280 nan 0.000 0.588 492 T N -2.249 112.475 114.554 0.284 0.000 2.971 492 T HA 0.211 4.562 4.350 0.003 0.000 0.252 492 T C 0.048 174.917 174.700 0.281 0.000 1.022 492 T CA 0.019 62.232 62.100 0.189 0.000 0.980 492 T CB -0.040 68.900 68.868 0.120 0.000 1.044 492 T HN 0.712 nan 8.240 nan 0.000 0.501 493 N N 0.519 119.432 118.700 0.355 0.000 2.454 493 N HA 0.539 5.281 4.740 0.003 0.000 0.291 493 N C -1.354 174.266 175.510 0.183 0.000 1.079 493 N CA -0.210 53.000 53.050 0.266 0.000 0.893 493 N CB 2.041 40.610 38.487 0.136 0.000 1.512 493 N HN 0.239 nan 8.380 nan 0.000 0.497 494 A N 3.317 126.221 122.820 0.141 0.000 2.610 494 A HA 0.262 4.584 4.320 0.003 0.000 0.290 494 A C 1.094 178.671 177.584 -0.011 0.000 1.001 494 A CA -0.217 51.798 52.037 -0.037 0.000 1.004 494 A CB -0.164 18.570 19.000 -0.444 0.000 1.220 494 A HN 0.399 nan 8.150 nan 0.000 0.507 495 V N -0.143 119.753 119.914 -0.029 0.000 2.594 495 V HA -0.191 3.931 4.120 0.003 0.000 0.253 495 V C 2.638 178.627 176.094 -0.176 0.000 1.069 495 V CA 2.413 64.632 62.300 -0.136 0.000 1.082 495 V CB -0.751 31.046 31.823 -0.042 0.000 0.680 495 V HN 0.657 nan 8.190 nan 0.000 0.469 496 G N -1.169 107.527 108.800 -0.173 0.000 2.509 496 G HA2 -0.184 3.778 3.960 0.003 0.000 0.218 496 G HA3 -0.184 3.778 3.960 0.003 0.000 0.218 496 G C 1.178 175.841 174.900 -0.395 0.000 1.124 496 G CA 0.341 45.265 45.100 -0.293 0.000 0.776 496 G HN 0.545 nan 8.290 nan 0.000 0.547 497 F N -0.003 119.837 119.950 -0.183 0.000 2.695 497 F HA 0.441 4.970 4.527 0.003 0.000 0.303 497 F C 1.235 177.009 175.800 -0.043 0.000 1.091 497 F CA -0.226 57.699 58.000 -0.125 0.000 1.300 497 F CB 0.244 39.145 39.000 -0.165 0.000 1.071 497 F HN -0.069 nan 8.300 nan 0.000 0.578 498 M N 1.352 120.917 119.600 -0.059 0.000 2.250 498 M HA 0.273 4.755 4.480 0.003 0.000 0.344 498 M C -2.400 173.950 176.300 0.085 0.000 1.150 498 M CA -2.446 52.735 55.300 -0.199 0.000 1.147 498 M CB 0.039 32.070 32.600 -0.949 0.000 1.498 498 M HN -0.282 nan 8.290 nan 0.000 0.461 499 P HA 0.015 nan 4.420 nan 0.000 0.267 499 P C -0.216 177.334 177.300 0.418 0.000 1.205 499 P CA -0.096 63.194 63.100 0.318 0.000 0.765 499 P CB 0.148 31.855 31.700 0.013 0.000 0.828 500 N N 3.417 122.386 118.700 0.449 0.000 2.440 500 N HA -0.027 4.714 4.740 0.003 0.000 0.265 500 N C 1.012 176.659 175.510 0.228 0.000 1.239 500 N CA 0.252 53.449 53.050 0.245 0.000 0.909 500 N CB 0.374 38.908 38.487 0.080 0.000 1.066 500 N HN 0.365 nan 8.380 nan 0.000 0.474 501 L N 4.063 125.429 121.223 0.239 0.000 2.201 501 L HA -0.116 4.225 4.340 0.003 0.000 0.212 501 L C 2.162 179.070 176.870 0.064 0.000 1.105 501 L CA 0.670 55.613 54.840 0.171 0.000 0.775 501 L CB -0.031 42.115 42.059 0.145 0.000 0.913 501 L HN 0.611 nan 8.230 nan 0.000 0.440 502 L N -0.900 120.333 121.223 0.016 0.000 2.072 502 L HA -0.121 4.220 4.340 0.003 0.000 0.205 502 L C 2.824 179.629 176.870 -0.109 0.000 1.079 502 L CA 1.018 55.839 54.840 -0.031 0.000 0.752 502 L CB -0.649 41.393 42.059 -0.028 0.000 0.906 502 L HN 0.223 nan 8.230 nan 0.000 0.436 503 A N -0.563 122.107 122.820 -0.250 0.000 1.898 503 A HA -0.135 4.186 4.320 0.003 0.000 0.216 503 A C 0.307 177.586 177.584 -0.509 0.000 