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 2xtg_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE CGGALD 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.317 176.300 0.028 0.000 0.893 2 R CA 0.000 56.114 56.100 0.023 0.000 0.921 2 R CB 0.000 30.309 30.300 0.016 0.000 0.687 3 V N 4.092 124.024 119.914 0.030 0.000 2.666 3 V HA -0.392 3.728 4.120 -0.000 0.000 0.147 3 V C 1.526 177.660 176.094 0.068 0.000 0.450 3 V CA 2.399 64.721 62.300 0.037 0.000 1.232 3 V CB -1.353 30.482 31.823 0.021 0.000 1.437 3 V HN 0.802 nan 8.190 nan 0.000 1.056 4 K N -0.818 119.633 120.400 0.085 0.000 2.404 4 K HA 0.287 4.607 4.320 -0.000 0.000 0.194 4 K C 0.632 177.379 176.600 0.245 0.000 1.023 4 K CA 0.041 56.425 56.287 0.161 0.000 1.094 4 K CB 0.219 32.795 32.500 0.128 0.000 0.841 4 K HN 0.536 nan 8.250 nan 0.000 0.523 5 M N 2.261 121.930 119.600 0.116 0.000 2.252 5 M HA 0.063 4.543 4.480 -0.000 0.000 0.333 5 M C -0.342 176.039 176.300 0.136 0.000 1.111 5 M CA 0.466 55.770 55.300 0.006 0.000 1.140 5 M CB 0.143 32.740 32.600 -0.005 0.000 1.538 5 M HN 0.376 nan 8.290 nan 0.000 0.448 6 H N -1.796 117.338 119.070 0.106 0.000 2.987 6 H HA 0.384 4.940 4.556 -0.000 0.000 0.316 6 H C 0.355 175.726 175.328 0.072 0.000 1.380 6 H CA -1.120 55.007 56.048 0.131 0.000 1.160 6 H CB -0.048 29.883 29.762 0.281 0.000 1.865 6 H HN 0.317 nan 8.280 nan 0.000 0.521 7 V N -1.001 119.042 119.914 0.216 0.000 2.408 7 V HA -0.448 3.672 4.120 -0.000 0.000 0.232 7 V C 0.719 176.846 176.094 0.054 0.000 1.032 7 V CA 2.474 64.848 62.300 0.123 0.000 1.099 7 V CB -1.418 30.485 31.823 0.133 0.000 0.912 7 V HN 0.812 nan 8.190 nan 0.000 0.483 8 K N 0.645 121.081 120.400 0.059 0.000 2.450 8 K HA 0.696 5.016 4.320 -0.000 0.000 0.248 8 K C 0.009 176.573 176.600 -0.059 0.000 1.056 8 K CA -0.607 55.683 56.287 0.005 0.000 0.974 8 K CB 0.738 33.252 32.500 0.022 0.000 1.334 8 K HN 0.728 nan 8.250 nan 0.000 0.516 9 K N -1.911 118.461 120.400 -0.048 0.000 2.007 9 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 9 K C -0.288 176.290 176.600 -0.036 0.000 0.799 9 K CA -1.045 55.202 56.287 -0.067 0.000 0.656 9 K CB 0.119 32.578 32.500 -0.069 0.000 1.646 9 K HN 0.482 nan 8.250 nan 0.000 0.479 10 G N 1.603 110.384 108.800 -0.033 0.000 2.865 10 G HA2 0.381 4.341 3.960 -0.000 0.000 0.292 10 G HA3 0.381 4.341 3.960 -0.000 0.000 0.292 10 G C -0.991 173.899 174.900 -0.017 0.000 0.800 10 G CA 0.272 45.358 45.100 -0.022 0.000 1.838 10 G HN 0.619 nan 8.290 nan 0.000 0.535 11 D N -0.754 119.638 120.400 -0.014 0.000 3.057 11 D HA 0.396 5.036 4.640 -0.000 0.000 0.328 11 D C -0.399 175.897 176.300 -0.006 0.000 1.317 11 D CA -0.593 53.401 54.000 -0.009 0.000 0.973 11 D CB 0.326 41.121 40.800 -0.008 0.000 1.424 11 D HN -0.040 nan 8.370 nan 0.000 0.569 12 T N -0.169 114.383 114.554 -0.003 0.000 2.856 12 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 12 T C -0.642 174.059 174.700 0.003 0.000 0.980 12 T CA -0.346 61.754 62.100 0.000 0.000 1.091 12 T CB 1.010 69.879 68.868 0.002 0.000 0.936 12 T HN 0.414 nan 8.240 nan 0.000 0.503 13 V N 3.097 123.014 119.914 0.005 0.000 3.230 13 V HA 0.760 4.880 4.120 -0.000 0.000 0.302 13 V C -1.917 174.185 176.094 0.012 0.000 1.421 13 V CA -0.972 61.333 62.300 0.008 0.000 1.065 13 V CB 2.424 34.252 31.823 0.008 0.000 1.097 13 V HN 0.731 nan 8.190 nan 0.000 0.460 14 L N 2.028 123.260 121.223 0.015 0.000 2.362 14 L HA 0.825 5.165 4.340 -0.000 0.000 0.271 14 L C -1.052 175.833 176.870 0.024 0.000 1.002 14 L CA -0.150 54.703 54.840 0.020 0.000 0.818 14 L CB 2.009 44.079 42.059 0.019 0.000 1.298 14 L HN 0.424 nan 8.230 nan 0.000 0.420 15 