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 3ba5_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPAGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.828 175.800 0.047 0.000 0.967 1 F CA 0.000 58.029 58.000 0.048 0.000 1.383 1 F CB 0.000 39.021 39.000 0.035 0.000 1.145 2 N N 3.245 121.959 118.700 0.024 0.000 2.430 2 N HA 0.460 5.200 4.740 -0.001 0.000 0.265 2 N C -0.552 174.882 175.510 -0.126 0.000 1.100 2 N CA 0.153 53.186 53.050 -0.028 0.000 0.961 2 N CB 1.590 40.094 38.487 0.028 0.000 1.075 2 N HN 0.311 nan 8.380 nan 0.000 0.478 3 L N 3.510 124.624 121.223 -0.183 0.000 2.334 3 L HA 0.561 4.900 4.340 -0.001 0.000 0.272 3 L C -1.940 174.869 176.870 -0.102 0.000 1.020 3 L CA -1.894 52.828 54.840 -0.198 0.000 0.812 3 L CB 1.597 43.486 42.059 -0.283 0.000 1.264 3 L HN 0.259 nan 8.230 nan 0.000 0.439 4 P HA 0.307 nan 4.420 nan 0.000 0.276 4 P C -2.536 174.721 177.300 -0.071 0.000 1.244 4 P CA -1.102 61.964 63.100 -0.056 0.000 0.801 4 P CB 0.331 32.007 31.700 -0.040 0.000 1.006 5 P HA 0.209 nan 4.420 nan 0.000 0.342 5 P C 0.260 177.498 177.300 -0.103 0.000 1.369 5 P CA 0.344 63.401 63.100 -0.073 0.000 0.800 5 P CB -0.401 31.269 31.700 -0.049 0.000 1.884 6 G N 0.043 108.782 108.800 -0.102 0.000 2.901 6 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.654 6 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.654 6 G C -0.475 174.275 174.900 -0.251 0.000 1.550 6 G CA 0.071 45.093 45.100 -0.130 0.000 0.978 6 G HN 1.094 nan 8.290 nan 0.000 0.566 7 N N -2.108 116.420 118.700 -0.287 0.000 3.343 7 N HA 0.678 5.417 4.740 -0.001 0.000 0.330 7 N C -0.105 175.116 175.510 -0.482 0.000 1.560 7 N CA -0.805 51.938 53.050 -0.513 0.000 0.752 7 N CB 0.494 38.823 38.487 -0.264 0.000 1.863 7 N HN 0.469 nan 8.380 nan 0.000 0.636 8 Y N -0.998 119.320 120.300 0.029 0.000 2.636 8 Y HA 0.482 5.032 4.550 -0.001 0.000 0.260 8 Y C 1.223 177.137 175.900 0.023 0.000 1.177 8 Y CA -0.644 57.475 58.100 0.032 0.000 1.209 8 Y CB 0.075 38.559 38.460 0.040 0.000 1.166 8 Y HN 0.430 nan 8.280 nan 0.000 0.531 9 K N 0.934 121.384 120.400 0.084 0.000 2.097 9 K HA -0.074 4.246 4.320 -0.001 0.000 0.206 9 K C 0.385 177.018 176.600 0.056 0.000 1.049 9 K CA 1.287 57.612 56.287 0.064 0.000 0.933 9 K CB 0.143 32.658 32.500 0.025 0.000 0.717 9 K HN 0.221 nan 8.250 nan 0.000 0.442 10 K N 0.223 120.652 120.400 0.049 0.000 2.350 10 K HA 0.318 4.638 4.320 -0.001 0.000 0.241 10 K C -2.677 173.948 176.600 0.042 0.000 0.994 10 K CA -2.267 54.041 56.287 0.034 0.000 0.839 10 K CB 1.737 34.247 32.500 0.016 0.000 1.244 10 K HN -0.158 nan 8.250 nan 0.000 0.443 11 P HA 0.087 nan 4.420 nan 0.000 0.272 11 P C -1.029 176.281 177.300 0.016 0.000 1.240 11 P CA -0.102 63.006 63.100 0.014 0.000 0.791 11 P CB 0.730 32.423 31.700 -0.012 0.000 0.978 12 K N 0.717 121.128 120.400 0.018 0.000 2.495 12 K HA 0.547 4.866 4.320 -0.001 0.000 0.268 12 K C -0.458 176.158 176.600 0.026 0.000 1.008 12 K CA -0.921 55.385 56.287 0.032 0.000 0.882 12 K CB 1.546 34.087 32.500 0.068 0.000 1.443 12 K HN 0.413 nan 8.250 nan 0.000 0.447 13 L N 1.864 123.122 121.223 0.059 0.000 2.309 13 L HA 0.481 4.821 4.340 -0.001 0.000 0.282 13 L C -0.136 176.880 176.870 0.243 0.000 1.036 13 L CA -0.895 54.007 54.840 0.104 0.000 0.806 13 L CB 0.866 42.953 42.059 0.046 0.000 1.220 13 L HN 0.270 nan 8.230 nan 0.000 0.429 14 L N 4.014 125.396 121.223 0.266 0.000 2.287 14 L HA 0.283 4.623 4.340 -0.001 0.000 0.280 14 L C -0.738 176.479 176.870 0.579 0.000 1.055 14 L CA -0.479 54.551 54.840 0.316 0.000 0.863 14 L CB 0.470 42.520 42.059 -0.016 0.000 1.245 14 L HN 0.485 nan 8.230 nan 0.000 0.432 15 Y N 3.634 124.204 120.300 0.451 0.000 2.365 15 Y HA 0.179 4.728 4.550 -0.001 0.000 0.340 15 Y C 0.077 176.060 175.900 0.137 0.000 1.016 15 Y CA -0.295 57.957 58.100 0.254 0.000 1.196 15 Y CB 1.066 39.636 38.460 0.183 0.000 1.167 15 Y HN 0.556 nan 8.280 nan 0.000 0.509 16 C N 6.913 125.855 119.300 -0.596 0.000 2.303 16 C HA 0.264 4.724 4.460 -0.001 0.000 0.341 16 C C 1.474 175.910 174.990 -0.923 0.000 1.244 16 C CA 0.179 58.677 59.018 -0.867 0.000 1.765 16 C CB -1.110 26.166 27.740 -0.774 0.000 2.379 16 C HN 1.056 nan 8.230 nan 0.000 0.530 17 S N 4.298 119.638 115.700 -0.600 0.000 2.474 17 S HA -0.150 4.319 4.470 -0.001 0.000 0.235 17 S C 1.626 176.034 174.600 -0.320 0.000 0.997 17 S CA 1.276 59.276 58.200 -0.334 0.000 0.949 17 S CB -0.421 62.741 63.200 -0.064 0.000 0.766 17 S HN 0.882 nan 8.310 nan 0.000 0.517 18 N N 2.924 121.394 118.700 -0.383 0.000 2.006 18 N HA -0.051 4.688 4.740 -0.001 0.000 0.196 18 N C 1.557 176.949 175.510 -0.196 0.000 1.057 18 N CA 2.127 55.017 53.050 -0.267 0.000 0.853 18 N CB -0.981 37.340 38.487 -0.277 0.000 1.051 18 N HN 0.503 nan 8.380 nan 0.000 0.423 