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 1mvb_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYSI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 S N -0.143 115.587 115.700 0.050 0.000 2.308 2 S HA 0.149 4.619 4.470 -0.000 0.000 0.238 2 S C -0.329 174.325 174.600 0.090 0.000 0.648 2 S CA 0.100 58.336 58.200 0.059 0.000 0.814 2 S CB -0.749 62.474 63.200 0.038 0.000 1.310 2 S HN 0.795 nan 8.310 nan 0.000 0.428 3 N N 2.177 120.951 118.700 0.123 0.000 2.416 3 N HA 0.012 4.752 4.740 -0.000 0.000 0.177 3 N C 0.464 176.166 175.510 0.320 0.000 1.036 3 N CA 0.347 53.501 53.050 0.172 0.000 0.901 3 N CB -0.118 38.470 38.487 0.168 0.000 0.976 3 N HN 0.588 nan 8.380 nan 0.000 0.444 4 F N 3.838 123.818 119.950 0.050 0.000 2.659 4 F HA 0.066 4.593 4.527 -0.000 0.000 0.356 4 F C 0.725 176.568 175.800 0.072 0.000 1.273 4 F CA -0.548 57.455 58.000 0.005 0.000 1.243 4 F CB -1.332 37.482 39.000 -0.309 0.000 1.683 4 F HN -0.113 nan 8.300 nan 0.000 0.679 5 T N 0.406 115.205 114.554 0.408 0.000 2.887 5 T HA 0.335 4.685 4.350 -0.000 0.000 0.292 5 T C -0.458 174.557 174.700 0.525 0.000 1.087 5 T CA -1.035 61.220 62.100 0.258 0.000 1.009 5 T CB 1.881 70.856 68.868 0.179 0.000 1.203 5 T HN 0.398 nan 8.240 nan 0.000 0.518 6 Q N 0.631 120.618 119.800 0.311 0.000 2.364 6 Q HA 0.489 4.829 4.340 -0.000 0.000 0.267 6 Q C -1.260 174.943 176.000 0.338 0.000 0.999 6 Q CA -0.514 55.472 55.803 0.305 0.000 0.886 6 Q CB 0.212 29.020 28.738 0.116 0.000 1.243 6 Q HN 0.675 nan 8.270 nan 0.000 0.415 7 F N -0.254 119.702 119.950 0.010 0.000 2.662 7 F HA 0.555 5.082 4.527 -0.000 0.000 0.312 7 F C -1.736 174.012 175.800 -0.086 0.000 1.113 7 F CA -1.355 56.611 58.000 -0.057 0.000 0.951 7 F CB 0.678 39.611 39.000 -0.110 0.000 1.344 7 F HN 0.145 nan 8.300 nan 0.000 0.462 8 V N 3.330 123.258 119.914 0.023 0.000 2.408 8 V HA 0.129 4.249 4.120 -0.000 0.000 0.267 8 V C 0.621 176.646 176.094 -0.115 0.000 1.047 8 V CA -0.130 62.105 62.300 -0.108 0.000 0.937 8 V CB 0.701 32.501 31.823 -0.037 0.000 0.999 8 V HN 0.895 nan 8.190 nan 0.000 0.472 9 L N 6.580 127.612 121.223 -0.319 0.000 2.102 9 L HA 0.235 4.575 4.340 -0.000 0.000 0.202 9 L C 0.759 177.540 176.870 -0.149 0.000 1.076 9 L CA 1.741 56.435 54.840 -0.244 0.000 0.761 9 L CB 0.467 42.292 42.059 -0.389 0.000 0.921 9 L HN 0.435 nan 8.230 nan 0.000 0.444 10 V N 1.149 120.930 119.914 -0.222 0.000 2.350 10 V HA 0.282 4.402 4.120 -0.000 0.000 0.285 10 V C -1.124 174.901 176.094 -0.116 0.000 1.014 10 V CA -0.803 61.406 62.300 -0.153 0.000 0.831 10 V CB 1.108 32.808 31.823 -0.206 0.000 1.000 10 V HN 0.193 nan 8.190 nan 0.000 0.433 11 D N 4.019 124.381 120.400 -0.063 0.000 2.428 11 D HA 0.198 4.838 4.640 -0.000 0.000 0.221 11 D C 0.507 176.787 176.300 -0.034 0.000 1.123 11 D CA -0.129 53.843 54.000 -0.046 0.000 0.869 11 D CB 0.618 41.403 40.800 -0.026 0.000 1.032 11 D HN 0.359 nan 8.370 nan 0.000 0.506 12 N N 2.960 121.637 118.700 -0.038 0.000 2.327 12 N HA 0.208 4.948 4.740 -0.000 0.000 0.231 12 N C 0.562 176.061 175.510 -0.018 0.000 1.130 12 N CA 0.269 53.306 53.050 -0.023 0.000 0.845 12 N CB 0.614 39.087 38.487 -0.023 0.000 1.073 12 N HN 0.693 nan 8.380 nan 0.000 0.496 13 G N 0.166 108.955 108.800 -0.018 0.000 2.326 13 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.286 13 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.286 13 G C 1.037 175.929 174.900 -0.014 0.000 1.096 13 G CA 0.521 45.613 45.100 -0.014 0.000 1.003 13 G HN 0.651 nan 8.290 nan 0.000 0.503 14 G N -1.414 107.375 108.800 -0.019 0.000 2.458 14 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.237 14 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.237 14 G C 0.767 175.655 174.900 -0.020 0.000 1.113 14 G CA 1.360 46.449 45.100 -0.018 0.000 0.655 14 G HN 2.042 nan 8.290 nan 0.000 0.513 15 T N 0.460 115.004 114.554 -0.017 0.000 2.788 15 T HA 0.602 4.952 4.350 -0.000 0.000 0.296 15 T C 0.911 175.600 174.700 -0.018 0.000 1.009 15 T CA 1.383 63.473 62.100 -0.016 0.000 0.949 15 T CB 0.325 69.187 68.868 -0.010 0.000 0.946 15 T HN 2.161 nan 8.240 nan 0.000 0.453 16 G N 4.172 112.958 108.800 -0.024 0.000 2.140 16 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.211 16 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.211 16 G C -0.338 174.533 174.900 -0.047 0.000 1.013 16 G CA -0.470 44.614 45.100 -0.026 0.000 0.705 16 G HN 0.678 nan 8.290 nan 0.000 0.508 17 D N -0.319 120.045 120.400 -0.059 0.000 2.372 17 D HA 0.461 5.101 4.640 -0.000 0.000 0.243 17 D C 0.573 176.790 176.300 -0.138 0.000 1.121 17 D CA 0.020 53.966 54.000 -0.090 0.000 0.898 17 D CB 1.774 42.529 40.800 -0.075 0.000 1.202 17 D HN 0.129 nan 8.370 nan 0.000 0.428 18 V N 2.207 121.987 119.914 -0.223 0.000 2.347 18 V HA 0.266 4.386 4.120 -0.000 0.000 0.280 18 V C 0.487 176.389 176.094 -0.320 0.000 1.021 18 V CA -0.406 61.691 62.300 -0.339 0.000 0.847 18 V CB 1.508 32.912 31.823 -0.698 0.000 0.990 18 V HN 0.461 nan 8.190 nan 0.000 0.444 19 T N 4.572 118.979 114.554 -0.246 0.000 2.867 19 T HA 0.576 4.926 4.350 -0.000 0.000 0.282 19 T C -0.532 174.017 174.700 -0.252 0.000 1.000 19 T CA -0.233 61.726 62.100 -0.235 0.000 1.042 19 T CB 1.775 70.564 68.868 -0.133 0.000 0.973 19 T HN 0.354 nan 8.240 nan 0.000 0.465 20 V N 2.654 122.353 119.914 -0.357 0.000 2.540 20 V HA 0.805 4.925 4.120 -0.000 0.000 0.302 20 V C -0.357 175.709 176.094 -0.047 0.000 1.035 20 V CA -0.539 61.605 62.300 -0.260 0.000 0.873 20 V CB 1.504 33.026 31.823 -0.503 0.000 0.992 20 V HN 1.071 nan 8.190 nan 0.000 0.428 21 A N 8.020 130.914 122.820 0.125 0.000 2.374 21 A HA 0.970 5.290 4.320 -0.000 0.000 0.317 21 A C -2.835 174.827 177.584 0.130 0.000 1.094 21 A CA -2.004 50.138 52.037 0.174 0.000 0.765 21 A CB 1.733 20.754 19.000 0.035 0.000 1.268 21 A HN 0.582 nan 8.150 nan 0.000 0.438 22 P HA 0.011 nan 4.420 nan 0.000 0.262 22 P C 0.477 177.611 177.300 -0.277 0.000 1.182 22 P CA 0.726 63.440 63.100 -0.643 0.000 0.761 22 P CB 0.894 31.688 31.700 -1.509 0.000 0.795 23 S N 0.718 116.363 115.700 -0.091 0.000 2.679 23 S HA 0.191 4.661 4.470 -0.000 0.000 0.258 23 S C 0.375 175.016 174.600 0.069 0.000 1.068 23 S CA -0.227 57.977 58.200 0.006 0.000 1.115 23 S CB 0.123 63.359 63.200 0.061 0.000 1.078 23 S HN 0.473 nan 8.310 nan 0.000 0.603 24 N N -0.454 118.339 118.700 0.154 0.000 2.745 24 N HA 0.456 5.196 4.740 -0.000 0.000 0.256 24 N C -2.084 173.626 175.510 0.332 0.000 1.268 24 N CA -0.577 52.585 53.050 0.186 0.000 0.887 24 N CB 1.453 40.017 38.487 0.128 0.000 1.575 24 N HN 0.063 nan 8.380 nan 0.000 0.496 25 F N 1.065 121.050 119.950 0.059 0.000 2.856 25 F HA 0.546 5.073 4.527 0.000 0.000 0.333 25 F C 0.057 175.847 175.800 -0.017 0.000 1.200 25 F CA -0.314 57.690 58.000 0.007 0.000 1.128 25 F CB 0.101 39.147 39.000 0.077 0.000 1.172 25 F HN 0.566 nan 8.300 nan 0.000 0.511 26 A N 1.082 123.904 122.820 0.004 0.000 2.520 26 A HA 0.229 4.549 4.320 -0.000 0.000 0.245 26 A C 1.095 178.578 177.584 -0.170 0.000 1.072 26 A CA 0.692 52.689 52.037 -0.066 0.000 0.761 26 A CB -0.199 18.791 19.000 -0.016 0.000 1.004 26 A HN 0.548 nan 8.150 nan 0.000 0.499 27 N N 0.829 119.410 118.700 -0.198 0.000 2.741 27 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 27 N C 0.955 176.260 175.510 -0.342 0.000 1.112 27 N CA 1.966 54.887 53.050 -0.215 0.000 0.750 27 N CB -1.330 37.075 38.487 -0.136 0.000 1.119 27 N HN 2.096 nan 8.380 nan 0.000 0.561 28 G N -1.408 107.007 108.800 -0.642 0.000 2.168 28 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 28 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 28 G C 0.072 174.584 174.900 -0.646 0.000 0.977 28 G CA 0.468 45.025 45.100 -0.906 0.000 0.659 28 G HN 0.435 nan 8.290 nan 0.000 0.533 29 V N 1.542 121.206 119.914 -0.416 0.000 2.353 29 V HA 0.645 4.765 4.120 -0.000 0.000 0.264 29 V C 0.965 176.987 176.094 -0.121 0.000 1.049 29 V CA -0.230 61.961 62.300 -0.182 0.000 0.896 29 V CB 0.895 32.668 31.823 -0.083 0.000 1.025 29 V HN 0.966 nan 8.190 nan 0.000 0.475 30 A N 4.920 127.667 122.820 -0.121 0.000 2.450 30 A HA 0.503 4.823 4.320 -0.000 0.000 0.255 30 A C 0.160 177.639 177.584 -0.174 0.000 1.096 30 A CA -0.154 51.646 52.037 -0.395 0.000 0.778 30 A CB 0.286 18.632 19.000 -1.091 0.000 1.031 30 A HN 0.850 nan 8.150 nan 0.000 0.494 31 E N 2.640 122.825 120.200 -0.025 0.000 2.248 31 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 31 E C -1.543 175.202 176.600 0.242 0.000 0.877 31 E CA -0.555 55.968 56.400 0.206 0.000 0.759 31 E CB 1.162 30.977 29.700 0.191 0.000 1.182 31 E HN 0.758 nan 8.360 nan 0.000 0.418 32 W N 4.854 126.334 121.300 0.300 0.000 2.819 32 W HA 0.598 5.258 4.660 -0.000 0.000 0.337 32 W C -0.400 176.190 176.519 0.119 0.000 1.077 32 W CA -0.777 56.701 57.345 0.221 0.000 1.226 32 W CB 1.876 31.482 29.460 0.242 0.000 1.419 32 W HN 0.419 nan 8.180 nan 0.000 0.502 33 I N 1.900 122.643 120.570 0.288 0.000 2.894 33 I HA 0.196 4.366 4.170 -0.000 0.000 0.302 33 I C 0.333 176.516 176.117 0.110 0.000 