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 3dex_1_G DATA FIRST_RESID 12 DATA SEQUENCE THRVQIEYCT QCRWLPRAAW LAQELLTTFE TELTELALKP GTGGVFVVRV DATA SEQUENCE DDEVVWDRRE QGFPEPTAVK RLVRDRV 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 12 T HA 0.000 nan 4.350 nan 0.000 0.000 12 T C 0.000 174.598 174.700 -0.170 0.000 0.000 12 T CA 0.000 62.075 62.100 -0.041 0.000 0.000 12 T CB 0.000 68.814 68.868 -0.090 0.000 0.000 13 H N 1.019 120.076 119.070 -0.021 0.000 2.495 13 H HA 0.777 5.333 4.556 0.000 0.000 0.348 13 H C -0.176 175.129 175.328 -0.039 0.000 1.113 13 H CA -0.508 55.518 56.048 -0.037 0.000 1.195 13 H CB 1.284 31.011 29.762 -0.058 0.000 1.521 13 H HN 0.059 nan 8.280 nan 0.000 0.509 14 R N 2.264 122.796 120.500 0.054 0.000 2.393 14 R HA 0.541 4.881 4.340 0.000 0.000 0.310 14 R C -1.127 175.175 176.300 0.003 0.000 0.968 14 R CA -0.832 55.279 56.100 0.017 0.000 0.867 14 R CB 1.639 31.936 30.300 -0.005 0.000 1.124 14 R HN 0.317 nan 8.270 nan 0.000 0.450 15 V N 3.107 123.014 119.914 -0.012 0.000 2.628 15 V HA 0.381 4.501 4.120 0.000 0.000 0.306 15 V C -0.421 175.656 176.094 -0.029 0.000 1.045 15 V CA -0.715 61.565 62.300 -0.033 0.000 0.905 15 V CB 1.909 33.698 31.823 -0.056 0.000 0.997 15 V HN 0.711 nan 8.190 nan 0.000 0.436 16 Q N 3.266 123.045 119.800 -0.035 0.000 2.359 16 Q HA 0.690 5.030 4.340 0.000 0.000 0.274 16 Q C -2.008 173.959 176.000 -0.054 0.000 1.074 16 Q CA -0.658 55.127 55.803 -0.031 0.000 0.810 16 Q CB 2.514 31.239 28.738 -0.021 0.000 1.342 16 Q HN 0.749 nan 8.270 nan 0.000 0.427 17 I N 2.853 123.388 120.570 -0.059 0.000 2.439 17 I HA 0.311 4.481 4.170 0.000 0.000 0.285 17 I C -0.754 175.319 176.117 -0.073 0.000 1.021 17 I CA -0.501 60.721 61.300 -0.130 0.000 1.091 17 I CB 2.008 39.911 38.000 -0.163 0.000 1.242 17 I HN 0.629 nan 8.210 nan 0.000 0.439 18 E N 7.372 127.487 120.200 -0.142 0.000 2.113 18 E HA 0.319 4.669 4.350 0.000 0.000 0.273 18 E C -1.671 174.848 176.600 -0.135 0.000 0.924 18 E CA -0.663 55.686 56.400 -0.085 0.000 0.764 18 E CB 1.015 30.668 29.700 -0.078 0.000 1.104 18 E HN 0.475 nan 8.360 nan 0.000 0.406 19 Y N 1.542 121.772 120.300 -0.117 0.000 2.409 19 Y HA 0.414 4.964 4.550 0.000 0.000 0.339 19 Y C -0.278 175.764 175.900 0.237 0.000 1.033 19 Y CA -2.211 55.953 58.100 0.106 0.000 1.094 19 Y CB 0.326 38.920 38.460 0.223 0.000 1.210 19 Y HN 0.417 nan 8.280 nan 0.000 0.456 20 C N 4.264 123.780 119.300 0.360 0.000 2.657 20 C HA 0.138 4.598 4.460 0.000 0.000 0.404 20 C C 1.885 176.857 174.990 -0.029 0.000 1.369 20 C CA 1.062 60.088 59.018 0.014 0.000 1.665 20 C CB -0.859 26.783 27.740 -0.163 0.000 2.453 20 C HN 1.164 nan 