19 G N -2.950 105.741 108.800 -0.181 0.000 3.192 19 G HA2 0.373 4.333 3.960 -0.001 0.000 0.239 19 G HA3 0.373 4.333 3.960 -0.001 0.000 0.239 19 G C 0.591 175.280 174.900 -0.351 0.000 1.084 19 G CA 0.287 45.309 45.100 -0.130 0.000 0.784 19 G HN 0.696 nan 8.290 nan 0.000 0.540 20 G N 0.015 108.510 108.800 -0.508 0.000 2.147 20 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.244 20 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.244 20 G C -0.005 174.396 174.900 -0.831 0.000 1.005 20 G CA 0.208 44.881 45.100 -0.713 0.000 0.713 20 G HN 0.709 nan 8.290 nan 0.000 0.515 21 H N -1.131 117.574 119.070 -0.609 0.000 2.483 21 H HA 0.663 5.219 4.556 -0.000 0.000 0.338 21 H C 0.098 175.142 175.328 -0.473 0.000 1.152 21 H CA -0.372 55.407 56.048 -0.448 0.000 1.264 21 H CB 0.665 30.307 29.762 -0.202 0.000 1.510 21 H HN 0.133 nan 8.280 nan 0.000 0.530 22 F N 1.284 121.338 119.950 0.173 0.000 2.404 22 F HA 0.169 4.696 4.527 -0.001 0.000 0.339 22 F C 0.100 175.990 175.800 0.151 0.000 1.105 22 F CA -0.956 57.150 58.000 0.177 0.000 1.087 22 F CB 0.549 39.643 39.000 0.157 0.000 1.143 22 F HN 0.277 nan 8.300 nan 0.000 0.491 23 L N 4.186 125.596 121.223 0.311 0.000 2.453 23 L HA 0.275 4.614 4.340 -0.001 0.000 0.272 23 L C -0.069 176.874 176.870 0.121 0.000 1.182 23 L CA 0.321 55.255 54.840 0.157 0.000 0.858 23 L CB 0.134 42.199 42.059 0.011 0.000 1.120 23 L HN 0.715 nan 8.230 nan 0.000 0.474 24 R N 5.213 125.761 120.500 0.081 0.000 2.628 24 R HA 0.613 4.952 4.340 -0.001 0.000 0.288 24 R C -1.538 174.778 176.300 0.027 0.000 0.980 24 R CA -0.631 55.516 56.100 0.078 0.000 0.891 24 R CB 1.116 31.482 30.300 0.110 0.000 1.188 24 R HN 0.730 nan 8.270 nan 0.000 0.450 25 I N 6.385 126.967 120.570 0.020 0.000 2.405 25 I HA 0.245 4.415 4.170 -0.001 0.000 0.280 25 I C -0.131 175.945 176.117 -0.069 0.000 1.027 25 I CA -0.658 60.629 61.300 -0.021 0.000 1.161 25 I CB 1.408 39.388 38.000 -0.034 0.000 1.300 25 I HN 0.438 nan 8.210 nan 0.000 0.463 26 L N 7.432 128.580 121.223 -0.126 0.000 2.464 26 L HA 0.209 4.549 4.340 -0.001 0.000 0.264 26 L C -1.201 175.507 176.870 -0.270 0.000 1.199 26 L CA -1.314 53.343 54.840 -0.304 0.000 0.818 26 L CB 0.426 42.372 42.059 -0.189 0.000 1.102 26 L HN 0.293 nan 8.230 nan 0.000 0.473 27 P HA -0.223 nan 4.420 nan 0.000 0.217 27 P C 1.114 178.365 177.300 -0.082 0.000 1.151 27 P CA 1.551 64.546 63.100 -0.175 0.000 0.849 27 P CB 0.160 31.772 31.700 -0.146 0.000 0.787 28 A N -1.362 121.411 122.820 -0.078 0.000 2.172 28 A HA 0.214 4.534 4.320 -0.001 0.000 0.216 28 A C 1.813 179.395 177.584 -0.004 0.000 1.154 28 A CA 1.489 53.507 52.037 -0.032 0.000 0.701 28 A CB -1.349 17.632 19.000 -0.030 0.000 0.789 28 A HN 0.301 nan 8.150 nan 0.000 0.465 29 G N -1.750 107.047 108.800 -0.005 0.000 2.179 29 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.220 29 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.220 29 G C 0.449 175.387 174.900 0.063 0.000 0.990 29 G CA 0.599 45.729 45.100 0.050 0.000 0.646 29 G HN 1.369 nan 8.290 nan 0.000 0.517 30 T N -1.265 113.300 114.554 0.019 0.000 2.899 30 T HA 0.707 5.057 4.350 -0.001 0.000 0.284 30 T C -0.066 174.639 174.700 0.008 0.000 1.004 30 T CA -0.331 61.782 62.100 0.022 0.000 1.043 30 T CB 2.836 71.704 68.868 -0.000 0.000 1.013 30 T HN 0.865 nan 8.240 nan 0.000 0.518 31 V N 3.042 122.965 119.914 0.015 0.000 2.656 31 V HA 0.680 4.800 4.120 -0.001 0.000 0.307 31 V C -0.759 175.331 176.094 -0.007 0.000 1.051 31 V CA -0.683 61.617 62.300 0.000 0.000 0.893 31 V CB 1.627 33.449 31.823 -0.001 0.000 0.999 31 V HN 1.254 nan 8.190 nan 0.000 0.426 32 D N 2.683 123.078 120.400 -0.008 0.000 3.145 32 D HA 0.627 5.266 4.640 -0.001 0.000 0.345 32 D C -0.275 176.019 176.300 -0.010 0.000 1.391 32 D CA -0.096 53.888 54.000 -0.027 0.000 0.930 32 D CB 1.406 42.186 40.800 -0.033 0.000 1.451 32 D HN 0.791 nan 8.370 nan 0.000 0.555 33 G N -1.759 107.011 108.800 -0.050 0.000 2.619 33 G HA2 0.574 4.533 3.960 -0.001 0.000 0.296 33 G HA3 0.574 4.533 3.960 -0.001 0.000 0.296 33 G C -1.401 173.567 174.900 0.114 0.000 1.334 33 G CA -0.440 44.675 45.100 0.026 0.000 0.934 33 G HN 0.572 nan 8.290 nan 0.000 0.476 34 T N -1.012 113.708 114.554 0.277 0.000 2.900 34 T HA 0.441 4.790 4.350 -0.001 0.000 0.303 34 T C 0.594 175.494 174.700 0.334 0.000 1.142 34 T CA -0.661 61.630 62.100 0.318 0.000 1.007 34 T CB 1.696 70.702 68.868 0.230 0.000 1.156 34 T HN 0.395 nan 8.240 nan 0.000 0.490 35 R N 1.026 121.651 120.500 0.208 0.000 2.317 35 R HA 0.131 4.471 4.340 -0.001 0.000 0.208 35 R C -0.211 176.274 176.300 0.308 0.000 0.914 35 R CA -0.119 56.046 56.100 0.108 0.000 1.060 35 R CB 0.119 30.371 30.300 -0.080 0.000 1.015 35 R HN 0.515 nan 8.270 nan 0.000 0.498 36 D N 1.307 121.869 120.400 