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 2r1a_1_D DATA FIRST_RESID 28 DATA SEQUENCE VTGDTDQPIH IESDQQSLDM QGNVVTFTGN VIVTQGTIKI NADKVVVTRP DATA SEQUENCE GGXXXKEVID GYGKPATFYQ MQDNGKPVEG HASQMHYELA KDFVVLTGNA DATA SEQUENCE YLQQVDSNIK GDKITYLVKE QKMQAFSDKG KRVTTVLVP 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.105 176.094 0.019 0.000 1.182 28 V CA 0.000 62.306 62.300 0.010 0.000 1.235 28 V CB 0.000 31.827 31.823 0.007 0.000 1.184 29 T N 1.392 115.957 114.554 0.019 0.000 2.888 29 T HA 0.653 5.003 4.350 0.000 0.000 0.301 29 T C 1.541 176.254 174.700 0.021 0.000 1.001 29 T CA 1.003 63.117 62.100 0.022 0.000 1.147 29 T CB 0.454 69.331 68.868 0.015 0.000 0.931 29 T HN 2.869 nan 8.240 nan 0.000 0.541 30 G N 2.765 111.582 108.800 0.027 0.000 2.144 30 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 30 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 30 G C 0.765 175.683 174.900 0.029 0.000 0.988 30 G CA 0.621 45.738 45.100 0.027 0.000 0.659 30 G HN 0.862 nan 8.290 nan 0.000 0.522 31 D N 0.612 121.031 120.400 0.032 0.000 2.218 31 D HA -0.054 4.586 4.640 0.000 0.000 0.204 31 D C 2.699 179.021 176.300 0.037 0.000 0.976 31 D CA 2.279 56.296 54.000 0.028 0.000 0.853 31 D CB -0.054 40.761 40.800 0.024 0.000 0.939 31 D HN 0.587 nan 8.370 nan 0.000 0.481 32 T N -3.567 111.017 114.554 0.050 0.000 3.023 32 T HA 0.008 4.358 4.350 0.000 0.000 0.266 32 T C 1.415 176.145 174.700 0.050 0.000 1.093 32 T CA 1.132 63.266 62.100 0.058 0.000 1.129 32 T CB -0.677 68.233 68.868 0.071 0.000 0.899 32 T HN 0.169 nan 8.240 nan 0.000 0.491 33 D N 1.326 121.751 120.400 0.042 0.000 2.652 33 D HA 0.241 4.881 4.640 0.000 0.000 0.247 33 D C 0.452 176.775 176.300 0.038 0.000 1.232 33 D CA -0.105 53.918 54.000 0.038 0.000 0.863 33 D CB -0.318 40.501 40.800 0.032 0.000 1.023 33 D HN 0.323 nan 8.370 nan 0.000 0.474 34 Q N 0.463 120.290 119.800 0.044 0.000 2.394 34 Q HA 0.382 4.722 4.340 0.000 0.000 0.273 34 Q C -2.692 173.348 176.000 0.067 0.000 1.089 34 Q CA -1.917 53.915 55.803 0.048 0.000 0.812 34 Q CB 2.676 31.435 28.738 0.036 0.000 1.353 34 Q HN 0.228 nan 8.270 nan 0.000 0.438 35 P HA 0.149 nan 4.420 nan 0.000 0.266 35 P C -0.320 177.094 177.300 0.188 0.000 1.215 35 P CA 0.187 63.359 63.100 0.119 0.000 0.763 35 P CB 0.278 32.062 31.700 0.140 0.000 0.806 36 I N 3.781 124.434 120.570 0.138 0.000 2.441 36 I HA 0.201 4.371 4.170 0.000 0.000 0.287 36 I C 1.086 177.312 176.117 0.183 0.000 1.049 36 I CA -0.302 61.083 61.300 0.141 0.000 1.381 36 I CB 0.032 38.070 38.000 0.064 0.000 1.409 36 I HN 0.303 nan 8.210 nan 0.000 0.523 37 H N 6.439 125.492 119.070 -0.028 0.000 2.476 37 H HA 0.529 5.085 4.556 0.000 0.000 0.328 37 H C -0.933 174.347 175.328 -0.079 0.000 1.073 37 H CA -0.791 55.237 56.048 -0.034 0.000 1.229 37 H CB 1.991 31.740 29.762 -0.022 0.000 1.432 37 H HN 0.354 nan 8.280 nan 0.000 0.477 38 I N 2.659 123.213 120.570 -0.026 0.000 2.447 38 I HA 0.084 4.254 4.170 0.000 0.000 0.287 38 I C 0.023 176.094 176.117 -0.076 0.000 1.023 38 I CA -0.300 60.899 61.300 -0.167 0.000 1.083 38 I CB 1.996 39.676 38.000 -0.534 0.000 1.245 38 I HN 0.535 nan 8.210 nan 0.000 0.434 39 E N 5.389 125.558 120.200 -0.052 0.000 2.166 39 E HA 0.763 5.113 4.350 0.000 0.000 0.275 39 E C -1.074 175.537 176.600 0.018 0.000 0.941 39 E CA -0.186 56.218 56.400 0.006 0.000 0.784 39 E CB 1.482 31.189 29.700 0.013 0.000 1.115 39 E HN 0.754 nan 8.360 nan 0.000 0.399 40 S N 2.646 118.391 115.700 0.074 0.000 2.643 40 S HA 0.301 4.771 4.470 0.000 0.000 0.270 40 S C -0.125 174.526 174.600 0.086 0.000 1.166 40 S CA -0.776 57.483 58.200 0.098 0.000 0.815 40 S CB 1.182 64.499 63.200 0.196 0.000 1.139 40 S HN 0.402 nan 8.310 nan 0.000 0.472 41 D N 0.621 121.066 120.400 0.076 0.000 2.146 41 D HA 0.170 4.810 4.640 0.000 0.000 0.209 41 D C 0.524 176.855 176.300 0.051 0.000 0.973 41 D CA 1.286 55.317 54.000 0.052 0.000 0.860 41 D CB -0.074 40.749 40.800 0.039 0.000 1.015 41 D HN 0.564 nan 8.370 nan 0.000 0.465 42 Q N -0.436 119.397 119.800 0.056 0.000 2.333 42 Q HA 0.551 4.891 4.340 0.000 0.000 0.266 42 Q C -0.721 175.301 176.000 0.036 0.000 1.053 42 Q CA -0.732 55.090 55.803 0.032 0.000 0.890 42 Q CB 2.249 30.994 28.738 0.011 0.000 1.337 42 Q HN 0.033 nan 8.270 nan 0.000 0.474 43 Q N -0.956 118.822 119.800 -0.037 0.000 2.578 43 Q HA 0.611 4.951 4.340 0.000 0.000 0.284 43 Q C -1.817 174.075 176.000 -0.181 0.000 0.960 43 Q CA -0.782 54.922 55.803 -0.166 0.000 0.809 43 Q CB 1.742 30.348 28.738 -0.220 0.000 1.462 43 Q HN 0.597 nan 8.270 nan 0.000 0.392 44 S N 1.013 116.554 115.700 -0.265 0.000 2.556 44 S HA 0.824 5.294 4.470 0.000 0.000 0.271 44 S C -1.582 172.888 