8.230 nan 0.000 0.599 21 T N 2.811 117.271 114.554 -0.156 0.000 2.777 21 T HA -0.119 4.231 4.350 0.000 0.000 0.266 21 T C 1.823 176.503 174.700 -0.034 0.000 1.040 21 T CA 1.816 63.887 62.100 -0.048 0.000 1.141 21 T CB -0.162 68.643 68.868 -0.105 0.000 0.868 21 T HN 0.896 nan 8.240 nan 0.000 0.444 22 Q N 0.425 120.163 119.800 -0.105 0.000 2.170 22 Q HA -0.037 4.303 4.340 0.000 0.000 0.203 22 Q C 2.572 178.464 176.000 -0.180 0.000 0.976 22 Q CA 1.175 56.910 55.803 -0.114 0.000 0.858 22 Q CB -1.076 27.592 28.738 -0.117 0.000 0.907 22 Q HN 0.645 nan 8.270 nan 0.000 0.433 23 C N 0.996 120.084 119.300 -0.353 0.000 2.546 23 C HA 0.145 4.605 4.460 0.000 0.000 0.275 23 C C 0.635 175.380 174.990 -0.409 0.000 1.393 23 C CA -0.541 58.107 59.018 -0.616 0.000 1.703 23 C CB -1.044 25.774 27.740 -1.535 0.000 1.710 23 C HN 0.431 nan 8.230 nan 0.000 0.581 24 R N -0.683 119.758 120.500 -0.099 0.000 3.336 24 R HA -0.178 4.162 4.340 0.000 0.000 0.260 24 R C -0.367 176.130 176.300 0.328 0.000 1.032 24 R CA 0.648 56.812 56.100 0.106 0.000 0.693 24 R CB -2.028 28.323 30.300 0.086 0.000 1.134 24 R HN 0.630 nan 8.270 nan 0.000 0.433 25 W N -0.014 121.453 121.300 0.280 0.000 3.325 25 W HA 0.147 4.807 4.660 -0.000 0.000 0.370 25 W C 1.719 178.394 176.519 0.260 0.000 1.169 25 W CA -0.751 56.786 57.345 0.320 0.000 1.874 25 W CB -0.436 29.293 29.460 0.448 0.000 1.076 25 W HN 0.200 nan 8.180 nan 0.000 0.684 26 L N 3.130 124.556 121.223 0.339 0.000 1.994 26 L HA -0.078 4.262 4.340 0.000 0.000 0.208 26 L C -0.090 176.757 176.870 -0.038 0.000 1.071 26 L CA 2.389 57.155 54.840 -0.124 0.000 0.745 26 L CB -1.705 40.370 42.059 0.026 0.000 0.892 26 L HN -0.266 nan 8.230 nan 0.000 0.431 27 P HA -0.256 nan 4.420 nan 0.000 0.216 27 P C 1.346 178.750 177.300 0.175 0.000 1.153 27 P CA 2.155 65.320 63.100 0.109 0.000 0.858 27 P CB -0.347 31.418 31.700 0.109 0.000 0.789 28 R N -0.093 120.543 120.500 0.225 0.000 2.148 28 R HA 0.145 4.485 4.340 0.000 0.000 0.223 28 R C 2.276 178.806 176.300 0.384 0.000 1.088 28 R CA 1.153 57.448 56.100 0.324 0.000 0.985 28 R CB -1.243 29.172 30.300 0.192 0.000 0.880 28 R HN 0.013 nan 8.270 nan 0.000 0.451 29 A N 1.845 124.833 122.820 0.280 0.000 1.898 29 A HA 0.064 4.384 4.320 0.000 0.000 0.216 29 A C 2.531 180.124 177.584 0.015 0.000 1.181 29 A CA 1.358 53.486 52.037 0.152 0.000 0.620 29 A CB -0.700 18.175 19.000 -0.208 0.000 0.819 29 A HN 0.493 nan 8.150 nan 0.000 0.442 30 A N -1.256 121.560 122.820 -0.006 0.000 1.933 30 A HA -0.161 4.160 4.320 0.000 0.000 0.218 30 A C 1.977 179.604 177.584 0.072 0.000 1.175 30 A CA 1.684 53.724 52.037 0.004 0.000 0.628 30 A CB -0.908 