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 2wdl_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 0.000 176.286 176.300 -0.023 0.000 0.893 2 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 2 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 3 V N 3.932 123.836 119.914 -0.017 0.000 1.999 3 V HA -0.418 3.702 4.120 -0.000 0.000 0.091 3 V C 1.481 177.555 176.094 -0.034 0.000 0.455 3 V CA 2.614 64.902 62.300 -0.020 0.000 1.384 3 V CB -1.237 30.573 31.823 -0.021 0.000 1.636 3 V HN 0.802 nan 8.190 nan 0.000 0.895 4 K N -1.107 119.265 120.400 -0.046 0.000 2.358 4 K HA 0.306 4.626 4.320 -0.000 0.000 0.200 4 K C 0.686 177.217 176.600 -0.115 0.000 1.030 4 K CA -0.370 55.871 56.287 -0.078 0.000 1.097 4 K CB 0.309 32.754 32.500 -0.091 0.000 0.862 4 K HN 0.404 nan 8.250 nan 0.000 0.534 5 M N 3.713 123.283 119.600 -0.050 0.000 2.240 5 M HA -0.032 4.448 4.480 -0.000 0.000 0.346 5 M C -0.196 176.187 176.300 0.138 0.000 1.236 5 M CA 1.066 56.374 55.300 0.013 0.000 0.986 5 M CB -0.835 31.795 32.600 0.050 0.000 1.786 5 M HN 0.416 nan 8.290 nan 0.000 0.457 6 H N -0.191 118.942 119.070 0.105 0.000 3.042 6 H HA 0.423 4.979 4.556 -0.000 0.000 0.346 6 H C 0.439 175.789 175.328 0.036 0.000 1.294 6 H CA -0.741 55.374 56.048 0.113 0.000 1.141 6 H CB -0.500 29.354 29.762 0.154 0.000 1.872 6 H HN 0.324 nan 8.280 nan 0.000 0.541 7 V N -0.114 119.848 119.914 0.080 0.000 2.282 7 V HA -0.379 3.741 4.120 -0.000 0.000 0.253 7 V C 0.431 176.461 176.094 -0.105 0.000 1.048 7 V CA 2.280 64.558 62.300 -0.036 0.000 1.095 7 V CB -1.564 30.227 31.823 -0.054 0.000 0.742 7 V HN 0.758 nan 8.190 nan 0.000 0.483 8 K N 1.582 121.838 120.400 -0.240 0.000 2.123 8 K HA 0.641 4.961 4.320 -0.000 0.000 0.248 8 K C -0.175 176.316 176.600 -0.180 0.000 0.969 8 K CA -0.784 55.394 56.287 -0.182 0.000 0.882 8 K CB 1.155 33.558 32.500 -0.162 0.000 1.080 8 K HN 0.770 nan 8.250 nan 0.000 0.441 9 K N -1.056 119.291 120.400 -0.088 0.000 2.270 9 K HA 0.531 4.851 4.320 -0.000 0.000 0.248 9 K C 0.356 176.929 176.600 -0.045 0.000 1.076 9 K CA -1.227 55.032 56.287 -0.047 0.000 0.957 9 K CB 0.192 32.686 32.500 -0.010 0.000 1.400 9 K HN 0.522 nan 8.250 nan 0.000 0.573 10 G N 1.447 110.232 108.800 -0.024 0.000 2.991 10 G HA2 0.059 4.018 3.960 -0.000 0.000 0.262 10 G HA3 0.059 4.018 3.960 -0.000 0.000 0.262 10 G C -0.569 174.318 174.900 -0.022 0.000 0.765 10 G CA 0.209 45.295 45.100 -0.023 0.000 2.051 10 G HN 0.703 nan 8.290 nan 0.000 0.602 11 D N -0.885 119.498 120.400 -0.029 0.000 3.368 11 D HA 0.520 5.160 4.640 -0.000 0.000 0.189 11 D C 0.077 176.363 176.300 -0.024 0.000 1.279 11 D CA -0.359 53.628 54.000 -0.023 0.000 1.206 11 D CB 0.633 41.420 40.800 -0.021 0.000 1.136 11 D HN -0.044 nan 8.370 nan 0.000 0.490 12 T N -0.469 114.071 114.554 -0.022 0.000 2.881 12 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 12 T C -0.826 173.861 174.700 -0.022 0.000 1.000 12 T CA -0.421 61.667 62.100 -0.019 0.000 0.978 12 T CB 0.745 69.606 68.868 -0.012 0.000 0.997 12 T HN 0.674 nan 8.240 nan 0.000 0.443 13 V N 3.178 123.079 119.914 -0.022 0.000 3.103 13 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 13 V C -1.223 174.864 176.094 -0.012 0.000 1.322 13 V CA -1.081 61.206 62.300 -0.022 0.000 1.063 13 V CB 1.488 33.290 31.823 -0.036 0.000 1.090 13 V HN 0.887 nan 8.190 nan 0.000 0.462 14 L N -0.207 121.011 121.223 -0.009 0.000 2.299 14 L HA 0.895 5.234 4.340 -0.000 0.000 0.268 