174.600 -0.217 0.000 1.135 44 S CA -0.802 57.285 58.200 -0.187 0.000 0.858 44 S CB 1.474 64.596 63.200 -0.129 0.000 1.114 44 S HN 0.856 nan 8.310 nan 0.000 0.468 45 L N 1.419 122.555 121.223 -0.145 0.000 2.370 45 L HA 0.697 5.037 4.340 0.000 0.000 0.266 45 L C -1.746 175.077 176.870 -0.078 0.000 1.002 45 L CA -0.419 54.348 54.840 -0.121 0.000 0.818 45 L CB 2.121 44.120 42.059 -0.101 0.000 1.325 45 L HN 0.922 nan 8.230 nan 0.000 0.418 46 D N 3.606 123.969 120.400 -0.062 0.000 2.446 46 D HA 0.292 4.932 4.640 0.000 0.000 0.251 46 D C 0.630 176.913 176.300 -0.029 0.000 1.137 46 D CA -0.318 53.657 54.000 -0.041 0.000 0.890 46 D CB 1.148 41.926 40.800 -0.037 0.000 1.071 46 D HN 0.463 nan 8.370 nan 0.000 0.528 47 M N 1.655 121.240 119.600 -0.025 0.000 2.539 47 M HA -0.074 4.406 4.480 0.000 0.000 0.261 47 M C 1.660 177.954 176.300 -0.011 0.000 1.069 47 M CA 0.964 56.254 55.300 -0.017 0.000 1.081 47 M CB -0.175 32.415 32.600 -0.016 0.000 1.412 47 M HN 0.477 nan 8.290 nan 0.000 0.482 48 Q N 1.072 120.864 119.800 -0.013 0.000 2.642 48 Q HA 0.457 4.797 4.340 0.000 0.000 0.319 48 Q C 1.091 177.087 176.000 -0.006 0.000 1.030 48 Q CA 0.475 56.272 55.803 -0.009 0.000 0.943 48 Q CB -0.752 27.980 28.738 -0.010 0.000 1.323 48 Q HN 0.714 nan 8.270 nan 0.000 0.419 49 G N -0.262 108.536 108.800 -0.003 0.000 2.485 49 G HA2 -0.102 3.858 3.960 0.000 0.000 0.181 49 G HA3 -0.102 3.858 3.960 0.000 0.000 0.181 49 G C 0.142 175.044 174.900 0.004 0.000 0.999 49 G CA -0.142 44.958 45.100 0.001 0.000 0.721 49 G HN 1.173 nan 8.290 nan 0.000 0.486 50 N N -1.807 116.893 118.700 -0.000 0.000 3.925 50 N HA 0.024 4.764 4.740 0.000 0.000 0.278 50 N C -0.767 174.744 175.510 0.003 0.000 2.104 50 N CA 0.948 53.999 53.050 0.002 0.000 2.544 50 N CB -0.602 37.894 38.487 0.015 0.000 0.490 50 N HN 0.966 nan 8.380 nan 0.000 0.551 51 V N 2.125 122.032 119.914 -0.012 0.000 2.722 51 V HA 0.237 4.357 4.120 0.000 0.000 0.260 51 V C -0.537 175.528 176.094 -0.050 0.000 0.941 51 V CA -0.704 61.587 62.300 -0.015 0.000 0.888 51 V CB 1.647 33.458 31.823 -0.021 0.000 1.059 51 V HN 0.425 nan 8.190 nan 0.000 0.486 52 V N 2.729 122.619 119.914 -0.041 0.000 2.348 52 V HA 0.487 4.607 4.120 0.000 0.000 0.270 52 V C 0.518 176.479 176.094 -0.221 0.000 1.037 52 V CA -0.071 62.134 62.300 -0.158 0.000 0.872 52 V CB 1.314 33.079 31.823 -0.097 0.000 1.002 52 V HN 0.753 nan 8.190 nan 0.000 0.464 53 T N 6.081 120.419 114.554 -0.361 0.000 2.797 53 T HA 0.732 5.083 4.350 0.000 0.000 0.279 53 T C -0.648 173.786 174.700 -0.444 0.000 0.991 53 T CA -0.083 61.873 62.100 -0.240 0.000 0.979 53 T CB 0.751 69.539 68.868 -0.134 0.000 0.943 53 T HN 0.323 nan 8.240 nan 0.000 0.444 54 F N 1.435 121.388 119.950 0.005 0.000 2.561 54 F HA 0.738 5.265 4.527 0.000 0.000 0.321 54 F C 0.758 176.562 175.800 0.006 0.000 1.065 54 F CA -0.912 57.094 58.000 0.009 0.000 0.934 54 F CB 2.095 41.108 39.000 0.023 0.000 1.215 54 F HN 0.537 nan 8.300 nan 0.000 0.471 55 T N -1.444 113.221 114.554 0.184 0.000 2.900 55 T HA 0.754 5.104 4.350 0.000 0.000 0.303 55 T C -0.426 174.328 174.700 0.089 0.000 1.142 55 T CA -0.773 61.390 62.100 0.105 0.000 1.007 55 T CB 1.407 70.303 68.868 0.047 0.000 1.156 55 T HN 1.546 nan 8.240 nan 0.000 0.490 56 G N -0.009 108.831 108.800 0.066 0.000 3.153 56 G HA2 0.260 4.220 3.960 0.000 0.000 0.686 56 G HA3 0.260 4.220 3.960 0.000 0.000 0.686 56 G C 0.383 175.312 174.900 0.048 0.000 0.995 56 G CA 0.294 45.424 45.100 0.049 0.000 0.783 56 G HN 2.468 nan 8.290 nan 0.000 0.551 57 N N -1.436 117.285 118.700 0.035 0.000 2.701 57 N HA 0.116 4.857 4.740 0.000 0.000 0.257 57 N C 0.919 176.443 175.510 0.023 0.000 0.969 57 N CA 1.901 54.966 53.050 0.024 0.000 0.786 57 N CB -1.244 37.252 38.487 0.016 0.000 0.917 57 N HN 2.074 nan 8.380 nan 0.000 0.541 58 V N -0.431 119.501 119.914 0.030 0.000 2.470 58 V HA 0.488 4.608 4.120 0.000 0.000 0.276 58 V C 0.747 176.832 176.094 -0.015 0.000 1.040 58 V CA -0.027 62.280 62.300 0.012 0.000 1.008 58 V CB 0.836 32.676 31.823 0.030 0.000 0.990 58 V HN 0.571 nan 8.190 nan 0.000 0.477 59 I N 5.714 126.260 120.570 -0.040 0.000 2.466 59 I HA 0.385 4.555 4.170 0.000 0.000 0.279 59 I C -0.527 175.549 176.117 -0.069 0.000 1.033 59 I CA -0.450 60.825 61.300 -0.041 0.000 1.123 59 I CB 1.922 39.906 38.000 -0.027 0.000 1.237 59 I HN 0.455 nan 8.210 nan 0.000 0.460 60 V N 6.167 126.035 119.914 -0.077 0.000 2.384 60 V HA 0.719 4.839 4.120 0.000 0.000 0.287 60 V C -0.095 175.970 176.094 -0.048 0.000 1.020 60 V CA 0.127 62.371 62.300 -0.093 0.000 0.850 60 V CB 1.816 33.550 31.823 -0.149 0.000 0.987 60 V HN 0.779 nan 8.190 nan 0.000 0.436 61 T N 3.757 118.296 114.554 -0.025 0.000 