1.181 503 A CA 1.203 52.914 52.037 -0.542 0.000 0.620 503 A CB -0.322 18.051 19.000 -1.046 0.000 0.819 503 A HN 0.416 nan 8.150 nan 0.000 0.442 504 Y N -0.585 119.756 120.300 0.068 0.000 2.787 504 Y HA 0.435 4.986 4.550 0.003 0.000 0.352 504 Y C -2.877 173.052 175.900 0.048 0.000 1.027 504 Y CA -3.854 54.278 58.100 0.053 0.000 1.219 504 Y CB 0.203 38.698 38.460 0.057 0.000 1.110 504 Y HN 0.085 nan 8.280 nan 0.000 0.614 505 P HA 0.074 nan 4.420 nan 0.000 0.272 505 P C -0.221 177.120 177.300 0.068 0.000 1.240 505 P CA -0.710 62.436 63.100 0.077 0.000 0.791 505 P CB 0.959 32.683 31.700 0.040 0.000 0.978 506 K N 0.798 121.219 120.400 0.036 0.000 2.339 506 K HA 0.393 4.715 4.320 0.003 0.000 0.286 506 K C -0.496 176.107 176.600 0.005 0.000 1.050 506 K CA 0.217 56.511 56.287 0.013 0.000 0.956 506 K CB -0.079 32.415 32.500 -0.010 0.000 0.990 506 K HN 0.473 nan 8.250 nan 0.000 0.475 507 T N 1.672 116.225 114.554 -0.002 0.000 2.830 507 T HA 0.078 4.430 4.350 0.003 0.000 0.322 507 T C -0.424 174.265 174.700 -0.019 0.000 1.501 507 T CA -0.677 61.419 62.100 -0.008 0.000 1.036 507 T CB 1.396 70.264 68.868 0.001 0.000 1.379 507 T HN 0.748 nan 8.240 nan 0.000 0.493 508 Q N 1.155 120.941 119.800 -0.023 0.000 2.282 508 Q HA 0.417 4.758 4.340 0.003 0.000 0.206 508 Q C 0.025 176.007 176.000 -0.030 0.000 0.878 508 Q CA -0.392 55.392 55.803 -0.033 0.000 0.944 508 Q CB 0.374 29.091 28.738 -0.035 0.000 1.100 508 Q HN 0.338 nan 8.270 nan 0.000 0.509 509 S N 1.462 117.149 115.700 -0.022 0.000 2.585 509 S HA 0.151 4.622 4.470 0.003 0.000 0.277 509 S C -0.308 174.280 174.600 -0.020 0.000 1.241 509 S CA -0.683 57.505 58.200 -0.020 0.000 1.041 509 S CB 1.455 64.648 63.200 -0.012 0.000 0.987 509 S HN 0.257 nan 8.310 nan 0.000 0.512 510 Q N 2.275 122.061 119.800 -0.024 0.000 3.184 510 Q HA 0.159 4.500 4.340 0.003 0.000 0.288 510 Q C -0.596 175.397 176.000 -0.013 0.000 1.412 510 Q CA 0.038 55.825 55.803 -0.027 0.000 0.991 510 Q CB -0.962 27.755 28.738 -0.035 0.000 1.688 510 Q HN 0.599 nan 8.270 nan 0.000 0.554 511 T N 1.620 116.174 114.554 -0.001 0.000 2.853 511 T HA 0.175 4.527 4.350 0.003 0.000 0.298 511 T C 1.287 176.000 174.700 0.021 0.000 0.978 511 T CA 0.306 62.415 62.100 0.015 0.000 1.152 511 T CB 1.165 70.052 68.868 0.031 0.000 0.914 511 T HN 0.628 nan 8.240 nan 0.000 0.539 512 A N 4.183 127.016 122.820 0.022 0.000 1.908 512 A HA -0.131 4.191 4.320 0.003 0.000 0.218 512 A C 2.222 179.834 177.584 0.047 0.000 1.181 512 A CA 1.628 53.679 52.037 0.023 0.000 0.627 512 A CB -0.469 18.545 19.000 0.023 0.000 0.818 512 A HN 0.829 nan 8.150 nan 0.000 0.445 513 K N -0.311 120.136 120.400 0.078 0.000 2.209 513 K HA -0.177 4.145 4.320 0.003 0.000 0.204 513 K C 1.249 177.975 176.600 0.209 0.000 1.048 513 K CA 1.588 57.960 56.287 0.142 0.000 0.940 513 K CB -0.238 32.344 32.500 0.137 0.000 0.729 513 K HN 0.477 nan 8.250 nan 0.000 0.451 514 N N 0.478 119.271 118.700 0.155 0.000 2.520 514 N HA -0.059 4.682 4.740 0.003 0.000 0.185 514 N C -0.572 174.885 175.510 -0.087 0.000 1.068 514 N CA 0.668 53.773 53.050 0.092 0.000 0.911 514 N CB 0.038 38.562 38.487 0.063 0.000 0.961 514 N HN 0.253 nan 8.380 nan 0.000 0.446 515 N N -0.577 118.090 