1.188 33 I CA -0.353 61.054 61.300 0.179 0.000 1.014 33 I CB 2.573 40.658 38.000 0.141 0.000 1.242 33 I HN 0.389 nan 8.210 nan 0.000 0.430 34 S N 2.972 118.734 115.700 0.104 0.000 2.655 34 S HA 0.245 4.715 4.470 -0.000 0.000 0.265 34 S C 0.198 174.831 174.600 0.056 0.000 1.240 34 S CA -0.469 57.768 58.200 0.062 0.000 0.986 34 S CB 1.508 64.771 63.200 0.105 0.000 0.985 34 S HN 0.556 nan 8.310 nan 0.000 0.562 35 S N 2.108 117.827 115.700 0.032 0.000 4.139 35 S HA 0.313 4.783 4.470 -0.000 0.000 0.215 35 S C -0.481 174.138 174.600 0.031 0.000 1.390 35 S CA -0.564 57.651 58.200 0.024 0.000 0.885 35 S CB -1.923 61.281 63.200 0.007 0.000 1.560 35 S HN 0.630 nan 8.310 nan 0.000 0.449 36 N N 0.150 118.873 118.700 0.038 0.000 2.972 36 N HA 0.274 5.014 4.740 -0.000 0.000 0.262 36 N C -0.953 174.568 175.510 0.019 0.000 1.478 36 N CA -0.653 52.414 53.050 0.028 0.000 0.841 36 N CB 1.551 40.063 38.487 0.042 0.000 1.512 36 N HN 0.453 nan 8.380 nan 0.000 0.548 37 S N -0.201 115.500 115.700 0.003 0.000 2.584 37 S HA 0.223 4.693 4.470 -0.000 0.000 0.270 37 S C 1.069 175.673 174.600 0.006 0.000 1.346 37 S CA -0.372 57.827 58.200 -0.003 0.000 1.018 37 S CB 1.208 64.395 63.200 -0.022 0.000 0.899 37 S HN 0.459 nan 8.310 nan 0.000 0.542 38 R N 0.760 121.268 120.500 0.013 0.000 2.237 38 R HA -0.059 4.281 4.340 -0.000 0.000 0.219 38 R C 2.258 178.569 176.300 0.019 0.000 1.080 38 R CA 1.194 57.310 56.100 0.026 0.000 0.995 38 R CB -0.498 29.823 30.300 0.036 0.000 0.875 38 R HN 0.906 nan 8.270 nan 0.000 0.462 39 S N -0.116 115.583 115.700 -0.002 0.000 2.470 39 S HA -0.063 4.406 4.470 -0.000 0.000 0.225 39 S C 1.530 176.108 174.600 -0.037 0.000 1.006 39 S CA 0.434 58.626 58.200 -0.013 0.000 0.934 39 S CB 0.224 63.402 63.200 -0.036 0.000 0.778 39 S HN 0.324 nan 8.310 nan 0.000 0.517 40 Q N 0.489 120.261 119.800 -0.046 0.000 2.217 40 Q HA 0.500 4.840 4.340 -0.000 0.000 0.217 40 Q C 0.323 176.287 176.000 -0.059 0.000 0.844 40 Q CA -0.071 55.692 55.803 -0.068 0.000 0.957 40 Q CB 0.907 29.601 28.738 -0.074 0.000 1.127 40 Q HN 0.633 nan 8.270 nan 0.000 0.503 41 A N 0.393 123.203 122.820 -0.018 0.000 2.332 41 A HA 0.367 4.687 4.320 -0.000 0.000 0.258 41 A C -1.007 176.581 177.584 0.008 0.000 1.087 41 A CA -0.205 51.857 52.037 0.041 0.000 0.802 41 A CB 0.194 19.238 19.000 0.073 0.000 1.042 41 A HN 0.189 nan 8.150 nan 0.000 0.489 42 Y N 0.650 120.950 120.300 -0.001 0.000 2.316 42 Y HA 0.456 5.006 4.550 -0.000 0.000 0.331 42 Y C 0.636 176.551 175.900 0.025 0.000 1.083 42 Y CA 0.543 58.639 58.100 -0.006 0.000 1.206 42 Y CB 1.169 39.608 38.460 -0.035 0.000 1.195 42 Y HN 0.661 nan 8.280 nan 0.000 0.497 43 K N 2.655 123.161 120.400 0.177 0.000 2.427 43 K HA 0.765 5.085 4.320 -0.000 0.000 0.252 43 K C -2.105 174.622 176.600 0.212 0.000 0.931 43 K CA -0.656 55.744 56.287 0.189 0.000 0.793 43 K CB 1.534 34.127 32.500 0.156 0.000 1.211 43 K HN 0.484 nan 8.250 nan 0.000 0.426 44 V N 2.649 122.739 119.914 0.293 0.000 2.588 44 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 44 V C -0.449 175.931 176.094 0.476 0.000 1.042 44 V CA -0.716 61.780 62.300 0.327 0.000 0.877 44 V CB 1.732 33.719 31.823 0.273 0.000 0.996 44 V HN 1.004 nan 8.190 nan 0.000 0.425 45 T N 0.365 115.142 114.554 0.371 0.000 2.906 45 T HA 0.758 5.108 4.350 -0.000 0.000 0.295 45 T C -0.883 174.016 174.700 0.331 0.000 1.061 45 T CA -0.772 61.546 62.100 0.363 0.000 1.000 45 T CB 1.806 70.808 68.868 0.224 0.000 1.103 45 T HN 0.945 nan 8.240 nan 0.000 0.486 46 C N 2.603 122.090 119.300 0.313 0.000 2.891 46 C HA 0.900 5.360 4.460 -0.000 0.000 0.342 46 C C -0.809 174.277 174.990 0.160 0.000 1.126 46 C CA 0.250 59.426 59.018 0.263 0.000 1.322 46 C CB 0.537 28.497 27.740 0.367 0.000 1.763 46 C HN 1.519 nan 8.230 nan 0.000 0.491 47 S N 3.775 119.548 115.700 0.123 0.000 2.596 47 S HA 0.900 5.370 4.470 -0.000 0.000 0.270 47 S C -1.451 173.128 174.600 -0.035 0.000 1.155 47 S CA -0.580 57.634 58.200 0.025 0.000 0.827 47 S CB 1.359 64.542 63.200 -0.027 0.000 1.130 47 S HN 1.512 nan 8.310 nan 0.000 0.467 48 V N 0.645 120.467 119.914 -0.154 0.000 2.841 48 V HA 0.857 4.977 4.120 -0.000 0.000 0.310 48 V C -0.639 175.313 176.094 -0.237 0.000 1.090 48 V CA -0.995 61.098 62.300 -0.346 0.000 0.930 48 V CB 1.474 32.946 31.823 -0.585 0.000 1.014 48 V HN 1.174 nan 8.190 nan 0.000 0.425 49 R N 1.849 122.217 120.500 -0.220 0.000 2.764 49 R HA 0.668 5.008 4.340 -0.000 0.000 0.270 49 R C -1.083 175.132 176.300 -0.143 0.000 1.014 49 R