2.824 61 T HA 0.582 4.932 4.350 0.000 0.000 0.282 61 T C -0.786 173.908 174.700 -0.009 0.000 0.993 61 T CA -0.546 61.537 62.100 -0.029 0.000 0.967 61 T CB 1.635 70.472 68.868 -0.051 0.000 0.960 61 T HN 0.928 nan 8.240 nan 0.000 0.441 62 Q N 2.841 122.632 119.800 -0.015 0.000 2.309 62 Q HA 0.504 4.844 4.340 0.000 0.000 0.270 62 Q C 0.997 176.989 176.000 -0.014 0.000 1.023 62 Q CA 0.071 55.877 55.803 0.006 0.000 0.758 62 Q CB 0.975 29.731 28.738 0.031 0.000 1.247 62 Q HN 1.268 nan 8.270 nan 0.000 0.455 63 G N 2.968 111.756 108.800 -0.021 0.000 3.581 63 G HA2 -0.481 3.479 3.960 0.000 0.000 0.336 63 G HA3 -0.481 3.479 3.960 0.000 0.000 0.336 63 G C 0.698 175.576 174.900 -0.037 0.000 1.259 63 G CA 1.495 46.580 45.100 -0.026 0.000 1.001 63 G HN 0.905 nan 8.290 nan 0.000 0.662 64 T N -1.187 113.345 114.554 -0.037 0.000 2.958 64 T HA 0.576 4.927 4.350 0.000 0.000 0.256 64 T C 1.315 175.979 174.700 -0.060 0.000 0.983 64 T CA 0.520 62.600 62.100 -0.034 0.000 0.924 64 T CB 0.177 69.019 68.868 -0.044 0.000 1.136 64 T HN 0.734 nan 8.240 nan 0.000 0.506 65 I N 2.483 122.989 120.570 -0.107 0.000 2.813 65 I HA 0.494 4.664 4.170 0.000 0.000 0.287 65 I C 0.577 176.630 176.117 -0.105 0.000 1.196 65 I CA 0.025 61.209 61.300 -0.193 0.000 1.421 65 I CB 0.194 38.097 38.000 -0.162 0.000 1.365 65 I HN 0.312 nan 8.210 nan 0.000 0.591 66 K N 6.709 127.033 120.400 -0.126 0.000 2.507 66 K HA 0.837 5.158 4.320 0.000 0.000 0.251 66 K C -1.177 175.362 176.600 -0.102 0.000 0.943 66 K CA -0.438 55.816 56.287 -0.055 0.000 0.794 66 K CB 1.530 34.045 32.500 0.025 0.000 1.188 66 K HN 0.605 nan 8.250 nan 0.000 0.428 67 I N 2.045 122.583 120.570 -0.052 0.000 2.569 67 I HA 0.424 4.594 4.170 0.000 0.000 0.290 67 I C -0.504 175.617 176.117 0.008 0.000 1.088 67 I CA -0.973 60.326 61.300 -0.002 0.000 1.047 67 I CB 2.564 40.586 38.000 0.038 0.000 1.237 67 I HN 0.683 nan 8.210 nan 0.000 0.421 68 N N 4.777 123.496 118.700 0.033 0.000 2.258 68 N HA 0.847 5.588 4.740 0.000 0.000 0.299 68 N C -1.154 174.386 175.510 0.050 0.000 1.047 68 N CA -0.585 52.480 53.050 0.025 0.000 0.814 68 N CB 2.959 41.451 38.487 0.009 0.000 1.413 68 N HN 0.705 nan 8.380 nan 0.000 0.478 69 A N 0.896 123.746 122.820 0.051 0.000 2.602 69 A HA 0.397 4.717 4.320 0.000 0.000 0.290 69 A C -0.325 177.308 177.584 0.081 0.000 1.114 69 A CA -0.513 51.573 52.037 0.081 0.000 0.683 69 A CB 1.290 20.357 19.000 0.112 0.000 1.281 69 A HN 0.485 nan 8.150 nan 0.000 0.416 70 D N 0.226 120.687 120.400 0.101 0.000 2.091 70 D HA 0.244 4.884 4.640 0.000 0.000 0.199 70 D C 0.996 177.356 176.300 0.099 0.000 0.980 70 D CA 2.385 56.438 54.000 0.088 0.000 0.831 70 D CB 0.115 40.966 40.800 0.085 0.000 0.987 70 D HN 0.874 nan 8.370 nan 0.000 0.460 71 K N 0.047 120.530 120.400 0.139 0.000 2.375 71 K HA 0.680 5.000 4.320 0.000 0.000 0.249 71 K C -1.043 175.697 176.600 0.233 0.000 0.942 71 K CA -0.729 55.637 56.287 0.132 0.000 0.806 71 K CB 2.315 34.819 32.500 0.005 0.000 1.227 71 K HN -0.075 nan 8.250 nan 0.000 0.430 72 V N 2.314 122.377 119.914 0.247 0.000 2.482 72 V HA 0.553 4.673 4.120 0.000 0.000 0.295 72 V C 0.009 176.308 176.094 0.342 0.000 1.026 72 V CA -0.846 61.631 62.300 0.296 0.000 0.856 72 V CB 1.196 33.126 31.823 0.178 0.000 1.001 72 V HN 0.943 nan 8.190 nan 0.000 0.424 73 V N 3.705 123.779 119.914 0.267 0.000 2.716 73 V HA 0.892 5.013 4.120 0.000 0.000 0.304 73 V C -0.430 175.785 176.094 0.202 0.000 1.053 73 V CA -0.591 61.824 62.300 0.192 0.000 0.984 73 V CB 1.883 33.764 31.823 0.096 0.000 1.021 73 V HN 0.785 nan 8.190 nan 0.000 0.467 74 V N 4.757 124.777 119.914 0.177 0.000 2.532 74 V HA 0.686 4.806 4.120 0.000 0.000 0.294 74 V C 0.009 176.163 176.094 0.099 0.000 1.036 74 V CA 0.657 63.048 62.300 0.152 0.000 0.876 74 V CB 1.799 33.748 31.823 0.210 0.000 1.012 74 V HN 1.446 nan 8.190 nan 0.000 0.432 75 T N 2.738 117.337 114.554 0.075 0.000 2.944 75 T HA 0.874 5.224 4.350 0.000 0.000 0.284 75 T C 0.265 174.998 174.700 0.055 0.000 1.010 75 T CA 0.022 62.154 62.100 0.054 0.000 1.025 75 T CB 1.897 70.791 68.868 0.043 0.000 1.079 75 T HN 1.423 nan 8.240 nan 0.000 0.516 76 R N -0.478 120.048 120.500 0.043 0.000 2.493 76 R HA 0.482 4.822 4.340 0.000 0.000 0.404 76 R C -2.789 173.529 176.300 0.030 0.000 0.834 76 R CA -0.783 55.342 56.100 0.041 0.000 1.056 76 R CB -1.537 28.790 30.300 0.045 0.000 1.620 76 R HN 0.690 nan 8.270 nan 0.000 0.570 77 P HA -0.065 nan 4.420 nan 0.000 0.067 77 P C 0.912 178.221 177.300 0.015 0.000 0.625 77 P CA 2.163 65.273 63.100 0.018 0.000 1.069 77 P CB -0.781 30.928 31.700 0.015 0.000 1.688 78 G N 1.041 109.850 108.800 0.016 0.000 2.273 78 G HA2 -0.110 3.851 3.960 0.000 0.000 