14 L C 0.150 177.022 176.870 0.003 0.000 1.012 14 L CA 0.246 55.086 54.840 0.001 0.000 0.816 14 L CB 1.912 43.972 42.059 0.002 0.000 1.355 14 L HN 0.594 nan 8.230 nan 0.000 0.457 15 V N 0.115 120.039 119.914 0.016 0.000 4.566 15 V HA 0.603 4.723 4.120 -0.000 0.000 0.178 15 V C 1.049 177.156 176.094 0.022 0.000 1.015 15 V CA 0.768 63.083 62.300 0.024 0.000 1.443 15 V CB 0.150 32.005 31.823 0.053 0.000 2.066 15 V HN 1.292 nan 8.190 nan 0.000 0.437 16 A N 0.007 122.845 122.820 0.031 0.000 3.410 16 A HA -0.240 4.080 4.320 -0.000 0.000 0.253 16 A C 1.688 179.286 177.584 0.023 0.000 1.178 16 A CA 1.660 53.710 52.037 0.021 0.000 1.334 16 A CB -2.438 16.568 19.000 0.010 0.000 1.097 16 A HN 1.145 nan 8.150 nan 0.000 0.921 17 S N -0.779 114.942 115.700 0.036 0.000 2.534 17 S HA 0.319 4.789 4.470 -0.000 0.000 0.217 17 S C 1.821 176.447 174.600 0.043 0.000 1.097 17 S CA 2.152 60.375 58.200 0.038 0.000 1.288 17 S CB -0.781 62.456 63.200 0.061 0.000 1.109 17 S HN 2.307 nan 8.310 nan 0.000 0.398 18 G N 0.424 109.270 108.800 0.077 0.000 3.246 18 G HA2 0.279 4.239 3.960 -0.000 0.000 0.160 18 G HA3 0.279 4.239 3.960 -0.000 0.000 0.160 18 G C 0.841 175.786 174.900 0.075 0.000 1.458 18 G CA 0.327 45.467 45.100 0.066 0.000 1.139 18 G HN 0.498 nan 8.290 nan 0.000 0.750 19 K N -0.531 119.939 120.400 0.116 0.000 2.044 19 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 19 K C 1.369 177.904 176.600 -0.109 0.000 1.049 19 K CA 1.606 57.908 56.287 0.025 0.000 0.927 19 K CB -0.290 32.273 32.500 0.103 0.000 0.713 19 K HN 0.359 nan 8.250 nan 0.000 0.443 20 Y N 1.364 121.667 120.300 0.005 0.000 2.596 20 Y HA 0.139 4.689 4.550 -0.000 0.000 0.316 20 Y C -0.261 175.639 175.900 0.001 0.000 1.156 20 Y CA -0.597 57.505 58.100 0.003 0.000 1.300 20 Y CB -0.315 38.147 38.460 0.004 0.000 1.130 20 Y HN -0.045 nan 8.280 nan 0.000 0.518 21 K N 1.856 122.306 120.400 0.084 0.000 2.404 21 K HA 0.145 4.465 4.320 -0.000 0.000 0.271 21 K C 0.548 177.170 176.600 0.037 0.000 1.130 21 K CA 1.228 57.545 56.287 0.050 0.000 1.181 21 K CB -0.773 31.739 32.500 0.019 0.000 0.840 21 K HN 0.548 nan 8.250 nan 0.000 0.483 22 G N 3.431 112.256 108.800 0.042 0.000 3.413 22 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.556 22 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.556 22 G C -0.795 174.129 174.900 0.039 0.000 0.870 22 G CA 0.165 45.283 45.100 0.030 0.000 0.729 22 G HN 0.902 nan 8.290 nan 0.000 0.428 23 R N 0.860 121.385 120.500 0.041 0.000 4.920 23 R HA 0.272 4.612 4.340 -0.000 0.000 0.241 23 R C -0.420 175.902 176.300 0.037 0.000 0.971 23 R CA -0.677 55.451 56.100 0.047 0.000 1.351 23 R CB 0.757 31.107 30.300 0.082 0.000 1.208 23 R HN 0.758 nan 8.270 nan 0.000 0.653 24 V N 2.848 122.777 119.914 0.025 0.000 2.607 24 V HA 0.850 4.970 4.120 -0.000 0.000 0.289 24 V C 0.915 177.018 176.094 0.014 0.000 1.053 24 V CA 0.332 62.641 62.300 0.015 0.000 0.996 24 V CB 1.452 33.281 31.823 0.009 0.000 0.995 24 V HN 0.904 nan 8.190 nan 0.000 0.476 25 G N 2.874 111.676 108.800 0.003 0.000 2.687 25 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 25 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 25 G C -1.272 173.622 174.900 -0.011 0.000 1.420 25 G CA -0.592 44.507 45.100 -0.002 0.000 0.796 25 G HN 0.635 nan 8.290 nan 0.000 0.485 26 K N -0.971 119.421 120.400 -0.014 0.000 2.401 26 K HA 0.641 4.961 4.320 -0.000 0.000 0.255 26 K C 0.279 176.864 176.600 -0.025 0.000 