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 1oow_1_A DATA FIRST_RESID 1 DATA SEQUENCE VEVLLGGDDG SEAFLPGDFS VASGEEIVFK NNAGFPHNVV FDEDEIPSGV DATA SEQUENCE DAAKISMSEE DLLNAPGETY KVTLTEKGTY KFYCSPHQGA GMVGKVTVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.912 176.094 -0.303 0.000 1.182 1 V CA 0.000 62.166 62.300 -0.223 0.000 1.235 1 V CB 0.000 31.657 31.823 -0.277 0.000 1.184 2 E N 3.563 123.592 120.200 -0.286 0.000 2.179 2 E HA 0.763 5.113 4.350 0.001 0.000 0.275 2 E C -1.671 174.725 176.600 -0.340 0.000 0.945 2 E CA -0.605 55.629 56.400 -0.277 0.000 0.792 2 E CB 2.089 31.696 29.700 -0.156 0.000 1.125 2 E HN 0.579 nan 8.360 nan 0.000 0.397 3 V N 5.899 125.605 119.914 -0.346 0.000 2.443 3 V HA 0.263 4.384 4.120 0.001 0.000 0.293 3 V C -0.109 176.011 176.094 0.043 0.000 1.021 3 V CA -0.758 61.403 62.300 -0.231 0.000 0.848 3 V CB 1.245 32.831 31.823 -0.394 0.000 0.998 3 V HN 0.687 nan 8.190 nan 0.000 0.424 4 L N 5.466 126.733 121.223 0.073 0.000 2.416 4 L HA 0.375 4.715 4.340 0.001 0.000 0.272 4 L C -0.164 176.797 176.870 0.152 0.000 1.161 4 L CA -0.198 54.709 54.840 0.112 0.000 0.845 4 L CB 0.539 42.633 42.059 0.059 0.000 1.119 4 L HN 0.464 nan 8.230 nan 0.000 0.464 5 L N 4.140 125.427 121.223 0.106 0.000 2.288 5 L HA 0.548 4.888 4.340 0.001 0.000 0.283 5 L C 0.612 177.315 176.870 -0.278 0.000 1.072 5 L CA -0.340 54.402 54.840 -0.163 0.000 0.862 5 L CB 0.140 42.164 42.059 -0.057 0.000 1.245 5 L HN 0.896 nan 8.230 nan 0.000 0.432 6 G N 1.679 110.295 108.800 -0.308 0.000 2.788 6 G HA2 0.022 3.983 3.960 0.001 0.000 0.686 6 G HA3 0.022 3.983 3.960 0.001 0.000 0.686 6 G C -0.147 174.727 174.900 -0.044 0.000 1.147 6 G CA -0.642 44.374 45.100 -0.139 0.000 0.755 6 G HN 0.804 nan 8.290 nan 0.000 0.634 7 G N -0.204 108.569 108.800 -0.043 0.000 2.537 7 G HA2 0.489 4.449 3.960 0.001 0.000 0.273 7 G HA3 0.489 4.449 3.960 0.001 0.000 0.273 7 G C 0.726 175.615 174.900 -0.018 0.000 1.189 7 G CA 0.542 45.630 45.100 -0.020 0.000 0.881 7 G HN 0.642 nan 8.290 nan 0.000 0.535 8 D N -0.103 120.291 120.400 -0.009 0.000 2.190 8 D HA -0.125 4.516 4.640 0.001 0.000 0.200 8 D C 1.986 178.266 176.300 -0.032 0.000 0.992 8 D CA 1.545 55.538 54.000 -0.011 0.000 0.854 8 D CB 0.097 40.895 40.800 -0.003 0.000 0.936 8 D HN 0.569 nan 8.370 nan 0.000 0.462 9 D N -1.091 119.288 120.400 -0.035 0.000 2.363 9 D HA 0.056 4.696 4.640 0.001 0.000 0.226 9 D C 1.565 177.825 176.300 -0.066 0.000 1.020 9 D CA 0.877 54.850 54.000 -0.044 0.000 0.892 9 D CB -0.354 40.425 40.800 -0.035 0.000 0.900 9 D HN 0.240 nan 8.370 nan 0.000 0.531 10 G N 0.464 109.217 108.800 -0.078 0.000 2.176 10 G HA2 -0.305 3.656 3.960 0.001 0.000 0.253 10 G HA3 -0.305 3.656 3.960 0.001 0.000 0.253 10 G C 0.359 175.196 174.900 -0.104 0.000 0.979 10 G CA 0.372 45.409 45.100 -0.105 0.000 0.641 10 G HN 0.813 nan 8.290 nan 0.000 0.530 11 S N 0.373 116.023 115.700 -0.083 0.000 2.558 11 S HA 0.352 4.823 4.470 0.001 0.000 0.293 11 S C 0.253 174.779 174.600 -0.122 0.000 1.292 11 S CA 0.133 58.280 58.200 -0.088 0.000 1.063 11 S CB 1.291 64.457 63.200 -0.058 0.000 0.831 11 S HN 0.288 nan 8.310 nan 0.000 0.499 12 E N 1.750 121.857 120.200 -0.154 0.000 1.964 12 E HA 0.523 4.874 4.350 0.001 0.000 0.264 12 E C -0.196 176.295 176.600 -0.182 0.000 1.120 12 E CA -0.101 56.171 56.400 -0.213 0.000 1.061 12 E CB 0.348 29.865 29.700 -0.306 0.000 1.190 12 E HN 