0.280 78 G HA3 -0.110 3.851 3.960 0.000 0.000 0.280 78 G C 0.518 175.427 174.900 0.015 0.000 1.047 78 G CA -0.215 44.894 45.100 0.014 0.000 0.869 78 G HN 0.815 nan 8.290 nan 0.000 0.502 84 E N 0.171 120.407 120.200 0.059 0.000 2.316 84 E HA 0.438 4.788 4.350 0.000 0.000 0.275 84 E C -0.151 176.501 176.600 0.087 0.000 1.029 84 E CA -0.281 56.161 56.400 0.070 0.000 0.871 84 E CB 1.730 31.474 29.700 0.072 0.000 1.022 84 E HN 0.242 nan 8.360 nan 0.000 0.418 85 V N 3.646 123.614 119.914 0.089 0.000 2.340 85 V HA 0.435 4.555 4.120 0.000 0.000 0.277 85 V C 0.462 176.605 176.094 0.082 0.000 1.017 85 V CA -0.651 61.710 62.300 0.101 0.000 0.820 85 V CB 0.657 32.539 31.823 0.098 0.000 1.028 85 V HN 0.695 nan 8.190 nan 0.000 0.436 86 I N 1.662 122.288 120.570 0.094 0.000 2.720 86 I HA 0.796 4.966 4.170 0.000 0.000 0.287 86 I C -0.027 176.105 176.117 0.024 0.000 1.090 86 I CA -0.058 61.292 61.300 0.083 0.000 1.384 86 I CB 0.863 38.920 38.000 0.094 0.000 1.420 86 I HN 0.757 nan 8.210 nan 0.000 0.575 87 D N 2.951 123.376 120.400 0.042 0.000 2.478 87 D HA 0.550 5.190 4.640 0.000 0.000 0.240 87 D C 0.047 176.370 176.300 0.038 0.000 1.364 87 D CA 0.317 54.292 54.000 -0.041 0.000 0.987 87 D CB 1.420 42.233 40.800 0.022 0.000 1.328 87 D HN 0.983 nan 8.370 nan 0.000 0.584 88 G N 1.725 110.464 108.800 -0.103 0.000 2.444 88 G HA2 0.527 4.487 3.960 0.000 0.000 0.268 88 G HA3 0.527 4.487 3.960 0.000 0.000 0.268 88 G C -1.009 173.730 174.900 -0.268 0.000 1.203 88 G CA -0.052 45.026 45.100 -0.035 0.000 0.835 88 G HN 0.375 nan 8.290 nan 0.000 0.543 89 Y N -0.641 119.689 120.300 0.050 0.000 2.513 89 Y HA 0.610 5.160 4.550 0.000 0.000 0.340 89 Y C 0.420 176.350 175.900 0.048 0.000 1.055 89 Y CA -0.085 58.043 58.100 0.047 0.000 1.020 89 Y CB 2.797 41.279 38.460 0.038 0.000 1.301 89 Y HN 1.173 nan 8.280 nan 0.000 0.453 90 G N 0.436 109.349 108.800 0.189 0.000 2.326 90 G HA2 0.421 4.381 3.960 0.000 0.000 0.478 90 G HA3 0.421 4.381 3.960 0.000 0.000 0.478 90 G C -1.923 173.031 174.900 0.090 0.000 1.551 90 G CA -0.616 44.557 45.100 0.122 0.000 0.946 90 G HN 0.672 nan 8.290 nan 0.000 0.671 91 K N 2.093 122.535 120.400 0.069 0.000 2.414 91 K HA 0.847 5.167 4.320 0.000 0.000 0.251 91 K C -1.108 175.507 176.600 0.024 0.000 1.037 91 K CA -0.758 55.563 56.287 0.056 0.000 0.980 91 K CB 0.984 33.517 32.500 0.055 0.000 1.280 91 K HN 0.879 nan 8.250 nan 0.000 0.451 92 P HA 0.795 nan 4.420 nan 0.000 0.284 92 P C -0.899 176.430 177.300 0.049 0.000 1.292 92 P CA -0.672 62.442 63.100 0.023 0.000 0.800 92 P CB 1.639 33.272 31.700 -0.111 0.000 1.188 93 A N 0.230 123.108 122.820 0.098 0.000 2.357 93 A HA 0.588 4.908 4.320 0.000 0.000 0.295 93 A C -0.034 177.641 177.584 0.152 0.000 1.121 93 A CA -0.491 51.608 52.037 0.104 0.000 0.742 93 A CB 0.621 19.679 19.000 0.096 0.000 1.181 93 A HN 0.635 nan 8.150 nan 0.000 0.454 94 T N -0.060 114.570 114.554 0.127 0.000 2.837 94 T HA 0.674 5.025 4.350 0.000 0.000 0.285 94 T C -0.580 174.251 174.700 0.219 0.000 0.984 94 T CA -0.445 61.755 62.100 0.167 0.000 1.049 94 T CB 0.748 69.660 68.868 0.074 0.000 0.947 94 T HN 0.748 nan 8.240 nan 0.000 0.472 95 F N 3.803 123.817 119.950 0.107 0.000 2.508 95 F HA 0.713 5.241 4.527 0.000 0.000 0.325 95 F C -1.433 174.451 175.800 0.141 0.000 1.090 95 F CA -1.303 56.750 58.000 0.088 0.000 0.945 95 F CB 1.713 40.740 39.000 0.045 0.000 1.156 95 F HN 0.811 nan 8.300 nan 0.000 0.463 96 Y N 4.541 124.357 120.300 -0.806 0.000 2.544 96 Y HA 0.556 5.106 4.550 0.000 0.000 0.342 96 Y C -1.676 173.732 175.900 -0.821 0.000 1.062 96 Y CA -0.564 57.190 58.100 -0.576 0.000 1.023 96 Y CB 1.589 39.898 38.460 -0.250 0.000 1.308 96 Y HN 0.804 nan 8.280 nan 0.000 0.457 97 Q N 4.025 122.960 119.800 -1.442 0.000 2.482 97 Q HA 0.600 4.940 4.340 0.000 0.000 0.286 97 Q C -2.245 173.178 176.000 -0.963 0.000 1.007 97 Q CA -0.854 54.359 55.803 -0.984 0.000 0.801 97 Q CB 2.148 30.611 28.738 -0.459 0.000 1.455 97 Q HN 0.787 nan 8.270 nan 0.000 0.398 98 M N 1.991 121.296 119.600 -0.491 0.000 2.227 98 M HA 0.454 4.934 4.480 0.000 0.000 0.335 98 M C -1.189 175.041 176.300 -0.118 0.000 1.053 98 M CA 0.061 55.210 55.300 -0.252 0.000 0.973 98 M CB 1.664 34.191 32.600 -0.121 0.000 1.623 98 M HN 0.690 nan 8.290 nan 0.000 0.434 99 Q N 1.973 121.732 119.800 -0.069 0.000 2.396 99 Q HA 0.122 4.462 4.340 0.000 0.000 0.221 99 Q C 0.091 176.093 176.000 0.003 0.000 1.025 99 Q CA -0.316 55.484 55.803 -0.004 0.000 0.946 99 Q CB 0.768 29.517 28.738 0.019 0.000 1.224 99 Q HN 0.689 nan 8.270 nan 0.000 0.539 100 D N 0.445 120.856 120.400 0.019 0.000 2.144 100 D HA -0.187 4.453 4.640 0.000 0.000 0.199 100 D C 1.238 177.544 176.300 0.010 