1.062 26 K CA -0.633 55.643 56.287 -0.017 0.000 0.999 26 K CB 1.370 33.863 32.500 -0.012 0.000 1.415 26 K HN 0.427 nan 8.250 nan 0.000 0.576 27 V N 3.248 123.148 119.914 -0.023 0.000 3.205 27 V HA -0.223 3.897 4.120 -0.000 0.000 0.275 27 V C 0.964 177.037 176.094 -0.035 0.000 1.469 27 V CA 1.015 63.299 62.300 -0.027 0.000 1.464 27 V CB -0.643 31.169 31.823 -0.019 0.000 0.804 27 V HN 0.793 nan 8.190 nan 0.000 0.417 28 K N 2.718 123.090 120.400 -0.047 0.000 2.404 28 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 28 K C 0.591 177.161 176.600 -0.049 0.000 1.023 28 K CA 0.217 56.469 56.287 -0.058 0.000 1.094 28 K CB 0.135 32.582 32.500 -0.088 0.000 0.841 28 K HN 0.726 nan 8.250 nan 0.000 0.523 29 E N 0.583 120.762 120.200 -0.034 0.000 2.494 29 E HA -0.161 4.189 4.350 -0.000 0.000 0.249 29 E C -0.279 176.308 176.600 -0.021 0.000 1.184 29 E CA 0.542 56.928 56.400 -0.023 0.000 0.727 29 E CB -2.503 27.183 29.700 -0.023 0.000 1.281 29 E HN 0.185 nan 8.360 nan 0.000 0.405 30 V N 0.521 120.419 119.914 -0.027 0.000 3.014 30 V HA -0.269 3.851 4.120 -0.000 0.000 0.277 30 V C 1.922 178.033 176.094 0.028 0.000 1.455 30 V CA 0.899 63.194 62.300 -0.009 0.000 1.467 30 V CB 0.163 31.993 31.823 0.011 0.000 0.913 30 V HN 0.224 nan 8.190 nan 0.000 0.529 31 L N 4.718 125.971 121.223 0.049 0.000 2.038 31 L HA 0.168 4.508 4.340 -0.000 0.000 0.205 31 L C -0.280 176.608 176.870 0.030 0.000 1.151 31 L CA 1.654 56.513 54.840 0.032 0.000 0.799 31 L CB -2.062 40.010 42.059 0.021 0.000 0.926 31 L HN 0.684 nan 8.230 nan 0.000 0.457 32 P HA 0.196 nan 4.420 nan 0.000 0.305 32 P C 0.623 177.948 177.300 0.042 0.000 1.600 32 P CA 0.031 63.146 63.100 0.025 0.000 1.319 32 P CB 0.479 32.072 31.700 -0.177 0.000 1.608 33 K N 0.907 121.315 120.400 0.015 0.000 2.103 33 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 33 K C 1.692 178.305 176.600 0.022 0.000 1.048 33 K CA 1.342 57.633 56.287 0.007 0.000 0.930 33 K CB -0.008 32.491 32.500 -0.002 0.000 0.716 33 K HN 0.235 nan 8.250 nan 0.000 0.444 34 K N -0.856 119.563 120.400 0.031 0.000 2.323 34 K HA -0.019 4.301 4.320 -0.000 0.000 0.197 34 K C -0.186 176.464 176.600 0.083 0.000 1.043 34 K CA 0.134 56.438 56.287 0.029 0.000 0.997 34 K CB 0.205 32.709 32.500 0.006 0.000 0.807 34 K HN 0.080 nan 8.250 nan 0.000 0.497 35 Y N -0.230 120.024 120.300 -0.076 0.000 3.661 35 Y HA -0.332 4.218 4.550 -0.000 0.000 0.224 35 Y C -0.368 175.473 175.900 -0.099 0.000 1.342 35 Y CA 0.181 58.237 58.100 -0.074 0.000 1.723 35 Y CB -1.555 36.811 38.460 -0.157 0.000 1.546 35 Y HN 0.178 nan 8.280 nan 0.000 0.631 36 A N -0.556 122.199 122.820 -0.109 0.000 2.616 36 A HA 0.986 5.306 4.320 -0.000 0.000 0.253 36 A C 0.293 177.801 177.584 -0.127 0.000 1.239 36 A CA 0.089 52.050 52.037 -0.126 0.000 0.914 36 A CB 1.132 20.095 19.000 -0.063 0.000 1.454 36 A HN 1.092 nan 8.150 nan 0.000 0.460 37 V N -4.726 115.128 119.914 -0.100 0.000 3.870 37 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 37 V C 0.029 176.079 176.094 -0.074 0.000 1.501 37 V CA -0.408 61.833 62.300 -0.099 0.000 0.934 37 V CB 0.590 32.336 31.823 -0.129 0.000 1.140 37 V HN 0.762 nan 8.190 nan 0.000 0.476 38 I N -2.038 118.488 120.570 -0.073 0.000 3.612 38 I HA 0.322 4.492 4.170 -0.000 0.000 0.267 38 I C 1.357 177.433 176.117 -0.068 0.000 1.072 38 I CA 1.512 62.772 61.300 -0.067 0.000 1.429 38 I CB 0.749 38.718 38.000 -0.051 0.000 1.875 38 I HN 0.797 nan 8.210 nan 0.000 