0.270 0.000 2.359 36 D HA -0.015 4.624 4.640 -0.001 0.000 0.250 36 D C 1.046 177.446 176.300 0.167 0.000 1.264 36 D CA 0.008 54.125 54.000 0.196 0.000 0.911 36 D CB 0.679 41.552 40.800 0.122 0.000 1.056 36 D HN -0.221 nan 8.370 nan 0.000 0.499 37 R N 2.259 122.836 120.500 0.128 0.000 2.241 37 R HA -0.105 4.235 4.340 -0.001 0.000 0.224 37 R C 1.459 177.674 176.300 -0.142 0.000 1.101 37 R CA 0.970 56.984 56.100 -0.143 0.000 0.995 37 R CB -0.471 29.794 30.300 -0.057 0.000 0.870 37 R HN 0.511 nan 8.270 nan 0.000 0.463 38 S N -0.376 115.295 115.700 -0.048 0.000 2.593 38 S HA -0.007 4.462 4.470 -0.001 0.000 0.217 38 S C 0.495 175.061 174.600 -0.056 0.000 0.966 38 S CA -0.433 57.736 58.200 -0.052 0.000 0.914 38 S CB 0.000 63.188 63.200 -0.021 0.000 0.776 38 S HN 0.120 nan 8.310 nan 0.000 0.523 39 D N 1.559 121.933 120.400 -0.043 0.000 2.425 39 D HA 0.035 4.674 4.640 -0.001 0.000 0.247 39 D C 0.490 176.726 176.300 -0.107 0.000 1.147 39 D CA 0.090 54.072 54.000 -0.030 0.000 0.879 39 D CB 0.905 41.733 40.800 0.048 0.000 1.179 39 D HN 0.234 nan 8.370 nan 0.000 0.456 40 Q N 2.166 121.844 119.800 -0.203 0.000 2.444 40 Q HA -0.056 4.284 4.340 -0.001 0.000 0.206 40 Q C 0.349 176.080 176.000 -0.449 0.000 0.948 40 Q CA 0.661 56.260 55.803 -0.340 0.000 0.946 40 Q CB -0.007 28.484 28.738 -0.412 0.000 1.027 40 Q HN 0.587 nan 8.270 nan 0.000 0.513 41 H N -0.571 118.487 119.070 -0.021 0.000 2.528 41 H HA 0.204 4.760 4.556 -0.001 0.000 0.282 41 H C 1.427 176.744 175.328 -0.017 0.000 1.097 41 H CA -0.077 55.959 56.048 -0.019 0.000 1.121 41 H CB 0.296 30.054 29.762 -0.007 0.000 1.590 41 H HN 0.180 nan 8.280 nan 0.000 0.553 42 I N -2.397 118.193 120.570 0.032 0.000 4.082 42 I HA 0.232 4.401 4.170 -0.001 0.000 0.337 42 I C -0.410 175.691 176.117 -0.027 0.000 1.352 42 I CA -0.363 60.953 61.300 0.027 0.000 1.097 42 I CB 0.376 38.387 38.000 0.017 0.000 1.048 42 I HN -0.113 nan 8.210 nan 0.000 0.393 43 Q N 2.959 122.727 119.800 -0.054 0.000 2.307 43 Q HA 0.622 4.961 4.340 -0.001 0.000 0.259 43 Q C -0.952 175.018 176.000 -0.051 0.000 0.998 43 Q CA 0.525 56.291 55.803 -0.062 0.000 0.923 43 Q CB 1.576 30.269 28.738 -0.075 0.000 1.196 43 Q HN 0.438 nan 8.270 nan 0.000 0.416 44 L N 1.877 123.072 121.223 -0.047 0.000 2.362 44 L HA 0.549 4.889 4.340 -0.001 0.000 0.271 44 L C -0.437 176.405 176.870 -0.047 0.000 1.002 44 L CA -1.253 53.549 54.840 -0.064 0.000 0.818 44 L CB 1.961 43.967 42.059 -0.089 0.000 1.298 44 L HN 0.418 nan 8.230 nan 0.000 0.420 45 Q N 2.480 122.244 119.800 -0.061 0.000 2.348 45 Q HA 0.582 4.922 4.340 -0.001 0.000 0.265 45 Q C -1.555 174.431 176.000 -0.024 0.000 0.998 45 Q CA -0.325 55.462 55.803 -0.026 0.000 0.831 45 Q CB 1.583 30.297 28.738 -0.040 0.000 1.251 45 Q HN 0.439 nan 8.270 nan 0.000 0.456 46 L N 2.347 123.589 121.223 0.031 0.000 2.360 46 L HA 0.749 5.089 4.340 -0.001 0.000 0.271 46 L C -0.293 176.508 176.870 -0.116 0.000 1.057 46 L CA 0.008 54.841 54.840 -0.011 0.000 0.803 46 L CB 1.897 44.010 42.059 0.090 0.000 1.207 46 L HN 0.866 nan 8.230 nan 0.000 0.445 47 S N 0.365 115.898 115.700 -0.279 0.000 2.536 47 S HA 0.885 5.354 4.470 -0.001 0.000 0.271 47 S C -0.897 173.386 174.600 -0.528 0.000 1.134 47 S CA -0.811 57.185 58.200 -0.339 0.000 0.897 47 S CB 1.634 64.822 63.200 -0.020 0.000 1.094 47 S HN 0.776 nan 8.310 nan 0.000 0.473 48 A N 1.658 124.144 122.820 -0.557 0.000 2.289 48 A HA 0.627 4.946 4.320 -0.001 0.000 0.298 48 A C 0.869 178.353 177.584 -0.168 0.000 1.208 48 A CA -0.534 51.294 52.037 -0.348 0.000 0.845 48 A CB 0.239 19.183 19.000 -0.094 0.000 1.125 48 A HN 0.857 nan 8.150 nan 0.000 0.517 49 E N 1.075 121.150 120.200 -0.209 0.000 2.190 49 E HA 0.104 4.454 4.350 -0.001 0.000 0.191 49 E C 0.040 176.589 176.600 -0.086 0.000 0.978 49 E CA 0.874 57.162 56.400 -0.185 0.000 0.839 49 E CB 0.404 29.891 29.700 -0.355 0.000 0.787 49 E HN 0.572 nan 8.360 nan 0.000 0.473 50 S N -0.800 114.867 115.700 -0.055 0.000 2.596 50 S HA 0.313 4.783 4.470 -0.001 0.000 0.270 50 S C -0.715 173.922 174.600 0.062 0.000 1.155 50 S CA -0.743 57.463 58.200 0.010 0.000 0.827 50 S CB 2.248 65.453 63.200 0.007 0.000 1.130 50 S HN -0.121 nan 8.310 nan 0.000 0.467 51 V N 2.343 122.329 119.914 0.120 0.000 2.557 51 V HA 0.339 4.458 4.120 -0.001 0.000 0.301 51 V C 1.546 177.755 176.094 0.192 0.000 1.026 51 V CA 1.598 64.002 62.300 0.174 0.000 1.137 51 V CB -0.222 31.752 31.823 0.253 0.000 0.917 51 V HN 1.406 nan 8.190 nan 0.000 0.484 52 G N 3.828 112.692 108.800 0.106 0.000 2.184 52 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.264 52 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.264 52 G C 0.025 174.976 174.900 0.087 0.000 0.975 52 G CA 0.310 45.438 45.100 0.046 0.000 0.642 52 G HN 0.707 nan 8.290 