V N 5.040 124.974 119.914 0.034 0.000 2.383 15 V HA 0.591 4.711 4.120 -0.000 0.000 0.275 15 V C 0.862 176.981 176.094 0.042 0.000 1.036 15 V CA 0.252 62.577 62.300 0.041 0.000 0.889 15 V CB 1.034 32.895 31.823 0.065 0.000 0.985 15 V HN 0.976 nan 8.190 nan 0.000 0.459 16 A N 3.467 126.306 122.820 0.031 0.000 2.500 16 A HA 0.323 4.643 4.320 -0.000 0.000 0.267 16 A C 1.526 179.126 177.584 0.026 0.000 1.290 16 A CA 0.453 52.505 52.037 0.025 0.000 0.928 16 A CB -0.046 18.963 19.000 0.015 0.000 1.066 16 A HN 0.853 nan 8.150 nan 0.000 0.516 17 S N -0.376 115.348 115.700 0.042 0.000 2.071 17 S HA 0.467 4.937 4.470 -0.000 0.000 0.187 17 S C 1.309 175.940 174.600 0.051 0.000 1.376 17 S CA 0.718 58.945 58.200 0.046 0.000 1.398 17 S CB -0.557 62.679 63.200 0.061 0.000 0.641 17 S HN 0.644 nan 8.310 nan 0.000 0.392 18 G N -0.022 108.823 108.800 0.075 0.000 2.542 18 G HA2 0.262 4.222 3.960 -0.000 0.000 0.208 18 G HA3 0.262 4.222 3.960 -0.000 0.000 0.208 18 G C 0.950 175.890 174.900 0.067 0.000 1.976 18 G CA -0.111 45.025 45.100 0.060 0.000 0.722 18 G HN 0.558 nan 8.290 nan 0.000 0.798 19 K N -0.539 119.920 120.400 0.099 0.000 2.163 19 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 19 K C 0.369 176.917 176.600 -0.087 0.000 1.048 19 K CA 1.536 57.850 56.287 0.045 0.000 0.928 19 K CB -0.243 32.378 32.500 0.201 0.000 0.716 19 K HN 0.379 nan 8.250 nan 0.000 0.459 20 Y N 0.604 120.904 120.300 0.001 0.000 2.602 20 Y HA 0.178 4.728 4.550 -0.000 0.000 0.373 20 Y C -0.058 175.843 175.900 0.000 0.000 0.960 20 Y CA -1.034 57.066 58.100 0.000 0.000 1.281 20 Y CB 0.459 38.919 38.460 0.000 0.000 1.308 20 Y HN -0.290 nan 8.280 nan 0.000 0.595 21 K N 2.044 122.484 120.400 0.067 0.000 2.163 21 K HA 0.219 4.539 4.320 -0.000 0.000 0.267 21 K C 0.376 176.997 176.600 0.036 0.000 1.098 21 K CA 0.561 56.874 56.287 0.043 0.000 1.062 21 K CB -0.793 31.714 32.500 0.013 0.000 1.033 21 K HN 0.811 nan 8.250 nan 0.000 0.396 22 G N 4.280 113.111 108.800 0.051 0.000 3.115 22 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.291 22 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.291 22 G C 0.136 175.064 174.900 0.047 0.000 1.012 22 G CA -0.466 44.658 45.100 0.040 0.000 0.929 22 G HN 0.615 nan 8.290 nan 0.000 0.413 23 R N 0.340 120.876 120.500 0.061 0.000 2.551 23 R HA 0.228 4.568 4.340 -0.000 0.000 0.316 23 R C 1.035 177.365 176.300 0.050 0.000 0.934 23 R CA 0.447 56.586 56.100 0.066 0.000 1.117 23 R CB 0.241 30.617 30.300 0.127 0.000 1.626 23 R HN 1.376 nan 8.270 nan 0.000 0.513 24 V N 1.175 121.112 119.914 0.038 0.000 3.914 24 V HA -0.203 3.917 4.120 -0.000 0.000 0.523 24 V C 0.629 176.735 176.094 0.021 0.000 0.683 24 V CA 1.316 63.632 62.300 0.025 0.000 2.047 24 V CB -0.994 30.840 31.823 0.019 0.000 2.437 24 V HN 0.492 nan 8.190 nan 0.000 0.515 25 G N 3.814 112.623 108.800 0.014 0.000 2.949 25 G HA2 0.667 4.627 3.960 -0.000 0.000 0.285 25 G HA3 0.667 4.627 3.960 -0.000 0.000 0.285 25 G C -0.697 174.205 174.900 0.002 0.000 1.395 25 G CA -0.779 44.326 45.100 0.008 0.000 0.901 25 G HN 0.735 nan 8.290 nan 0.000 0.519 26 K N -1.026 119.373 120.400 -0.001 0.000 2.731 26 K HA 0.501 4.821 4.320 -0.000 0.000 0.284 26 K C 0.588 177.183 176.600 -0.009 0.000 1.027 26 K CA -0.553 55.732 56.287 -0.004 0.000 1.040 26 K CB 0.439 32.936 32.500 -0.004 0.000 1.334 26 K HN 0.206 nan 8.250 nan 0.000 0.498 27 V N 2.079 121.987 119.914 -0.010 0.000 2.992 27 V HA -0.177 3.943 4.120 -0.000 0.000 0.294 27 V C 0.912 176.996 176.094 -0.017 0.000 1.254 27 V CA 1.098 63.390 62.300 -0.013 0.000 1.359 27 V CB 0.156 31.971 31.823 -0.013 0.000 0.914 27 V HN 0.723 nan 8.190 