0.380 39 V N 2.015 121.896 119.914 -0.055 0.000 0.688 39 V HA -0.367 3.753 4.120 -0.000 0.000 0.092 39 V C 0.824 176.896 176.094 -0.036 0.000 0.811 39 V CA 2.131 64.405 62.300 -0.044 0.000 3.105 39 V CB -1.296 30.500 31.823 -0.045 0.000 0.209 39 V HN 0.556 nan 8.190 nan 0.000 0.128 40 E N 0.993 121.172 120.200 -0.035 0.000 2.703 40 E HA 0.326 4.676 4.350 -0.000 0.000 0.214 40 E C 0.480 177.068 176.600 -0.020 0.000 0.944 40 E CA 0.784 57.173 56.400 -0.018 0.000 1.299 40 E CB 0.916 30.620 29.700 0.007 0.000 1.189 40 E HN 1.021 nan 8.360 nan 0.000 0.597 41 G N 0.691 109.443 108.800 -0.079 0.000 2.535 41 G HA2 0.474 4.434 3.960 -0.000 0.000 0.303 41 G HA3 0.474 4.434 3.960 -0.000 0.000 0.303 41 G C 0.170 174.756 174.900 -0.523 0.000 1.237 41 G CA -0.227 44.755 45.100 -0.198 0.000 0.986 41 G HN -0.026 nan 8.290 nan 0.000 0.494 42 V N -0.553 118.580 119.914 -1.302 0.000 3.673 42 V HA -0.208 3.912 4.120 -0.000 0.000 0.512 42 V C 0.212 176.163 176.094 -0.239 0.000 0.682 42 V CA 1.266 63.060 62.300 -0.843 0.000 2.054 42 V CB -1.064 30.383 31.823 -0.627 0.000 2.469 42 V HN 1.017 nan 8.190 nan 0.000 0.511 43 N N 1.539 120.213 118.700 -0.043 0.000 2.067 43 N HA 0.360 5.100 4.740 -0.000 0.000 0.227 43 N C 0.136 175.660 175.510 0.022 0.000 1.348 43 N CA -0.142 52.908 53.050 0.001 0.000 0.879 43 N CB 0.353 38.866 38.487 0.043 0.000 1.109 43 N HN 0.810 nan 8.380 nan 0.000 0.501 44 I N 1.721 122.316 120.570 0.042 0.000 2.790 44 I HA -0.243 3.927 4.170 -0.000 0.000 0.152 44 I C 0.095 176.226 176.117 0.023 0.000 0.895 44 I CA 0.255 61.580 61.300 0.042 0.000 2.734 44 I CB -0.711 37.306 38.000 0.029 0.000 0.603 44 I HN -0.167 nan 8.210 nan 0.000 0.353 45 V N 7.514 127.454 119.914 0.044 0.000 2.999 45 V HA 0.007 4.127 4.120 -0.000 0.000 0.307 45 V C 1.118 177.185 176.094 -0.044 0.000 1.084 45 V CA 0.297 62.617 62.300 0.034 0.000 1.155 45 V CB 0.901 32.803 31.823 0.133 0.000 0.975 45 V HN 0.719 nan 8.190 nan 0.000 0.490 46 K N 2.185 122.487 120.400 -0.163 0.000 4.253 46 K HA 0.420 4.740 4.320 -0.000 0.000 0.209 46 K C 0.235 176.512 176.600 -0.539 0.000 1.106 46 K CA -0.423 55.708 56.287 -0.261 0.000 1.876 46 K CB 0.104 32.465 32.500 -0.231 0.000 2.732 46 K HN 0.635 nan 8.250 nan 0.000 0.648 47 K N -1.102 118.892 120.400 -0.677 0.000 2.504 47 K HA 0.268 4.588 4.320 -0.000 0.000 0.189 47 K C -0.206 176.041 176.600 -0.589 0.000 1.803 47 K CA 0.294 56.065 56.287 -0.859 0.000 1.040 47 K CB -0.128 32.175 32.500 -0.328 0.000 1.587 47 K HN 0.409 nan 8.250 nan 0.000 0.584 48 A N 1.804 124.387 122.820 -0.395 0.000 1.695 48 A HA -0.117 4.203 4.320 -0.000 0.000 0.243 48 A C 0.975 178.489 177.584 -0.117 0.000 1.154 48 A CA 1.045 52.959 52.037 -0.206 0.000 0.848 48 A CB -1.546 17.358 19.000 -0.161 0.000 1.076 48 A HN 0.173 nan 8.150 nan 0.000 0.313 49 V N 1.767 121.632 119.914 -0.081 0.000 3.592 49 V HA 0.045 4.165 4.120 -0.000 0.000 0.272 49 V C 1.093 177.161 176.094 -0.043 0.000 1.228 49 V CA 1.037 63.328 62.300 -0.016 0.000 1.173 49 V CB -1.922 29.906 31.823 0.007 0.000 0.873 49 V HN 0.969 nan 8.190 nan 0.000 0.476 50 R N -2.012 118.447 120.500 -0.069 0.000 4.015 50 R HA -0.131 4.209 4.340 -0.000 0.000 0.436 50 R C 0.077 176.332 176.300 -0.075 0.000 0.243 50 R CA 0.381 56.428 56.100 -0.088 0.000 1.380 50 R CB -0.817 29.407 30.300 -0.127 0.000 1.148 50 R HN 0.058 nan 8.270 nan 0.000 0.490 51 V N 1.496 121.363 119.914 -0.078 0.000 3.513 51 V HA 0.042 