18.101 19.000 0.014 0.000 0.814 30 A HN 0.935 nan 8.150 nan 0.000 0.444 31 W N 0.415 121.709 121.300 -0.011 0.000 2.355 31 W HA -0.128 4.532 4.660 0.000 0.000 0.309 31 W C 1.720 178.235 176.519 -0.007 0.000 1.206 31 W CA 1.582 58.925 57.345 -0.003 0.000 1.284 31 W CB -0.563 28.903 29.460 0.011 0.000 1.145 31 W HN 0.229 nan 8.180 nan 0.000 0.502 32 L N 0.892 121.808 121.223 -0.513 0.000 2.083 32 L HA -0.193 4.147 4.340 0.000 0.000 0.209 32 L C 2.544 179.158 176.870 -0.427 0.000 1.083 32 L CA 1.851 56.230 54.840 -0.768 0.000 0.752 32 L CB -1.074 40.748 42.059 -0.395 0.000 0.899 32 L HN 0.188 nan 8.230 nan 0.000 0.433 33 A N -0.852 121.830 122.820 -0.230 0.000 1.908 33 A HA -0.310 4.010 4.320 0.000 0.000 0.218 33 A C 2.168 179.668 177.584 -0.140 0.000 1.181 33 A CA 1.938 53.889 52.037 -0.144 0.000 0.627 33 A CB -0.559 18.389 19.000 -0.086 0.000 0.818 33 A HN 0.562 nan 8.150 nan 0.000 0.445 34 Q N -0.894 118.813 119.800 -0.154 0.000 2.079 34 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 34 Q C 1.974 177.878 176.000 -0.161 0.000 0.974 34 Q CA 1.375 57.111 55.803 -0.112 0.000 0.840 34 Q CB -0.073 28.634 28.738 -0.051 0.000 0.898 34 Q HN 0.648 nan 8.270 nan 0.000 0.430 35 E N 0.410 120.424 120.200 -0.310 0.000 2.038 35 E HA -0.193 4.157 4.350 0.000 0.000 0.195 35 E C 2.135 178.619 176.600 -0.193 0.000 1.000 35 E CA 1.050 57.268 56.400 -0.303 0.000 0.803 35 E CB -0.221 29.151 29.700 -0.545 0.000 0.750 35 E HN 0.426 nan 8.360 nan 0.000 0.448 36 L N 0.399 121.529 121.223 -0.154 0.000 2.093 36 L HA -0.132 4.208 4.340 0.000 0.000 0.208 36 L C 2.649 179.568 176.870 0.083 0.000 1.085 36 L CA 0.668 55.532 54.840 0.039 0.000 0.755 36 L CB -0.363 41.712 42.059 0.027 0.000 0.904 36 L HN 0.081 nan 8.230 nan 0.000 0.435 37 L N -0.831 120.390 121.223 -0.004 0.000 2.217 37 L HA -0.166 4.174 4.340 0.000 0.000 0.211 37 L C 2.668 179.525 176.870 -0.022 0.000 1.107 37 L CA 1.280 56.125 54.840 0.009 0.000 0.783 37 L CB -0.371 41.681 42.059 -0.012 0.000 0.919 37 L HN 0.289 nan 8.230 nan 0.000 0.442 38 T N -2.028 112.486 114.554 -0.066 0.000 2.978 38 T HA -0.107 4.243 4.350 0.000 0.000 0.262 38 T C 1.754 176.362 174.700 -0.153 0.000 1.063 38 T CA 1.676 63.724 62.100 -0.087 0.000 1.140 38 T CB 0.068 68.888 68.868 -0.081 0.000 0.886 38 T HN 0.240 nan 8.240 nan 0.000 0.470 39 T N 0.468 114.870 114.554 -0.252 0.000 2.978 39 T HA 0.213 4.563 4.350 0.000 0.000 0.262 39 T C 0.471 174.761 174.700 -0.683 0.000 1.063 39 T CA 0.619 62.403 62.100 -0.528 0.000 1.140 39 T CB -0.143 68.255 68.868 -0.782 0.000 0.886 39 T HN 0.445 nan 8.240 nan 0.000 0.470 40 F N 1.242 121.154 119.950 -0.063 0.000 2.791 