0.743 nan 8.360 nan 0.000 0.459 13 A N 1.919 124.616 122.820 -0.205 0.000 2.515 13 A HA 0.648 4.969 4.320 0.001 0.000 0.298 13 A C -0.913 176.561 177.584 -0.184 0.000 1.059 13 A CA -0.782 51.167 52.037 -0.147 0.000 0.698 13 A CB 0.793 19.779 19.000 -0.024 0.000 1.289 13 A HN 0.231 nan 8.150 nan 0.000 0.404 14 F N 0.687 120.684 119.950 0.078 0.000 2.443 14 F HA 0.517 5.045 4.527 0.001 0.000 0.353 14 F C 0.295 176.167 175.800 0.119 0.000 1.101 14 F CA 0.148 58.241 58.000 0.155 0.000 1.226 14 F CB 0.843 40.041 39.000 0.330 0.000 1.140 14 F HN 0.283 nan 8.300 nan 0.000 0.557 15 L N 5.725 127.105 121.223 0.261 0.000 2.471 15 L HA 0.374 4.715 4.340 0.001 0.000 0.263 15 L C -2.431 174.458 176.870 0.033 0.000 0.985 15 L CA -1.925 52.990 54.840 0.126 0.000 0.868 15 L CB 1.709 43.808 42.059 0.067 0.000 1.203 15 L HN 0.373 nan 8.230 nan 0.000 0.429 16 P HA 0.224 nan 4.420 nan 0.000 0.278 16 P C 0.336 177.822 177.300 0.310 0.000 1.266 16 P CA -0.315 62.847 63.100 0.103 0.000 0.807 16 P CB 1.786 33.524 31.700 0.064 0.000 1.094 17 G N -0.922 108.085 108.800 0.344 0.000 3.062 17 G HA2 0.073 4.033 3.960 0.001 0.000 0.228 17 G HA3 0.073 4.033 3.960 0.001 0.000 0.228 17 G C -0.206 174.863 174.900 0.282 0.000 1.094 17 G CA 0.235 45.557 45.100 0.370 0.000 0.782 17 G HN 0.540 nan 8.290 nan 0.000 0.541 18 D N 0.053 120.640 120.400 0.312 0.000 2.328 18 D HA 0.350 4.991 4.640 0.001 0.000 0.243 18 D C -0.938 175.490 176.300 0.213 0.000 1.324 18 D CA -0.680 53.402 54.000 0.137 0.000 0.966 18 D CB 0.501 41.347 40.800 0.076 0.000 1.324 18 D HN 0.078 nan 8.370 nan 0.000 0.549 19 F N -0.311 119.687 119.950 0.079 0.000 2.675 19 F HA 0.823 5.351 4.527 0.002 0.000 0.324 19 F C -0.592 175.243 175.800 0.059 0.000 1.106 19 F CA -1.066 56.968 58.000 0.057 0.000 0.970 19 F CB 1.230 40.254 39.000 0.040 0.000 1.385 19 F HN -0.081 nan 8.300 nan 0.000 0.489 20 S N 0.362 116.195 115.700 0.221 0.000 2.542 20 S HA 0.843 5.314 4.470 0.001 0.000 0.293 20 S C -1.024 173.682 174.600 0.177 0.000 1.089 20 S CA -0.575 57.690 58.200 0.110 0.000 0.961 20 S CB 1.934 65.180 63.200 0.077 0.000 1.062 20 S HN 0.971 nan 8.310 nan 0.000 0.483 21 V N -0.189 119.786 119.914 0.102 0.000 3.078 21 V HA 1.006 5.127 4.120 0.001 0.000 0.311 21 V C -0.106 176.009 176.094 0.034 0.000 1.138 21 V CA -1.351 60.996 62.300 0.078 0.000 1.007 21 V CB 1.192 33.056 31.823 0.068 0.000 1.045 21 V HN 0.970 nan 8.190 nan 0.000 0.432 22 A N 1.417 124.249 122.820 0.019 0.000 2.351 22 A HA 0.643 4.963 4.320 0.001 0.000 0.257 22 A C 0.645 178.227 177.584 -0.003 0.000 1.087 22 A CA 0.234 52.276 52.037 0.009 0.000 0.798 22 A CB 0.565 19.567 19.000 0.004 0.000 1.033 22 A HN 1.496 nan 8.150 nan 0.000 0.488 23 S N 0.287 115.988 115.700 0.002 0.000 2.593 23 S HA 0.363 4.834 4.470 0.001 0.000 0.300 23 S C 1.515 176.104 174.600 -0.018 0.000 1.267 23 S CA 1.440 59.637 58.200 -0.005 0.000 1.065 23 S CB -0.296 62.908 63.200 0.007 0.000 0.807 23 S HN 2.414 nan 8.310 nan 0.000 0.499 24 G N 3.079 111.859 108.800 -0.033 0.000 2.199 24 G HA2 -0.242 3.719 3.960 0.001 0.000 0.254 24 G HA3 -0.242 3.719 3.960 0.001 0.000 0.254 24 G C -0.045 174.829 174.900 -0.043 0.000 0.982 24 G CA 0.366 45.444 45.100 -0.036 0.000 0.632 24 G HN 0.800 nan 8.290 nan 0.000 0.529 25 E N 1.040 121.214 120.200 -0.044 0.000 2.289 25 E HA 0.428 4.778 4.350 0.001 0.000 0.278 25 E C 0.237 176.796 176.600 -0.070 0.000 1.032 25 E CA -0.488 55.883 56.400 -0.048 0.000 0.854 25 E CB 0.420 30.101 29.700 -0.032 0.000 1.046 25 E HN 0.410 nan 8.360 nan 0.000 0.409 26 E N 4.596 124.749 120.200 -0.080 0.000 2.344 26 E HA 0.098 4.448 4.350 0.001 0.000 0.270 26 E C -0.619 175.897 176.600 -0.141 0.000 1.021 26 E CA -0.227 56.110 56.400 -0.106 0.000 0.887 26 E CB 0.608 30.250 29.700 -0.098 0.000 0.997 26 E HN 0.467 nan 8.360 nan 0.000 0.429 27 I N 4.929 125.390 120.570 -0.182 0.000 2.321 27 I HA 0.175 4.346 4.170 0.001 0.000 0.291 27 I C -0.640 175.263 176.117 -0.356 0.000 0.998 27 I CA -0.965 60.148 61.300 -0.311 0.000 1.227 27 I CB 1.550 39.339 38.000 -0.351 0.000 1.368 27 I HN 0.279 nan 8.210 nan 0.000 0.466 28 V N 7.278 126.972 119.914 -0.367 0.000 2.294 28 V HA 0.280 4.401 4.120 0.001 0.000 0.272 28 V C -0.227 175.711 176.094 -0.260 0.000 1.027 28 V CA -0.433 61.727 62.300 -0.235 0.000 0.823 28 V CB 0.320 32.056 31.823 -0.145 0.000 1.030 28 V HN 0.373 nan 8.190 nan 0.000 0.457 29 F N 3.872 123.797 119.950 -0.041 0.000 2.445 29 F HA 0.421 4.948 4.527 0.001 0.000 0.359 29 F C 0.602 176.449 175.800 0.078 0.000 1.101 29 F CA -0.109 57.919 58.000 0.047 0.000 1.177 29 F CB 0.814 39.890 39.000 0.126 0.000 1.110 29 F HN 0.294 nan 8.300 nan 0.000 0.522 30 K N 3.288 123.827 120.400 0.232 0.000 2.394 30 K HA 0.247 4.568 4.320 0.001 0.000 0.260 30 K C -0.576 176.144 176.600 0.199 0.000 0.967 30 K CA -0.902 55.484 56.287 0.166 0.000 0.855 30 K CB 0.732 33.286 32.500 0.089 0.000 1.101 30 K HN 0.499 nan 8.250 nan 0.000 0.433 31 N N 2.957 121.781 118.700 0.206 0.000 2.440 31 N HA -0.072 4.669 4.740 0.001 0.000 0.265 31 N C 0.021 175.704 175.510 0.289 0.000 1.239 31 N CA 0.527 53.741 53.050 0.273 0.000 0.909 31 N CB 0.703 39.307 38.487 0.195 0.000 1.066 31 N HN 0.687 nan 8.380 nan 0.000 0.474 32 N N 2.923 121.825 118.700 0.337 0.000 2.660 32 N HA 0.422 5.162 4.740 0.001 0.000 0.231 32 N C -1.093 174.580 175.510 0.271 0.000 1.022 32 N CA 0.747 53.945 53.050 0.247 0.000 1.178 32 N CB 0.217 38.782 38.487 0.131 0.000 1.536 32 N HN 0.540 nan 8.380 nan 0.000 0.582 33 A N -2.647 120.265 122.820 0.154 0.000 2.602 33 A HA 0.583 4.904 4.320 0.001 0.000 0.290 33 A C 0.212 177.695 177.584 -0.169 0.000 1.114 33 A CA -0.155 51.769 52.037 -0.188 0.000 0.683 33 A CB 0.681 19.587 19.000 -0.157 0.000 1.281 33 A HN 0.962 nan 8.150 nan 0.000 0.416 34 G N -0.805 107.684 108.800 -0.518 0.000 2.136 34 G HA2 -0.075 3.886 3.960 0.001 0.000 0.242 34 G HA3 -0.075 3.886 3.960 0.001 0.000 0.242 34 G C 0.075 174.758 174.900 -0.363 0.000 0.989 34 G CA 0.490 45.409 45.100 -0.302 0.000 0.682 34 G HN 1.820 nan 8.290 nan 0.000 0.522 35 F N 0.454 120.254 119.950 -0.250 0.000 2.456 35 F HA 0.636 5.163 4.527 0.000 0.000 0.306 35 F C -0.874 174.770 175.800 -0.259 0.000 1.278 35 F CA -2.664 54.987 58.000 -0.581 0.000 1.264 35 F CB -1.008 37.827 39.000 -0.274 0.000 1.253 35 F HN 0.023 nan 8.300 nan 0.000 0.554 36 P HA 0.098 nan 4.420 nan 0.000 0.268 36 P C -0.966 176.176 177.300 -0.264 0.000 1.205 36 P CA 0.375 63.443 63.100 -0.055 0.000 0.771 36 P CB 0.572 32.242 31.700 -0.049 0.000 0.858 37 H N 1.484 120.638 119.070 0.139 0.000 2.821 37 H HA 0.445 5.002 4.556 0.001 0.000 0.373 37 H C 0.415 175.754 175.328 0.019 0.000 1.165 37 H CA -0.330 55.768 56.048 0.084 0.000 1.154 37 H CB 2.252 32.093 29.762 0.132 0.000 1.765 37 H HN 0.550 nan 8.280 nan 