4.162 4.120 -0.000 0.000 0.311 51 V C 0.186 176.245 176.094 -0.059 0.000 1.218 51 V CA 1.334 63.599 62.300 -0.060 0.000 1.266 51 V CB -1.212 30.579 31.823 -0.053 0.000 1.074 51 V HN 0.855 nan 8.190 nan 0.000 0.421 52 S N -2.071 113.589 115.700 -0.066 0.000 2.891 52 S HA -0.009 4.461 4.470 -0.000 0.000 0.278 52 S C -2.572 171.975 174.600 -0.089 0.000 0.609 52 S CA -1.189 56.976 58.200 -0.059 0.000 1.313 52 S CB -1.441 61.730 63.200 -0.048 0.000 0.984 52 S HN 0.207 nan 8.310 nan 0.000 0.570 53 P HA -0.071 nan 4.420 nan 0.000 0.100 53 P C 0.064 177.272 177.300 -0.153 0.000 0.856 53 P CA 0.764 63.804 63.100 -0.100 0.000 1.048 53 P CB -0.311 31.364 31.700 -0.041 0.000 1.594 54 K N 3.936 124.171 120.400 -0.275 0.000 2.447 54 K HA 0.004 4.324 4.320 -0.000 0.000 0.281 54 K C 0.020 176.274 176.600 -0.577 0.000 1.031 54 K CA -0.167 55.903 56.287 -0.360 0.000 1.019 54 K CB -0.198 32.027 32.500 -0.458 0.000 0.918 54 K HN 0.309 nan 8.250 nan 0.000 0.476 55 Y N -0.008 120.297 120.300 0.010 0.000 2.508 55 Y HA -0.374 4.176 4.550 -0.000 0.000 0.043 55 Y C -2.217 173.691 175.900 0.015 0.000 1.703 55 Y CA -0.490 57.616 58.100 0.011 0.000 1.418 55 Y CB -1.975 36.490 38.460 0.010 0.000 2.063 55 Y HN 0.765 nan 8.280 nan 0.000 0.254 56 P HA -0.344 nan 4.420 nan 0.000 0.292 56 P C 0.806 178.144 177.300 0.064 0.000 1.776 56 P CA 2.316 65.489 63.100 0.122 0.000 1.627 56 P CB -0.041 31.755 31.700 0.160 0.000 0.457 57 Q N -1.212 118.626 119.800 0.065 0.000 2.461 57 Q HA 0.347 4.687 4.340 -0.000 0.000 0.519 57 Q C 1.639 177.648 176.000 0.014 0.000 1.052 57 Q CA 1.107 56.937 55.803 0.045 0.000 0.623 57 Q CB -0.515 28.266 28.738 0.072 0.000 4.186 57 Q HN 0.632 nan 8.270 nan 0.000 0.313 58 G N -1.548 107.282 108.800 0.051 0.000 3.361 58 G HA2 0.426 4.386 3.960 -0.000 0.000 0.200 58 G HA3 0.426 4.386 3.960 -0.000 0.000 0.200 58 G C -0.233 174.706 174.900 0.065 0.000 1.355 58 G CA 0.394 45.505 45.100 0.019 0.000 0.798 58 G HN 0.762 nan 8.290 nan 0.000 0.803 59 G N -1.024 107.862 108.800 0.143 0.000 2.653 59 G HA2 0.269 4.229 3.960 -0.000 0.000 0.656 59 G HA3 0.269 4.229 3.960 -0.000 0.000 0.656 59 G C -0.476 174.553 174.900 0.216 0.000 1.419 59 G CA -0.314 44.897 45.100 0.185 0.000 0.862 59 G HN 0.370 nan 8.290 nan 0.000 0.639 60 F N 1.607 121.564 119.950 0.010 0.000 2.680 60 F HA 0.266 4.793 4.527 -0.000 0.000 0.290 60 F C 2.640 178.447 175.800 0.012 0.000 1.114 60 F CA -0.107 57.898 58.000 0.009 0.000 1.333 60 F CB 0.012 39.018 39.000 0.010 0.000 1.091 60 F HN 0.438 nan 8.300 nan 0.000 0.606 61 I N 0.314 121.002 120.570 0.196 0.000 2.161 61 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 61 I C 0.865 177.029 176.117 0.078 0.000 1.048 61 I CA 1.433 62.802 61.300 0.114 0.000 1.314 61 I CB -1.398 36.650 38.000 0.081 0.000 1.014 61 I HN 0.178 nan 8.210 nan 0.000 0.418 62 E N -0.400 119.830 120.200 0.050 0.000 9.227 62 E HA -0.203 4.147 4.350 -0.000 0.000 0.395 62 E C 0.174 176.781 176.600 0.012 0.000 1.429 62 E CA 0.908 57.316 56.400 0.012 0.000 2.482 62 E CB -0.346 29.351 29.700 -0.005 0.000 1.056 62 E HN 0.458 nan 8.360 nan 0.000 0.417 63 K N 0.236 120.633 120.400 -0.005 0.000 2.149 63 K HA 0.523 4.843 4.320 -0.000 0.000 0.241 63 K C -0.754 175.831 176.600 -0.026 0.000 1.083 63 K CA -1.035 55.246 56.287 -0.009 0.000 0.885 63 K CB 0.569 33.062 32.500 -0.012 0.000 1.374 63 K HN 0.302 nan 8.250 nan 0.000 0.511 64 E N 0.828 121.006 120.200 -0.037 0.000 