CA -0.979 55.030 56.100 -0.151 0.000 0.904 49 R CB 1.759 31.997 30.300 -0.103 0.000 1.236 49 R HN 0.684 nan 8.270 nan 0.000 0.466 50 Q N 1.092 120.826 119.800 -0.109 0.000 2.361 50 Q HA 0.133 4.473 4.340 -0.000 0.000 0.250 50 Q C 0.179 176.137 176.000 -0.071 0.000 1.023 50 Q CA -0.089 55.658 55.803 -0.093 0.000 0.915 50 Q CB 1.058 29.747 28.738 -0.082 0.000 1.238 50 Q HN 0.827 nan 8.270 nan 0.000 0.451 51 S N 1.922 117.584 115.700 -0.062 0.000 2.406 51 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 51 S C 0.828 175.409 174.600 -0.032 0.000 1.020 51 S CA 0.655 58.830 58.200 -0.042 0.000 0.965 51 S CB -0.045 63.137 63.200 -0.030 0.000 0.798 51 S HN 0.650 nan 8.310 nan 0.000 0.488 52 S N -0.618 115.062 115.700 -0.034 0.000 2.794 52 S HA 0.811 5.281 4.470 -0.000 0.000 0.299 52 S C 0.850 175.430 174.600 -0.034 0.000 1.179 52 S CA -0.357 57.829 58.200 -0.025 0.000 0.838 52 S CB 0.834 64.028 63.200 -0.011 0.000 1.206 52 S HN 0.467 nan 8.310 nan 0.000 0.523 53 A N -0.132 122.673 122.820 -0.024 0.000 2.015 53 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 53 A C 1.945 179.499 177.584 -0.050 0.000 1.163 53 A CA 1.771 53.789 52.037 -0.030 0.000 0.646 53 A CB -0.861 18.133 19.000 -0.010 0.000 0.806 53 A HN 0.729 nan 8.150 nan 0.000 0.448 54 Q N -0.784 118.995 119.800 -0.034 0.000 2.247 54 Q HA 0.212 4.552 4.340 -0.000 0.000 0.211 54 Q C -0.772 175.184 176.000 -0.072 0.000 0.861 54 Q CA 0.033 55.807 55.803 -0.049 0.000 0.949 54 Q CB 0.486 29.255 28.738 0.051 0.000 1.115 54 Q HN 0.559 nan 8.270 nan 0.000 0.507 55 N N -0.231 118.436 118.700 -0.056 0.000 2.284 55 N HA 0.434 5.174 4.740 -0.000 0.000 0.289 55 N C -1.236 174.238 175.510 -0.059 0.000 1.179 55 N CA -0.530 52.493 53.050 -0.044 0.000 0.774 55 N CB 1.707 40.188 38.487 -0.009 0.000 1.548 55 N HN -0.038 nan 8.380 nan 0.000 0.473 56 R N 0.715 121.182 120.500 -0.055 0.000 2.778 56 R HA 0.506 4.846 4.340 -0.000 0.000 0.277 56 R C -0.529 175.732 176.300 -0.065 0.000 0.977 56 R CA -0.727 55.319 56.100 -0.090 0.000 0.950 56 R CB 2.330 32.557 30.300 -0.122 0.000 1.165 56 R HN 0.305 nan 8.270 nan 0.000 0.474 57 K N 2.156 122.489 120.400 -0.113 0.000 2.397 57 K HA 0.311 4.631 4.320 -0.000 0.000 0.253 57 K C -1.517 175.011 176.600 -0.119 0.000 0.932 57 K CA -0.616 55.641 56.287 -0.049 0.000 0.795 57 K CB 1.656 34.141 32.500 -0.025 0.000 1.159 57 K HN 0.453 nan 8.250 nan 0.000 0.424 58 Y N 0.661 120.965 120.300 0.007 0.000 2.326 58 Y HA 0.191 4.741 4.550 -0.000 0.000 0.337 58 Y C 0.236 176.149 175.900 0.022 0.000 1.023 58 Y CA -0.076 58.032 58.100 0.015 0.000 1.143 58 Y CB 1.898 40.368 38.460 0.017 0.000 1.183 58 Y HN 0.354 nan 8.280 nan 0.000 0.485 59 S N 5.250 121.040 115.700 0.151 0.000 2.474 59 S HA 0.611 5.081 4.470 -0.000 0.000 0.321 59 S C -0.637 174.048 174.600 0.141 0.000 1.080 59 S CA -0.574 57.695 58.200 0.115 0.000 1.106 59 S CB 0.198 63.437 63.200 0.066 0.000 0.984 59 S HN 0.449 nan 8.310 nan 0.000 0.464 60 I N 3.583 124.232 120.570 0.132 0.000 2.466 60 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 60 I C -0.362 175.829 176.117 0.123 0.000 1.026 60 I CA -0.550 60.832 61.300 0.136 0.000 1.078 60 I CB 1.735 39.801 38.000 0.109 0.000 1.249 60 I HN 0.300 nan 8.210 nan 0.000 0.429 61 K N 5.545 126.031 120.400 0.144 0.000 2.371 61 K HA 0.810 5.129 4.320 -0.000 0.000 0.251 61 K C -1.425 175.270 176.600 0.159 0.000 0.934 61 K CA -0.863 55.510 56.287 0.144 0.000 0.798 61 K CB 3.240 35.827 32.500 0.146 0.000 1.204 61 K HN 0.239 nan 8.250 nan 0.000 0.427 62 V N 1.832 121.832 119.914 0.144 0.000 2.709 62 V HA 0.329 4.449 4.120 -0.000 0.000 0.308 62 V C -0.748 175.406 176.094 0.100 0.000 1.062 62 V CA -0.908 61.470 62.300 0.130 0.000 0.901 62 V CB 2.006 33.893 31.823 0.108 0.000 1.003 62 V HN 0.743 nan 8.190 nan 0.000 0.425 63 E N 2.376 122.613 120.200 0.062 0.000 2.187 63 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 63 E C -1.562 174.956 176.600 -0.136 0.000 0.896 63 E CA -0.577 55.775 56.400 -0.080 0.000 0.766 63 E CB 2.644 32.320 29.700 -0.040 0.000 1.142 63 E HN 0.446 nan 8.360 nan 0.000 0.408 64 V N 4.822 124.588 119.914 -0.247 0.000 2.487 64 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 64 V C -2.196 173.670 176.094 -0.380 0.000 1.028 64 V CA -1.917 60.183 62.300 -0.334 0.000 0.860 64 V CB 1.714 33.440 31.823 -0.161 0.000 0.991 64 V HN 0.597 nan 8.190 nan 0.000 0.427 65 P HA 0.186 nan 4.420 nan 0.000 0.278 65 P C -0.902 176.322 177.300 -0.127 0.000 1.238 