0.000 0.549 38 N N -0.384 118.401 118.700 0.141 0.000 3.316 38 N HA 0.422 5.162 4.740 0.001 0.000 0.300 38 N C -1.674 173.819 175.510 -0.029 0.000 1.567 38 N CA -0.739 52.314 53.050 0.006 0.000 0.821 38 N CB 1.293 39.740 38.487 -0.068 0.000 1.748 38 N HN 0.215 nan 8.380 nan 0.000 0.603 39 V N -0.035 119.748 119.914 -0.218 0.000 2.567 39 V HA 0.545 4.666 4.120 0.001 0.000 0.298 39 V C -0.916 174.931 176.094 -0.411 0.000 1.047 39 V CA -0.695 61.382 62.300 -0.370 0.000 0.880 39 V CB 1.378 32.764 31.823 -0.728 0.000 1.009 39 V HN 0.566 nan 8.190 nan 0.000 0.429 40 V N 4.616 124.228 119.914 -0.504 0.000 2.735 40 V HA 0.590 4.711 4.120 0.001 0.000 0.310 40 V C -0.850 174.887 176.094 -0.595 0.000 1.061 40 V CA -0.651 61.354 62.300 -0.492 0.000 0.913 40 V CB 2.277 33.744 31.823 -0.593 0.000 1.005 40 V HN 0.663 nan 8.190 nan 0.000 0.428 41 F N 1.980 121.828 119.950 -0.170 0.000 2.408 41 F HA 0.353 4.880 4.527 0.001 0.000 0.344 41 F C 0.640 176.465 175.800 0.042 0.000 1.112 41 F CA -0.380 57.627 58.000 0.012 0.000 1.096 41 F CB 1.134 40.199 39.000 0.109 0.000 1.129 41 F HN 0.457 nan 8.300 nan 0.000 0.486 42 D N 3.816 124.392 120.400 0.292 0.000 2.344 42 D HA -0.011 4.629 4.640 0.001 0.000 0.253 42 D C 1.048 177.481 176.300 0.221 0.000 1.255 42 D CA 0.066 54.250 54.000 0.307 0.000 0.894 42 D CB 0.751 41.745 40.800 0.324 0.000 1.067 42 D HN 0.802 nan 8.370 nan 0.000 0.492 43 E N 2.424 122.729 120.200 0.174 0.000 2.267 43 E HA -0.213 4.138 4.350 0.001 0.000 0.197 43 E C 0.429 177.074 176.600 0.075 0.000 0.998 43 E CA 0.895 57.363 56.400 0.114 0.000 0.830 43 E CB 0.119 29.873 29.700 0.090 0.000 0.751 43 E HN 0.356 nan 8.360 nan 0.000 0.491 44 D N 0.917 121.365 120.400 0.080 0.000 2.347 44 D HA -0.034 4.607 4.640 0.001 0.000 0.215 44 D C 0.545 176.868 176.300 0.038 0.000 0.976 44 D CA 0.632 54.662 54.000 0.049 0.000 0.884 44 D CB 0.209 41.037 40.800 0.046 0.000 0.915 44 D HN 0.272 nan 8.370 nan 0.000 0.526 45 E N 0.617 120.853 120.200 0.061 0.000 3.157 45 E HA 0.216 4.567 4.350 0.001 0.000 0.203 45 E C 0.391 177.006 176.600 0.024 0.000 0.982 45 E CA -0.142 56.285 56.400 0.044 0.000 1.217 45 E CB 0.915 30.660 29.700 0.074 0.000 1.123 45 E HN 0.387 nan 8.360 nan 0.000 0.457 46 I N -3.325 117.220 120.570 -0.043 0.000 3.042 46 I HA 0.667 4.838 4.170 0.001 0.000 0.310 46 I C -2.741 173.198 176.117 -0.297 0.000 1.117 46 I CA -2.999 58.158 61.300 -0.239 0.000 1.003 46 I CB 1.651 39.573 38.000 -0.131 0.000 1.228 46 I HN -0.317 nan 8.210 nan 0.000 0.443 47 P HA 0.130 nan 4.420 nan 0.000 0.268 47 P C -0.527 176.675 177.300 -0.163 0.000 1.208 47 P CA 0.003 62.929 63.100 -0.291 0.000 0.777 47 P CB 0.516 32.018 31.700 -0.331 0.000 0.875 48 S N 1.152 116.792 115.700 -0.100 0.000 2.558 48 S HA 0.326 4.796 4.470 0.001 0.000 0.288 48 S C 1.442 176.013 174.600 -0.049 0.000 1.318 48 S CA 1.018 59.182 58.200 -0.059 0.000 1.056 48 S CB -0.416 62.758 63.200 -0.042 0.000 0.853 48 S HN 0.921 nan 8.310 nan 0.000 0.505 49 G N 1.382 110.163 108.800 -0.032 0.000 2.143 49 G HA2 -0.219 3.742 3.960 0.001 0.000 0.248 49 G HA3 -0.219 3.742 3.960 0.001 0.000 0.248 49 G C -0.062 174.827 174.900 -0.017 0.000 0.991 49 G CA 0.049 45.137 45.100 -0.020 0.000 0.689 49 G HN 0.707 nan 8.290 nan 0.000 0.522 50 V N 0.819 120.718 119.914 -0.025 0.000 2.398 50 V HA 0.466 4.587 4.120 0.001 0.000 0.286 50 V C 0.009 176.102 176.094 -0.001 0.000 