0.000 0.984 100 D CA 1.352 55.360 54.000 0.014 0.000 0.834 100 D CB -0.195 40.614 40.800 0.016 0.000 0.955 100 D HN 0.565 nan 8.370 nan 0.000 0.465 101 N N 0.141 118.849 118.700 0.012 0.000 2.521 101 N HA -0.022 4.718 4.740 0.000 0.000 0.188 101 N C 0.913 176.429 175.510 0.010 0.000 1.146 101 N CA 0.863 53.919 53.050 0.010 0.000 0.893 101 N CB 0.277 38.771 38.487 0.012 0.000 0.975 101 N HN 0.179 nan 8.380 nan 0.000 0.451 102 G N -0.142 108.663 108.800 0.008 0.000 2.341 102 G HA2 -0.167 3.793 3.960 0.000 0.000 0.278 102 G HA3 -0.167 3.793 3.960 0.000 0.000 0.278 102 G C -0.113 174.794 174.900 0.012 0.000 1.111 102 G CA 0.270 45.376 45.100 0.009 0.000 0.982 102 G HN 0.792 nan 8.290 nan 0.000 0.502 103 K N 0.519 120.922 120.400 0.004 0.000 2.414 103 K HA 0.783 5.103 4.320 0.000 0.000 0.251 103 K C -2.177 174.414 176.600 -0.015 0.000 1.037 103 K CA -1.481 54.810 56.287 0.007 0.000 0.980 103 K CB 1.024 nan 32.500 nan 0.000 1.280 103 K HN 0.153 nan 8.250 nan 0.000 0.451 104 P HA 0.137 nan 4.420 nan 0.000 0.252 104 P C -0.077 177.238 177.300 0.025 0.000 1.694 104 P CA 0.019 63.138 63.100 0.031 0.000 1.163 104 P CB 0.266 32.080 31.700 0.188 0.000 1.934 105 V N 2.697 122.558 119.914 -0.087 0.000 2.387 105 V HA 0.120 4.240 4.120 0.000 0.000 0.260 105 V C 0.891 177.004 176.094 0.032 0.000 1.054 105 V CA 0.099 62.381 62.300 -0.030 0.000 0.967 105 V CB 0.215 31.985 31.823 -0.088 0.000 1.036 105 V HN 0.137 nan 8.190 nan 0.000 0.481 106 E N 3.057 123.366 120.200 0.182 0.000 4.111 106 E HA 0.901 5.251 4.350 0.000 0.000 0.312 106 E C 0.591 177.405 176.600 0.357 0.000 1.208 106 E CA 0.154 56.741 56.400 0.313 0.000 1.785 106 E CB 1.456 31.346 29.700 0.317 0.000 1.660 106 E HN 2.212 nan 8.360 nan 0.000 0.734 107 G N -0.571 108.461 108.800 0.386 0.000 2.369 107 G HA2 0.368 4.328 3.960 0.000 0.000 0.293 107 G HA3 0.368 4.328 3.960 0.000 0.000 0.293 107 G C -1.188 173.936 174.900 0.372 0.000 1.301 107 G CA -0.268 45.055 45.100 0.373 0.000 0.913 107 G HN 1.139 nan 8.290 nan 0.000 0.540 108 H N -1.368 117.830 119.070 0.214 0.000 2.961 108 H HA 0.768 5.325 4.556 0.000 0.000 0.278 108 H C -0.644 174.751 175.328 0.112 0.000 1.338 108 H CA -0.040 56.090 56.048 0.136 0.000 1.373 108 H CB 0.871 30.675 29.762 0.070 0.000 1.915 108 H HN 2.278 nan 8.280 nan 0.000 0.500 109 A N 1.036 123.979 122.820 0.205 0.000 2.791 109 A HA 0.539 4.859 4.320 0.000 0.000 0.309 109 A C 0.042 177.715 177.584 0.147 0.000 1.200 109 A CA -0.021 52.094 52.037 0.130 0.000 0.635 109 A CB 0.671 19.696 19.000 0.043 0.000 1.393 109 A HN 0.544 nan 8.150 nan 0.000 0.557 110 S N -0.622 115.131 115.700 0.087 0.000 2.528 110 S HA 0.187 4.658 4.470 0.000 0.000 0.219 110 S C 0.402 175.005 174.600 0.005 0.000 0.985 110 S CA 0.981 59.221 58.200 0.067 0.000 0.914 110 S CB -0.027 63.212 63.200 0.065 0.000 0.776 110 S HN 0.581 nan 8.310 nan 0.000 0.526 111 Q N 0.148 119.930 119.800 -0.031 0.000 2.280 111 Q HA 0.598 4.938 4.340 0.000 0.000 0.259 111 Q C -0.863 175.098 176.000 -0.066 0.000 0.964 111 Q CA -0.343 55.371 55.803 -0.148 0.000 0.844 111 Q CB 1.129 29.718 28.738 -0.248 0.000 1.334 111 Q HN 0.241 nan 8.270 nan 0.000 0.423 112 M N 2.087 121.653 119.600 -0.056 0.000 2.359 112 M HA 0.499 4.979 4.480 0.000 0.000 0.322 112 M C -0.962 175.355 176.300 0.029 0.000 1.166 112 M CA 0.194 55.511 55.300 0.028 0.000 1.067 112 M CB 0.683 33.350 32.600 0.112 0.000 1.523 112 M HN 0.930 nan 8.290 nan 0.000 0.467 113 H N 0.311 119.390 119.070 0.015 0.000 3.186 113 H HA 0.363 4.919 4.556 0.000 0.000 0.219 113 H C -1.565 173.821 175.328 0.096 0.000 1.393 113 H CA -0.412 55.658 56.048 0.038 0.000 1.183 113 H CB 0.043 29.822 29.762 0.027 0.000 2.346 113 H HN 0.816 nan 8.280 nan 0.000 0.535 114 Y N 2.096 122.545 120.300 0.249 0.000 2.784 114 Y HA 0.014 4.564 4.550 0.000 0.000 0.355 114 Y C 0.016 176.058 175.900 0.236 0.000 1.198 114 Y CA 0.452 58.697 58.100 0.243 0.000 1.588 114 Y CB 0.105 38.707 38.460 0.236 0.000 1.220 114 Y HN 0.422 nan 8.280 nan 0.000 0.517 115 E N 6.312 126.665 120.200 0.254 0.000 2.055 115 E HA 0.097 4.447 4.350 0.000 0.000 0.274 115 E C 0.288 176.987 176.600 0.165 0.000 0.949 115 E CA -0.312 56.211 56.400 0.205 0.000 0.775 115 E CB 0.922 30.729 29.700 0.179 0.000 1.097 115 E HN 0.693 nan 8.360 nan 0.000 0.404 116 L N 2.672 123.974 121.223 0.132 0.000 2.362 116 L HA -0.142 4.198 4.340 0.000 0.000 0.219 116 L C 2.015 178.939 176.870 0.088 0.000 1.134 116 L CA 1.156 56.060 54.840 0.107 0.000 0.807 116 L CB -0.627 41.487 42.059 0.092 0.000 0.927 116 L HN 0.611 nan 8.230 nan 0.000 0.447 117 A N 0.399 123.269 122.820 0.084 0.000 1.836 117 A HA -0.225 4.095 4.320 0.000 0.000 