nan 0.000 0.519 28 K N 1.470 121.858 120.400 -0.019 0.000 2.353 28 K HA 0.194 4.514 4.320 -0.000 0.000 0.195 28 K C 0.326 176.909 176.600 -0.027 0.000 1.031 28 K CA 0.036 56.308 56.287 -0.026 0.000 1.079 28 K CB 0.192 32.677 32.500 -0.024 0.000 0.857 28 K HN 0.686 nan 8.250 nan 0.000 0.535 29 E N 0.926 121.113 120.200 -0.021 0.000 2.269 29 E HA -0.160 4.190 4.350 -0.000 0.000 0.223 29 E C -0.659 175.930 176.600 -0.019 0.000 1.244 29 E CA 0.313 56.701 56.400 -0.019 0.000 0.713 29 E CB -1.879 27.808 29.700 -0.021 0.000 1.178 29 E HN 0.056 nan 8.360 nan 0.000 0.370 30 V N 1.236 121.142 119.914 -0.014 0.000 2.872 30 V HA -0.230 3.890 4.120 -0.000 0.000 0.302 30 V C 1.899 177.998 176.094 0.007 0.000 1.166 30 V CA 0.552 62.853 62.300 0.002 0.000 1.298 30 V CB 0.232 32.069 31.823 0.024 0.000 0.894 30 V HN 0.315 nan 8.190 nan 0.000 0.509 31 L N 6.128 127.358 121.223 0.012 0.000 1.971 31 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 31 L C 0.175 177.075 176.870 0.050 0.000 1.083 31 L CA 1.987 56.839 54.840 0.020 0.000 0.753 31 L CB -2.452 39.611 42.059 0.007 0.000 0.893 31 L HN 0.659 nan 8.230 nan 0.000 0.436 32 P HA 0.110 nan 4.420 nan 0.000 0.280 32 P C 1.203 178.594 177.300 0.153 0.000 1.431 32 P CA 0.166 63.367 63.100 0.169 0.000 1.058 32 P CB 0.569 32.491 31.700 0.370 0.000 1.521 33 K N 1.700 122.154 120.400 0.091 0.000 2.063 33 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 33 K C 1.438 178.074 176.600 0.061 0.000 1.048 33 K CA 1.204 57.532 56.287 0.068 0.000 0.928 33 K CB 0.067 32.590 32.500 0.038 0.000 0.713 33 K HN 0.032 nan 8.250 nan 0.000 0.442 34 K N -0.121 120.304 120.400 0.042 0.000 2.417 34 K HA -0.056 4.264 4.320 -0.000 0.000 0.196 34 K C -0.591 176.031 176.600 0.036 0.000 1.023 34 K CA -0.194 56.106 56.287 0.021 0.000 1.122 34 K CB 0.062 32.555 32.500 -0.011 0.000 0.850 34 K HN 0.178 nan 8.250 nan 0.000 0.521 35 Y N 0.895 121.134 120.300 -0.103 0.000 2.980 35 Y HA -0.394 4.156 4.550 -0.000 0.000 0.199 35 Y C -0.364 175.382 175.900 -0.257 0.000 1.319 35 Y CA 0.362 58.346 58.100 -0.194 0.000 0.877 35 Y CB -1.213 37.113 38.460 -0.223 0.000 1.259 35 Y HN 0.303 nan 8.280 nan 0.000 0.437 36 A N 0.194 122.786 122.820 -0.379 0.000 2.593 36 A HA 0.919 5.239 4.320 -0.000 0.000 0.304 36 A C -0.266 177.192 177.584 -0.211 0.000 1.233 36 A CA -0.229 51.601 52.037 -0.346 0.000 0.661 36 A CB 0.747 19.614 19.000 -0.221 0.000 1.338 36 A HN 1.177 nan 8.150 nan 0.000 0.495 37 V N -3.990 115.838 119.914 -0.143 0.000 5.838 37 V HA 0.852 4.972 4.120 -0.000 0.000 0.296 37 V C 0.334 176.384 176.094 -0.072 0.000 1.592 37 V CA 0.451 62.700 62.300 -0.086 0.000 0.723 37 V CB 0.761 32.541 31.823 -0.071 0.000 1.408 37 V HN 1.575 nan 8.190 nan 0.000 0.418 38 I N -2.954 117.578 120.570 -0.062 0.000 4.779 38 I HA 0.285 4.455 4.170 -0.000 0.000 0.302 38 I C 1.163 177.240 176.117 -0.067 0.000 1.110 38 I CA 1.590 62.851 61.300 -0.064 0.000 1.434 38 I CB 0.591 38.561 38.000 -0.050 0.000 1.881 38 I HN 0.647 nan 8.210 nan 0.000 0.516 39 V N 1.964 121.848 119.914 -0.049 0.000 0.765 39 V HA -0.422 3.698 4.120 -0.000 0.000 0.094 39 V C 1.003 177.068 176.094 -0.048 0.000 0.788 39 V CA 2.465 64.741 62.300 -0.041 0.000 3.070 39 V CB -1.214 30.588 31.823 -0.035 0.000 0.242 39 V HN 0.611 nan 8.190 nan 0.000 0.121 40 E N 0.191 120.356 120.200 -0.058 0.000 2.801 40 E HA 0.279 4.629 4.350 -0.000 0.000 0.212 40 E C 0.902 177.427 176.600 -0.126 0.000 0.963 40 E CA 0.720 57.086 56.400 -0.057 0.000 1.247 40 E CB 0.672 30.369 29.700 -0.005 0.000 1.076 40 E HN 0.731 nan 8.360 nan 0.000 0.504 41 G N 1.567 110.236 108.800 -0.219 0.000 2.622 