nan 0.000 0.536 53 E N -0.100 120.138 120.200 0.063 0.000 2.158 53 E HA 0.574 4.924 4.350 -0.001 0.000 0.271 53 E C 0.103 176.663 176.600 -0.068 0.000 0.911 53 E CA -0.410 55.995 56.400 0.009 0.000 0.767 53 E CB 2.576 32.250 29.700 -0.043 0.000 1.120 53 E HN 0.739 nan 8.360 nan 0.000 0.405 54 V N -0.014 119.886 119.914 -0.024 0.000 3.102 54 V HA 0.565 4.685 4.120 -0.001 0.000 0.312 54 V C -1.326 174.757 176.094 -0.018 0.000 1.135 54 V CA -0.915 61.327 62.300 -0.097 0.000 1.022 54 V CB 1.218 33.039 31.823 -0.004 0.000 1.056 54 V HN 0.478 nan 8.190 nan 0.000 0.436 55 Y N 1.108 121.439 120.300 0.052 0.000 2.457 55 Y HA 0.777 5.326 4.550 -0.001 0.000 0.333 55 Y C 0.107 176.033 175.900 0.042 0.000 1.119 55 Y CA -1.543 56.646 58.100 0.149 0.000 1.143 55 Y CB 1.830 40.433 38.460 0.238 0.000 1.230 55 Y HN 0.570 nan 8.280 nan 0.000 0.469 56 I N 2.987 123.689 120.570 0.220 0.000 2.411 56 I HA 0.348 4.518 4.170 -0.001 0.000 0.284 56 I C -0.719 175.343 176.117 -0.093 0.000 1.012 56 I CA -0.661 60.615 61.300 -0.040 0.000 1.119 56 I CB 1.496 39.353 38.000 -0.237 0.000 1.261 56 I HN 0.416 nan 8.210 nan 0.000 0.448 57 K N 4.254 124.550 120.400 -0.173 0.000 2.316 57 K HA 0.460 4.780 4.320 -0.001 0.000 0.251 57 K C -0.386 176.088 176.600 -0.209 0.000 0.934 57 K CA -0.511 55.586 56.287 -0.316 0.000 0.802 57 K CB 1.988 34.158 32.500 -0.551 0.000 1.171 57 K HN 0.487 nan 8.250 nan 0.000 0.426 58 S N 1.880 117.469 115.700 -0.183 0.000 2.510 58 S HA -0.000 4.469 4.470 -0.001 0.000 0.279 58 S C 1.110 175.650 174.600 -0.100 0.000 1.284 58 S CA 0.099 58.239 58.200 -0.099 0.000 1.059 58 S CB 0.520 63.691 63.200 -0.048 0.000 0.901 58 S HN 0.737 nan 8.310 nan 0.000 0.491 59 T N 2.080 116.589 114.554 -0.074 0.000 2.985 59 T HA -0.017 4.333 4.350 -0.001 0.000 0.266 59 T C 1.447 176.116 174.700 -0.051 0.000 1.076 59 T CA 1.003 63.061 62.100 -0.069 0.000 1.135 59 T CB -0.312 68.520 68.868 -0.059 0.000 0.890 59 T HN 0.646 nan 8.240 nan 0.000 0.480 60 E N 2.089 122.269 120.200 -0.033 0.000 2.072 60 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 60 E C 2.197 178.811 176.600 0.023 0.000 0.982 60 E CA 1.801 58.191 56.400 -0.016 0.000 0.803 60 E CB -0.349 29.327 29.700 -0.040 0.000 0.755 60 E HN 0.749 nan 8.360 nan 0.000 0.453 61 T N -4.898 109.678 114.554 0.036 0.000 2.975 61 T HA 0.349 4.699 4.350 -0.001 0.000 0.257 61 T C 1.481 176.170 174.700 -0.019 0.000 1.003 61 T CA 0.502 62.619 62.100 0.027 0.000 0.932 61 T CB 0.569 69.465 68.868 0.047 0.000 1.087 61 T HN 0.295 nan 8.240 nan 0.000 0.512 62 G N 1.408 110.168 108.800 -0.068 0.000 2.179 62 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 62 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 62 G C -0.077 174.710 174.900 -0.189 0.000 0.977 62 G CA 0.223 45.245 45.100 -0.130 0.000 0.641 62 G HN 0.702 nan 8.290 nan 0.000 0.533 63 Q N -0.597 119.133 119.800 -0.117 0.000 2.373 63 Q HA 0.493 4.833 4.340 -0.001 0.000 0.255 63 Q C -0.476 175.420 176.000 -0.173 0.000 0.980 63 Q CA -0.121 55.645 55.803 -0.062 0.000 0.882 63 Q CB 0.532 29.262 28.738 -0.013 0.000 1.249 63 Q HN 0.424 nan 8.270 nan 0.000 0.438 64 Y N 0.947 121.187 120.300 -0.101 0.000 2.323 64 Y HA 0.243 4.793 4.550 -0.001 0.000 0.331 64 Y C -0.018 175.805 175.900 -0.130 0.000 1.092 64 Y CA -0.869 57.159 58.100 -0.119 0.000 1.150 64 Y CB 0.737 39.095 38.460 -0.170 0.000 1.200 64 Y HN 0.505 nan 8.280 nan 0.000 0.472 65 L N 3.282 124.532 121.223 0.044 0.000 2.453 65 L HA 0.556 4.896 4.340 -0.001 0.000 0.272 65 L C -0.201 176.734 176.870 0.107 0.000 1.182 65 L CA 0.356 55.179 54.840 -0.027 0.000 0.858 65 L CB -0.147 41.820 42.059 -0.154 0.000 1.120 65 L HN 0.751 nan 8.230 nan 0.000 0.474 66 A N 6.109 128.866 122.820 -0.105 0.000 2.587 66 A HA 0.697 5.017 4.320 -0.001 0.000 0.293 66 A C -1.218 176.381 177.584 0.025 0.000 1.087 66 A CA -0.684 51.291 52.037 -0.102 0.000 0.692 66 A CB 1.369 19.973 19.000 -0.661 0.000 1.291 66 A HN 0.757 nan 8.150 nan 0.000 0.407 67 M N 2.395 122.154 119.600 0.264 0.000 2.181 67 M HA 0.427 4.906 4.480 -0.001 0.000 0.323 67 M C -0.833 175.737 176.300 0.450 0.000 1.004 67 M CA -0.600 54.927 55.300 0.377 0.000 0.941 67 M CB 1.139 34.002 32.600 0.438 0.000 1.579 67 M HN 0.961 nan 8.290 nan 0.000 0.427 68 D N 2.044 122.723 120.400 0.466 0.000 2.447 68 D HA 0.059 4.699 4.640 -0.001 0.000 0.265 68 D C 0.726 177.202 176.300 0.292 0.000 1.250 68 D CA -0.237 53.977 54.000 0.356 0.000 1.046 68 D CB 0.361 41.250 40.800 0.149 0.000 1.095 68 D HN 0.586 nan 8.370 nan 0.000 0.555 69 T N -1.709 112.986 114.554 0.234 0.000 2.977 69 T HA -0.114 4.236 4.350 -0.001 0.000 0.271 69 T C 0.400 175.228 174.700 0.213 0.000 1.105 69 T CA 1.071 63.319 62.100 0.247 0.000 1.116 69 T CB -0.411 68.566 