2.413 64 E HA 0.156 4.506 4.350 -0.000 0.000 0.263 64 E C -0.882 175.674 176.600 -0.074 0.000 1.015 64 E CA 0.123 56.482 56.400 -0.069 0.000 0.916 64 E CB 0.627 30.286 29.700 -0.069 0.000 0.947 64 E HN 0.506 nan 8.360 nan 0.000 0.440 65 A N 5.140 127.897 122.820 -0.105 0.000 2.273 65 A HA 0.439 4.759 4.320 -0.000 0.000 0.320 65 A C -1.687 175.845 177.584 -0.087 0.000 1.358 65 A CA -1.468 50.518 52.037 -0.086 0.000 0.910 65 A CB 0.302 19.252 19.000 -0.083 0.000 1.159 65 A HN 0.449 nan 8.150 nan 0.000 0.526 66 P HA -0.292 nan 4.420 nan 0.000 0.228 66 P C 0.339 177.606 177.300 -0.055 0.000 0.810 66 P CA 2.367 65.436 63.100 -0.052 0.000 1.088 66 P CB -0.361 31.317 31.700 -0.035 0.000 0.687 67 L N -4.062 117.139 121.223 -0.037 0.000 1.935 67 L HA -0.163 4.177 4.340 -0.000 0.000 0.474 67 L C -0.206 176.688 176.870 0.040 0.000 1.002 67 L CA 0.349 55.183 54.840 -0.010 0.000 1.232 67 L CB -1.564 40.460 42.059 -0.058 0.000 1.316 67 L HN 0.402 nan 8.230 nan 0.000 0.686 68 H N 5.228 124.297 119.070 -0.003 0.000 3.094 68 H HA 0.219 4.775 4.556 -0.000 0.000 0.320 68 H C 1.353 176.666 175.328 -0.024 0.000 1.000 68 H CA 1.046 57.114 56.048 0.033 0.000 1.413 68 H CB 1.078 30.887 29.762 0.078 0.000 1.405 68 H HN 0.849 nan 8.280 nan 0.000 0.586 69 A N 3.830 126.702 122.820 0.087 0.000 2.131 69 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 69 A C 2.449 180.094 177.584 0.103 0.000 1.158 69 A CA 1.606 53.556 52.037 -0.146 0.000 0.665 69 A CB -0.296 18.180 19.000 -0.874 0.000 0.795 69 A HN 0.657 nan 8.150 nan 0.000 0.460 70 S N -0.989 115.033 115.700 0.537 0.000 2.562 70 S HA 0.006 4.476 4.470 -0.000 0.000 0.221 70 S C 1.527 176.136 174.600 0.014 0.000 0.975 70 S CA 0.506 58.811 58.200 0.174 0.000 0.918 70 S CB -0.196 62.986 63.200 -0.031 0.000 0.772 70 S HN 0.487 nan 8.310 nan 0.000 0.531 71 K N 1.439 121.859 120.400 0.033 0.000 2.418 71 K HA 0.148 4.468 4.320 -0.000 0.000 0.195 71 K C 0.817 177.420 176.600 0.004 0.000 1.035 71 K CA 0.278 56.567 56.287 0.004 0.000 1.003 71 K CB -0.039 32.478 32.500 0.028 0.000 0.793 71 K HN 0.499 nan 8.250 nan 0.000 0.494 72 V N -1.319 118.591 119.914 -0.006 0.000 2.994 72 V HA 0.587 4.707 4.120 -0.000 0.000 0.318 72 V C -0.321 175.757 176.094 -0.025 0.000 1.085 72 V CA -1.249 61.038 62.300 -0.022 0.000 0.998 72 V CB 1.992 33.787 31.823 -0.047 0.000 1.063 72 V HN -0.019 nan 8.190 nan 0.000 0.447 73 R N 1.488 121.974 120.500 -0.024 0.000 2.673 73 R HA 0.537 4.877 4.340 -0.000 0.000 0.281 73 R C -2.893 173.393 176.300 -0.024 0.000 0.991 73 R CA -1.820 54.268 56.100 -0.021 0.000 0.896 73 R CB 2.764 33.059 30.300 -0.008 0.000 1.201 73 R HN 0.613 nan 8.270 nan 0.000 0.457 74 P HA 0.097 nan 4.420 nan 0.000 0.272 74 P C -0.526 176.766 177.300 -0.014 0.000 1.248 74 P CA 0.106 63.192 63.100 -0.024 0.000 0.799 74 P CB 1.195 32.883 31.700 -0.019 0.000 0.997 75 I N -1.420 119.143 120.570 -0.012 0.000 2.741 75 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 75 I C -2.012 174.102 176.117 -0.006 0.000 1.482 75 I CA -0.349 60.946 61.300 -0.007 0.000 1.050 75 I CB 1.214 39.209 38.000 -0.007 0.000 1.388 75 I HN 0.475 nan 8.210 nan 0.000 0.428 76 C N 7.397 126.695 119.300 -0.003 0.000 3.113 76 C HA 0.489 4.949 4.460 -0.000 0.000 0.376 76 C C -2.523 172.466 174.990 -0.002 0.000 1.077 76 C CA -0.332 58.684 59.018 -0.003 0.000 1.253 76 C CB 2.013 29.751 27.740 -0.003 0.000 1.637 76 C HN 0.772 nan 8.230 nan 0.000 0.535 