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 1xpp_1_C DATA FIRST_RESID 7 DATA SEQUENCE AESSLRVISK EKNSITVEMI NYDNTLLRTL VEEILKDDQV DEARYYIKHP DATA SEQUENCE VIDNPQIYVR VKSGKPQSAI KRAVRKLSKL YEDLGTQFQK EFQRYESDH 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.542 177.584 -0.070 0.000 1.274 7 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 7 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 8 E N 0.781 120.937 120.200 -0.074 0.000 2.392 8 E HA 0.566 4.916 4.350 0.000 0.000 0.256 8 E C 0.060 176.562 176.600 -0.163 0.000 1.145 8 E CA -0.394 55.944 56.400 -0.104 0.000 0.929 8 E CB 0.489 30.142 29.700 -0.078 0.000 0.998 8 E HN 0.288 nan 8.360 nan 0.000 0.442 9 S N 0.673 116.209 115.700 -0.273 0.000 2.564 9 S HA 0.321 4.791 4.470 0.000 0.000 0.278 9 S C -0.276 174.152 174.600 -0.286 0.000 1.333 9 S CA -0.183 57.709 58.200 -0.513 0.000 1.048 9 S CB 0.632 63.172 63.200 -1.100 0.000 0.900 9 S HN 0.633 nan 8.310 nan 0.000 0.505 10 S N 1.214 116.822 115.700 -0.152 0.000 2.688 10 S HA 0.860 5.330 4.470 0.000 0.000 0.275 10 S C -1.388 173.349 174.600 0.229 0.000 1.175 10 S CA -1.059 57.175 58.200 0.056 0.000 0.818 10 S CB 0.797 64.013 63.200 0.027 0.000 1.157 10 S HN 0.825 nan 8.310 nan 0.000 0.482 11 L N -2.074 119.258 121.223 0.183 0.000 2.622 11 L HA 0.996 5.336 4.340 0.000 0.000 0.258 11 L C -1.067 175.865 176.870 0.103 0.000 0.996 11 L CA -0.870 54.073 54.840 0.173 0.000 0.858 11 L CB 1.650 43.821 42.059 0.187 0.000 1.449 11 L HN 1.028 nan 8.230 nan 0.000 0.411 12 R N 0.524 121.077 120.500 0.088 0.000 2.536 12 R HA 0.710 5.050 4.340 0.000 0.000 0.269 12 R C -1.844 174.492 176.300 0.059 0.000 1.113 12 R CA -0.456 55.684 56.100 0.065 0.000 0.948 12 R CB 2.092 32.428 30.300 0.060 0.000 1.237 12 R HN 0.662 nan 8.270 nan 0.000 0.441 13 V N 6.581 126.523 119.914 0.046 0.000 2.599 13 V HA 0.016 4.136 4.120 0.000 0.000 0.300 13 V C 1.004 177.123 176.094 0.043 0.000 1.034 13 V CA 0.374 62.698 62.300 0.040 0.000 1.115 13 V CB 0.778 32.618 31.823 0.028 0.000 0.934 13 V HN 0.713 nan 8.190 nan 0.000 0.485 14 I N 3.007 123.605 120.570 0.048 0.000 3.300 14 I HA 0.148 4.318 4.170 0.000 0.000 0.279 14 I C 0.911 177.050 176.117 0.037 0.000 1.172 14 I CA 0.890 62.218 61.300 0.045 0.000 1.431 14 I CB 0.406 38.439 38.000 0.056 0.000 1.240 14 I HN 0.779 nan 8.210 nan 0.000 0.453 15 S N 1.014 116.738 115.700 0.041 0.000 2.570 15 S HA 0.677 5.147 4.470 0.000 0.000 0.270 15 S C -0.862 173.759 174.600 0.036 0.000 1.149 15 S CA -0.758 57.463 58.200 0.036 0.000 0.837 15 S CB 3.240 66.460 63.200 0.033 0.000 1.124 15 S HN 0.106 nan 8.310 nan 0.000 0.465 16 K N 0.653 121.068 120.400 0.026 0.000 2.581 16 K HA 0.607 4.927 4.320 0.000 0.000 0.249 16 K C -1.724 174.886 176.600 0.016 0.000 0.966 16 K CA -0.030 56.266 56.287 0.016 0.000 0.811 16 K CB 1.589 