65 P CA -0.575 62.362 63.100 -0.272 0.000 0.794 65 P CB 1.167 32.681 31.700 -0.309 0.000 0.955 66 K N 2.516 122.941 120.400 0.042 0.000 2.349 66 K HA 0.176 4.496 4.320 -0.000 0.000 0.288 66 K C 0.389 177.110 176.600 0.202 0.000 1.058 66 K CA -0.378 55.958 56.287 0.082 0.000 0.953 66 K CB 0.442 32.956 32.500 0.023 0.000 0.997 66 K HN 0.143 nan 8.250 nan 0.000 0.477 67 V N 3.570 123.552 119.914 0.112 0.000 2.795 67 V HA 0.045 4.165 4.120 -0.000 0.000 0.243 67 V C 0.733 176.918 176.094 0.152 0.000 1.069 67 V CA 0.757 63.132 62.300 0.126 0.000 1.089 67 V CB -0.002 31.869 31.823 0.082 0.000 0.756 67 V HN 0.902 nan 8.190 nan 0.000 0.471 68 A N 1.148 124.035 122.820 0.111 0.000 2.545 68 A HA 0.347 4.667 4.320 -0.000 0.000 0.253 68 A C 1.312 178.998 177.584 0.169 0.000 1.074 68 A CA 0.905 52.998 52.037 0.095 0.000 0.760 68 A CB -0.706 18.316 19.000 0.037 0.000 1.005 68 A HN 1.453 nan 8.150 nan 0.000 0.506 69 T N -0.779 113.871 114.554 0.160 0.000 5.383 69 T HA -0.279 4.071 4.350 -0.000 0.000 0.279 69 T C 0.207 175.066 174.700 0.264 0.000 1.930 69 T CA 1.450 63.670 62.100 0.199 0.000 3.248 69 T CB -2.456 66.532 68.868 0.200 0.000 1.367 69 T HN 1.488 nan 8.240 nan 0.000 1.030 70 Q N 0.759 120.688 119.800 0.215 0.000 2.364 70 Q HA 0.393 4.733 4.340 -0.000 0.000 0.267 70 Q C -0.761 175.202 176.000 -0.062 0.000 0.999 70 Q CA 0.386 56.202 55.803 0.022 0.000 0.886 70 Q CB 0.646 29.412 28.738 0.046 0.000 1.243 70 Q HN 0.513 nan 8.270 nan 0.000 0.415 71 T N 3.933 118.382 114.554 -0.177 0.000 2.770 71 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 71 T C -0.581 174.042 174.700 -0.128 0.000 0.997 71 T CA -0.565 61.463 62.100 -0.121 0.000 0.949 71 T CB 0.914 69.704 68.868 -0.130 0.000 0.941 71 T HN 0.459 nan 8.240 nan 0.000 0.457 72 V N 3.538 123.406 119.914 -0.076 0.000 2.493 72 V HA 0.349 4.469 4.120 -0.000 0.000 0.292 72 V C 1.596 177.650 176.094 -0.066 0.000 1.016 72 V CA 0.982 63.244 62.300 -0.064 0.000 1.097 72 V CB 0.077 31.881 31.823 -0.032 0.000 0.947 72 V HN 1.224 nan 8.190 nan 0.000 0.479 73 G N 3.622 112.377 108.800 -0.075 0.000 2.179 73 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.260 73 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.260 73 G C 0.537 175.387 174.900 -0.083 0.000 0.977 73 G CA -0.001 45.060 45.100 -0.065 0.000 0.641 73 G HN 1.329 nan 8.290 nan 0.000 0.533 74 G N -1.202 107.528 108.800 -0.118 0.000 2.562 74 G HA2 0.584 4.544 3.960 -0.000 0.000 0.275 74 G HA3 0.584 4.544 3.960 -0.000 0.000 0.275 74 G C -0.012 174.796 174.900 -0.154 0.000 1.196 74 G CA 0.046 45.069 45.100 -0.129 0.000 0.908 74 G HN 0.888 nan 8.290 nan 0.000 0.524 75 V N 1.121 120.956 119.914 -0.132 0.000 2.353 75 V HA 0.225 4.345 4.120 -0.000 0.000 0.264 75 V C -0.092 175.896 176.094 -0.177 0.000 1.049 75 V CA -0.174 62.052 62.300 -0.124 0.000 0.896 75 V CB 0.612 32.393 31.823 -0.070 0.000 1.025 75 V HN 0.706 nan 8.190 nan 0.000 0.475 76 E N 5.524 125.561 120.200 -0.271 0.000 2.114 76 E HA 0.511 4.861 4.350 -0.000 0.000 0.266 76 E C -1.215 175.288 176.600 -0.163 0.000 0.896 76 E CA -0.663 55.485 56.400 -0.420 0.000 0.750 76 E CB 1.576 30.607 29.700 -1.115 0.000 1.121 76 E HN 0.308 nan 8.360 nan 0.000 0.413 77 L N 4.112 125.352 121.223 0.030 0.000 2.354 77 L HA 0.534 4.874 4.340 -0.000 0.000 0.269 77 L C -2.029 174.988 176.870 0.245 0.000 1.005 77 L CA -2.434 52.488 54.840 0.136 0.000 0.819 77 L CB 0.851 42.954 42.059 0.072 0.000 1.311 77 L HN 0.452 nan 8.230 nan 0.000 0.423 78 P HA 0.220 nan 4.420 nan 0.000 0.278 78 P C 0.962 178.416 177.300 0.258 0.000 1.238 78 P CA -0.466 62.741 63.100 0.178 0.000 0.794 78 P CB 1.652 33.421 31.700 0.115 0.000 0.955 79 V N 2.354 122.382 119.914 0.190 0.000 2.380 79 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 79 V C 2.511 178.747 176.094 0.237 0.000 1.063 79 V CA 2.744 65.168 62.300 0.206 0.000 1.055 79 V CB -1.409 30.503 31.823 0.148 0.000 0.657 79 V HN 0.789 nan 8.190 nan 0.000 0.455 80 A N -0.705 122.227 122.820 0.186 0.000 2.119 80 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 80 A C 2.202 179.844 177.584 0.097 0.000 1.153 80 A CA 1.441 53.581 52.037 0.172 0.000 0.692 80 A CB -0.387 18.684 19.000 0.118 0.000 0.799 80 A HN 0.583 nan 8.150 nan 0.000 0.458 81 A N -2.435 120.419 122.820 0.056 0.000 2.178 81 A HA 0.179 4.499 4.320 -0.000 0.000 0.211 81 A C 1.272 178.633 177.584 -0.373 0.000 1.157 81 A CA 0.294 52.229 52.037 -0.169 0.000 0.780 81 A CB -0.472 18.387 19.000 -0.236 