118.700 -0.055 0.000 2.384 515 N HA 0.504 5.245 4.740 0.003 0.000 0.301 515 N C -1.081 174.385 175.510 -0.075 0.000 1.133 515 N CA -0.558 52.427 53.050 -0.109 0.000 0.853 515 N CB 2.142 40.573 38.487 -0.092 0.000 1.241 515 N HN -0.094 nan 8.380 nan 0.000 0.502 516 I N 1.456 121.956 120.570 -0.116 0.000 2.410 516 I HA 0.390 4.562 4.170 0.003 0.000 0.286 516 I C -1.084 174.988 176.117 -0.074 0.000 1.009 516 I CA -0.843 60.430 61.300 -0.045 0.000 1.111 516 I CB 1.487 39.477 38.000 -0.017 0.000 1.262 516 I HN 0.106 nan 8.210 nan 0.000 0.443 517 V N 4.879 124.780 119.914 -0.022 0.000 2.483 517 V HA 0.541 4.663 4.120 0.003 0.000 0.297 517 V C -0.322 175.778 176.094 0.011 0.000 1.027 517 V CA -0.315 61.958 62.300 -0.046 0.000 0.855 517 V CB 1.783 33.579 31.823 -0.044 0.000 0.995 517 V HN 0.773 nan 8.190 nan 0.000 0.424 518 S N 2.973 118.668 115.700 -0.008 0.000 2.569 518 S HA 0.506 4.978 4.470 0.003 0.000 0.280 518 S C -0.844 173.759 174.600 0.004 0.000 1.111 518 S CA -0.678 57.558 58.200 0.059 0.000 0.887 518 S CB 2.157 65.488 63.200 0.218 0.000 1.095 518 S HN 0.801 nan 8.310 nan 0.000 0.476 519 Q N 2.052 121.864 119.800 0.020 0.000 2.288 519 Q HA 0.556 4.898 4.340 0.003 0.000 0.258 519 Q C -0.462 175.445 176.000 -0.154 0.000 0.957 519 Q CA -0.424 55.336 55.803 -0.072 0.000 0.919 519 Q CB 0.541 29.240 28.738 -0.066 0.000 1.185 519 Q HN 0.631 nan 8.270 nan 0.000 0.408 520 V N 1.327 121.079 119.914 -0.271 0.000 3.164 520 V HA 0.661 4.783 4.120 0.003 0.000 0.313 520 V C -1.605 174.113 176.094 -0.628 0.000 1.188 520 V CA -0.936 61.206 62.300 -0.264 0.000 1.058 520 V CB 1.586 33.445 31.823 0.059 0.000 1.110 520 V HN 0.736 nan 8.190 nan 0.000 0.453 521 Y N 0.639 120.991 120.300 0.086 0.000 2.373 521 Y HA 0.674 5.226 4.550 0.003 0.000 0.336 521 Y C -0.303 175.544 175.900 -0.090 0.000 0.979 521 Y CA -0.834 57.275 58.100 0.016 0.000 1.080 521 Y CB 1.877 40.350 38.460 0.022 0.000 1.190 521 Y HN 0.738 nan 8.280 nan 0.000 0.446 522 L N 5.338 126.509 121.223 -0.087 0.000 2.513 522 L HA 0.157 4.499 4.340 0.003 0.000 0.272 522 L C 0.748 177.538 176.870 -0.134 0.000 1.187 522 L CA 0.691 55.355 54.840 -0.294 0.000 0.895 522 L CB -0.562 41.187 42.059 -0.516 0.000 1.147 522 L HN 0.793 nan 8.230 nan 0.000 0.483 523 H N 3.529 122.464 119.070 -0.225 0.000 2.921 523 H HA -0.202 4.355 4.556 0.003 0.000 0.281 523 H C 1.273 176.549 175.328 -0.086 0.000 1.165 523 H CA 0.970 56.920 56.048 -0.162 0.000 1.151 523 H CB -1.504 28.158 29.762 -0.167 0.000 1.311 523 H HN 1.102 nan 8.280 nan 0.000 0.361 524 G N 0.709 109.540 108.800 0.050 0.000 2.179 524 G HA2 -0.304 3.657 3.960 0.003 0.000 0.257 524 G HA3 -0.304 3.657 3.960 0.003 0.000 0.257 524 G C -0.109 174.807 174.900 0.027 0.000 1.010 524 G CA 0.645 45.785 45.100 0.067 0.000 0.736 524 G HN 0.632 nan 8.290 nan 0.000 0.513 525 D N 0.378 120.812 120.400 0.057 0.000 2.317 525 D HA 0.304 4.946 4.640 0.003 0.000 0.234 525 D C 1.746 178.058 176.300 0.019 0.000 1.112 525 D CA -0.334 53.670 54.000 0.007 0.000 0.840 525 D CB 0.661 41.464 40.800 0.005 0.000 1.078 525 D HN 0.452 nan 8.370 nan 0.000 0.486 526 K N 1.245 121.564 120.400 -0.136 0.000 2.281 526 K HA -0.158 4.163 4.320 0.003 0.000 