68.868 0.181 0.000 0.878 69 T HN 0.326 nan 8.240 nan 0.000 0.509 70 D N -0.274 120.189 120.400 0.105 0.000 2.424 70 D HA 0.296 4.935 4.640 -0.001 0.000 0.220 70 D C 1.347 177.513 176.300 -0.223 0.000 1.150 70 D CA 0.550 54.551 54.000 0.001 0.000 0.831 70 D CB 0.210 41.003 40.800 -0.013 0.000 0.981 70 D HN 0.497 nan 8.370 nan 0.000 0.500 71 G N 1.081 109.729 108.800 -0.253 0.000 2.148 71 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 71 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 71 G C 0.262 175.056 174.900 -0.178 0.000 0.981 71 G CA -0.089 44.714 45.100 -0.496 0.000 0.670 71 G HN 0.336 nan 8.290 nan 0.000 0.528 72 L N 0.395 121.602 121.223 -0.025 0.000 2.312 72 L HA 0.570 4.909 4.340 -0.001 0.000 0.281 72 L C 1.045 178.019 176.870 0.173 0.000 1.070 72 L CA -0.960 53.904 54.840 0.040 0.000 0.805 72 L CB 1.242 43.320 42.059 0.032 0.000 1.174 72 L HN 0.027 nan 8.230 nan 0.000 0.434 73 L N 3.756 125.061 121.223 0.137 0.000 2.371 73 L HA 0.343 4.683 4.340 -0.001 0.000 0.272 73 L C -0.570 176.430 176.870 0.217 0.000 1.124 73 L CA -0.238 54.696 54.840 0.157 0.000 0.816 73 L CB 0.553 42.648 42.059 0.061 0.000 1.129 73 L HN 0.501 nan 8.230 nan 0.000 0.448 74 Y N 0.510 120.852 120.300 0.070 0.000 2.655 74 Y HA 0.774 5.324 4.550 -0.001 0.000 0.336 74 Y C -0.224 175.713 175.900 0.061 0.000 1.154 74 Y CA -1.469 56.660 58.100 0.049 0.000 1.055 74 Y CB 1.252 39.739 38.460 0.046 0.000 1.295 74 Y HN 0.451 nan 8.280 nan 0.000 0.465 75 G N 1.018 109.876 108.800 0.097 0.000 2.322 75 G HA2 0.446 4.406 3.960 -0.001 0.000 0.309 75 G HA3 0.446 4.406 3.960 -0.001 0.000 0.309 75 G C -1.166 173.801 174.900 0.113 0.000 1.121 75 G CA -0.585 44.519 45.100 0.007 0.000 0.886 75 G HN 0.685 nan 8.290 nan 0.000 0.447 76 S N 1.180 116.893 115.700 0.021 0.000 2.475 76 S HA 0.247 4.717 4.470 -0.001 0.000 0.298 76 S C 1.121 175.823 174.600 0.170 0.000 1.119 76 S CA -0.702 57.594 58.200 0.160 0.000 1.085 76 S CB 1.419 64.660 63.200 0.067 0.000 1.028 76 S HN 0.557 nan 8.310 nan 0.000 0.489 77 Q N 1.762 121.648 119.800 0.144 0.000 2.230 77 Q HA 0.027 4.367 4.340 -0.001 0.000 0.202 77 Q C 0.815 176.893 176.000 0.130 0.000 0.963 77 Q CA 0.921 56.797 55.803 0.122 0.000 0.866 77 Q CB -0.218 28.567 28.738 0.078 0.000 0.931 77 Q HN 0.871 nan 8.270 nan 0.000 0.452 78 T N -1.326 113.250 114.554 0.037 0.000 2.907 78 T HA 0.513 4.862 4.350 -0.001 0.000 0.292 78 T C -2.848 171.594 174.700 -0.430 0.000 1.043 78 T CA -2.217 59.812 62.100 -0.120 0.000 1.003 78 T CB 2.719 71.538 68.868 -0.082 0.000 1.084 78 T HN -0.172 nan 8.240 nan 0.000 0.483 79 P HA 0.306 nan 4.420 nan 0.000 0.276 79 P C -1.186 175.871 177.300 -0.406 0.000 1.235 79 P CA -0.232 62.233 63.100 -1.058 0.000 0.772 79 P CB 0.610 31.464 31.700 -1.409 0.000 0.871 80 N N 0.519 119.076 118.700 -0.238 0.000 3.157 80 N HA 0.160 4.900 4.740 -0.001 0.000 0.291 80 N C 0.627 176.121 175.510 -0.026 0.000 1.515 80 N CA -0.837 52.163 53.050 -0.084 0.000 0.807 80 N CB 0.289 38.755 38.487 -0.036 0.000 1.672 80 N HN 0.177 nan 8.380 nan 0.000 0.592 81 E N -0.405 119.781 120.200 -0.024 0.000 2.265 81 E HA -0.151 4.199 4.350 -0.001 0.000 0.196 81 E C 0.252 176.806 176.600 -0.077 0.000 0.996 81 E CA 1.066 57.437 56.400 -0.050 0.000 0.832 81 E CB -0.115 29.546 29.700 -0.066 0.000 0.756 81 E HN 0.592 nan 8.360 nan 0.000 0.491 82 E N -0.503 119.682 120.200 -0.026 0.000 2.502 82 E HA -0.051 4.299 4.350 -0.001 0.000 0.194 82 E C 1.292 177.823 176.600 -0.115 0.000 1.062 82 E CA 0.105 56.496 56.400 -0.015 0.000 0.867 82 E CB 0.181 29.978 29.700 0.162 0.000 0.888 82 E HN 0.254 nan 8.360 nan 0.000 0.510 83 C N 0.661 119.919 119.300 -0.071 0.000 2.791 83 C HA 0.243 4.703 4.460 -0.001 0.000 0.270 83 C C 0.915 175.954 174.990 0.082 0.000 1.257 83 C CA -0.474 58.579 59.018 0.058 0.000 1.699 83 C CB -0.602 27.187 27.740 0.082 0.000 1.904 83 C HN 0.254 nan 8.230 nan 0.000 0.603 84 L N 1.061 122.164 121.223 -0.199 0.000 2.292 84 L HA 0.486 4.825 4.340 -0.001 0.000 0.284 84 L C -0.740 175.813 176.870 -0.527 0.000 1.065 84 L CA 0.091 54.791 54.840 -0.233 0.000 0.806 84 L CB 0.734 42.665 42.059 -0.214 0.000 1.175 84 L HN 0.121 nan 8.230 nan 0.000 0.431 85 F N 2.746 122.721 119.950 0.042 0.000 2.551 85 F HA 0.466 4.993 4.527 -0.000 0.000 0.316 85 F C -0.151 175.701 175.800 0.087 0.000 1.089 85 F CA -0.664 57.395 58.000 0.098 0.000 0.915 85 F CB 1.734 40.849 39.000 0.192 0.000 1.186 85 F HN 0.146 nan 8.300 nan 0.000 0.456 86 L N 2.516 123.867 121.223 0.215 0.000 2.278 86 L HA 0.331 4.671 4.340 -0.001 0.000 0.287 86 L C 0.038 176.979 176.870 0.117 0.000 1.072 86 L CA -0.267 54.652 54.840 0.131 0.000 0.819 86 L CB 0.873 42.981 42.059 0.081 0.000 1.176 86 L HN 0.642 nan 8.230 nan 0.000 0.435 87 E N 