34.092 32.500 0.006 0.000 1.223 16 K HN 0.821 nan 8.250 nan 0.000 0.438 17 E N 3.144 123.354 120.200 0.018 0.000 2.366 17 E HA 0.271 4.621 4.350 0.000 0.000 0.278 17 E C -0.428 176.179 176.600 0.012 0.000 0.923 17 E CA -0.941 55.471 56.400 0.020 0.000 0.761 17 E CB 1.864 31.586 29.700 0.036 0.000 1.231 17 E HN 0.579 nan 8.360 nan 0.000 0.443 18 K N 0.713 121.118 120.400 0.008 0.000 2.389 18 K HA -0.355 3.965 4.320 0.000 0.000 0.213 18 K C 0.233 176.827 176.600 -0.010 0.000 0.693 18 K CA 2.788 59.076 56.287 0.001 0.000 1.077 18 K CB -0.474 32.030 32.500 0.007 0.000 0.677 18 K HN 0.538 nan 8.250 nan 0.000 0.793 19 N N -0.097 118.593 118.700 -0.016 0.000 2.480 19 N HA 0.134 4.874 4.740 0.000 0.000 0.281 19 N C -1.434 174.032 175.510 -0.075 0.000 1.381 19 N CA -0.144 52.884 53.050 -0.037 0.000 0.903 19 N CB 1.249 39.719 38.487 -0.029 0.000 1.274 19 N HN 0.299 nan 8.380 nan 0.000 0.505 20 S N -0.149 115.504 115.700 -0.078 0.000 2.556 20 S HA 0.677 5.147 4.470 0.000 0.000 0.271 20 S C -1.112 173.419 174.600 -0.116 0.000 1.135 20 S CA -0.784 57.316 58.200 -0.167 0.000 0.858 20 S CB 2.134 65.257 63.200 -0.128 0.000 1.114 20 S HN 0.142 nan 8.310 nan 0.000 0.468 21 I N 0.835 121.299 120.570 -0.177 0.000 2.913 21 I HA 0.644 4.814 4.170 0.000 0.000 0.302 21 I C -1.590 174.512 176.117 -0.024 0.000 1.246 21 I CA -0.327 60.933 61.300 -0.067 0.000 1.010 21 I CB 2.417 40.381 38.000 -0.060 0.000 1.259 21 I HN 0.855 nan 8.210 nan 0.000 0.434 22 T N 5.329 119.920 114.554 0.062 0.000 2.841 22 T HA 0.576 4.926 4.350 0.000 0.000 0.285 22 T C -1.119 173.628 174.700 0.078 0.000 0.991 22 T CA -0.421 61.750 62.100 0.118 0.000 0.966 22 T CB 1.686 70.652 68.868 0.164 0.000 0.962 22 T HN 0.250 nan 8.240 nan 0.000 0.438 23 V N 2.796 122.757 119.914 0.079 0.000 2.531 23 V HA 0.416 4.536 4.120 0.000 0.000 0.301 23 V C 0.067 176.225 176.094 0.107 0.000 1.034 23 V CA -1.013 61.330 62.300 0.072 0.000 0.865 23 V CB 1.899 33.747 31.823 0.041 0.000 0.995 23 V HN 0.893 nan 8.190 nan 0.000 0.424 24 E N 5.099 125.363 120.200 0.108 0.000 2.290 24 E HA 0.305 4.655 4.350 0.000 0.000 0.277 24 E C -0.910 175.777 176.600 0.144 0.000 1.035 24 E CA -0.601 55.876 56.400 0.129 0.000 0.873 24 E CB 0.696 30.460 29.700 0.108 0.000 1.029 24 E HN 0.475 nan 8.360 nan 0.000 0.419 25 M N 5.890 125.594 119.600 0.173 0.000 2.066 25 M HA 0.373 4.853 4.480 0.000 0.000 0.340 25 M C -0.580 175.883 176.300 0.271 0.000 1.053 25 M CA -0.514 54.921 55.300 0.225 0.000 0.983 25 M CB 0.555 33.245 32.600 0.150 0.000 1.520 25 M HN 0.453 nan 8.290 nan 0.000 0.428 26 I N 3.623 124.376 120.570 0.304 0.000 2.339 26 I HA 0.263 4.433 4.170 0.000 0.000 0.290 26 I C 0.217 176.356 176.117 0.037 0.000 0.994 26 I CA -0.345 61.041 61.300 0.143 0.000 1.191 26 I CB 0.853 38.901 38.000 0.080 0.000 1.343 26 I HN 0.801 