0.203 526 K C 1.177 177.828 176.600 0.084 0.000 1.046 526 K CA 1.508 57.662 56.287 -0.223 0.000 0.938 526 K CB -0.345 32.008 32.500 -0.245 0.000 0.737 526 K HN 0.352 nan 8.250 nan 0.000 0.458 527 T N -1.405 113.201 114.554 0.087 0.000 3.129 527 T HA 0.134 4.486 4.350 0.003 0.000 0.251 527 T C 0.475 175.292 174.700 0.194 0.000 1.117 527 T CA -0.260 61.916 62.100 0.128 0.000 1.034 527 T CB 0.000 68.916 68.868 0.081 0.000 0.968 527 T HN 0.226 nan 8.240 nan 0.000 0.526 528 K N 2.605 123.128 120.400 0.204 0.000 3.022 528 K HA 0.308 4.629 4.320 0.003 0.000 0.178 528 K C -2.940 173.776 176.600 0.193 0.000 1.089 528 K CA -1.886 54.490 56.287 0.149 0.000 0.916 528 K CB 1.268 33.632 32.500 -0.227 0.000 1.159 528 K HN 0.292 nan 8.250 nan 0.000 0.592 529 P HA 0.096 nan 4.420 nan 0.000 0.272 529 P C -0.405 177.022 177.300 0.213 0.000 1.223 529 P CA 0.032 63.201 63.100 0.115 0.000 0.784 529 P CB 0.934 32.709 31.700 0.125 0.000 0.923 530 M N 1.451 121.110 119.600 0.098 0.000 2.667 530 M HA 0.476 4.957 4.480 0.003 0.000 0.286 530 M C -0.488 175.903 176.300 0.151 0.000 1.270 530 M CA -1.133 54.340 55.300 0.287 0.000 0.826 530 M CB 2.142 35.001 32.600 0.432 0.000 1.743 530 M HN 0.087 nan 8.290 nan 0.000 0.460 531 I N 2.565 123.249 120.570 0.191 0.000 2.354 531 I HA 0.359 4.530 4.170 0.003 0.000 0.292 531 I C -0.904 175.223 176.117 0.018 0.000 0.989 531 I CA -0.674 60.665 61.300 0.064 0.000 1.188 531 I CB 1.366 39.385 38.000 0.032 0.000 1.342 531 I HN 0.481 nan 8.210 nan 0.000 0.457 532 L N 7.316 128.462 121.223 -0.129 0.000 2.264 532 L HA 0.470 4.811 4.340 0.003 0.000 0.289 532 L C -0.110 176.540 176.870 -0.367 0.000 1.044 532 L CA 0.447 55.037 54.840 -0.418 0.000 0.807 532 L CB 1.151 42.828 42.059 -0.637 0.000 1.192 532 L HN 0.538 nan 8.230 nan 0.000 0.425 533 T N 7.017 121.342 114.554 -0.381 0.000 2.821 533 T HA 0.516 4.868 4.350 0.003 0.000 0.307 533 T C 0.090 174.542 174.700 -0.413 0.000 1.034 533 T CA -0.114 61.800 62.100 -0.310 0.000 0.953 533 T CB 0.133 68.872 68.868 -0.214 0.000 0.968 533 T HN 0.429 nan 8.240 nan 0.000 0.462 534 I N 3.299 123.600 120.570 -0.449 0.000 2.342 534 I HA 0.278 4.449 4.170 0.003 0.000 0.291 534 I C 0.509 176.356 176.117 -0.449 0.000 1.010 534 I CA -0.382 60.557 61.300 -0.601 0.000 1.308 534 I CB 1.119 38.663 38.000 -0.759 0.000 1.400 534 I HN 0.448 nan 8.210 nan 0.000 0.488 535 T N 7.427 121.714 114.554 -0.446 0.000 2.797 535 T HA 0.575 4.927 4.350 0.003 0.000 0.279 535 T C -0.234 174.264 174.700 -0.336 0.000 0.991 535 T CA -0.528 61.385 62.100 -0.311 0.000 0.979 535 T CB 1.164 69.899 68.868 -0.220 0.000 0.943 535 T HN 0.277 nan 8.240 nan 0.000 0.444 536 L N 4.434 125.468 121.223 -0.314 0.000 2.305 536 L HA 0.426 4.767 4.340 0.003 0.000 0.284 536 L C 0.652 177.455 176.870 -0.112 0.000 1.013 536 L CA -0.906 53.732 54.840 -0.336 0.000 0.819 536 L CB 0.764 42.391 42.059 -0.718 0.000 1.227 536 L HN 0.659 nan 8.230 nan 0.000 0.417 537 N N 2.328 121.021 118.700 -0.012 0.000 1.149 537 N HA -0.296 4.446 4.740 0.003 0.000 0.118 537 N C 0.893 176.412 175.510 0.015 0.000 0.756 537 N CA 1.631 54.721 53.050 0.067 0.000 0.861 537 N CB -1.257 37.321 38.487 0.150 0.000 1.099 537 N HN 1.033 