0.000 0.828 81 A HN 0.692 nan 8.150 nan 0.000 0.476 82 W N -0.023 121.270 121.300 -0.010 0.000 2.991 82 W HA 0.387 5.047 4.660 -0.000 0.000 0.391 82 W C 0.306 176.765 176.519 -0.099 0.000 1.054 82 W CA -0.327 56.991 57.345 -0.045 0.000 1.856 82 W CB 0.639 30.077 29.460 -0.036 0.000 1.132 82 W HN -0.020 nan 8.180 nan 0.000 0.601 83 R N -0.240 120.276 120.500 0.027 0.000 2.626 83 R HA 0.512 4.852 4.340 -0.000 0.000 0.274 83 R C -0.702 175.386 176.300 -0.352 0.000 1.031 83 R CA -0.664 55.314 56.100 -0.203 0.000 0.898 83 R CB 2.177 32.293 30.300 -0.306 0.000 1.222 83 R HN -0.298 nan 8.270 nan 0.000 0.455 84 S N 1.330 116.768 115.700 -0.438 0.000 2.549 84 S HA 0.557 5.027 4.470 -0.000 0.000 0.297 84 S C -1.336 172.957 174.600 -0.512 0.000 1.115 84 S CA -0.538 57.476 58.200 -0.310 0.000 1.059 84 S CB 0.810 63.923 63.200 -0.144 0.000 1.046 84 S HN 0.361 nan 8.310 nan 0.000 0.506 85 Y N 1.524 121.834 120.300 0.017 0.000 2.338 85 Y HA 0.566 5.116 4.550 0.000 0.000 0.333 85 Y C -0.422 175.497 175.900 0.031 0.000 0.968 85 Y CA -0.915 57.201 58.100 0.027 0.000 1.123 85 Y CB 1.168 39.645 38.460 0.027 0.000 1.165 85 Y HN 0.474 nan 8.280 nan 0.000 0.452 86 L N 4.314 125.634 121.223 0.161 0.000 2.317 86 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 86 L C -0.979 175.965 176.870 0.123 0.000 1.024 86 L CA -0.299 54.611 54.840 0.116 0.000 0.810 86 L CB 1.195 43.304 42.059 0.083 0.000 1.240 86 L HN 0.662 nan 8.230 nan 0.000 0.427 87 N N 5.867 124.626 118.700 0.097 0.000 2.549 87 N HA 0.435 5.175 4.740 -0.000 0.000 0.281 87 N C -1.674 173.877 175.510 0.069 0.000 1.084 87 N CA -0.296 52.805 53.050 0.085 0.000 0.862 87 N CB 1.328 39.860 38.487 0.074 0.000 1.333 87 N HN 0.668 nan 8.380 nan 0.000 0.523 88 M N 1.654 121.297 119.600 0.071 0.000 2.383 88 M HA 0.388 4.868 4.480 -0.000 0.000 0.325 88 M C -0.564 175.778 176.300 0.070 0.000 1.092 88 M CA -0.514 54.823 55.300 0.062 0.000 0.961 88 M CB 2.415 35.048 32.600 0.055 0.000 1.672 88 M HN 0.128 nan 8.290 nan 0.000 0.438 89 E N 2.586 122.824 120.200 0.063 0.000 2.218 89 E HA 0.482 4.832 4.350 -0.000 0.000 0.263 89 E C -1.742 174.903 176.600 0.075 0.000 0.879 89 E CA -0.783 55.660 56.400 0.072 0.000 0.762 89 E CB 2.738 32.470 29.700 0.054 0.000 1.166 89 E HN 0.364 nan 8.360 nan 0.000 0.415 90 L N 3.097 124.386 121.223 0.111 0.000 2.316 90 L HA 0.392 4.732 4.340 -0.000 0.000 0.280 90 L C -0.905 176.045 176.870 0.134 0.000 1.006 90 L CA -0.074 54.834 54.840 0.112 0.000 0.836 90 L CB 1.633 43.760 42.059 0.113 0.000 1.221 90 L HN 0.353 nan 8.230 nan 0.000 0.418 91 T N 6.784 121.390 114.554 0.088 0.000 2.749 91 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 91 T C -0.134 174.612 174.700 0.076 0.000 0.970 91 T CA -0.016 62.128 62.100 0.072 0.000 0.980 91 T CB 0.418 69.315 68.868 0.048 0.000 0.924 91 T HN 0.407 nan 8.240 nan 0.000 0.456 92 I N 5.291 125.909 120.570 0.080 0.000 2.447 92 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 92 I C -2.495 173.648 176.117 0.044 0.000 1.023 92 I CA -2.806 58.540 61.300 0.077 0.000 1.083 92 I CB 2.374 40.444 38.000 0.116 0.000 1.245 92 I HN 0.286 nan 8.210 nan 0.000 0.434 93 P HA 0.091 nan 4.420 nan 0.000 0.268 93 P C 1.155 178.413 177.300 -0.070 0.000 1.205 93 P CA -0.169 62.958 63.100 0.044 0.000 0.771 93 P CB 0.547 32.364 31.700 0.194 0.000 0.858 94 I N -1.909 118.486 120.570 -0.293 0.000 2.953 94 I HA -0.184 3.986 4.170 -0.000 0.000 0.271 94 I C 0.656 176.483 176.117 -0.483 0.000 1.286 94 I CA 1.532 62.583 61.300 -0.415 0.000 1.449 94 I CB -0.799 36.901 38.000 -0.500 0.000 1.086 94 I HN 0.134 nan 8.210 nan 0.000 0.483 95 F N 2.226 122.184 119.950 0.014 0.000 2.743 95 F HA 0.400 4.927 4.527 -0.000 0.000 0.297 95 F C 1.877 177.687 175.800 0.016 0.000 1.131 95 F CA -0.125 57.883 58.000 0.013 0.000 1.426 95 F CB -0.570 38.436 39.000 0.010 0.000 1.116 95 F HN 0.012 nan 8.300 nan 0.000 0.583 96 A N 1.283 124.178 122.820 0.126 0.000 2.491 96 A HA 0.373 4.693 4.320 -0.000 0.000 0.261 96 A C 0.846 178.470 177.584 0.066 0.000 1.101 96 A CA 0.007 52.101 52.037 0.096 0.000 0.772 96 A CB -0.511 18.535 19.000 0.077 0.000 1.043 96 A HN 0.319 nan 8.150 nan 0.000 0.501 97 T N 0.986 115.579 114.554 0.064 0.000 2.771 97 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 97 T C 1.054 175.776 174.700 0.037 0.000 1.005 97 T CA -0.120 62.008 62.100 0.047 0.000 0.944 97 T CB 0.267 69.162 68.868 0.044 0.000 1.147 97 T HN 0.490 nan 8.240 nan 0.000 0.534 98 N N 0.250 118.968 