41 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.156 41 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.156 41 G C 0.575 174.776 174.900 -1.165 0.000 1.775 41 G CA -0.058 44.723 45.100 -0.532 0.000 0.928 41 G HN 0.054 nan 8.290 nan 0.000 0.384 42 V N 1.755 121.060 119.914 -1.015 0.000 2.584 42 V HA 0.068 4.188 4.120 -0.000 0.000 0.303 42 V C -0.294 175.564 176.094 -0.393 0.000 1.035 42 V CA 0.453 62.294 62.300 -0.765 0.000 1.172 42 V CB 0.074 31.718 31.823 -0.299 0.000 0.896 42 V HN 0.475 nan 8.190 nan 0.000 0.486 43 N N 4.705 123.275 118.700 -0.216 0.000 2.258 43 N HA 0.773 5.513 4.740 -0.000 0.000 0.299 43 N C -0.768 174.732 175.510 -0.016 0.000 1.047 43 N CA -0.570 52.436 53.050 -0.073 0.000 0.814 43 N CB 1.957 40.434 38.487 -0.016 0.000 1.413 43 N HN 0.553 nan 8.380 nan 0.000 0.478 44 I N -0.376 120.175 120.570 -0.033 0.000 3.322 44 I HA 0.553 4.723 4.170 -0.000 0.000 0.313 44 I C -0.764 175.314 176.117 -0.066 0.000 1.129 44 I CA -1.344 59.936 61.300 -0.033 0.000 0.963 44 I CB 1.859 39.840 38.000 -0.031 0.000 1.273 44 I HN -0.005 nan 8.210 nan 0.000 0.473 45 V N 2.123 121.974 119.914 -0.104 0.000 2.313 45 V HA 0.337 4.457 4.120 -0.000 0.000 0.278 45 V C 0.260 176.230 176.094 -0.205 0.000 1.017 45 V CA -0.669 61.511 62.300 -0.201 0.000 0.823 45 V CB 0.790 32.420 31.823 -0.322 0.000 1.010 45 V HN 0.628 nan 8.190 nan 0.000 0.443 46 K N 2.638 122.951 120.400 -0.146 0.000 3.015 46 K HA 0.363 4.683 4.320 -0.000 0.000 0.340 46 K C 0.549 177.103 176.600 -0.077 0.000 1.002 46 K CA -0.122 56.122 56.287 -0.071 0.000 1.190 46 K CB 0.300 32.783 32.500 -0.028 0.000 1.241 46 K HN 0.396 nan 8.250 nan 0.000 0.507 47 K N -0.627 119.813 120.400 0.066 0.000 2.538 47 K HA 0.303 4.623 4.320 -0.000 0.000 0.215 47 K C -1.197 175.551 176.600 0.247 0.000 1.345 47 K CA 0.317 56.791 56.287 0.312 0.000 0.985 47 K CB 1.212 33.886 32.500 0.289 0.000 1.116 47 K HN 0.628 nan 8.250 nan 0.000 0.582 48 A N 1.439 124.272 122.820 0.022 0.000 1.507 48 A HA -0.160 4.160 4.320 -0.000 0.000 0.289 48 A C 0.379 177.878 177.584 -0.142 0.000 1.113 48 A CA 0.342 52.248 52.037 -0.219 0.000 1.249 48 A CB -1.316 17.371 19.000 -0.521 0.000 0.887 48 A HN 0.020 nan 8.150 nan 0.000 0.186 49 V N 3.587 123.412 119.914 -0.148 0.000 3.287 49 V HA 0.155 4.275 4.120 -0.000 0.000 0.306 49 V C 1.477 177.531 176.094 -0.067 0.000 1.103 49 V CA 0.802 63.055 62.300 -0.077 0.000 1.159 49 V CB 0.629 32.407 31.823 -0.073 0.000 1.036 49 V HN 1.143 nan 8.190 nan 0.000 0.487 50 R N 1.863 122.362 120.500 -0.002 0.000 4.576 50 R HA 0.225 4.565 4.340 -0.000 0.000 0.185 50 R C -0.805 175.517 176.300 0.036 0.000 1.837 50 R CA -0.110 56.020 56.100 0.050 0.000 1.520 50 R CB -1.377 28.948 30.300 0.042 0.000 1.403 50 R HN 0.306 nan 8.270 nan 0.000 0.831 51 V N 1.079 121.005 119.914 0.020 0.000 2.372 51 V HA 0.100 4.220 4.120 -0.000 0.000 0.261 51 V C 1.181 177.320 176.094 0.076 0.000 1.055 51 V CA -0.296 62.018 62.300 0.023 0.000 0.930 51 V CB 0.736 32.549 31.823 -0.016 0.000 1.031 51 V HN 0.663 nan 8.190 nan 0.000 0.479 52 S N 5.883 121.619 115.700 0.060 0.000 2.393 52 S HA -0.191 4.279 4.470 -0.000 0.000 0.234 52 S C -0.043 174.602 174.600 0.076 0.000 1.064 52 S CA 2.488 60.726 58.200 0.064 0.000 1.088 52 S CB -1.083 62.140 63.200 0.039 0.000 0.939 52 S HN 0.789 nan 8.310 nan 0.000 0.448 53 P HA -0.225 nan 4.420 nan 0.000 0.225 53 P C 1.369 178.723 177.300 0.091 0.000 1.154 53 P CA 1.944 65.085 63.100 0.068 0.000 0.933 53 P CB 0.087 31.823 31.700 0.061 0.000 0.790 54 K N -4.589 115.910 120.400 0.165 0.000 2.567 54 K HA 0.078 4.398 4.320 -0.000 0.000 0.199 54 K C -0.047 