1.026 50 V CA -0.866 61.429 62.300 -0.009 0.000 0.868 50 V CB 1.849 33.668 31.823 -0.006 0.000 0.982 50 V HN 0.307 nan 8.190 nan 0.000 0.443 51 D N 3.894 124.297 120.400 0.004 0.000 2.336 51 D HA 0.344 4.985 4.640 0.001 0.000 0.249 51 D C 0.938 177.249 176.300 0.018 0.000 1.213 51 D CA 0.155 54.162 54.000 0.013 0.000 0.870 51 D CB 1.850 42.657 40.800 0.011 0.000 1.076 51 D HN 0.608 nan 8.370 nan 0.000 0.483 52 A N 3.911 126.756 122.820 0.041 0.000 2.067 52 A HA -0.014 4.306 4.320 0.001 0.000 0.219 52 A C 2.049 179.679 177.584 0.076 0.000 1.158 52 A CA 1.484 53.567 52.037 0.075 0.000 0.661 52 A CB -0.292 18.785 19.000 0.128 0.000 0.801 52 A HN 0.621 nan 8.150 nan 0.000 0.452 53 A N -0.057 122.795 122.820 0.053 0.000 2.015 53 A HA -0.116 4.204 4.320 0.001 0.000 0.219 53 A C 2.051 179.663 177.584 0.046 0.000 1.163 53 A CA 1.565 53.630 52.037 0.047 0.000 0.646 53 A CB -0.305 18.716 19.000 0.034 0.000 0.806 53 A HN 0.515 nan 8.150 nan 0.000 0.448 54 K N -0.422 119.999 120.400 0.034 0.000 2.296 54 K HA 0.041 4.362 4.320 0.001 0.000 0.200 54 K C 1.455 178.085 176.600 0.049 0.000 1.048 54 K CA 1.421 57.727 56.287 0.031 0.000 0.966 54 K CB -0.149 32.357 32.500 0.010 0.000 0.754 54 K HN 0.823 nan 8.250 nan 0.000 0.466 55 I N -3.289 117.303 120.570 0.037 0.000 4.139 55 I HA 0.163 4.334 4.170 0.001 0.000 0.335 55 I C 0.103 176.424 176.117 0.341 0.000 1.327 55 I CA -0.345 60.984 61.300 0.049 0.000 1.112 55 I CB 0.771 38.562 38.000 -0.349 0.000 1.058 55 I HN -0.251 nan 8.210 nan 0.000 0.396 56 S N 1.765 117.624 115.700 0.266 0.000 2.617 56 S HA 0.572 5.042 4.470 0.001 0.000 0.283 56 S C 0.006 174.575 174.600 -0.052 0.000 1.189 56 S CA -0.594 57.716 58.200 0.183 0.000 1.036 56 S CB 1.513 64.775 63.200 0.102 0.000 1.014 56 S HN 0.169 nan 8.310 nan 0.000 0.522 57 M N 1.875 121.259 119.600 -0.360 0.000 2.245 57 M HA 0.111 4.592 4.480 0.001 0.000 0.330 57 M C 0.867 177.040 176.300 -0.213 0.000 1.098 57 M CA 0.086 55.088 55.300 -0.497 0.000 1.172 57 M CB 0.355 32.569 32.600 -0.642 0.000 1.467 57 M HN 0.589 nan 8.290 nan 0.000 0.454 58 S N 1.568 117.173 115.700 -0.159 0.000 2.558 58 S HA -0.076 4.394 4.470 0.001 0.000 0.293 58 S C 1.299 175.849 174.600 -0.083 0.000 1.292 58 S CA -0.224 57.924 58.200 -0.086 0.000 1.063 58 S CB 0.393 63.556 63.200 -0.061 0.000 0.831 58 S HN 0.805 nan 8.310 nan 0.000 0.499 59 E N 3.043 123.213 120.200 -0.050 0.000 2.070 59 E HA -0.216 4.135 4.350 0.001 0.000 0.197 59 E C 1.545 178.122 176.600 -0.038 0.000 1.004 59 E CA 1.847 58.225 56.400 -0.036 0.000 0.805 59 E CB -0.172 29.521 29.700 -0.011 0.000 0.744 59 E HN 0.897 nan 8.360 nan 0.000 0.451 60 E N 1.340 121.519 120.200 -0.035 0.000 2.481 60 E HA -0.094 4.257 4.350 0.001 0.000 0.195 60 E C -0.144 176.431 176.600 -0.042 0.000 1.047 60 E CA 0.270 56.650 56.400 -0.032 0.000 0.867 60 E CB -0.532 29.154 29.700 -0.023 0.000 0.858 60 E HN 0.054 nan 8.360 nan 0.000 0.513 61 D N 1.134 121.500 120.400 -0.057 0.000 2.352 61 D HA 0.226 4.867 4.640 0.001 0.000 0.245 61 D C -0.832 175.424 176.300 -0.074 0.000 1.224 61 D CA -0.188 53.773 54.000 -0.065 0.000 0.879 61 D CB 0.046 40.798 40.800 -0.079 0.000 1.057 61 D HN 0.069 nan 8.370 nan 0.000 0.491 62 L N 3.982 125.170 121.223 -0.057 0.000 2.329 62 L HA 0.385 4.725 4.340 0.001 0.000 0.279 62 L C -0.012 176.828 176.870 -0.049 0.000 1.014 62 L CA -1.124 53.687 54.840 -0.049 0.000 