0.215 117 A C 2.545 180.169 177.584 0.067 0.000 1.214 117 A CA 2.859 54.934 52.037 0.063 0.000 0.636 117 A CB -0.996 18.032 19.000 0.046 0.000 0.847 117 A HN 0.302 nan 8.150 nan 0.000 0.451 118 K N -1.998 118.455 120.400 0.088 0.000 2.004 118 K HA 0.131 4.451 4.320 0.000 0.000 0.217 118 K C 0.697 177.360 176.600 0.104 0.000 1.026 118 K CA 1.595 57.947 56.287 0.109 0.000 0.979 118 K CB -0.432 32.181 32.500 0.189 0.000 0.818 118 K HN 0.498 nan 8.250 nan 0.000 0.447 119 D N -1.685 118.801 120.400 0.144 0.000 4.407 119 D HA 0.201 4.841 4.640 0.000 0.000 0.224 119 D C -1.709 174.640 176.300 0.083 0.000 1.474 119 D CA -0.323 53.736 54.000 0.098 0.000 0.954 119 D CB -0.785 40.030 40.800 0.025 0.000 1.323 119 D HN 0.218 nan 8.370 nan 0.000 0.911 120 F N 0.248 120.201 119.950 0.005 0.000 2.378 120 F HA 0.613 5.140 4.527 0.000 0.000 0.325 120 F C 0.374 176.195 175.800 0.036 0.000 1.097 120 F CA -0.080 57.910 58.000 -0.017 0.000 1.079 120 F CB 1.414 40.382 39.000 -0.053 0.000 1.240 120 F HN -0.188 nan 8.300 nan 0.000 0.519 121 V N 3.551 123.526 119.914 0.103 0.000 2.668 121 V HA 0.363 4.483 4.120 0.000 0.000 0.304 121 V C -1.229 174.926 176.094 0.102 0.000 1.071 121 V CA -0.807 61.556 62.300 0.104 0.000 0.894 121 V CB 1.846 33.656 31.823 -0.022 0.000 1.008 121 V HN 0.432 nan 8.190 nan 0.000 0.425 122 V N 6.499 126.495 119.914 0.136 0.000 2.376 122 V HA 0.484 4.604 4.120 0.000 0.000 0.287 122 V C -0.277 175.859 176.094 0.069 0.000 1.015 122 V CA -0.376 61.980 62.300 0.094 0.000 0.834 122 V CB 1.587 33.422 31.823 0.021 0.000 1.001 122 V HN 0.646 nan 8.190 nan 0.000 0.428 123 L N 5.128 126.363 121.223 0.019 0.000 2.307 123 L HA 0.834 5.174 4.340 0.000 0.000 0.282 123 L C -0.042 176.840 176.870 0.020 0.000 1.051 123 L CA 0.002 54.844 54.840 0.002 0.000 0.804 123 L CB 1.793 43.828 42.059 -0.040 0.000 1.197 123 L HN 0.652 nan 8.230 nan 0.000 0.431 124 T N 0.491 115.057 114.554 0.020 0.000 3.225 124 T HA 0.302 4.652 4.350 0.000 0.000 0.356 124 T C 0.352 175.068 174.700 0.027 0.000 1.460 124 T CA -0.353 61.762 62.100 0.026 0.000 1.126 124 T CB 1.764 70.648 68.868 0.026 0.000 1.321 124 T HN 0.695 nan 8.240 nan 0.000 0.478 125 G N 1.333 110.157 108.800 0.040 0.000 2.760 125 G HA2 0.104 4.064 3.960 0.000 0.000 0.214 125 G HA3 0.104 4.064 3.960 0.000 0.000 0.214 125 G C 0.442 175.368 174.900 0.044 0.000 1.212 125 G CA -0.281 44.844 45.100 0.042 0.000 0.858 125 G HN 0.602 nan 8.290 nan 0.000 0.611 126 N N 2.481 121.215 118.700 0.057 0.000 2.598 126 N HA 0.377 5.117 4.740 0.000 0.000 0.300 126 N C -0.120 175.409 175.510 0.031 0.000 1.224 126 N CA 0.086 53.173 53.050 0.061 0.000 1.125 126 N CB 0.294 38.837 38.487 0.093 0.000 1.468 126 N HN 0.391 nan 8.380 nan 0.000 0.504 127 A N 1.990 124.810 122.820 -0.001 0.000 2.290 127 A HA 0.447 4.767 4.320 0.000 0.000 0.310 127 A C -0.869 176.669 177.584 -0.075 0.000 1.202 127 A CA -0.628 51.379 52.037 -0.050 0.000 0.837 127 A CB 0.434 19.421 19.000 -0.022 0.000 1.139 127 A HN 0.560 nan 8.150 nan 0.000 0.509 128 Y N 2.014 122.099 120.300 -0.357 0.000 2.361 128 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 128 Y C -0.419 175.358 175.900 -0.206 0.000 0.965 128 Y CA -0.716 57.201 58.100 -0.305 0.000 1.091 128 Y CB 1.306 39.486 38.460 -0.466 0.000 1.182 128 Y HN 0.916 nan 8.280 nan 0.000 0.450 129 L N 4.341 125.339 121.223 -0.375 0.000 2.286 129 L HA 0.865 5.205 4.340 0.000 0.000 0.265 129 L C -0.921 175.718 176.870 -0.386 0.000 1.012 129 L CA -0.752 53.961 54.840 -0.213 0.000 0.818 129 L CB 1.812 43.762 42.059 -0.181 0.000 1.337 129 L HN 0.852 nan 8.230 nan 0.000 0.438 130 Q N -0.858 118.897 119.800 -0.075 0.000 3.177 130 Q HA 0.812 5.153 4.340 0.000 0.000 0.339 130 Q C -1.572 174.426 176.000 -0.004 0.000 0.912 130 Q CA -0.458 55.338 55.803 -0.012 0.000 0.818 130 Q CB 2.347 31.229 28.738 0.239 0.000 1.448 130 Q HN 0.959 nan 8.270 nan 0.000 0.489 131 Q N -2.085 117.734 119.800 0.031 0.000 3.107 131 Q HA 0.287 4.627 4.340 0.000 0.000 0.319 131 Q C -1.521 174.500 176.000 0.035 0.000 0.868 131 Q CA 0.451 56.267 55.803 0.022 0.000 0.825 131 Q CB 0.419 29.156 28.738 -0.000 0.000 1.553 131 Q HN 0.550 nan 8.270 nan 0.000 0.489 132 V N 0.468 120.399 119.914 0.028 0.000 3.592 132 V HA 0.110 4.230 4.120 0.000 0.000 0.272 132 V C 0.389 176.494 176.094 0.019 0.000 1.228 132 V CA 2.726 65.043 62.300 0.028 0.000 1.173 132 V CB -1.157 30.681 31.823 0.025 0.000 0.873 132 V HN 0.637 nan 8.190 nan 0.000 0.476 133 D N -3.546 116.861 120.400 0.011 0.000 2.573 133 D HA 0.094 4.735 4.640 0.000 0.000 0.118 133 D C 0.389 176.684 176.300 -0.009 0.000 1.480 133 D CA 0.493 54.495 54.000 0.003 0.000 1.470 133 D CB 