118.700 0.030 0.000 2.188 98 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 98 N C 2.188 177.708 175.510 0.017 0.000 1.018 98 N CA 1.154 54.218 53.050 0.023 0.000 0.858 98 N CB -0.788 37.710 38.487 0.019 0.000 0.989 98 N HN 0.585 nan 8.380 nan 0.000 0.426 99 S N 0.748 116.459 115.700 0.018 0.000 2.368 99 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 99 S C 1.188 175.796 174.600 0.014 0.000 1.029 99 S CA 0.934 59.142 58.200 0.013 0.000 0.988 99 S CB -0.190 63.019 63.200 0.014 0.000 0.838 99 S HN 0.331 nan 8.310 nan 0.000 0.462 100 D N 1.046 121.460 120.400 0.023 0.000 2.097 100 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 100 D C 2.042 178.353 176.300 0.019 0.000 0.989 100 D CA 0.897 54.913 54.000 0.026 0.000 0.827 100 D CB -0.566 40.259 40.800 0.043 0.000 0.966 100 D HN 0.355 nan 8.370 nan 0.000 0.456 101 C N 0.896 120.207 119.300 0.019 0.000 2.422 101 C HA -0.071 4.389 4.460 -0.000 0.000 0.279 101 C C 2.542 177.523 174.990 -0.016 0.000 1.305 101 C CA 0.311 59.332 59.018 0.005 0.000 1.757 101 C CB -0.808 26.941 27.740 0.015 0.000 1.962 101 C HN 0.398 nan 8.230 nan 0.000 0.499 102 E N 0.315 120.508 120.200 -0.011 0.000 2.106 102 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 102 E C 2.012 178.600 176.600 -0.019 0.000 0.984 102 E CA 0.814 57.203 56.400 -0.019 0.000 0.806 102 E CB -0.177 29.516 29.700 -0.012 0.000 0.750 102 E HN 0.588 nan 8.360 nan 0.000 0.458 103 L N 0.785 122.002 121.223 -0.010 0.000 2.056 103 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 103 L C 2.085 178.947 176.870 -0.012 0.000 1.078 103 L CA 1.168 56.003 54.840 -0.008 0.000 0.749 103 L CB -0.030 42.029 42.059 -0.000 0.000 0.901 103 L HN 0.111 nan 8.230 nan 0.000 0.433 104 I N -1.568 118.994 120.570 -0.012 0.000 2.286 104 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 104 I C 2.262 178.358 176.117 -0.034 0.000 1.115 104 I CA 0.973 62.263 61.300 -0.016 0.000 1.392 104 I CB -0.296 37.697 38.000 -0.012 0.000 1.065 104 I HN 0.077 nan 8.210 nan 0.000 0.418 105 V N 0.844 120.730 119.914 -0.047 0.000 2.358 105 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 105 V C 2.404 178.471 176.094 -0.045 0.000 1.047 105 V CA 1.740 64.003 62.300 -0.062 0.000 1.035 105 V CB -0.640 31.138 31.823 -0.075 0.000 0.658 105 V HN 0.388 nan 8.190 nan 0.000 0.452 106 K N 0.350 120.730 120.400 -0.033 0.000 2.057 106 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 106 K C 2.324 178.911 176.600 -0.022 0.000 1.049 106 K CA 1.426 57.698 56.287 -0.026 0.000 0.931 106 K CB -0.417 32.071 32.500 -0.019 0.000 0.714 106 K HN 0.464 nan 8.250 nan 0.000 0.440 107 A N 1.393 124.201 122.820 -0.019 0.000 1.933 107 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 107 A C 2.131 179.705 177.584 -0.016 0.000 1.175 107 A CA 1.507 53.535 52.037 -0.014 0.000 0.628 107 A CB -0.435 18.560 19.000 -0.009 0.000 0.814 107 A HN 0.195 nan 8.150 nan 0.000 0.444 108 M N -0.418 119.168 119.600 -0.023 0.000 2.132 108 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 108 M C 2.446 178.733 176.300 -0.023 0.000 1.065 108 M CA 1.804 57.089 55.300 -0.024 0.000 1.122 108 M CB -0.399 32.179 32.600 -0.036 0.000 1.365 108 M HN 0.653 nan 8.290 nan 0.000 0.411 109 Q N -0.622 119.162 119.800 -0.027 0.000 2.230 109 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 109 Q C 1.984 177.973 176.000 -0.017 0.000 0.963 109 Q CA 1.324 57.113 55.803 -0.024 0.000 0.866 109 Q CB -0.580 28.140 28.738 -0.030 0.000 0.931 109 Q HN 0.550 nan 8.270 nan 0.000 0.452 110 G N 1.938 110.728 108.800 -0.016 0.000 2.403 110 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 110 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 110 G C 1.437 176.330 174.900 -0.011 0.000 1.154 110 G CA 0.568 45.660 45.100 -0.013 0.000 0.784 110 G HN 0.278 nan 8.290 nan 0.000 0.538 111 L N 0.197 121.413 121.223 -0.010 0.000 2.081 111 L HA 0.048 4.388 4.340 -0.000 0.000 0.212 111 L C 2.193 179.059 176.870 -0.007 0.000 1.080 111 L CA 1.611 56.446 54.840 -0.008 0.000 0.754 111 L CB -0.145 41.910 42.059 -0.006 0.000 0.893 111 L HN 0.199 nan 8.230 nan 0.000 0.433 112 L N -0.993 120.226 121.223 -0.006 0.000 2.640 112 L HA 0.129 4.469 4.340 -0.000 0.000 0.230 112 L C 0.970 177.838 176.870 -0.004 0.000 1.123 112 L CA -0.236 54.602 54.840 -0.003 0.000 0.900 112 L CB -0.370 41.688 42.059 -0.001 0.000 1.146 112 L HN 0.086 nan 8.230 nan 0.000 0.484 113 K N 1.332 121.728 120.400 -0.007 0.000 2.485 113 K HA -0.042 