5.264 125.507 120.200 0.071 0.000 2.167 87 E HA 0.336 4.686 4.350 -0.001 0.000 0.284 87 E C -0.869 175.659 176.600 -0.121 0.000 1.016 87 E CA -0.719 55.608 56.400 -0.122 0.000 0.817 87 E CB 0.782 30.512 29.700 0.050 0.000 1.080 87 E HN 0.446 nan 8.360 nan 0.000 0.397 88 R N 3.232 123.640 120.500 -0.153 0.000 2.795 88 R HA 0.368 4.708 4.340 -0.001 0.000 0.275 88 R C -0.722 175.562 176.300 -0.027 0.000 0.981 88 R CA -1.155 54.911 56.100 -0.056 0.000 0.917 88 R CB 1.161 31.496 30.300 0.059 0.000 1.202 88 R HN 0.554 nan 8.270 nan 0.000 0.469 89 L N 1.314 122.536 121.223 -0.001 0.000 2.439 89 L HA 0.262 4.602 4.340 -0.001 0.000 0.269 89 L C -0.239 176.700 176.870 0.115 0.000 1.179 89 L CA 0.484 55.348 54.840 0.041 0.000 0.828 89 L CB 0.487 42.560 42.059 0.023 0.000 1.106 89 L HN 0.585 nan 8.230 nan 0.000 0.467 90 E N 2.391 122.690 120.200 0.166 0.000 2.308 90 E HA 0.315 4.664 4.350 -0.001 0.000 0.275 90 E C -0.845 175.911 176.600 0.259 0.000 0.890 90 E CA -0.281 56.248 56.400 0.216 0.000 0.754 90 E CB 1.129 30.969 29.700 0.234 0.000 1.207 90 E HN 0.601 nan 8.360 nan 0.000 0.426 91 E N 2.673 122.999 120.200 0.210 0.000 2.539 91 E HA -0.328 4.022 4.350 -0.001 0.000 0.253 91 E C -0.688 176.015 176.600 0.173 0.000 1.145 91 E CA 0.767 57.291 56.400 0.208 0.000 0.738 91 E CB -1.640 28.244 29.700 0.308 0.000 1.308 91 E HN 0.799 nan 8.360 nan 0.000 0.409 92 N N -1.810 116.968 118.700 0.129 0.000 2.708 92 N HA -0.274 4.465 4.740 -0.001 0.000 0.249 92 N C 0.257 175.838 175.510 0.119 0.000 1.097 92 N CA 1.637 54.741 53.050 0.090 0.000 0.710 92 N CB -0.770 37.750 38.487 0.054 0.000 1.032 92 N HN 0.643 nan 8.380 nan 0.000 0.551 93 H N -2.838 116.210 119.070 -0.037 0.000 1.791 93 H HA 0.215 4.771 4.556 -0.001 0.000 0.134 93 H C -0.486 174.720 175.328 -0.203 0.000 1.063 93 H CA 0.231 56.162 56.048 -0.195 0.000 0.847 93 H CB 0.162 29.669 29.762 -0.424 0.000 0.609 93 H HN 0.163 nan 8.280 nan 0.000 0.298 94 Y N 1.076 121.388 120.300 0.020 0.000 2.334 94 Y HA 0.393 4.943 4.550 -0.001 0.000 0.325 94 Y C 0.269 176.173 175.900 0.006 0.000 1.308 94 Y CA -0.576 57.505 58.100 -0.033 0.000 1.389 94 Y CB 0.456 38.944 38.460 0.047 0.000 1.328 94 Y HN 0.175 nan 8.280 nan 0.000 0.532 95 N N 0.008 118.852 118.700 0.239 0.000 2.399 95 N HA 0.420 5.159 4.740 -0.001 0.000 0.295 95 N C -0.932 174.630 175.510 0.087 0.000 1.048 95 N CA -0.631 52.464 53.050 0.076 0.000 0.886 95 N CB 1.547 40.087 38.487 0.088 0.000 1.185 95 N HN 0.642 nan 8.380 nan 0.000 0.487 96 T N -1.452 113.029 114.554 -0.122 0.000 2.907 96 T HA 0.615 4.965 4.350 -0.001 0.000 0.292 96 T C -1.178 173.321 174.700 -0.333 0.000 1.043 96 T CA -0.630 61.493 62.100 0.039 0.000 1.003 96 T CB 0.889 69.904 68.868 0.245 0.000 1.084 96 T HN 0.275 nan 8.240 nan 0.000 0.483 97 Y N 0.818 121.286 120.300 0.279 0.000 2.363 97 Y HA 0.562 5.112 4.550 -0.001 0.000 0.325 97 Y C -0.160 175.905 175.900 0.276 0.000 0.984 97 Y CA -1.149 57.066 58.100 0.193 0.000 1.248 97 Y CB 1.127 39.537 38.460 -0.084 0.000 1.116 97 Y HN 0.583 nan 8.280 nan 0.000 0.470 98 I N 2.136 122.857 120.570 0.252 0.000 2.353 98 I HA 0.216 4.386 4.170 -0.001 0.000 0.293 98 I C 0.453 176.689 176.117 0.199 0.000 0.992 98 I CA -0.740 60.566 61.300 0.009 0.000 1.268 98 I CB 1.586 39.419 38.000 -0.277 0.000 1.387 98 I HN 0.522 nan 8.210 nan 0.000 0.478 99 S N 5.808 121.620 115.700 0.187 0.000 2.555 99 S HA -0.022 4.447 4.470 -0.001 0.000 0.293 99 S C 1.222 175.740 174.600 -0.137 0.000 1.248 99 S CA -0.095 58.095 58.200 -0.017 0.000 1.096 99 S CB 0.319 63.647 63.200 0.213 0.000 0.881 99 S HN 0.756 nan 8.310 nan 0.000 0.498 100 K N 4.374 124.622 120.400 -0.253 0.000 2.026 100 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 100 K C 2.055 178.516 176.600 -0.232 0.000 1.048 100 K CA 1.701 57.871 56.287 -0.195 0.000 0.929 100 K CB -0.241 32.145 32.500 -0.189 0.000 0.713 100 K HN 0.665 nan 8.250 nan 0.000 0.439 101 K N -0.060 120.162 120.400 -0.296 0.000 2.103 101 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 101 K C 0.846 177.049 176.600 -0.660 0.000 1.048 101 K CA 1.553 57.573 56.287 -0.446 0.000 0.930 101 K CB 0.033 32.240 32.500 -0.488 0.000 0.716 101 K HN 0.335 nan 8.250 nan 0.000 0.444 102 H N -1.083 117.828 119.070 -0.265 0.000 2.472 102 H HA 0.316 4.871 4.556 -0.001 0.000 0.287 102 H C 0.873 175.962 175.328 -0.399 0.000 1.112 102 H CA 0.400 56.166 56.048 -0.471 0.000 1.021 102 H CB 0.766 30.059 29.762 -0.780 0.000 1.635 102 H HN 0.289 nan 8.280 nan 0.000 0.559 103 A N 1.477 124.173 122.820 -0.207 0.000 1.933 103 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 103 A C 2.314 179.816 177.584 -0.136 0.000 1.175 103 A CA 1.538 53.480 52.037 -0.157 0.000 0.628 103 A CB 0.003 18.933 19.000 -0.117 