0.097 40.897 40.800 -0.001 0.000 2.083 133 D HN 0.057 nan 8.370 nan 0.000 0.220 134 S N 1.689 117.376 115.700 -0.021 0.000 2.411 134 S HA 0.280 4.750 4.470 0.000 0.000 0.304 134 S C -0.097 174.458 174.600 -0.075 0.000 1.098 134 S CA -0.780 57.394 58.200 -0.044 0.000 1.068 134 S CB -0.289 62.883 63.200 -0.045 0.000 1.032 134 S HN 0.393 nan 8.310 nan 0.000 0.511 135 N N 3.066 121.708 118.700 -0.096 0.000 2.513 135 N HA 0.408 5.148 4.740 0.000 0.000 0.274 135 N C -0.838 174.524 175.510 -0.246 0.000 1.189 135 N CA -0.202 52.728 53.050 -0.200 0.000 0.975 135 N CB 0.580 38.959 38.487 -0.181 0.000 1.157 135 N HN 0.294 nan 8.380 nan 0.000 0.465 136 I N -1.039 119.296 120.570 -0.391 0.000 2.894 136 I HA 0.543 4.713 4.170 0.000 0.000 0.302 136 I C -0.137 175.736 176.117 -0.407 0.000 1.188 136 I CA -0.604 60.512 61.300 -0.306 0.000 1.014 136 I CB 1.909 39.786 38.000 -0.205 0.000 1.242 136 I HN 0.807 nan 8.210 nan 0.000 0.430 137 K N 2.183 122.449 120.400 -0.223 0.000 2.581 137 K HA 0.907 5.227 4.320 0.000 0.000 0.249 137 K C -0.620 175.944 176.600 -0.059 0.000 0.966 137 K CA -0.157 56.053 56.287 -0.129 0.000 0.811 137 K CB 1.448 33.932 32.500 -0.026 0.000 1.223 137 K HN 1.165 nan 8.250 nan 0.000 0.438 138 G N -0.280 108.499 108.800 -0.035 0.000 3.000 138 G HA2 0.500 4.460 3.960 0.000 0.000 0.170 138 G HA3 0.500 4.460 3.960 0.000 0.000 0.170 138 G C -0.744 174.170 174.900 0.023 0.000 1.160 138 G CA 0.336 45.432 45.100 -0.006 0.000 0.945 138 G HN 0.422 nan 8.290 nan 0.000 0.593 139 D N 0.043 120.471 120.400 0.048 0.000 2.469 139 D HA 0.392 5.032 4.640 0.000 0.000 0.240 139 D C 0.880 177.222 176.300 0.070 0.000 1.087 139 D CA 1.280 55.317 54.000 0.061 0.000 0.876 139 D CB 0.939 41.782 40.800 0.072 0.000 1.160 139 D HN 0.620 nan 8.370 nan 0.000 0.497 140 K N 0.829 121.292 120.400 0.105 0.000 2.690 140 K HA 0.548 4.869 4.320 0.000 0.000 0.264 140 K C -1.066 175.622 176.600 0.147 0.000 1.040 140 K CA -0.441 55.913 56.287 0.111 0.000 0.946 140 K CB -0.060 32.499 32.500 0.097 0.000 1.268 140 K HN 0.009 nan 8.250 nan 0.000 0.473 141 I N 2.438 123.048 120.570 0.066 0.000 2.359 141 I HA 0.508 4.678 4.170 0.000 0.000 0.294 141 I C 0.659 176.794 176.117 0.030 0.000 0.987 141 I CA -0.974 60.347 61.300 0.034 0.000 1.225 141 I CB 2.351 40.329 38.000 -0.037 0.000 1.366 141 I HN 0.715 nan 8.210 nan 0.000 0.466 142 T N 2.816 117.386 114.554 0.027 0.000 2.977 142 T HA 0.339 4.689 4.350 0.000 0.000 0.346 142 T C -0.800 173.813 174.700 -0.144 0.000 1.140 142 T CA -0.616 61.451 62.100 -0.056 0.000 1.040 142 T CB 0.144 68.995 68.868 -0.028 0.000 1.046 142 T HN 0.418 nan 8.240 nan 0.000 0.494 143 Y N 4.545 124.682 120.300 -0.273 0.000 2.301 143 Y HA 0.660 5.210 4.550 0.000 0.000 0.325 143 Y C -0.989 174.708 175.900 -0.337 0.000 1.203 143 Y CA -1.683 56.257 58.100 -0.267 0.000 1.255 143 Y CB 0.932 39.247 38.460 -0.242 0.000 1.232 143 Y HN 0.582 nan 8.280 nan 0.000 0.501 144 L N 8.056 128.624 121.223 -1.092 0.000 2.406 144 L HA 0.389 4.730 4.340 0.000 0.000 0.270 144 L C 0.553 176.777 176.870 -1.076 0.000 0.982 144 L CA -0.289 54.016 54.840 -0.891 0.000 0.843 144 L CB 0.635 42.352 42.059 -0.570 0.000 1.225 144 L HN 0.913 nan 8.230 nan 0.000 0.412 145 V N 5.611 125.038 119.914 -0.812 0.000 2.343 145 V HA -0.239 3.882 4.120 0.000 0.000 0.247 145 V C 2.352 178.319 176.094 -0.212 0.000 1.051 145 V CA 2.956 65.025 62.300 -0.385 0.000 1.036 145 V CB -0.831 31.013 31.823 0.036 0.000 0.654 145 V HN 0.756 nan 8.190 nan 0.000 0.451 146 K N 0.167 120.461 120.400 -0.176 0.000 1.984 146 K HA 0.018 4.339 4.320 0.000 0.000 0.209 146 K C 2.207 178.734 176.600 -0.122 0.000 1.046 146 K CA 2.104 58.328 56.287 -0.105 0.000 0.934 146 K CB -1.379 31.080 32.500 -0.068 0.000 0.717 146 K HN 0.979 nan 8.250 nan 0.000 0.438 147 E N -0.598 119.502 120.200 -0.166 0.000 2.516 147 E HA 0.215 4.565 4.350 0.000 0.000 0.199 147 E C 1.481 177.986 176.600 -0.158 0.000 1.069 147 E CA 1.680 57.993 56.400 -0.145 0.000 0.876 147 E CB -1.343 28.267 29.700 -0.149 0.000 0.843 147 E HN 1.474 nan 8.360 nan 0.000 0.530 148 Q N -2.450 117.228 119.800 -0.203 0.000 2.435 148 Q HA -0.049 4.291 4.340 0.000 0.000 0.286 148 Q C 0.616 176.525 176.000 -0.153 0.000 1.229 148 Q CA 2.550 58.255 55.803 -0.165 0.000 0.884 148 Q CB -2.979 25.715 28.738 -0.073 0.000 1.245 148 Q HN 1.865 nan 8.270 nan 0.000 0.488 149 K N -1.203 119.059 120.400 -0.230 0.000 2.371 149 K HA 0.947 5.267 4.320 0.000 0.000 0.251 149 K C -0.097 176.392 176.600 -0.185 0.000 0.934 149 K CA 0.049 56.235 56.287 -0.168 0.000 0.798 149 K CB 1.876 34.287 32.500 -0.149 0.000 1.204 149 K HN 1.022 nan 8.250 nan 0.000 0.427 150 M N 0.245 