nan 8.380 nan 0.000 0.597 538 G N -1.022 107.798 108.800 0.033 0.000 2.634 538 G HA2 -0.372 3.589 3.960 0.003 0.000 0.309 538 G HA3 -0.372 3.589 3.960 0.003 0.000 0.309 538 G C 0.964 175.849 174.900 -0.026 0.000 1.265 538 G CA 3.326 48.428 45.100 0.005 0.000 0.998 538 G HN 1.599 nan 8.290 nan 0.000 0.551 539 T N -1.200 113.326 114.554 -0.047 0.000 3.155 539 T HA 0.161 4.512 4.350 0.003 0.000 0.264 539 T C 2.286 176.933 174.700 -0.087 0.000 1.160 539 T CA 2.043 64.103 62.100 -0.067 0.000 1.075 539 T CB -0.350 68.474 68.868 -0.074 0.000 0.921 539 T HN 1.697 nan 8.240 nan 0.000 0.533 540 S N 0.013 115.665 115.700 -0.081 0.000 2.558 540 S HA 0.113 4.585 4.470 0.003 0.000 0.217 540 S C 0.584 175.145 174.600 -0.064 0.000 0.975 540 S CA -0.482 57.667 58.200 -0.084 0.000 0.912 540 S CB -0.187 62.965 63.200 -0.079 0.000 0.776 540 S HN 0.484 nan 8.310 nan 0.000 0.526 541 E N 3.131 123.303 120.200 -0.046 0.000 2.373 541 E HA 0.194 4.546 4.350 0.003 0.000 0.267 541 E C -0.029 176.530 176.600 -0.068 0.000 1.032 541 E CA 0.085 56.467 56.400 -0.031 0.000 0.889 541 E CB 1.148 30.836 29.700 -0.019 0.000 0.984 541 E HN 0.560 nan 8.360 nan 0.000 0.425 542 S N 0.410 116.075 115.700 -0.059 0.000 2.537 542 S HA 0.255 4.727 4.470 0.003 0.000 0.275 542 S C 0.749 175.316 174.600 -0.055 0.000 1.272 542 S CA -0.511 57.642 58.200 -0.077 0.000 1.050 542 S CB 1.148 64.308 63.200 -0.067 0.000 0.961 542 S HN 0.551 nan 8.310 nan 0.000 0.496 543 T N -2.122 112.396 114.554 -0.061 0.000 3.040 543 T HA 0.251 4.603 4.350 0.003 0.000 0.266 543 T C 0.137 174.811 174.700 -0.043 0.000 1.005 543 T CA -0.362 61.710 62.100 -0.047 0.000 0.906 543 T CB -0.258 68.581 68.868 -0.047 0.000 1.082 543 T HN 0.657 nan 8.240 nan 0.000 0.531 544 E N 2.929 123.100 120.200 -0.049 0.000 2.465 544 E HA 0.152 4.504 4.350 0.003 0.000 0.260 544 E C -0.280 176.303 176.600 -0.028 0.000 0.980 544 E CA 0.227 56.602 56.400 -0.042 0.000 0.927 544 E CB 0.204 29.876 29.700 -0.047 0.000 0.934 544 E HN 0.239 nan 8.360 nan 0.000 0.459 545 T N 4.111 118.651 114.554 -0.024 0.000 2.819 545 T HA -0.039 4.313 4.350 0.003 0.000 0.282 545 T C 0.882 175.574 174.700 -0.013 0.000 1.013 545 T CA 1.058 63.148 62.100 -0.017 0.000 1.159 545 T CB -0.147 68.711 68.868 -0.016 0.000 1.007 545 T HN 0.929 nan 8.240 nan 0.000 0.514 546 S N 1.459 117.154 115.700 -0.009 0.000 2.929 546 S HA -0.187 4.284 4.470 0.003 0.000 0.271 546 S C 0.242 174.842 174.600 -0.001 0.000 1.295 546 S CA 1.266 59.464 58.200 -0.003 0.000 1.277 546 S CB -1.269 61.929 63.200 -0.003 0.000 1.557 546 S HN 0.805 nan 8.310 nan 0.000 0.666 547 E N 0.552 120.748 120.200 -0.005 0.000 4.017 547 E HA 0.376 4.728 4.350 0.003 0.000 0.205 547 E C -0.739 175.857 176.600 -0.006 0.000 1.054 547 E CA -0.078 56.320 56.400 -0.002 0.000 1.398 547 E CB 1.415 31.111 29.700 -0.006 0.000 1.164 547 E HN 0.478 nan 8.360 nan 0.000 0.445 548 V N 2.397 122.308 119.914 -0.004 0.000 2.427 548 V HA 0.086 4.208 4.120 0.003 0.000 0.268 548 V C 0.865 176.961 176.094 0.003 0.000 1.046 548 V CA -0.256 62.039 62.300 -0.009 0.000 0.970 548 V CB 0.699 32.515 31.823 -0.012 0.000 1.001 548 V HN 0.303 nan 8.190 nan 0.000 0.476 549 S N 3.404 119.106 115.700 