0.814 62 L CB 1.756 43.787 42.059 -0.046 0.000 1.257 62 L HN 0.253 nan 8.230 nan 0.000 0.424 63 L N 3.933 125.141 121.223 -0.025 0.000 2.361 63 L HA 0.198 4.539 4.340 0.001 0.000 0.278 63 L C 0.607 177.391 176.870 -0.143 0.000 1.113 63 L CA 0.050 54.864 54.840 -0.044 0.000 0.849 63 L CB 0.179 42.264 42.059 0.045 0.000 1.155 63 L HN 0.672 nan 8.230 nan 0.000 0.452 64 N N 2.359 120.894 118.700 -0.275 0.000 2.194 64 N HA 0.302 5.043 4.740 0.001 0.000 0.231 64 N C -0.532 174.497 175.510 -0.801 0.000 1.247 64 N CA 0.047 52.815 53.050 -0.469 0.000 0.884 64 N CB 1.665 40.027 38.487 -0.208 0.000 1.146 64 N HN 0.657 nan 8.380 nan 0.000 0.516 65 A N 0.965 123.348 122.820 -0.729 0.000 2.475 65 A HA 0.725 5.045 4.320 0.001 0.000 0.301 65 A C -2.821 174.499 177.584 -0.440 0.000 1.059 65 A CA -1.378 50.302 52.037 -0.595 0.000 0.710 65 A CB 1.621 20.474 19.000 -0.246 0.000 1.288 65 A HN -0.185 nan 8.150 nan 0.000 0.408 66 P HA 0.387 nan 4.420 nan 0.000 0.271 66 P C 1.033 178.356 177.300 0.038 0.000 1.216 66 P CA 1.727 64.878 63.100 0.085 0.000 0.776 66 P CB 0.987 32.810 31.700 0.205 0.000 0.881 67 G N 1.414 110.259 108.800 0.074 0.000 2.241 67 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 67 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 67 G C 0.117 175.045 174.900 0.045 0.000 0.998 67 G CA -0.323 44.811 45.100 0.057 0.000 0.621 67 G HN 0.561 nan 8.290 nan 0.000 0.519 68 E N 2.099 122.312 120.200 0.022 0.000 2.529 68 E HA 0.365 4.716 4.350 0.001 0.000 0.259 68 E C 0.924 177.574 176.600 0.083 0.000 0.966 68 E CA 1.070 57.487 56.400 0.028 0.000 0.937 68 E CB 0.384 30.073 29.700 -0.017 0.000 0.923 68 E HN 0.544 nan 8.360 nan 0.000 0.468 69 T N 0.507 115.119 114.554 0.096 0.000 2.940 69 T HA 0.445 4.795 4.350 0.001 0.000 0.288 69 T C -1.083 173.750 174.700 0.222 0.000 1.033 69 T CA -0.838 61.348 62.100 0.144 0.000 1.033 69 T CB 1.083 70.006 68.868 0.092 0.000 1.079 69 T HN 0.405 nan 8.240 nan 0.000 0.496 70 Y N 0.634 121.015 120.300 0.136 0.000 2.346 70 Y HA 0.567 5.117 4.550 0.001 0.000 0.332 70 Y C -0.980 175.039 175.900 0.199 0.000 0.985 70 Y CA -1.356 56.824 58.100 0.134 0.000 1.112 70 Y CB 1.560 40.079 38.460 0.098 0.000 1.170 70 Y HN 0.743 nan 8.280 nan 0.000 0.447 71 K N 5.588 125.761 120.400 -0.377 0.000 2.244 71 K HA 0.745 5.065 4.320 0.001 0.000 0.260 71 K C -1.643 174.606 176.600 -0.586 0.000 0.951 71 K CA -1.093 54.981 56.287 -0.354 0.000 0.826 71 K CB 2.720 35.123 32.500 -0.162 0.000 1.108 71 K HN 0.454 nan 8.250 nan 0.000 0.433 72 V N 1.698 121.377 119.914 -0.392 0.000 3.012 72 V HA 0.457 4.577 4.120 0.001 0.000 0.307 72 V C -1.566 174.430 176.094 -0.162 0.000 1.166 72 V CA -0.321 61.809 62.300 -0.283 0.000 0.974 72 V CB 2.700 34.382 31.823 -0.235 0.000 1.040 72 V HN 0.815 nan 8.190 nan 0.000 0.428 73 T N 6.790 121.259 114.554 -0.141 0.000 2.812 73 T HA 0.644 4.995 4.350 0.001 0.000 0.282 73 T C -0.708 173.898 174.700 -0.155 0.000 0.990 73 T CA -0.275 61.748 62.100 -0.128 0.000 0.960 73 T CB 1.117 69.927 68.868 -0.096 0.000 0.948 73 T HN 0.550 nan 8.240 nan 0.000 0.438 74 L N 2.438 123.545 121.223 -0.194 0.000 2.334 74 L HA 0.612 4.953 4.340 0.001 0.000 0.272 74 L C 1.408 178.207 176.870 -0.118 0.000 1.020 74 L CA -0.785 53.907 54.840 -0.247 0.000 0.812 74 L CB 1.727 43.463 42.059 -0.538 0.000 1.264 74 L HN 0.851 nan 8.230 nan 0.000 0.439 75 T N -3.518 111.010 114.554 -0.042 0.000 3.057 75 T HA 0.067 4.418 4.350 0.001 0.000 0.254 75 T C 0.449 175.181 174.700 0.053 0.000 0.965 75 T CA -0.297 61.804 62.100 0.001 0.000 0.978 75 T CB 0.128 68.993 68.868 -0.006 0.000 1.169 75 T HN 0.354 nan 8.240 nan 0.000 0.489 76 E N 2.668 122.932 120.200 0.107 0.000 2.324 76 E HA 0.285 4.636 4.350 0.001 0.000 0.271 76 E C -0.470 176.231 176.600 0.167 0.000 1.028 76 E CA -0.073 56.392 56.400 0.108 0.000 0.890 76 E CB 0.513 30.262 29.700 0.082 0.000 1.004 76 E HN 0.326 nan 8.360 nan 0.000 0.431 77 K N 2.520 122.975 120.400 0.091 0.000 2.258 77 K HA 0.561 4.882 4.320 0.001 0.000 0.264 77 K C 0.179 176.819 176.600 0.068 0.000 1.007 77 K CA 0.535 56.880 56.287 0.096 0.000 0.941 77 K CB 0.902 33.431 32.500 0.048 0.000 0.966 77 K HN 0.794 nan 8.250 nan 0.000 0.480 78 G N 0.087 108.941 108.800 0.091 0.000 2.346 78 G HA2 -0.036 3.925 3.960 0.001 0.000 0.294 78 G HA3 -0.036 3.925 3.960 0.001 0.000 0.294 78 G C -1.011 173.934 174.900 0.074 0.000 1.294 78 G CA -0.636 44.467 45.100 0.006 0.000 0.962 78 G HN 0.616 nan 8.290 nan 0.000 0.508 79 T N -1.944 112.601 114.554 -0.016 0.000 2.859 79 T HA 0.756 5.106 4.350 0.001 0.000 0.281 79 T C -1.130 173.587 174.700 0.028 0.000 1.005 79 T CA -0.539 61.610 62.100 0.082 0.000 1.025 79 T CB 1.705 70.593 68.868 0.033 0.000 0.977 79 T HN 0.854 nan 8.240 nan 0.000 0.458 80 Y N 0.830 121.180 120.300 0.084 0.000 2.406 80 Y HA 0.542 5.093 4.550 0.001 0.000 0.340 80 Y C 0.143 176.174 175.900 0.218 0.000 0.975 80 Y CA -1.262 56.960 58.100 0.203 0.000 1.056 80 Y CB 2.148 40.804 38.460 0.328 0.000 1.210 80 Y HN 0.857 nan 8.280 nan 0.000 0.448 81 K N 4.517 125.110 120.400 0.320 0.000 2.182 81 K HA 0.748 5.069 4.320 0.001 0.000 0.262 81 K C -1.530 175.177 176.600 0.178 0.000 0.957 81 K CA -0.382 55.978 56.287 0.122 0.000 0.842 81 K CB 0.937 33.476 32.500 0.065 0.000 1.099 81 K HN 0.574 nan 8.250 nan 0.000 0.438 82 F N 1.233 121.130 119.950 -0.088 0.000 2.650 82 F HA 0.694 5.221 4.527 0.001 0.000 0.320 82 F C -1.542 174.184 175.800 -0.124 0.000 1.091 82 F CA -1.227 56.545 58.000 -0.380 0.000 0.962 82 F CB 0.948 39.312 39.000 -1.061 0.000 1.363 82 F HN 0.565 nan 8.300 nan 0.000 0.482 83 Y N -0.980 119.364 120.300 0.074 0.000 2.656 83 Y HA 0.587 5.137 4.550 0.001 0.000 0.334 83 Y C -1.477 174.610 175.900 0.313 0.000 1.179 83 Y CA -2.302 55.937 58.100 0.232 0.000 1.050 83 Y CB 0.709 39.237 38.460 0.112 0.000 1.308 83 Y HN 1.040 nan 8.280 nan 0.000 0.456 84 C N 2.571 122.212 119.300 0.568 0.000 2.303 84 C HA 0.478 4.939 4.460 0.001 0.000 0.341 84 C C 1.544 176.741 174.990 0.345 0.000 1.244 84 C CA 0.477 59.697 59.018 0.337 0.000 1.765 84 C CB -0.329 27.527 27.740 0.192 0.000 2.379 84 C HN 1.006 nan 8.230 nan 0.000 0.530 85 S N 5.944 121.803 115.700 0.264 0.000 2.392 85 S HA -0.113 4.357 4.470 0.001 0.000 0.225 85 S C -0.626 174.008 174.600 0.056 0.000 1.041 85 S CA 2.327 60.663 58.200 0.226 0.000 1.100 85 S CB -0.892 62.387 63.200 0.131 0.000 1.029 85 S HN 0.831 nan 8.310 nan 0.000 0.424 86 P HA -0.112 nan 4.420 nan 0.000 0.217 86 P C 0.207 177.355 177.300 -0.253 0.000 1.148 86 P CA 1.513 64.446 63.100 -0.279 0.000 0.834 86 P CB -0.170 31.186 31.700 -0.573 0.000 0.783 87 H N -2.572 116.548 119.070 0.085 0.000 2.662 87 H HA 0.221 4.778 4.556 0.001 0.000 0.268 87 H C 1.911 177.266 175.328 0.045 0.000 1.152 87 H CA -0.331 55.749 56.048 0.054 0.000 