40 F HA 0.285 4.812 4.527 0.000 0.000 0.308 40 F C 1.525 177.298 175.800 -0.045 0.000 1.138 40 F CA -0.789 57.175 58.000 -0.060 0.000 1.294 40 F CB 0.011 38.967 39.000 -0.074 0.000 0.975 40 F HN 0.158 nan 8.300 nan 0.000 0.512 41 E N -0.586 119.650 120.200 0.059 0.000 2.118 41 E HA -0.246 4.104 4.350 0.000 0.000 0.195 41 E C 2.097 178.725 176.600 0.047 0.000 0.992 41 E CA 1.947 58.372 56.400 0.041 0.000 0.804 41 E CB -0.619 29.083 29.700 0.003 0.000 0.741 41 E HN 0.265 nan 8.360 nan 0.000 0.458 42 T N -1.469 113.112 114.554 0.045 0.000 3.088 42 T HA 0.019 4.369 4.350 0.000 0.000 0.259 42 T C 1.022 175.761 174.700 0.063 0.000 1.122 42 T CA 0.997 63.123 62.100 0.043 0.000 1.095 42 T CB -0.049 68.834 68.868 0.025 0.000 0.930 42 T HN 0.174 nan 8.240 nan 0.000 0.508 43 E N 0.052 120.306 120.200 0.090 0.000 2.490 43 E HA 0.403 4.753 4.350 0.000 0.000 0.209 43 E C -0.144 176.511 176.600 0.092 0.000 0.971 43 E CA 0.009 56.456 56.400 0.079 0.000 0.988 43 E CB 0.560 30.278 29.700 0.030 0.000 1.029 43 E HN 0.474 nan 8.360 nan 0.000 0.496 44 L N 0.685 121.962 121.223 0.090 0.000 2.295 44 L HA 0.308 4.648 4.340 0.000 0.000 0.285 44 L C 1.340 178.247 176.870 0.062 0.000 1.035 44 L CA -0.242 54.645 54.840 0.078 0.000 0.806 44 L CB 1.691 43.788 42.059 0.063 0.000 1.214 44 L HN 0.007 nan 8.230 nan 0.000 0.426 45 T N 1.503 116.090 114.554 0.056 0.000 2.942 45 T HA 0.008 4.358 4.350 0.000 0.000 0.265 45 T C 0.316 175.030 174.700 0.023 0.000 1.062 45 T CA 0.947 63.067 62.100 0.033 0.000 1.139 45 T CB 0.149 69.028 68.868 0.020 0.000 0.883 45 T HN 0.808 nan 8.240 nan 0.000 0.468 46 E N -0.837 119.376 120.200 0.022 0.000 2.389 46 E HA 0.401 4.751 4.350 0.000 0.000 0.281 46 E C -1.958 174.647 176.600 0.008 0.000 1.111 46 E CA -0.967 55.441 56.400 0.013 0.000 0.869 46 E CB 0.396 30.101 29.700 0.008 0.000 1.259 46 E HN 0.193 nan 8.360 nan 0.000 0.434 47 L N 1.435 122.660 121.223 0.002 0.000 2.381 47 L HA 0.881 5.221 4.340 0.000 0.000 0.274 47 L C -1.382 175.485 176.870 -0.006 0.000 0.988 47 L CA -0.519 54.316 54.840 -0.007 0.000 0.824 47 L CB 1.560 43.611 42.059 -0.014 0.000 1.263 47 L HN 0.865 nan 8.230 nan 0.000 0.410 48 A N 5.564 128.381 122.820 -0.005 0.000 2.340 48 A HA 0.796 5.116 4.320 0.000 0.000 0.331 48 A C -1.267 176.328 177.584 0.017 0.000 1.140 48 A CA -0.611 51.431 52.037 0.007 0.000 0.801 48 A CB 1.293 20.299 19.000 0.010 0.000 1.234 48 A HN 0.708 nan 8.150 nan 0.000 0.469 49 L N 1.816 123.069 121.223 0.049 0.000 2.305 49 L HA 0.479 4.819 4.340 0.000 0.000 0.284 49 L C 0.178 177.161 176.870 0.188 0.000 1.013 49 L CA -0.304 54.607 54.840 0.119 0.000 0.819 49 L CB 1.572 