176.644 176.600 0.153 0.000 1.412 54 K CA 0.019 56.409 56.287 0.172 0.000 1.020 54 K CB 0.553 33.212 32.500 0.266 0.000 1.487 54 K HN -0.130 nan 8.250 nan 0.000 0.531 55 Y N 3.036 123.346 120.300 0.017 0.000 2.821 55 Y HA 0.238 4.788 4.550 -0.000 0.000 0.331 55 Y C -1.924 173.987 175.900 0.019 0.000 1.251 55 Y CA -2.922 55.191 58.100 0.022 0.000 1.494 55 Y CB 0.645 39.123 38.460 0.032 0.000 1.493 55 Y HN 0.163 nan 8.280 nan 0.000 0.496 56 P HA -0.255 nan 4.420 nan 0.000 0.218 56 P C -0.001 177.347 177.300 0.080 0.000 1.152 56 P CA 1.487 64.633 63.100 0.076 0.000 0.857 56 P CB 0.885 32.608 31.700 0.039 0.000 0.787 57 Q N -3.923 115.934 119.800 0.095 0.000 2.805 57 Q HA 0.391 4.731 4.340 -0.000 0.000 0.257 57 Q C 0.125 176.177 176.000 0.087 0.000 0.977 57 Q CA 0.121 55.971 55.803 0.079 0.000 0.901 57 Q CB 0.438 29.204 28.738 0.046 0.000 1.778 57 Q HN 0.162 nan 8.270 nan 0.000 0.441 58 G N 1.284 110.131 108.800 0.078 0.000 2.284 58 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 58 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 58 G C 0.560 175.551 174.900 0.151 0.000 0.997 58 G CA 0.425 45.575 45.100 0.084 0.000 0.621 58 G HN 1.231 nan 8.290 nan 0.000 0.534 59 G N -0.944 107.983 108.800 0.212 0.000 2.583 59 G HA2 0.404 4.364 3.960 -0.000 0.000 0.230 59 G HA3 0.404 4.364 3.960 -0.000 0.000 0.230 59 G C 0.074 175.209 174.900 0.392 0.000 1.249 59 G CA 0.962 46.260 45.100 0.330 0.000 0.857 59 G HN 1.367 nan 8.290 nan 0.000 0.569 60 F N 1.252 121.289 119.950 0.145 0.000 2.562 60 F HA 0.275 4.802 4.527 -0.000 0.000 0.319 60 F C -0.558 175.288 175.800 0.077 0.000 1.145 60 F CA -0.977 57.073 58.000 0.083 0.000 0.894 60 F CB -0.818 38.214 39.000 0.052 0.000 1.668 60 F HN 0.485 nan 8.300 nan 0.000 0.466 61 I N 0.346 120.916 120.570 -0.000 0.000 3.042 61 I HA 0.573 4.743 4.170 -0.000 0.000 0.310 61 I C -1.016 175.091 176.117 -0.016 0.000 1.117 61 I CA -0.217 61.026 61.300 -0.096 0.000 1.003 61 I CB 2.015 39.999 38.000 -0.028 0.000 1.228 61 I HN 0.120 nan 8.210 nan 0.000 0.443 62 E N 3.265 123.438 120.200 -0.046 0.000 2.446 62 E HA 0.439 4.789 4.350 -0.000 0.000 0.269 62 E C -1.304 175.286 176.600 -0.016 0.000 0.977 62 E CA -0.561 55.831 56.400 -0.013 0.000 0.854 62 E CB 2.428 32.105 29.700 -0.038 0.000 1.545 62 E HN 0.597 nan 8.360 nan 0.000 0.448 63 K N 0.432 120.825 120.400 -0.011 0.000 2.617 63 K HA 0.335 4.655 4.320 -0.000 0.000 0.298 63 K C -0.128 176.452 176.600 -0.034 0.000 0.984 63 K CA -0.605 55.672 56.287 -0.017 0.000 1.299 63 K CB 0.015 32.509 32.500 -0.011 0.000 1.608 63 K HN 0.295 nan 8.250 nan 0.000 0.730 64 E N -0.079 120.096 120.200 -0.042 0.000 2.280 64 E HA 0.451 4.801 4.350 -0.000 0.000 0.261 64 E C -0.988 175.568 176.600 -0.074 0.000 1.088 64 E CA -0.743 55.615 56.400 -0.070 0.000 0.915 64 E CB 1.138 30.791 29.700 -0.080 0.000 1.141 64 E HN 0.535 nan 8.360 nan 0.000 0.433 65 A N 1.287 124.045 122.820 -0.103 0.000 2.340 65 A HA 0.482 4.802 4.320 -0.000 0.000 0.331 65 A C -1.945 175.584 177.584 -0.091 0.000 1.140 65 A CA -1.570 50.415 52.037 -0.087 0.000 0.801 65 A CB 0.588 19.534 19.000 -0.090 0.000 1.234 65 A HN 0.430 nan 8.150 nan 0.000 0.469 66 P HA -0.140 nan 4.420 nan 0.000 0.218 66 P C -0.013 177.235 177.300 -0.087 0.000 1.165 66 P CA 1.492 64.547 63.100 -0.075 0.000 0.922 66 P CB -0.101 31.558 31.700 -0.067 0.000 0.794 67 L N -3.659 117.518 121.223 -0.078 0.000 0.716 67 L HA -0.150 4.189 4.340 -0.000 0.000 0.364 67 L C -0.127 176.717 176.870 -0.043 0.000 1.004 67 L CA 0.310 55.116 54.840 -0.057 0.000 1.221 67 L CB -1.020 40.991 42.059 -0.080 0.000 0.360 67 L HN 0.286 nan 8.230 nan 