77 P HA -0.113 nan 4.420 nan 0.000 0.014 77 P C 0.043 177.342 177.300 -0.001 0.000 0.555 77 P CA 2.209 65.308 63.100 -0.001 0.000 1.034 77 P CB -0.592 31.107 31.700 -0.001 0.000 1.907 78 A N -2.649 120.170 122.820 -0.001 0.000 3.666 78 A HA 0.090 4.410 4.320 -0.000 0.000 0.118 78 A C 0.592 178.175 177.584 -0.000 0.000 1.291 78 A CA 0.090 52.127 52.037 -0.000 0.000 1.202 78 A CB -1.114 17.886 19.000 0.000 0.000 0.953 78 A HN 0.421 nan 8.150 nan 0.000 0.454 79 C N -1.233 118.067 119.300 0.000 0.000 2.033 79 C HA 0.723 5.183 4.460 -0.000 0.000 0.096 79 C C 2.473 177.462 174.990 -0.001 0.000 2.772 79 C CA 1.425 60.443 59.018 0.000 0.000 1.919 79 C CB 0.395 28.136 27.740 0.001 0.000 2.721 79 C HN 1.815 nan 8.230 nan 0.000 0.300 80 G N -0.790 108.010 108.800 -0.000 0.000 2.508 80 G HA2 0.193 4.153 3.960 -0.000 0.000 0.212 80 G HA3 0.193 4.153 3.960 -0.000 0.000 0.212 80 G C -0.097 174.803 174.900 -0.000 0.000 1.206 80 G CA 0.281 45.380 45.100 -0.002 0.000 0.822 80 G HN 0.920 nan 8.290 nan 0.000 0.550 81 K N 0.353 120.754 120.400 0.002 0.000 7.219 81 K HA -0.132 4.188 4.320 -0.000 0.000 0.683 81 K C -2.575 174.028 176.600 0.005 0.000 2.548 81 K CA -0.118 56.171 56.287 0.004 0.000 1.868 81 K CB -0.408 32.094 32.500 0.003 0.000 1.932 81 K HN 0.203 nan 8.250 nan 0.000 0.297 82 P HA -0.076 nan 4.420 nan 0.000 0.270 82 P C -0.086 177.221 177.300 0.011 0.000 1.221 82 P CA -0.062 63.045 63.100 0.011 0.000 0.788 82 P CB 0.425 32.134 31.700 0.015 0.000 0.904 83 T N -0.426 114.136 114.554 0.013 0.000 2.899 83 T HA 0.519 4.869 4.350 -0.000 0.000 0.284 83 T C 0.185 174.896 174.700 0.017 0.000 1.004 83 T CA -0.664 61.444 62.100 0.013 0.000 1.043 83 T CB 1.166 70.042 68.868 0.014 0.000 1.013 83 T HN 0.224 nan 8.240 nan 0.000 0.518 84 R N 0.163 120.673 120.500 0.016 0.000 3.151 84 R HA 0.805 5.145 4.340 -0.000 0.000 0.231 84 R C -1.330 174.982 176.300 0.020 0.000 1.511 84 R CA -1.054 55.057 56.100 0.018 0.000 1.047 84 R CB 1.836 32.146 30.300 0.016 0.000 1.565 84 R HN 0.529 nan 8.270 nan 0.000 0.513 85 V N 1.225 121.152 119.914 0.022 0.000 2.612 85 V HA 0.412 4.532 4.120 -0.000 0.000 0.301 85 V C -0.744 175.367 176.094 0.028 0.000 1.059 85 V CA -0.839 61.476 62.300 0.025 0.000 0.886 85 V CB 1.855 33.694 31.823 0.025 0.000 1.007 85 V HN 0.617 nan 8.190 nan 0.000 0.426 86 R N 3.424 123.942 120.500 0.031 0.000 2.589 86 R HA 0.473 4.813 4.340 -0.000 0.000 0.293 86 R C 1.236 177.567 176.300 0.052 0.000 0.963 86 R CA -0.604 55.520 56.100 0.039 0.000 0.905 86 R CB 1.845 32.165 30.300 0.033 0.000 1.144 86 R HN 0.829 nan 8.270 nan 0.000 0.459 87 K N 2.384 122.828 120.400 0.073 0.000 1.969 87 K HA -0.157 4.163 4.320 -0.000 0.000 0.216 87 K C 0.226 176.895 176.600 0.114 0.000 1.048 87 K CA 1.486 57.829 56.287 0.094 0.000 0.948 87 K CB -0.093 32.489 32.500 0.136 0.000 0.726 87 K HN 0.645 nan 8.250 nan 0.000 0.442 88 K N -3.055 117.438 120.400 0.156 0.000 3.612 88 K HA -0.155 4.165 4.320 -0.000 0.000 0.260 88 K C -0.350 176.415 176.600 0.276 0.000 1.072 88 K CA 0.990 57.364 56.287 0.145 0.000 1.056 88 K CB -1.443 31.111 32.500 0.090 0.000 1.294 88 K HN 0.374 nan 8.250 nan 0.000 0.532 89 F N -1.843 118.109 119.950 0.003 0.000 2.965 89 F HA -0.206 4.321 4.527 -0.000 0.000 0.287 89 F C 0.275 176.076 175.800 0.003 0.000 0.790 89 F CA 1.511 59.513 58.000 0.003 0.000 1.279 89 F CB -1.364 37.638 39.000 0.003 0.000 1.409 89 F HN 0.253 nan 8.300 nan 0.000 0.446 90 