43.682 42.059 0.086 0.000 1.227 49 L HN 0.756 nan 8.230 nan 0.000 0.417 50 K N 5.508 126.013 120.400 0.175 0.000 2.339 50 K HA 0.483 4.803 4.320 0.000 0.000 0.264 50 K C -2.596 173.937 176.600 -0.112 0.000 0.986 50 K CA -1.754 54.566 56.287 0.056 0.000 0.866 50 K CB 1.703 34.200 32.500 -0.006 0.000 1.103 50 K HN 0.133 nan 8.250 nan 0.000 0.441 51 P HA 0.055 nan 4.420 nan 0.000 0.268 51 P C -0.551 176.514 177.300 -0.391 0.000 1.204 51 P CA -0.029 62.730 63.100 -0.569 0.000 0.768 51 P CB 1.172 32.732 31.700 -0.234 0.000 0.842 52 G N 1.516 110.042 108.800 -0.456 0.000 2.735 52 G HA2 0.459 4.419 3.960 0.000 0.000 0.301 52 G HA3 0.459 4.419 3.960 0.000 0.000 0.301 52 G C 0.396 175.203 174.900 -0.155 0.000 1.279 52 G CA -0.372 44.596 45.100 -0.221 0.000 1.019 52 G HN 0.325 nan 8.290 nan 0.000 0.497 53 T N -0.125 114.376 114.554 -0.088 0.000 3.407 53 T HA 0.331 4.681 4.350 0.000 0.000 0.204 53 T C 1.034 175.691 174.700 -0.072 0.000 0.879 53 T CA 1.004 63.063 62.100 -0.067 0.000 2.438 53 T CB -0.535 68.310 68.868 -0.039 0.000 1.594 53 T HN 0.823 nan 8.240 nan 0.000 0.353 54 G N -1.265 107.507 108.800 -0.046 0.000 2.544 54 G HA2 0.475 4.435 3.960 0.000 0.000 0.313 54 G HA3 0.475 4.435 3.960 0.000 0.000 0.313 54 G C 0.762 175.650 174.900 -0.019 0.000 1.316 54 G CA -0.013 45.050 45.100 -0.062 0.000 0.944 54 G HN 1.005 nan 8.290 nan 0.000 0.489 55 G N 0.470 109.220 108.800 -0.082 0.000 2.196 55 G HA2 -0.247 3.713 3.960 0.000 0.000 0.268 55 G HA3 -0.247 3.713 3.960 0.000 0.000 0.268 55 G C 0.556 175.678 174.900 0.371 0.000 0.975 55 G CA 0.568 45.712 45.100 0.074 0.000 0.648 55 G HN 1.309 nan 8.290 nan 0.000 0.538 56 V N 0.128 120.207 119.914 0.275 0.000 2.555 56 V HA 0.563 4.683 4.120 0.000 0.000 0.286 56 V C 0.029 176.430 176.094 0.513 0.000 1.044 56 V CA 0.405 62.892 62.300 0.311 0.000 1.026 56 V CB 1.161 33.062 31.823 0.130 0.000 0.981 56 V HN 0.403 nan 8.190 nan 0.000 0.480 57 F N 5.691 125.826 119.950 0.309 0.000 3.228 57 F HA 0.574 5.101 4.527 0.000 0.000 0.385 57 F C -0.712 175.200 175.800 0.187 0.000 1.247 57 F CA -0.486 57.668 58.000 0.256 0.000 1.211 57 F CB 1.402 40.484 39.000 0.137 0.000 1.719 57 F HN 0.382 nan 8.300 nan 0.000 0.630 58 V N 5.551 125.431 119.914 -0.058 0.000 2.823 58 V HA 0.852 4.972 4.120 0.000 0.000 0.312 58 V C -1.804 174.260 176.094 -0.050 0.000 1.072 58 V CA -0.526 61.810 62.300 0.061 0.000 0.937 58 V CB 2.284 34.150 31.823 0.072 0.000 1.013 58 V HN 0.280 nan 8.190 nan 0.000 0.430 59 V N 6.586 126.542 119.914 0.070 0.000 2.417 59 V HA 0.652 4.772 4.120 0.000 0.000 0.291 59 V C 0.058 176.172 176.094 0.032 0.000 1.024 59 V CA -0.609 61.698 62.300 