0.000 0.217 68 H N 3.934 122.967 119.070 -0.061 0.000 2.897 68 H HA 0.334 4.890 4.556 -0.000 0.000 0.347 68 H C 1.049 176.311 175.328 -0.110 0.000 1.068 68 H CA 0.924 56.934 56.048 -0.064 0.000 1.426 68 H CB 1.420 31.174 29.762 -0.013 0.000 1.410 68 H HN 0.766 nan 8.280 nan 0.000 0.597 69 A N 3.199 126.059 122.820 0.067 0.000 2.067 69 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 69 A C 2.166 179.808 177.584 0.097 0.000 1.156 69 A CA 1.194 53.181 52.037 -0.083 0.000 0.683 69 A CB -0.070 18.540 19.000 -0.650 0.000 0.808 69 A HN 0.568 nan 8.150 nan 0.000 0.455 70 S N -0.928 114.953 115.700 0.301 0.000 2.710 70 S HA 0.125 4.595 4.470 -0.000 0.000 0.224 70 S C 1.090 175.651 174.600 -0.064 0.000 0.948 70 S CA 0.104 58.314 58.200 0.017 0.000 0.949 70 S CB -0.387 62.684 63.200 -0.215 0.000 0.778 70 S HN 0.538 nan 8.310 nan 0.000 0.498 71 K N 0.873 121.270 120.400 -0.004 0.000 2.374 71 K HA 0.195 4.515 4.320 -0.000 0.000 0.202 71 K C 0.047 176.655 176.600 0.013 0.000 1.040 71 K CA 0.013 56.297 56.287 -0.006 0.000 1.085 71 K CB 1.224 33.730 32.500 0.010 0.000 0.873 71 K HN 0.391 nan 8.250 nan 0.000 0.539 72 V N -1.235 118.690 119.914 0.018 0.000 2.919 72 V HA 0.590 4.710 4.120 -0.000 0.000 0.316 72 V C -0.769 175.338 176.094 0.022 0.000 1.077 72 V CA -1.173 61.138 62.300 0.018 0.000 0.977 72 V CB 1.843 33.674 31.823 0.014 0.000 1.039 72 V HN 0.051 nan 8.190 nan 0.000 0.441 73 R N 2.495 123.007 120.500 0.020 0.000 2.574 73 R HA 0.542 4.882 4.340 -0.000 0.000 0.288 73 R C -2.848 173.462 176.300 0.018 0.000 1.004 73 R CA -1.821 54.291 56.100 0.021 0.000 0.895 73 R CB 2.458 32.768 30.300 0.018 0.000 1.191 73 R HN 0.575 nan 8.270 nan 0.000 0.444 74 P HA 0.053 nan 4.420 nan 0.000 0.278 74 P C -0.266 177.041 177.300 0.012 0.000 1.268 74 P CA 0.065 63.174 63.100 0.015 0.000 0.813 74 P CB 1.080 32.789 31.700 0.015 0.000 1.180 75 I N -2.098 118.477 120.570 0.009 0.000 2.744 75 I HA 0.319 4.488 4.170 -0.000 0.000 0.285 75 I C -1.929 174.192 176.117 0.006 0.000 1.530 75 I CA -0.311 60.994 61.300 0.008 0.000 1.064 75 I CB 0.999 39.004 38.000 0.008 0.000 1.429 75 I HN 0.623 nan 8.210 nan 0.000 0.425 76 C N 7.573 126.876 119.300 0.006 0.000 3.276 76 C HA 0.436 4.896 4.460 -0.000 0.000 0.394 76 C C -2.660 172.333 174.990 0.005 0.000 1.065 76 C CA -0.311 58.710 59.018 0.005 0.000 1.159 76 C CB 1.873 29.615 27.740 0.004 0.000 1.527 76 C HN 0.742 nan 8.230 nan 0.000 0.571 77 P HA -0.032 nan 4.420 nan 0.000 0.015 77 P C 0.122 177.425 177.300 0.004 0.000 0.515 77 P CA 2.481 65.583 63.100 0.003 0.000 1.034 77 P CB -0.692 31.010 31.700 0.003 0.000 1.905 78 A N -1.933 120.890 122.820 0.004 0.000 3.848 78 A HA 0.213 4.533 4.320 -0.000 0.000 0.155 78 A C 0.549 178.137 177.584 0.005 0.000 1.264 78 A CA -0.034 52.006 52.037 0.004 0.000 1.164 78 A CB -1.040 17.963 19.000 0.005 0.000 1.112 78 A HN 0.593 nan 8.150 nan 0.000 0.539 79 C N -0.736 118.568 119.300 0.006 0.000 2.522 79 C HA 0.846 5.306 4.460 -0.000 0.000 0.301 79 C C 2.202 177.197 174.990 0.009 0.000 2.987 79 C CA 1.093 60.116 59.018 0.007 0.000 1.903 79 C CB 0.337 28.082 27.740 0.007 0.000 2.744 79 C HN 2.261 nan 8.230 nan 0.000 0.376 80 G N -0.220 108.586 108.800 0.010 0.000 2.679 80 G HA2 0.147 4.107 3.960 -0.000 0.000 0.214 80 G HA3 0.147 4.107 3.960 -0.000 0.000 0.214 80 G C 0.278 175.185 174.900 0.012 0.000 1.315 80 G CA 0.899 46.006 45.100 0.012 0.000 0.836 80 G HN 1.270 nan 8.290 nan 0.000 0.580 81 K N -0.429 119.978 120.400 0.012 0.000 7.179 81 K HA -0.121 4.199 4.320 -0.000 0.000 0.702 81 K C -2.665 173.944 176.600 0.015 0.000 2.556 81 K CA -0.104 56.190 56.287 0.012 0.000 