0.000 0.814 103 A HN 0.406 nan 8.150 nan 0.000 0.444 104 E N 0.921 121.034 120.200 -0.145 0.000 2.268 104 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 104 E C 1.160 177.706 176.600 -0.090 0.000 0.995 104 E CA 1.406 57.749 56.400 -0.095 0.000 0.836 104 E CB -0.412 29.230 29.700 -0.097 0.000 0.763 104 E HN 0.659 nan 8.360 nan 0.000 0.491 105 K N 0.351 120.634 120.400 -0.195 0.000 2.404 105 K HA 0.074 4.394 4.320 -0.001 0.000 0.194 105 K C -0.295 176.322 176.600 0.029 0.000 1.023 105 K CA 0.096 56.281 56.287 -0.170 0.000 1.094 105 K CB 0.021 32.176 32.500 -0.575 0.000 0.841 105 K HN -0.036 nan 8.250 nan 0.000 0.523 106 N N 0.629 119.316 118.700 -0.021 0.000 2.714 106 N HA -0.160 4.579 4.740 -0.001 0.000 0.253 106 N C -1.646 173.949 175.510 0.142 0.000 1.024 106 N CA 0.740 53.771 53.050 -0.031 0.000 0.726 106 N CB -1.219 37.382 38.487 0.191 0.000 0.908 106 N HN 0.233 nan 8.380 nan 0.000 0.542 107 W N 0.794 122.004 121.300 -0.150 0.000 2.335 107 W HA 0.512 5.172 4.660 -0.001 0.000 0.307 107 W C 0.349 176.818 176.519 -0.084 0.000 1.117 107 W CA -0.530 56.812 57.345 -0.006 0.000 1.228 107 W CB -0.140 29.346 29.460 0.043 0.000 1.240 107 W HN 0.007 nan 8.180 nan 0.000 0.468 108 F N 1.252 121.347 119.950 0.242 0.000 2.541 108 F HA 0.522 5.049 4.527 -0.000 0.000 0.331 108 F C 0.334 176.244 175.800 0.183 0.000 1.057 108 F CA -1.496 56.620 58.000 0.194 0.000 0.975 108 F CB 0.467 39.515 39.000 0.080 0.000 1.246 108 F HN -0.280 nan 8.300 nan 0.000 0.484 109 V N 1.352 121.512 119.914 0.409 0.000 2.555 109 V HA 0.636 4.755 4.120 -0.001 0.000 0.286 109 V C 0.350 176.647 176.094 0.338 0.000 1.044 109 V CA 0.019 62.442 62.300 0.206 0.000 1.026 109 V CB 0.469 32.241 31.823 -0.085 0.000 0.981 109 V HN 0.892 nan 8.190 nan 0.000 0.480 110 G N 4.363 113.309 108.800 0.243 0.000 2.720 110 G HA2 0.652 4.612 3.960 -0.001 0.000 0.295 110 G HA3 0.652 4.612 3.960 -0.001 0.000 0.295 110 G C -1.768 173.189 174.900 0.095 0.000 1.437 110 G CA -0.713 44.508 45.100 0.202 0.000 0.886 110 G HN 0.568 nan 8.290 nan 0.000 0.509 111 L N 1.017 122.235 121.223 -0.009 0.000 2.365 111 L HA 0.514 4.854 4.340 -0.001 0.000 0.273 111 L C 0.344 177.122 176.870 -0.153 0.000 1.000 111 L CA -0.945 53.846 54.840 -0.082 0.000 0.819 111 L CB 2.401 44.408 42.059 -0.086 0.000 1.284 111 L HN 0.417 nan 8.230 nan 0.000 0.418 112 K N 1.379 121.689 120.400 -0.150 0.000 2.102 112 K HA 0.242 4.561 4.320 -0.001 0.000 0.244 112 K C 0.635 177.158 176.600 -0.128 0.000 1.021 112 K CA -0.556 55.650 56.287 -0.135 0.000 0.913 112 K CB 1.004 33.436 32.500 -0.114 0.000 1.062 112 K HN 0.411 nan 8.250 nan 0.000 0.485 113 K N 0.935 121.289 120.400 -0.078 0.000 2.209 113 K HA -0.155 4.165 4.320 -0.001 0.000 0.204 113 K C 1.251 177.891 176.600 0.066 0.000 1.048 113 K CA 1.564 57.847 56.287 -0.006 0.000 0.940 113 K CB -0.150 32.335 32.500 -0.024 0.000 0.729 113 K HN 0.502 nan 8.250 nan 0.000 0.451 114 N N -0.228 118.450 118.700 -0.037 0.000 2.461 114 N HA -0.005 4.735 4.740 -0.001 0.000 0.188 114 N C 0.905 176.290 175.510 -0.208 0.000 1.134 114 N CA 0.921 53.948 53.050 -0.039 0.000 0.878 114 N CB 0.490 38.951 38.487 -0.043 0.000 0.972 114 N HN 0.216 nan 8.380 nan 0.000 0.456 115 G N -0.611 107.849 108.800 -0.567 0.000 2.176 115 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.253 115 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.253 115 G C -0.024 174.634 174.900 -0.404 0.000 0.979 115 G CA 0.397 44.914 45.100 -0.972 0.000 0.641 115 G HN 0.875 nan 8.290 nan 0.000 0.530 116 S N -0.765 114.790 115.700 -0.241 0.000 2.585 116 S HA 0.664 5.133 4.470 -0.001 0.000 0.277 116 S C 0.658 175.187 174.600 -0.118 0.000 1.241 116 S CA -0.258 57.858 58.200 -0.140 0.000 1.041 116 S CB 1.931 65.073 63.200 -0.097 0.000 0.987 116 S HN 0.760 nan 8.310 nan 0.000 0.512 117 C N 2.731 121.986 119.300 -0.075 0.000 2.657 117 C HA 0.371 4.831 4.460 -0.001 0.000 0.404 117 C C 1.052 176.011 174.990 -0.053 0.000 1.291 117 C CA -0.534 58.456 59.018 -0.046 0.000 2.218 117 C CB -0.353 27.375 27.740 -0.019 0.000 2.687 117 C HN 0.830 nan 8.230 nan 0.000 0.634 118 K N 1.411 121.784 120.400 -0.045 0.000 2.174 118 K HA 0.319 4.639 4.320 -0.001 0.000 0.275 118 K C 0.202 176.756 176.600 -0.076 0.000 1.015 118 K CA -0.281 55.967 56.287 -0.065 0.000 0.933 118 K CB 0.756 33.214 32.500 -0.070 0.000 1.025 118 K HN 0.592 nan 8.250 nan 0.000 0.463 119 R N 0.836 121.264 120.500 -0.119 0.000 2.441 119 R HA 0.042 4.381 4.340 -0.001 0.000 0.284 119 R C 1.327 177.440 176.300 -0.312 0.000 1.070 119 R CA 0.234 56.216 56.100 -0.196 0.000 1.047 119 R CB 0.734 30.913 30.300 -0.201 0.000 1.016 119 R HN 0.897 nan 8.270 nan 0.000 0.477 120 G N 4.577 113.067 108.800 -0.517 0.000 2.649 120 