L N -4.484 116.806 121.223 0.111 0.000 5.620 90 L HA 0.448 4.788 4.340 -0.000 0.000 0.568 90 L C 0.000 176.895 176.870 0.041 0.000 0.669 90 L CA 0.278 55.152 54.840 0.058 0.000 2.361 90 L CB -0.425 41.678 42.059 0.074 0.000 1.820 90 L HN -0.002 nan 8.230 nan 0.000 0.571 91 E N 0.405 120.632 120.200 0.046 0.000 0.988 91 E HA 0.430 4.780 4.350 -0.000 0.000 0.135 91 E C -1.527 175.094 176.600 0.036 0.000 2.286 91 E CA -0.172 56.248 56.400 0.033 0.000 1.348 91 E CB 0.388 30.107 29.700 0.033 0.000 1.160 91 E HN 0.116 nan 8.360 nan 0.000 0.819 92 N N -0.238 118.482 118.700 0.033 0.000 2.718 92 N HA 0.498 5.238 4.740 -0.000 0.000 0.260 92 N C -1.527 174.000 175.510 0.028 0.000 1.089 92 N CA 0.333 53.403 53.050 0.032 0.000 1.021 92 N CB 1.694 40.196 38.487 0.026 0.000 1.618 92 N HN 0.521 nan 8.380 nan 0.000 0.554 93 G N 1.598 110.415 108.800 0.028 0.000 2.682 93 G HA2 0.515 4.475 3.960 -0.000 0.000 0.300 93 G HA3 0.515 4.475 3.960 -0.000 0.000 0.300 93 G C -1.276 173.637 174.900 0.022 0.000 1.391 93 G CA -0.871 44.242 45.100 0.023 0.000 0.990 93 G HN 0.602 nan 8.290 nan 0.000 0.501 94 K N 1.305 121.715 120.400 0.018 0.000 2.201 94 K HA 0.612 4.932 4.320 -0.000 0.000 0.278 94 K C -0.569 176.039 176.600 0.013 0.000 1.027 94 K CA -0.637 55.660 56.287 0.017 0.000 0.909 94 K CB 2.114 34.624 32.500 0.017 0.000 1.062 94 K HN 0.248 nan 8.250 nan 0.000 0.465 95 K N 3.263 123.671 120.400 0.012 0.000 2.259 95 K HA 0.343 4.663 4.320 -0.000 0.000 0.249 95 K C 0.623 177.228 176.600 0.008 0.000 0.942 95 K CA -0.857 55.435 56.287 0.009 0.000 0.816 95 K CB 1.557 34.062 32.500 0.008 0.000 1.155 95 K HN 0.559 nan 8.250 nan 0.000 0.428 96 I N 0.806 121.379 120.570 0.005 0.000 3.075 96 I HA -0.158 4.012 4.170 -0.000 0.000 0.064 96 I C 0.739 176.859 176.117 0.006 0.000 1.132 96 I CA 0.547 61.850 61.300 0.005 0.000 1.231 96 I CB -0.174 37.827 38.000 0.003 0.000 1.148 96 I HN 0.440 nan 8.210 nan 0.000 0.528 97 R N 0.147 120.649 120.500 0.005 0.000 2.576 97 R HA 0.424 4.764 4.340 -0.000 0.000 0.283 97 R C -1.207 175.095 176.300 0.003 0.000 1.493 97 R CA -0.566 55.537 56.100 0.005 0.000 1.170 97 R CB 0.321 30.625 30.300 0.005 0.000 1.189 97 R HN 0.333 nan 8.270 nan 0.000 0.542 98 V N 3.471 123.386 119.914 0.003 0.000 6.413 98 V HA -0.339 3.781 4.120 -0.000 0.000 0.342 98 V C 0.097 176.192 176.094 0.000 0.000 0.454 98 V CA 1.179 63.480 62.300 0.001 0.000 0.688 98 V CB -2.871 28.953 31.823 0.001 0.000 0.279 98 V HN 0.895 nan 8.190 nan 0.000 1.086 99 C N -1.865 117.435 119.300 0.001 0.000 3.642 99 C HA 0.952 5.412 4.460 -0.000 0.000 0.309 99 C C 0.820 175.810 174.990 -0.000 0.000 5.392 99 C CA 0.609 59.627 59.018 -0.000 0.000 1.511 99 C CB 0.910 28.650 27.740 0.000 0.000 6.191 99 C HN 1.429 nan 8.230 nan 0.000 0.454 100 A N 0.036 122.856 122.820 0.000 0.000 4.431 100 A HA 0.668 4.988 4.320 -0.000 0.000 0.247 100 A C -0.944 176.641 177.584 0.002 0.000 0.974 100 A CA -0.048 51.990 52.037 0.001 0.000 0.633 100 A CB -0.621 18.379 19.000 -0.001 0.000 1.698 100 A HN 0.817 nan 8.150 nan 0.000 0.843 101 K N -0.987 119.414 120.400 0.002 0.000 2.548 101 K HA 0.091 4.411 4.320 -0.000 0.000 0.261 101 K C -0.086 176.515 176.600 0.002 0.000 1.031 101 K CA 1.387 57.675 56.287 0.003 0.000 1.090 101 K CB -1.005 31.496 32.500 0.001 0.000 0.758 101 K HN 1.877 nan 8.250 nan 0.000 0.454 102 C N 0.000 119.301 119.300 0.002 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568