0.012 0.000 0.861 59 V CB 1.614 33.456 31.823 0.031 0.000 0.985 59 V HN 0.956 nan 8.190 nan 0.000 0.436 60 R N 2.683 123.178 120.500 -0.008 0.000 2.637 60 R HA 0.804 5.144 4.340 0.000 0.000 0.291 60 R C -1.594 174.695 176.300 -0.019 0.000 0.963 60 R CA -0.615 55.482 56.100 -0.004 0.000 0.901 60 R CB 2.382 32.676 30.300 -0.009 0.000 1.160 60 R HN 0.531 nan 8.270 nan 0.000 0.457 61 V N 3.829 123.733 119.914 -0.016 0.000 2.409 61 V HA 0.159 4.279 4.120 0.000 0.000 0.290 61 V C -0.677 175.416 176.094 -0.001 0.000 1.017 61 V CA -0.673 61.613 62.300 -0.024 0.000 0.841 61 V CB 1.550 33.343 31.823 -0.051 0.000 1.003 61 V HN 0.886 nan 8.190 nan 0.000 0.426 62 D N 3.816 124.218 120.400 0.003 0.000 2.699 62 D HA -0.186 4.454 4.640 0.000 0.000 0.239 62 D C 0.736 177.030 176.300 -0.010 0.000 1.136 62 D CA 1.327 55.325 54.000 -0.004 0.000 0.668 62 D CB -0.706 40.097 40.800 0.006 0.000 1.060 62 D HN 0.972 nan 8.370 nan 0.000 0.429 63 D N -1.608 118.786 120.400 -0.010 0.000 2.837 63 D HA -0.214 4.427 4.640 0.000 0.000 0.195 63 D C 0.075 176.372 176.300 -0.006 0.000 1.033 63 D CA 1.435 55.429 54.000 -0.010 0.000 1.021 63 D CB -0.623 40.170 40.800 -0.012 0.000 1.101 63 D HN 0.556 nan 8.370 nan 0.000 0.431 64 E N 0.787 120.985 120.200 -0.003 0.000 2.174 64 E HA 0.366 4.716 4.350 0.000 0.000 0.282 64 E C -0.095 176.508 176.600 0.005 0.000 0.992 64 E CA -0.426 55.974 56.400 -0.000 0.000 0.803 64 E CB 2.610 32.310 29.700 0.000 0.000 1.090 64 E HN -0.004 nan 8.360 nan 0.000 0.396 65 V N 5.141 125.060 119.914 0.009 0.000 2.485 65 V HA -0.027 4.093 4.120 0.000 0.000 0.287 65 V C 0.423 176.536 176.094 0.032 0.000 1.022 65 V CA 0.522 62.835 62.300 0.022 0.000 1.067 65 V CB 0.869 32.703 31.823 0.019 0.000 0.967 65 V HN 0.635 nan 8.190 nan 0.000 0.479 66 V N 7.246 127.199 119.914 0.065 0.000 3.523 66 V HA 0.306 4.426 4.120 0.000 0.000 0.255 66 V C 0.255 176.465 176.094 0.195 0.000 1.226 66 V CA 0.139 62.496 62.300 0.094 0.000 1.092 66 V CB 0.607 32.477 31.823 0.079 0.000 0.817 66 V HN 0.865 nan 8.190 nan 0.000 0.458 67 W N 0.718 122.012 121.300 -0.010 0.000 3.211 67 W HA 0.455 5.115 4.660 0.000 0.000 0.335 67 W C -2.409 174.129 176.519 0.031 0.000 1.113 67 W CA -0.618 56.732 57.345 0.009 0.000 1.235 67 W CB 1.943 31.409 29.460 0.009 0.000 1.365 67 W HN 0.004 nan 8.180 nan 0.000 0.476 68 D N 4.902 125.232 120.400 -0.118 0.000 2.593 68 D HA 0.242 4.882 4.640 0.000 0.000 0.251 68 D C 1.016 177.323 176.300 0.013 0.000 1.140 68 D CA -0.274 53.753 54.000 0.045 0.000 0.855 68 D CB 2.184 42.972 40.800 -0.019 0.000 1.267 68 D HN 0.553 nan 8.370 nan 0.000 0.532 69 R N 2.749 123.412 120.500 0.272 