1.884 81 K CB -0.547 31.959 32.500 0.010 0.000 2.172 81 K HN 0.155 nan 8.250 nan 0.000 0.261 82 P HA -0.106 nan 4.420 nan 0.000 0.266 82 P C -0.507 176.805 177.300 0.019 0.000 1.180 82 P CA 0.386 63.498 63.100 0.020 0.000 0.765 82 P CB 0.365 32.076 31.700 0.020 0.000 0.806 83 T N 1.221 115.789 114.554 0.023 0.000 2.744 83 T HA 0.466 4.816 4.350 -0.000 0.000 0.291 83 T C -0.047 174.665 174.700 0.021 0.000 0.957 83 T CA -0.775 61.338 62.100 0.020 0.000 1.002 83 T CB 0.972 69.853 68.868 0.021 0.000 0.919 83 T HN 0.268 nan 8.240 nan 0.000 0.468 84 R N 2.128 122.638 120.500 0.017 0.000 2.843 84 R HA 0.838 5.177 4.340 -0.000 0.000 0.232 84 R C -1.144 175.165 176.300 0.016 0.000 1.305 84 R CA -0.890 55.220 56.100 0.017 0.000 1.096 84 R CB 1.512 31.821 30.300 0.015 0.000 1.455 84 R HN 0.597 nan 8.270 nan 0.000 0.520 85 V N 0.458 120.383 119.914 0.017 0.000 3.040 85 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 85 V C -0.654 175.453 176.094 0.021 0.000 1.115 85 V CA -0.915 61.395 62.300 0.018 0.000 0.998 85 V CB 2.009 33.843 31.823 0.018 0.000 1.042 85 V HN 0.717 nan 8.190 nan 0.000 0.433 86 R N 1.124 121.638 120.500 0.024 0.000 2.888 86 R HA 0.498 4.838 4.340 -0.000 0.000 0.266 86 R C 0.853 177.178 176.300 0.041 0.000 1.020 86 R CA -0.712 55.407 56.100 0.032 0.000 0.963 86 R CB 1.989 32.306 30.300 0.029 0.000 1.197 86 R HN 0.831 nan 8.270 nan 0.000 0.481 87 K N 1.089 121.524 120.400 0.060 0.000 2.243 87 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 87 K C 0.031 176.680 176.600 0.081 0.000 1.051 87 K CA 0.571 56.899 56.287 0.068 0.000 0.970 87 K CB 0.160 32.715 32.500 0.092 0.000 0.755 87 K HN 0.524 nan 8.250 nan 0.000 0.465 88 K N -1.146 119.313 120.400 0.099 0.000 3.529 88 K HA -0.241 4.079 4.320 -0.000 0.000 0.313 88 K C 0.062 176.793 176.600 0.218 0.000 1.316 88 K CA 1.037 57.391 56.287 0.112 0.000 0.988 88 K CB -2.236 30.305 32.500 0.069 0.000 1.252 88 K HN 0.386 nan 8.250 nan 0.000 0.438 89 F N -1.849 118.101 119.950 -0.000 0.000 2.871 89 F HA -0.335 4.192 4.527 -0.000 0.000 0.326 89 F C 0.457 176.257 175.800 -0.000 0.000 0.675 89 F CA 1.870 59.870 58.000 -0.000 0.000 1.188 89 F CB -1.023 37.977 39.000 -0.000 0.000 1.567 89 F HN 0.251 nan 8.300 nan 0.000 0.325 90 L N -5.524 115.711 121.223 0.020 0.000 4.127 90 L HA 0.360 4.700 4.340 -0.000 0.000 0.417 90 L C 1.002 177.861 176.870 -0.020 0.000 0.966 90 L CA -0.076 54.736 54.840 -0.048 0.000 1.651 90 L CB -0.245 41.806 42.059 -0.012 0.000 2.127 90 L HN -0.052 nan 8.230 nan 0.000 0.623 91 E N 1.350 121.557 120.200 0.011 0.000 4.072 91 E HA 0.451 4.801 4.350 -0.000 0.000 0.247 91 E C -0.809 175.797 176.600 0.010 0.000 1.033 91 E CA -0.389 56.014 56.400 0.006 0.000 1.019 91 E CB 0.262 29.969 29.700 0.011 0.000 2.662 91 E HN 0.177 nan 8.360 nan 0.000 0.514 92 N N -0.684 118.025 118.700 0.015 0.000 5.837 92 N HA 0.351 5.091 4.740 -0.000 0.000 0.135 92 N C -1.574 173.942 175.510 0.011 0.000 0.998 92 N CA 0.300 53.358 53.050 0.014 0.000 1.161 92 N CB 1.197 39.688 38.487 0.007 0.000 1.475 92 N HN 0.492 nan 8.380 nan 0.000 1.103 93 G N 1.232 110.040 108.800 0.014 0.000 2.642 93 G HA2 0.549 4.509 3.960 -0.000 0.000 0.293 93 G HA3 0.549 4.509 3.960 -0.000 0.000 0.293 93 G C -1.085 173.822 174.900 0.011 0.000 1.341 93 G CA -0.903 44.204 45.100 0.011 0.000 0.916 93 G HN 0.512 nan 8.290 nan 0.000 0.474 94 K N 1.096 121.500 120.400 0.007 0.000 3.045 94 K HA 0.346 4.666 4.320 -0.000 0.000 0.214 94 K C 0.044 176.649 176.600 0.009 0.000 1.213 94 K CA -0.646 55.646 56.287 0.008 0.000 1.111 94 K CB 0.869 33.371 32.500 0.005 0.000 1.454 94 K HN 0.193 nan 8.250 nan 