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.220 120 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.220 120 G C -1.056 173.301 174.900 -0.905 0.000 1.189 120 G CA 0.604 45.225 45.100 -0.799 0.000 0.777 120 G HN 0.585 nan 8.290 nan 0.000 0.602 121 P HA -0.032 nan 4.420 nan 0.000 0.223 121 P C 1.614 178.862 177.300 -0.086 0.000 1.144 121 P CA 0.763 63.644 63.100 -0.365 0.000 0.783 121 P CB 0.131 31.686 31.700 -0.241 0.000 0.771 122 R N -0.973 119.448 120.500 -0.132 0.000 2.317 122 R HA 0.142 4.482 4.340 -0.001 0.000 0.208 122 R C 0.997 177.286 176.300 -0.018 0.000 0.914 122 R CA 0.483 56.565 56.100 -0.030 0.000 1.060 122 R CB -1.329 28.930 30.300 -0.067 0.000 1.015 122 R HN 0.295 nan 8.270 nan 0.000 0.498 123 T N -0.266 114.288 114.554 -0.001 0.000 2.944 123 T HA 0.537 4.887 4.350 -0.001 0.000 0.284 123 T C 0.034 174.804 174.700 0.117 0.000 1.010 123 T CA -0.586 61.487 62.100 -0.045 0.000 1.025 123 T CB 1.776 70.719 68.868 0.125 0.000 1.079 123 T HN 0.427 nan 8.240 nan 0.000 0.516 124 H N -1.296 117.797 119.070 0.038 0.000 3.005 124 H HA 0.188 4.744 4.556 -0.001 0.000 0.311 124 H C -1.704 173.538 175.328 -0.143 0.000 1.366 124 H CA -0.989 55.130 56.048 0.118 0.000 1.210 124 H CB -0.188 29.669 29.762 0.158 0.000 1.894 124 H HN 0.569 nan 8.280 nan 0.000 0.520 125 Y N 0.629 121.056 120.300 0.211 0.000 2.811 125 Y HA 0.238 4.787 4.550 -0.001 0.000 0.334 125 Y C 1.821 177.768 175.900 0.079 0.000 1.247 125 Y CA 2.906 61.028 58.100 0.037 0.000 1.526 125 Y CB 0.285 38.861 38.460 0.193 0.000 1.284 125 Y HN 1.060 nan 8.280 nan 0.000 0.586 126 G N 1.409 110.302 108.800 0.155 0.000 2.259 126 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 126 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 126 G C 0.121 175.012 174.900 -0.016 0.000 1.001 126 G CA -0.255 44.905 45.100 0.101 0.000 0.627 126 G HN 0.544 nan 8.290 nan 0.000 0.501 127 Q N 0.263 119.971 119.800 -0.154 0.000 2.354 127 Q HA 0.485 4.824 4.340 -0.001 0.000 0.244 127 Q C 0.970 176.814 176.000 -0.259 0.000 0.969 127 Q CA -0.392 55.267 55.803 -0.239 0.000 0.885 127 Q CB 0.737 29.227 28.738 -0.415 0.000 1.241 127 Q HN 0.048 nan 8.270 nan 0.000 0.461 128 K N 0.794 121.050 120.400 -0.240 0.000 2.243 128 K HA 0.003 4.322 4.320 -0.001 0.000 0.201 128 K C 1.727 178.116 176.600 -0.353 0.000 1.051 128 K CA 0.882 56.996 56.287 -0.290 0.000 0.970 128 K CB -0.334 32.032 32.500 -0.223 0.000 0.755 128 K HN 0.670 nan 8.250 nan 0.000 0.465 129 A N 2.058 124.693 122.820 -0.308 0.000 1.978 129 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 129 A C 1.998 179.379 177.584 -0.338 0.000 1.170 129 A CA 1.460 53.312 52.037 -0.307 0.000 0.636 129 A CB -0.756 18.105 19.000 -0.232 0.000 0.810 129 A HN 0.455 nan 8.150 nan 0.000 0.448 130 I N -3.077 117.296 120.570 -0.329 0.000 3.793 130 I HA 0.304 4.473 4.170 -0.001 0.000 0.315 130 I C -0.301 175.732 176.117 -0.139 0.000 1.275 130 I CA -0.153 61.033 61.300 -0.189 0.000 1.214 130 I CB -0.140 37.592 38.000 -0.447 0.000 1.018 130 I HN 0.004 nan 8.210 nan 0.000 0.439 131 L N 1.880 122.845 121.223 -0.431 0.000 2.264 131 L HA 0.507 4.847 4.340 -0.001 0.000 0.289 131 L C -0.927 175.652 176.870 -0.484 0.000 1.044 131 L CA -0.283 54.311 54.840 -0.409 0.000 0.807 131 L CB 0.876 42.438 42.059 -0.828 0.000 1.192 131 L HN 0.006 nan 8.230 nan 0.000 0.425 132 F N 3.292 123.310 119.950 0.113 0.000 2.593 132 F HA 0.605 5.132 4.527 -0.001 0.000 0.320 132 F C -0.453 175.539 175.800 0.321 0.000 1.060 132 F CA -0.850 57.280 58.000 0.216 0.000 0.940 132 F CB 1.891 41.046 39.000 0.259 0.000 1.268 132 F HN 0.115 nan 8.300 nan 0.000 0.475 133 L N 4.098 125.636 121.223 0.524 0.000 2.376 133 L HA 0.519 4.859 4.340 -0.001 0.000 0.275 133 L C -2.520 174.549 176.870 0.331 0.000 0.987 133 L CA -2.677 52.366 54.840 0.338 0.000 0.828 133 L CB 1.944 44.173 42.059 0.284 0.000 1.249 133 L HN 0.220 nan 8.230 nan 0.000 0.409 134 P HA 0.295 nan 4.420 nan 0.000 0.287 134 P C -1.072 176.311 177.300 0.139 0.000 1.294 134 P CA -0.234 62.985 63.100 0.198 0.000 0.776 134 P CB 0.850 32.648 31.700 0.162 0.000 0.889 135 L N 5.807 127.121 121.223 0.151 0.000 2.330 135 L HA 0.548 4.887 4.340 -0.001 0.000 0.271 135 L C -2.257 174.644 176.870 0.051 0.000 1.013 135 L CA -3.008 51.886 54.840 0.090 0.000 0.816 135 L CB 1.706 43.832 42.059 0.111 0.000 1.287 135 L HN 0.106 nan 8.230 nan 0.000 0.435 136 P HA 0.039 nan 4.420 nan 0.000 0.269 136 P C -0.426 176.862 177.300 -0.020 0.000 1.215 136 P CA -0.323 62.777 63.100 0.001 0.000 0.780 136 P CB 0.624 32.321 31.700 -0.006 0.000 0.898 137 V N 0.000 119.896 119.914 -0.031 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.264 62.300 -0.059 0.000 1.235 137 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556