0.000 2.097 69 R HA -0.190 4.150 4.340 0.000 0.000 0.236 69 R C 0.935 177.309 176.300 0.122 0.000 1.135 69 R CA 1.541 57.794 56.100 0.255 0.000 0.934 69 R CB 0.062 30.539 30.300 0.295 0.000 0.846 69 R HN 0.308 nan 8.270 nan 0.000 0.431 70 R N 0.304 120.876 120.500 0.121 0.000 3.385 70 R HA 0.033 4.373 4.340 0.000 0.000 0.236 70 R C 0.585 176.893 176.300 0.014 0.000 1.663 70 R CA 0.918 57.066 56.100 0.080 0.000 1.444 70 R CB -0.036 30.324 30.300 0.099 0.000 1.218 70 R HN 0.466 nan 8.270 nan 0.000 0.575 71 E N -0.228 119.944 120.200 -0.047 0.000 2.662 71 E HA 0.009 4.359 4.350 0.000 0.000 0.205 71 E C 0.718 177.199 176.600 -0.198 0.000 1.003 71 E CA 0.029 56.363 56.400 -0.111 0.000 1.685 71 E CB 0.335 29.955 29.700 -0.134 0.000 2.386 71 E HN 0.388 nan 8.360 nan 0.000 1.092 72 Q N 0.159 119.774 119.800 -0.308 0.000 2.103 72 Q HA 0.394 4.734 4.340 0.000 0.000 0.219 72 Q C 0.592 176.517 176.000 -0.124 0.000 0.784 72 Q CA -0.103 55.431 55.803 -0.448 0.000 1.014 72 Q CB 2.191 30.194 28.738 -1.226 0.000 1.183 72 Q HN 0.289 nan 8.270 nan 0.000 0.469 73 G N 2.341 111.169 108.800 0.047 0.000 2.645 73 G HA2 -0.339 3.621 3.960 0.000 0.000 0.239 73 G HA3 -0.339 3.621 3.960 0.000 0.000 0.239 73 G C -0.510 174.623 174.900 0.389 0.000 1.331 73 G CA -0.416 44.811 45.100 0.211 0.000 0.890 73 G HN 0.299 nan 8.290 nan 0.000 0.572 74 F N 3.780 123.825 119.950 0.160 0.000 2.607 74 F HA 0.421 4.948 4.527 0.000 0.000 0.374 74 F C -0.708 175.131 175.800 0.064 0.000 1.104 74 F CA -0.619 57.384 58.000 0.006 0.000 1.296 74 F CB 0.679 39.628 39.000 -0.085 0.000 1.085 74 F HN 0.307 nan 8.300 nan 0.000 0.584 75 P HA -0.059 nan 4.420 nan 0.000 0.249 75 P C -0.538 176.270 177.300 -0.820 0.000 1.737 75 P CA 0.008 62.323 63.100 -1.309 0.000 1.128 75 P CB 0.129 31.120 31.700 -1.180 0.000 1.942 76 E N 4.917 124.925 120.200 -0.320 0.000 2.493 76 E HA -0.040 4.310 4.350 0.000 0.000 0.255 76 E C -1.039 175.502 176.600 -0.099 0.000 0.999 76 E CA -1.496 54.938 56.400 0.057 0.000 0.934 76 E CB 0.799 30.590 29.700 0.151 0.000 0.940 76 E HN 0.259 nan 8.360 nan 0.000 0.473 77 P HA -0.262 nan 4.420 nan 0.000 0.218 77 P C 1.170 178.431 177.300 -0.064 0.000 1.165 77 P CA 1.857 64.918 63.100 -0.064 0.000 0.922 77 P CB -0.039 31.719 31.700 0.098 0.000 0.794 78 T N 0.337 114.894 114.554 0.005 0.000 2.622 78 T HA -0.135 4.215 4.350 0.000 0.000 0.266 78 T C 2.150 176.865 174.700 0.025 0.000 1.047 78 T CA 2.123 64.234 62.100 0.018 0.000 1.159 78 T CB -1.167 67.726 68.868 0.042 0.000 0.863 78 T HN 0.181 nan 8.240 nan 0.000 0.422 79 A N 0.881 123.725 122.820 0.040 0.000 1.884 79 A HA -0.128 4.192 4.320 0.000 0.000 