0.000 0.498 95 K N 1.264 121.670 120.400 0.010 0.000 2.440 95 K HA 0.122 4.442 4.320 -0.000 0.000 0.270 95 K C 0.277 176.883 176.600 0.010 0.000 0.980 95 K CA -0.074 56.218 56.287 0.009 0.000 0.953 95 K CB 0.672 33.177 32.500 0.009 0.000 0.925 95 K HN 0.349 nan 8.250 nan 0.000 0.497 96 I N 1.781 122.356 120.570 0.009 0.000 2.720 96 I HA 0.039 4.209 4.170 -0.000 0.000 0.287 96 I C 0.932 177.054 176.117 0.009 0.000 1.090 96 I CA -0.113 61.193 61.300 0.009 0.000 1.384 96 I CB 0.627 38.632 38.000 0.008 0.000 1.420 96 I HN 0.438 nan 8.210 nan 0.000 0.575 97 R N 5.211 125.717 120.500 0.010 0.000 2.248 97 R HA 0.338 4.678 4.340 -0.000 0.000 0.337 97 R C -0.656 175.649 176.300 0.008 0.000 1.106 97 R CA -0.186 55.919 56.100 0.010 0.000 0.959 97 R CB 0.128 30.435 30.300 0.011 0.000 1.075 97 R HN 0.565 nan 8.270 nan 0.000 0.480 98 V N 4.007 123.925 119.914 0.006 0.000 6.496 98 V HA -0.282 3.838 4.120 -0.000 0.000 0.336 98 V C 0.316 176.412 176.094 0.004 0.000 0.472 98 V CA 0.946 63.248 62.300 0.005 0.000 0.692 98 V CB -2.463 29.362 31.823 0.005 0.000 0.328 98 V HN 1.010 nan 8.190 nan 0.000 0.921 99 C N -0.579 118.723 119.300 0.004 0.000 4.954 99 C HA 0.549 5.008 4.460 -0.000 0.000 0.331 99 C C 1.465 176.457 174.990 0.004 0.000 1.916 99 C CA 1.178 60.198 59.018 0.004 0.000 1.766 99 C CB -0.420 27.323 27.740 0.005 0.000 2.099 99 C HN 2.755 nan 8.230 nan 0.000 0.506 100 A N 1.775 124.597 122.820 0.004 0.000 6.458 100 A HA 0.003 4.323 4.320 -0.000 0.000 0.279 100 A C 0.460 178.047 177.584 0.005 0.000 2.024 100 A CA 1.892 53.931 52.037 0.005 0.000 0.770 100 A CB -1.611 17.391 19.000 0.003 0.000 1.107 100 A HN 1.716 nan 8.150 nan 0.000 0.396 101 K N -2.698 117.705 120.400 0.005 0.000 5.910 101 K HA -0.177 4.143 4.320 -0.000 0.000 0.496 101 K C 0.831 177.434 176.600 0.005 0.000 1.222 101 K CA 0.717 57.006 56.287 0.004 0.000 1.422 101 K CB -2.089 30.413 32.500 0.003 0.000 1.780 101 K HN 1.968 nan 8.250 nan 0.000 0.384 102 C N 0.575 119.878 119.300 0.005 0.000 2.500 102 C HA 0.221 4.681 4.460 -0.000 0.000 0.279 102 C C 1.707 176.698 174.990 0.002 0.000 1.288 102 C CA 2.137 61.158 59.018 0.004 0.000 1.710 102 C CB -0.515 27.228 27.740 0.005 0.000 2.052 102 C HN 1.034 nan 8.230 nan 0.000 0.488 103 G N -0.929 107.872 108.800 0.002 0.000 4.278 103 G HA2 0.322 4.282 3.960 -0.000 0.000 0.160 103 G HA3 0.322 4.282 3.960 -0.000 0.000 0.160 103 G C 1.412 176.312 174.900 -0.000 0.000 2.002 103 G CA 1.094 46.194 45.100 0.000 0.000 1.013 103 G HN 1.603 nan 8.290 nan 0.000 0.315 104 G N 1.651 110.450 108.800 -0.002 0.000 3.282 104 G HA2 0.130 4.090 3.960 -0.000 0.000 0.367 104 G HA3 0.130 4.090 3.960 -0.000 0.000 0.367 104 G C 1.918 176.817 174.900 -0.002 0.000 1.377 104 G CA 3.212 48.311 45.100 -0.002 0.000 1.254 104 G HN 2.774 nan 8.290 nan 0.000 0.717 105 A N -2.353 120.467 122.820 0.000 0.000 6.319 105 A HA 0.068 4.388 4.320 -0.000 0.000 0.281 105 A C 1.535 179.119 177.584 -0.000 0.000 2.002 105 A CA 2.133 54.170 52.037 0.000 0.000 0.752 105 A CB -1.216 17.784 19.000 -0.000 0.000 1.139 105 A HN 2.521 nan 8.150 nan 0.000 0.391 106 L N -2.220 119.002 121.223 -0.000 0.000 5.044 106 L HA -0.252 4.088 4.340 -0.000 0.000 0.412 106 L C 0.214 177.084 176.870 0.001 0.000 0.971 106 L CA 1.829 56.669 54.840 -0.001 0.000 1.411 106 L CB -1.568 40.490 42.059 -0.002 0.000 1.884 106 L HN 1.399 nan 8.230 nan 0.000 0.631 107 D N 0.000 120.401 120.400 0.002 0.000 6.856 107 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 107 D CA 0.000 54.002 54.000 0.004 0.000 0.868 107 D CB 0.000 40.803 40.800 0.005 0.000 0.688 107 D HN 0.000 nan 8.370 nan 0.000 0.683