1.072 87 H CB 0.251 30.048 29.762 0.059 0.000 1.660 87 H HN 0.098 nan 8.280 nan 0.000 0.584 88 Q N 1.071 120.948 119.800 0.128 0.000 2.030 88 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 88 Q C 2.407 178.414 176.000 0.011 0.000 0.986 88 Q CA 1.845 57.676 55.803 0.047 0.000 0.843 88 Q CB -0.243 28.423 28.738 -0.120 0.000 0.904 88 Q HN 0.624 nan 8.270 nan 0.000 0.420 89 G N 0.174 108.978 108.800 0.006 0.000 2.469 89 G HA2 -0.271 3.690 3.960 0.001 0.000 0.220 89 G HA3 -0.271 3.690 3.960 0.001 0.000 0.220 89 G C 1.246 176.158 174.900 0.020 0.000 1.136 89 G CA 0.945 46.047 45.100 0.002 0.000 0.759 89 G HN 0.506 nan 8.290 nan 0.000 0.562 90 A N -0.413 122.437 122.820 0.050 0.000 2.259 90 A HA 0.486 4.807 4.320 0.001 0.000 0.208 90 A C 1.868 179.464 177.584 0.021 0.000 1.201 90 A CA 1.174 53.232 52.037 0.034 0.000 0.824 90 A CB -0.487 18.538 19.000 0.042 0.000 0.838 90 A HN 1.668 nan 8.150 nan 0.000 0.485 91 G N -1.401 107.417 108.800 0.031 0.000 2.132 91 G HA2 -0.239 3.721 3.960 0.001 0.000 0.234 91 G HA3 -0.239 3.721 3.960 0.001 0.000 0.234 91 G C 0.213 175.143 174.900 0.051 0.000 0.989 91 G CA 0.251 45.369 45.100 0.030 0.000 0.676 91 G HN 0.521 nan 8.290 nan 0.000 0.522 92 M N 1.598 121.240 119.600 0.069 0.000 3.213 92 M HA 0.494 4.975 4.480 0.001 0.000 0.275 92 M C 0.434 176.901 176.300 0.278 0.000 1.424 92 M CA -0.406 54.923 55.300 0.048 0.000 1.561 92 M CB 0.116 32.673 32.600 -0.072 0.000 1.109 92 M HN 0.530 nan 8.290 nan 0.000 0.552 93 V N 0.430 120.527 119.914 0.304 0.000 2.823 93 V HA 1.097 5.217 4.120 0.001 0.000 0.312 93 V C -0.262 175.870 176.094 0.064 0.000 1.072 93 V CA -0.498 61.940 62.300 0.228 0.000 0.937 93 V CB 1.495 33.358 31.823 0.066 0.000 1.013 93 V HN 0.596 nan 8.190 nan 0.000 0.430 94 G N 1.860 110.280 108.800 -0.634 0.000 2.798 94 G HA2 0.751 4.712 3.960 0.001 0.000 0.286 94 G HA3 0.751 4.712 3.960 0.001 0.000 0.286 94 G C -1.593 172.665 174.900 -1.071 0.000 1.389 94 G CA -1.039 43.459 45.100 -1.002 0.000 0.894 94 G HN 1.026 nan 8.290 nan 0.000 0.488 95 K N -0.742 119.309 120.400 -0.581 0.000 2.535 95 K HA 0.586 4.907 4.320 0.001 0.000 0.251 95 K C -1.952 174.484 176.600 -0.274 0.000 0.942 95 K CA -0.663 55.466 56.287 -0.264 0.000 0.798 95 K CB 2.660 35.074 32.500 -0.144 0.000 1.267 95 K HN 0.558 nan 8.250 nan 0.000 0.434 96 V N 3.103 122.928 119.914 -0.148 0.000 2.656 96 V HA 0.598 4.719 4.120 0.001 0.000 0.307 96 V C -1.344 174.703 176.094 -0.078 0.000 1.051 96 V CA -0.149 61.880 62.300 -0.451 0.000 0.893 96 V CB 2.189 33.668 31.823 -0.573 0.000 0.999 96 V HN 0.876 nan 8.190 nan 0.000 0.426 97 T N 6.022 120.518 114.554 -0.098 0.000 2.770 97 T HA 0.519 4.870 4.350 0.001 0.000 0.283 97 T C -0.519 174.206 174.700 0.043 0.000 0.988 97 T CA -0.235 61.886 62.100 0.036 0.000 0.957 97 T CB 1.295 70.172 68.868 0.015 0.000 0.930 97 T HN 0.550 nan 8.240 nan 0.000 0.443 98 V N 5.628 125.612 119.914 0.117 0.000 2.407 98 V HA 0.464 4.585 4.120 0.001 0.000 0.278 98 V C 0.145 176.283 176.094 0.073 0.000 1.037 98 V CA -0.798 61.551 62.300 0.083 0.000 0.900 98 V CB 0.744 32.644 31.823 0.128 0.000 0.983 98 V HN 1.008 nan 8.190 nan 0.000 0.459 99 N N 0.000 118.727 118.700 0.045 0.000 1.763 99 N HA 0.000 4.741 4.740 0.001 0.000 0.220 99 N CA 0.000 53.071 53.050 0.035 0.000 0.885 99 N CB 0.000 38.505 38.487 0.031 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667