0.219 79 A C 2.608 180.244 177.584 0.088 0.000 1.197 79 A CA 2.097 54.203 52.037 0.115 0.000 0.637 79 A CB -1.318 17.820 19.000 0.229 0.000 0.827 79 A HN 0.368 nan 8.150 nan 0.000 0.450 80 V N -0.261 119.561 119.914 -0.153 0.000 2.515 80 V HA -0.183 3.937 4.120 0.000 0.000 0.250 80 V C 2.232 178.305 176.094 -0.035 0.000 1.058 80 V CA 2.541 64.730 62.300 -0.185 0.000 1.064 80 V CB -0.560 30.923 31.823 -0.568 0.000 0.675 80 V HN 0.593 nan 8.190 nan 0.000 0.461 81 K N -0.584 119.817 120.400 0.002 0.000 2.148 81 K HA -0.135 4.185 4.320 0.000 0.000 0.204 81 K C 2.350 179.068 176.600 0.196 0.000 1.050 81 K CA 1.294 57.673 56.287 0.154 0.000 0.942 81 K CB -0.104 32.462 32.500 0.110 0.000 0.724 81 K HN 0.329 nan 8.250 nan 0.000 0.446 82 R N 0.429 121.000 120.500 0.118 0.000 2.073 82 R HA -0.055 4.285 4.340 0.000 0.000 0.229 82 R C 1.966 178.316 176.300 0.083 0.000 1.120 82 R CA 0.894 57.060 56.100 0.109 0.000 0.967 82 R CB -0.110 30.244 30.300 0.091 0.000 0.862 82 R HN -0.000 nan 8.270 nan 0.000 0.436 83 L N -0.514 120.763 121.223 0.089 0.000 2.141 83 L HA -0.106 4.234 4.340 0.000 0.000 0.209 83 L C 2.014 178.879 176.870 -0.008 0.000 1.094 83 L CA 1.222 56.104 54.840 0.070 0.000 0.763 83 L CB -0.341 41.808 42.059 0.151 0.000 0.908 83 L HN 0.016 nan 8.230 nan 0.000 0.437 84 V N -0.729 119.146 119.914 -0.065 0.000 2.488 84 V HA -0.155 3.965 4.120 0.000 0.000 0.246 84 V C 2.696 178.543 176.094 -0.411 0.000 1.046 84 V CA 1.212 63.352 62.300 -0.267 0.000 1.053 84 V CB -0.575 31.004 31.823 -0.406 0.000 0.679 84 V HN 0.443 nan 8.190 nan 0.000 0.458 85 R N 0.478 120.849 120.500 -0.215 0.000 2.092 85 R HA -0.166 4.174 4.340 0.000 0.000 0.231 85 R C 1.688 177.945 176.300 -0.072 0.000 1.119 85 R CA 1.744 57.799 56.100 -0.075 0.000 0.970 85 R CB -0.474 29.966 30.300 0.233 0.000 0.864 85 R HN 0.441 nan 8.270 nan 0.000 0.440 86 D N 0.223 120.597 120.400 -0.043 0.000 2.351 86 D HA -0.104 4.536 4.640 0.000 0.000 0.216 86 D C 1.291 177.562 176.300 -0.049 0.000 0.968 86 D CA 0.707 54.691 54.000 -0.027 0.000 0.899 86 D CB 0.065 40.864 40.800 -0.003 0.000 0.907 86 D HN 0.126 nan 8.370 nan 0.000 0.514 87 R N -0.120 120.320 120.500 -0.101 0.000 2.362 87 R HA 0.206 4.546 4.340 0.000 0.000 0.227 87 R C 0.150 176.354 176.300 -0.161 0.000 0.905 87 R CA 0.069 56.116 56.100 -0.088 0.000 1.067 87 R CB 1.106 31.356 30.300 -0.084 0.000 1.078 87 R HN 0.050 nan 8.270 nan 0.000 0.516 88 V N 0.000 119.764 119.914 -0.250 0.000 0.000 88 V HA 0.000 4.120 4.120 0.000 0.000 0.000 88 V CA 0.000 62.062 62.300 -0.398 0.000 0.000 88 V CB 0.000 31.411 31.823 -0.687 0.000 0.000 88 V HN 0.000 nan 8.190 nan 0.000 0.000