119.784 119.600 -0.103 0.000 2.849 150 M HA 1.016 5.496 4.480 0.000 0.000 0.299 150 M C 0.443 176.694 176.300 -0.082 0.000 1.223 150 M CA -0.179 55.078 55.300 -0.073 0.000 0.856 150 M CB 1.270 33.854 32.600 -0.027 0.000 1.680 150 M HN 1.584 nan 8.290 nan 0.000 0.506 151 Q N -0.900 118.862 119.800 -0.064 0.000 2.738 151 Q HA 0.871 5.211 4.340 0.000 0.000 0.301 151 Q C -1.514 174.440 176.000 -0.078 0.000 0.901 151 Q CA -0.614 55.140 55.803 -0.082 0.000 0.756 151 Q CB 1.272 30.017 28.738 0.012 0.000 1.463 151 Q HN 2.335 nan 8.270 nan 0.000 0.432 152 A N 0.063 122.750 122.820 -0.222 0.000 2.577 152 A HA 0.928 5.248 4.320 0.000 0.000 0.297 152 A C -1.728 175.622 177.584 -0.390 0.000 1.060 152 A CA -0.449 51.499 52.037 -0.149 0.000 0.697 152 A CB 0.964 19.884 19.000 -0.134 0.000 1.281 152 A HN 1.199 nan 8.150 nan 0.000 0.402 153 F N 0.393 120.329 119.950 -0.024 0.000 2.620 153 F HA 0.873 5.400 4.527 0.000 0.000 0.320 153 F C 0.725 176.518 175.800 -0.012 0.000 1.069 153 F CA 0.331 58.322 58.000 -0.014 0.000 0.953 153 F CB 2.584 41.580 39.000 -0.007 0.000 1.322 153 F HN 0.968 nan 8.300 nan 0.000 0.479 154 S N -0.221 115.586 115.700 0.179 0.000 2.536 154 S HA 0.608 5.078 4.470 0.000 0.000 0.271 154 S C -0.777 173.876 174.600 0.088 0.000 1.134 154 S CA -0.409 57.849 58.200 0.096 0.000 0.897 154 S CB 0.468 63.694 63.200 0.044 0.000 1.094 154 S HN 0.850 nan 8.310 nan 0.000 0.473 155 D N 0.526 120.965 120.400 0.064 0.000 2.360 155 D HA 0.624 5.264 4.640 0.000 0.000 0.242 155 D C 0.483 176.806 176.300 0.039 0.000 1.184 155 D CA 0.284 54.313 54.000 0.049 0.000 0.930 155 D CB 0.034 40.857 40.800 0.038 0.000 1.161 155 D HN 1.183 nan 8.370 nan 0.000 0.447 156 K N -0.380 120.040 120.400 0.033 0.000 2.363 156 K HA 0.550 4.870 4.320 0.000 0.000 0.289 156 K C 1.387 178.000 176.600 0.022 0.000 1.063 156 K CA 0.371 56.673 56.287 0.026 0.000 0.967 156 K CB -0.242 nan 32.500 nan 0.000 0.987 156 K HN 2.166 nan 8.250 nan 0.000 0.473 157 G N -0.944 107.867 108.800 0.019 0.000 2.231 157 G HA2 0.205 4.165 3.960 0.000 0.000 0.206 157 G HA3 0.205 4.165 3.960 0.000 0.000 0.206 157 G C 0.397 175.308 174.900 0.018 0.000 0.996 157 G CA 0.723 45.833 45.100 0.017 0.000 0.645 157 G HN 1.522 nan 8.290 nan 0.000 0.498 158 K N -0.419 119.994 120.400 0.021 0.000 2.328 158 K HA 1.058 5.378 4.320 0.000 0.000 0.246 158 K C 0.029 176.640 176.600 0.018 0.000 0.955 158 K CA 1.020 57.320 56.287 0.022 0.000 0.817 158 K CB 1.254 33.771 32.500 0.028 0.000 1.208 158 K HN 1.507 nan 8.250 nan 0.000 0.432 159 R N -0.247 120.260 120.500 0.013 0.000 3.287 159 R HA 0.940 5.280 4.340 0.000 0.000 0.221 159 R C -0.139 176.158 176.300 -0.004 0.000 1.684 159 R CA 0.505 56.607 56.100 0.003 0.000 0.976 159 R CB 0.113 30.412 30.300 -0.001 0.000 2.102 159 R HN 0.896 nan 8.270 nan 0.000 0.541 160 V N -1.418 118.486 119.914 -0.018 0.000 3.119 160 V HA 0.860 4.980 4.120 0.000 0.000 0.311 160 V C -0.518 175.557 176.094 -0.033 0.000 1.259 160 V CA -0.503 61.777 62.300 -0.033 0.000 1.067 160 V CB 2.538 34.327 31.823 -0.057 0.000 1.123 160 V HN 0.948 nan 8.190 nan 0.000 0.463 161 T N 0.705 115.229 114.554 -0.050 0.000 3.041 161 T HA 0.674 5.024 4.350 0.000 0.000 0.321 161 T C -1.007 173.648 174.700 -0.076 0.000 1.184 161 T CA -0.374 61.697 62.100 -0.048 0.000 1.050 161 T CB 1.875 70.725 68.868 -0.030 0.000 1.159 161 T HN 0.852 nan 8.240 nan 0.000 0.469 162 T N 1.143 115.660 114.554 -0.061 0.000 2.853 162 T HA 0.891 5.241 4.350 0.000 0.000 0.311 162 T C -0.312 174.362 174.700 -0.043 0.000 1.307 162 T CA -0.404 61.655 62.100 -0.069 0.000 1.019 162 T CB 1.424 70.251 68.868 -0.068 0.000 1.264 162 T HN 0.795 nan 8.240 nan 0.000 0.497 163 V N -0.559 119.331 119.914 -0.040 0.000 3.703 163 V HA 1.055 5.175 4.120 0.000 0.000 0.306 163 V C -1.097 174.986 176.094 -0.019 0.000 1.407 163 V CA -0.661 61.627 62.300 -0.020 0.000 0.974 163 V CB 0.617 32.437 31.823 -0.005 0.000 1.188 163 V HN 1.373 nan 8.190 nan 0.000 0.477 164 L N -1.771 119.447 121.223 -0.009 0.000 2.622 164 L HA 1.012 5.352 4.340 0.000 0.000 0.258 164 L C -0.275 176.596 176.870 0.001 0.000 0.996 164 L CA -0.471 54.365 54.840 -0.007 0.000 0.858 164 L CB 0.805 42.859 42.059 -0.009 0.000 1.449 164 L HN 2.401 nan 8.230 nan 0.000 0.411 165 V N 1.765 121.681 119.914 0.002 0.000 2.432 165 V HA 0.790 4.911 4.120 0.000 0.000 0.275 165 V C -0.488 175.609 176.094 0.006 0.000 1.043 165 V CA -1.239 61.065 62.300 0.008 0.000 0.925 165 V CB 0.482 32.310 31.823 0.010 0.000 0.985 165 V HN 1.070 nan 8.190 nan 0.000 0.466 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.104 63.100 0.007 0.000 0.800 166 P CB 0.000 31.705 31.700 0.008 0.000 0.726