0.004 0.000 2.617 549 S HA 0.268 4.740 4.470 0.003 0.000 0.269 549 S C 0.893 175.490 174.600 -0.004 0.000 1.292 549 S CA -0.230 57.989 58.200 0.031 0.000 1.010 549 S CB 1.498 64.727 63.200 0.049 0.000 0.944 549 S HN 0.655 nan 8.310 nan 0.000 0.536 550 T N 0.579 115.126 114.554 -0.011 0.000 3.021 550 T HA 0.214 4.566 4.350 0.003 0.000 0.245 550 T C -0.519 173.946 174.700 -0.392 0.000 1.028 550 T CA 0.889 62.844 62.100 -0.242 0.000 1.139 550 T CB -0.288 68.374 68.868 -0.343 0.000 0.884 550 T HN 0.678 nan 8.240 nan 0.000 0.457 551 Y N 1.082 121.513 120.300 0.218 0.000 2.598 551 Y HA 0.655 5.206 4.550 0.003 0.000 0.340 551 Y C 0.176 176.283 175.900 0.345 0.000 1.038 551 Y CA -1.241 57.014 58.100 0.258 0.000 1.100 551 Y CB 1.910 40.532 38.460 0.271 0.000 1.281 551 Y HN 0.089 nan 8.280 nan 0.000 0.488 552 S N 1.364 117.343 115.700 0.465 0.000 2.595 552 S HA 0.811 5.283 4.470 0.003 0.000 0.270 552 S C -1.315 173.412 174.600 0.212 0.000 1.145 552 S CA -1.111 57.289 58.200 0.333 0.000 0.825 552 S CB 1.575 64.855 63.200 0.132 0.000 1.107 552 S HN 0.830 nan 8.310 nan 0.000 0.461 553 M N 0.243 119.936 119.600 0.153 0.000 2.421 553 M HA 0.807 5.289 4.480 0.003 0.000 0.287 553 M C -1.201 175.021 176.300 -0.129 0.000 1.183 553 M CA -0.574 54.691 55.300 -0.060 0.000 0.916 553 M CB 2.182 34.737 32.600 -0.075 0.000 1.701 553 M HN 0.983 nan 8.290 nan 0.000 0.470 554 S N 1.355 116.847 115.700 -0.348 0.000 2.570 554 S HA 0.877 5.349 4.470 0.003 0.000 0.286 554 S C -1.398 172.802 174.600 -0.665 0.000 1.099 554 S CA -0.653 57.384 58.200 -0.271 0.000 0.913 554 S CB 1.498 64.646 63.200 -0.086 0.000 1.085 554 S HN 0.617 nan 8.310 nan 0.000 0.480 555 F N 0.731 120.586 119.950 -0.159 0.000 2.445 555 F HA 0.509 5.038 4.527 0.003 0.000 0.348 555 F C 0.207 175.748 175.800 -0.432 0.000 1.125 555 F CA -0.448 57.311 58.000 -0.401 0.000 0.983 555 F CB 2.245 41.035 39.000 -0.348 0.000 1.198 555 F HN 0.553 nan 8.300 nan 0.000 0.436 556 T N 3.110 117.431 114.554 -0.388 0.000 2.815 556 T HA 0.259 4.611 4.350 0.003 0.000 0.289 556 T C -0.938 173.634 174.700 -0.213 0.000 1.000 556 T CA -0.554 61.447 62.100 -0.165 0.000 0.958 556 T CB 0.751 69.549 68.868 -0.117 0.000 0.944 556 T HN 0.399 nan 8.240 nan 0.000 0.442 557 W N 3.395 124.787 121.300 0.154 0.000 2.361 557 W HA 0.533 5.194 4.660 0.003 0.000 0.309 557 W C 0.514 177.165 176.519 0.221 0.000 1.122 557 W CA -0.806 56.697 57.345 0.263 0.000 1.208 557 W CB 1.332 31.096 29.460 0.507 0.000 1.246 557 W HN 0.663 nan 8.180 nan 0.000 0.490 558 S N 2.780 118.695 115.700 0.358 0.000 2.570 558 S HA 0.834 5.306 4.470 0.003 0.000 0.286 558 S C -1.233 173.546 174.600 0.299 0.000 1.099 558 S CA -0.725 57.505 58.200 0.050 0.000 0.913 558 S CB 2.187 65.334 63.200 -0.087 0.000 1.085 558 S HN 0.545 nan 8.310 nan 0.000 0.480 559 W N -0.379 120.985 121.300 0.106 0.000 2.961 559 W HA 0.672 5.334 4.660 0.003 0.000 0.368 559 W C -1.303 175.203 176.519 -0.023 0.000 1.213 559 W CA -1.058 56.336 57.345 0.081 0.000 1.173 559 W CB 0.057 29.635 29.460 0.196 0.000 1.487 559 W HN 0.625 nan 8.180 nan 0.000 0.585 560 E N 1.926 122.222 120.200 0.160 0.000 2.415 560 E HA 0.203 4.554 4.350 0.003 0.000 0.263 560 E C 