4.278 4.320 -0.000 0.000 0.277 113 K C -0.305 176.292 176.600 -0.005 0.000 0.990 113 K CA -0.266 56.017 56.287 -0.007 0.000 0.994 113 K CB 0.510 33.005 32.500 -0.009 0.000 0.906 113 K HN -0.111 nan 8.250 nan 0.000 0.488 114 D N 1.750 122.148 120.400 -0.004 0.000 2.525 114 D HA 0.070 4.710 4.640 -0.000 0.000 0.235 114 D C 1.079 177.376 176.300 -0.004 0.000 1.137 114 D CA 1.882 55.880 54.000 -0.002 0.000 0.868 114 D CB 0.637 41.437 40.800 -0.001 0.000 1.180 114 D HN 0.761 nan 8.370 nan 0.000 0.465 115 G N 2.606 111.403 108.800 -0.004 0.000 2.268 115 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.240 115 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.240 115 G C 0.515 175.407 174.900 -0.014 0.000 1.010 115 G CA -0.225 44.871 45.100 -0.007 0.000 0.618 115 G HN 0.546 nan 8.290 nan 0.000 0.516 116 N N 2.029 120.721 118.700 -0.013 0.000 2.508 116 N HA 0.362 5.102 4.740 -0.000 0.000 0.264 116 N C -0.612 174.884 175.510 -0.023 0.000 1.216 116 N CA -1.154 51.885 53.050 -0.018 0.000 0.943 116 N CB 1.221 39.699 38.487 -0.015 0.000 1.113 116 N HN 0.135 nan 8.380 nan 0.000 0.447 117 P HA -0.216 nan 4.420 nan 0.000 0.217 117 P C 1.370 178.651 177.300 -0.030 0.000 1.162 117 P CA 1.396 64.468 63.100 -0.047 0.000 0.901 117 P CB 0.254 31.916 31.700 -0.063 0.000 0.793 118 I N 1.015 121.574 120.570 -0.018 0.000 2.099 118 I HA -0.147 4.023 4.170 -0.000 0.000 0.239 118 I C -0.137 175.982 176.117 0.002 0.000 1.066 118 I CA 2.201 63.498 61.300 -0.006 0.000 1.324 118 I CB -3.172 34.827 38.000 -0.002 0.000 1.037 118 I HN 0.093 nan 8.210 nan 0.000 0.401 119 P HA -0.083 nan 4.420 nan 0.000 0.218 119 P C 1.646 178.952 177.300 0.010 0.000 1.149 119 P CA 1.562 64.666 63.100 0.007 0.000 0.817 119 P CB -0.086 31.617 31.700 0.005 0.000 0.785 120 S N 0.137 115.840 115.700 0.006 0.000 2.436 120 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 120 S C 2.273 176.890 174.600 0.029 0.000 1.014 120 S CA 0.821 59.029 58.200 0.013 0.000 0.950 120 S CB -1.003 62.200 63.200 0.005 0.000 0.784 120 S HN 0.145 nan 8.310 nan 0.000 0.504 121 A N 2.367 125.201 122.820 0.024 0.000 1.873 121 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 121 A C 2.134 179.746 177.584 0.047 0.000 1.186 121 A CA 1.131 53.198 52.037 0.049 0.000 0.616 121 A CB -0.781 18.239 19.000 0.035 0.000 0.823 121 A HN 0.470 nan 8.150 nan 0.000 0.442 122 I N -0.052 120.537 120.570 0.031 0.000 2.127 122 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 122 I C 2.943 179.074 176.117 0.024 0.000 1.075 122 I CA 1.244 62.560 61.300 0.027 0.000 1.334 122 I CB -0.407 37.606 38.000 0.022 0.000 1.040 122 I HN 0.350 nan 8.210 nan 0.000 0.405 123 A N 0.504 123.338 122.820 0.024 0.000 2.019 123 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 123 A C 2.198 179.796 177.584 0.024 0.000 1.164 123 A CA 1.716 53.766 52.037 0.022 0.000 0.644 123 A CB -0.562 18.450 19.000 0.021 0.000 0.805 123 A HN 0.463 nan 8.150 nan 0.000 0.449 124 A N -1.348 121.492 122.820 0.034 0.000 2.379 124 A HA 0.327 4.647 4.320 -0.000 0.000 0.236 124 A C 0.695 178.297 177.584 0.030 0.000 1.272 124 A CA 0.171 52.230 52.037 0.037 0.000 0.886 124 A CB -0.372 18.665 19.000 0.061 0.000 0.962 124 A HN 0.414 nan 8.150 nan 0.000 0.504 125 N N -0.006 118.708 118.700 0.024 0.000 2.740 125 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 125 N C -0.500 175.025 175.510 0.025 0.000 1.062 125 N CA 1.238 54.297 53.050 0.015 0.000 0.704 125 N CB -1.216 37.270 38.487 -0.000 0.000 0.968 125 N HN 0.474 nan 8.380 nan 0.000 0.547 126 S N -1.790 113.940 115.700 0.051 0.000 2.709 126 S HA 0.857 5.327 4.470 -0.000 0.000 0.302 126 S C 0.854 175.511 174.600 0.094 0.000 1.127 126 S CA -0.188 58.060 58.200 0.080 0.000 0.905 126 S CB 2.327 65.622 63.200 0.158 0.000 1.151 126 S HN 0.377 nan 8.310 nan 0.000 0.510 127 G N 0.100 108.974 108.800 0.124 0.000 2.702 127 G HA2 0.619 4.579 3.960 -0.000 0.000 0.254 127 G HA3 0.619 4.579 3.960 -0.000 0.000 0.254 127 G C -0.798 174.205 174.900 0.171 0.000 1.380 127 G CA -0.528 44.639 45.100 0.112 0.000 1.042 127 G HN 0.500 nan 8.290 nan 0.000 0.557 128 I N 0.460 121.100 120.570 0.116 0.000 2.428 128 I HA 0.486 4.656 4.170 -0.000 0.000 0.296 128 I C -0.282 175.921 176.117 0.142 0.000 0.985 128 I CA -0.487 60.841 61.300 0.047 0.000 1.260 128 I CB 0.689 38.684 38.000 -0.009 0.000 1.389 128 I HN 0.677 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.300 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758