0.385 176.980 176.600 -0.008 0.000 0.995 560 E CA 0.157 56.569 56.400 0.020 0.000 0.915 560 E CB 0.765 30.471 29.700 0.011 0.000 0.951 560 E HN 0.430 nan 8.360 nan 0.000 0.449 561 S N 2.183 117.841 115.700 -0.071 0.000 2.552 561 S HA 0.206 4.678 4.470 0.003 0.000 0.289 561 S C 1.214 175.806 174.600 -0.013 0.000 1.304 561 S CA -0.112 58.047 58.200 -0.069 0.000 1.063 561 S CB 0.938 64.093 63.200 -0.075 0.000 0.848 561 S HN 0.882 nan 8.310 nan 0.000 0.499 562 G N 2.203 111.016 108.800 0.021 0.000 2.217 562 G HA2 -0.232 3.730 3.960 0.003 0.000 0.246 562 G HA3 -0.232 3.730 3.960 0.003 0.000 0.246 562 G C -0.019 174.901 174.900 0.032 0.000 0.990 562 G CA 0.306 45.423 45.100 0.028 0.000 0.627 562 G HN 0.817 nan 8.290 nan 0.000 0.522 563 K N -0.733 119.672 120.400 0.009 0.000 2.095 563 K HA 0.556 4.878 4.320 0.003 0.000 0.252 563 K C 0.622 177.166 176.600 -0.092 0.000 0.977 563 K CA -0.662 55.526 56.287 -0.166 0.000 0.900 563 K CB 0.714 32.862 32.500 -0.587 0.000 1.060 563 K HN 0.324 nan 8.250 nan 0.000 0.449 564 Y N -1.140 119.171 120.300 0.019 0.000 4.409 564 Y HA -0.278 4.274 4.550 0.003 0.000 0.228 564 Y C 1.536 177.424 175.900 -0.021 0.000 1.108 564 Y CA 0.938 58.986 58.100 -0.086 0.000 1.955 564 Y CB -3.305 34.919 38.460 -0.393 0.000 1.615 564 Y HN 0.867 nan 8.280 nan 0.000 0.665 565 T N -4.837 109.814 114.554 0.162 0.000 2.833 565 T HA -0.143 4.209 4.350 0.003 0.000 0.269 565 T C 1.624 176.375 174.700 0.086 0.000 1.054 565 T CA 1.749 63.925 62.100 0.127 0.000 1.135 565 T CB -0.391 68.534 68.868 0.095 0.000 0.869 565 T HN 0.640 nan 8.240 nan 0.000 0.466 566 T N -1.207 113.391 114.554 0.073 0.000 3.086 566 T HA 0.227 4.579 4.350 0.003 0.000 0.250 566 T C 0.379 175.100 174.700 0.034 0.000 1.074 566 T CA -0.511 61.615 62.100 0.045 0.000 0.988 566 T CB -0.015 68.872 68.868 0.032 0.000 0.988 566 T HN 0.304 nan 8.240 nan 0.000 0.530 567 E N 2.171 122.396 120.200 0.041 0.000 2.349 567 E HA 0.278 4.629 4.350 0.003 0.000 0.265 567 E C -0.394 176.238 176.600 0.052 0.000 1.064 567 E CA -0.150 56.263 56.400 0.022 0.000 0.886 567 E CB 1.112 30.793 29.700 -0.031 0.000 1.036 567 E HN 0.161 nan 8.360 nan 0.000 0.413 568 T N 2.190 116.809 114.554 0.108 0.000 2.817 568 T HA 0.145 4.497 4.350 0.003 0.000 0.293 568 T C -0.142 174.599 174.700 0.069 0.000 0.964 568 T CA -0.350 61.820 62.100 0.116 0.000 1.085 568 T CB 0.014 68.954 68.868 0.121 0.000 0.921 568 T HN 0.218 nan 8.240 nan 0.000 0.502 569 F N 3.648 123.507 119.950 -0.152 0.000 2.502 569 F HA 0.476 5.004 4.527 0.002 0.000 0.371 569 F C 0.165 175.741 175.800 -0.374 0.000 1.083 569 F CA -0.930 56.891 58.000 -0.299 0.000 1.174 569 F CB -0.260 38.599 39.000 -0.234 0.000 1.096 569 F HN 0.594 nan 8.300 nan 0.000 0.545 570 A N 4.298 126.454 122.820 -1.106 0.000 2.466 570 A HA 0.555 4.876 4.320 0.003 0.000 0.284 570 A C -0.461 176.520 177.584 -1.006 0.000 1.049 570 A CA -0.315 51.146 52.037 -0.960 0.000 0.760 570 A CB 0.607 19.162 19.000 -0.742 0.000 1.274 570 A HN 0.757 nan 8.150 nan 0.000 0.412 571 T N 0.103 114.134 114.554 -0.872 0.000 2.929 571 T HA 0.565 4.917 4.350 0.003 0.000 0.284 571 T C 0.058 174.594 174.700 -0.273 0.000 1.014 571 T CA -0.686 61.049 62.100 -0.609 0.000 1.051 571 T CB 0.645 69.135 68.868 -0.631 0.000 1.028 571 T HN 0.596 nan 8.240 nan 0.000 0.485 572 N N 0.942 119.576 118.700 -0.111 0.000 2.503 572 N HA 0.314 5.055 4.740 0.003 0.000 0.267 572 N C -0.156 175.411 175.510 0.096 0.000 1.214 572 N CA -0.528 52.527 53.050 0.008 0.000 0.959 572 N CB 0.540 39.077 38.487 0.084 0.000 1.142 572 N HN 0.570 nan 8.380 nan 0.000 0.455 573 S N 1.060 116.814 115.700 0.090 0.000 2.552 573 S HA -0.018 4.453 4.470 0.003 0.000 0.289 573 S C -0.836 173.915 174.600 0.251 0.000 1.304 573 S CA 0.211 58.495 58.200 0.139 0.000 1.063 573 S CB -0.099 63.150 63.200 0.081 0.000 0.848 573 S HN 0.420 nan 8.310 nan 0.000 0.499 574 Y N 1.686 122.092 120.300 0.176 0.000 2.421 574 Y HA 0.384 4.936 4.550 0.003 0.000 0.339 574 Y C -0.307 175.775 175.900 0.302 0.000 0.996 574 Y CA -0.515 57.726 58.100 0.236 0.000 1.046 574 Y CB 1.425 40.057 38.460 0.287 0.000 1.226 574 Y HN 0.537 nan 8.280 nan 0.000 0.445 575 T N 7.499 121.889 114.554 -0.272 0.000 2.829 575 T HA 0.623 4.975 4.350 0.003 0.000 0.282 575 T C -1.264 173.397 174.700 -0.066 0.000 0.990 575 T CA -0.207 61.834 62.100 -0.099 0.000 1.028 575 T CB 0.372 69.178 68.868 -0.103 0.000 0.951 575 T HN 0.488 nan 8.240 nan 0.000 0.460 576 F N -0.388 119.560 119.950 -0.004 0.000 2.711 576 F HA 0.845 5.374 4.527 0.003 0.000 0.313 576 F C -0.564 175.313 175.800 0.128 0.000 1.141 576 F CA -1.389 56.666 58.000 0.093 0.000 0.941 576 F CB 0.980 40.152 39.000 0.287 0.000 1.349 576 F HN 0.548 nan 8.300 nan 0.000 0.464 577 S N 0.222 116.047 115.700 0.209 0.000 2.627 577 S HA 0.913 5.385 4.470 0.003 0.000 0.283 577 S C -1.695 173.080 174.600 0.291 0.000 1.127 577 S CA -0.588 57.631 58.200 0.030 0.000 0.863 577 S CB 2.297 65.482 63.200 -0.025 0.000 1.121 577 S HN 1.600 nan 8.310 nan 0.000 0.479 578 Y N -1.417 118.973 120.300 0.150 0.000 2.609 578 Y HA 0.721 5.273 4.550 0.003 0.000 0.336 578 Y C -1.194 174.844 175.900 0.231 0.000 1.129 578 Y CA -1.665 56.570 58.100 0.225 0.000 1.040 578 Y CB 0.377 38.933 38.460 0.161 0.000 1.310 578 Y HN 0.689 nan 8.280 nan 0.000 0.460 579 I N 3.012 123.909 120.570 0.544 0.000 2.556 579 I HA 0.451 4.623 4.170 0.003 0.000 0.284 579 I C 0.588 176.915 176.117 0.349 0.000 1.114 579 I CA -0.146 61.334 61.300 0.299 0.000 1.418 579 I CB 0.771 38.865 38.000 0.156 0.000 1.394 579 I HN 0.827 nan 8.210 nan 0.000 0.552 580 A N 4.775 127.665 122.820 0.117 0.000 2.302 580 A HA 0.242 4.563 4.320 0.003 0.000 0.285 580 A C 0.840 178.464 177.584 0.066 0.000 1.105 580 A CA -0.460 51.630 52.037 0.089 0.000 0.816 580 A CB 1.005 19.956 19.000 -0.081 0.000 1.067 580 A HN 0.754 nan 8.150 nan 0.000 0.489 581 Q N 0.339 120.164 119.800 0.042 0.000 2.119 581 Q HA -0.081 4.261 4.340 0.003 0.000 0.201 581 Q C 0.502 176.502 176.000 0.000 0.000 0.972 581 Q CA 2.280 58.105 55.803 0.035 0.000 0.847 581 Q CB -0.044 28.676 28.738 -0.029 0.000 0.903 581 Q HN 0.877 nan 8.270 nan 0.000 0.433 582 E N 0.000 120.170 120.200 -0.051 0.000 2.725 582 E HA 0.000 4.352 4.350 0.003 0.000 0.291 582 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 582 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 582 E HN 0.000 nan 8.360 nan 0.000 0.440