nan 8.210 nan 0.000 0.458 27 N N 3.342 122.047 118.700 0.008 0.000 2.754 27 N HA -0.234 4.506 4.740 0.000 0.000 0.248 27 N C -1.134 174.268 175.510 -0.179 0.000 1.093 27 N CA 0.348 53.349 53.050 -0.082 0.000 0.699 27 N CB -1.132 37.280 38.487 -0.125 0.000 1.016 27 N HN 0.461 nan 8.380 nan 0.000 0.552 28 Y N 0.635 120.926 120.300 -0.014 0.000 2.387 28 Y HA 0.240 4.790 4.550 0.000 0.000 0.330 28 Y C 0.777 176.656 175.900 -0.035 0.000 1.133 28 Y CA -0.750 57.339 58.100 -0.018 0.000 1.152 28 Y CB 0.919 39.374 38.460 -0.008 0.000 1.215 28 Y HN 0.051 nan 8.280 nan 0.000 0.466 29 D N 1.263 121.744 120.400 0.135 0.000 2.425 29 D HA -0.018 4.622 4.640 0.000 0.000 0.247 29 D C 0.659 176.983 176.300 0.040 0.000 1.147 29 D CA 0.123 54.157 54.000 0.057 0.000 0.879 29 D CB 0.778 41.601 40.800 0.039 0.000 1.179 29 D HN 0.431 nan 8.370 nan 0.000 0.456 30 N N 1.914 120.612 118.700 -0.004 0.000 2.223 30 N HA -0.127 4.613 4.740 0.000 0.000 0.185 30 N C 1.383 176.874 175.510 -0.031 0.000 1.016 30 N CA 1.000 54.023 53.050 -0.045 0.000 0.863 30 N CB -0.189 38.264 38.487 -0.058 0.000 0.983 30 N HN 0.488 nan 8.380 nan 0.000 0.429 31 T N 1.697 116.247 114.554 -0.006 0.000 2.746 31 T HA -0.094 4.256 4.350 0.000 0.000 0.267 31 T C 2.028 176.738 174.700 0.017 0.000 1.039 31 T CA 0.617 62.721 62.100 0.006 0.000 1.142 31 T CB -0.310 68.564 68.868 0.010 0.000 0.866 31 T HN 0.213 nan 8.240 nan 0.000 0.444 32 L N 0.628 121.865 121.223 0.023 0.000 2.012 32 L HA -0.087 4.253 4.340 0.000 0.000 0.210 32 L C 2.239 179.124 176.870 0.024 0.000 1.073 32 L CA 1.507 56.366 54.840 0.033 0.000 0.748 32 L CB -0.336 41.768 42.059 0.074 0.000 0.891 32 L HN 0.267 nan 8.230 nan 0.000 0.431 33 L N -0.570 120.652 121.223 -0.002 0.000 2.131 33 L HA -0.221 4.119 4.340 0.000 0.000 0.210 33 L C 2.801 179.729 176.870 0.096 0.000 1.092 33 L CA 1.362 56.199 54.840 -0.005 0.000 0.759 33 L CB -0.552 41.354 42.059 -0.254 0.000 0.903 33 L HN 0.332 nan 8.230 nan 0.000 0.435 34 R N 0.146 120.669 120.500 0.038 0.000 2.073 34 R HA -0.146 4.195 4.340 0.000 0.000 0.229 34 R C 2.513 178.867 176.300 0.091 0.000 1.120 34 R CA 1.863 58.011 56.100 0.079 0.000 0.967 34 R CB -0.228 30.092 30.300 0.032 0.000 0.862 34 R HN 0.461 nan 8.270 nan 0.000 0.436 35 T N -0.264 114.332 114.554 0.070 0.000 2.788 35 T HA -0.171 4.179 4.350 0.000 0.000 0.268 35 T C 1.846 176.587 174.700 0.070 0.000 1.044 35 T CA 1.190 63.333 62.100 0.072 0.000 1.139 35 T CB -0.350 68.567 68.868 0.082 0.000 0.867 35 T HN 0.221 nan 8.240 nan 0.000 0.454 36 L N 2.535 123.802 121.223 0.073 0.000 1.994 36 L HA 0.004 4.344 4.340 0.000 0.000 0.208 36 L C 2.774 179.667 176.870 0.039 0.000 1.071 36 L CA 2.130 57.001 54.840 0.052 0.000 0.745 36 L CB -0.915 41.172 42.059 0.047 0.000 0.892 36 L HN 0.358 nan 8.230 nan 0.000 0.431 37 V N -2.562 117.398 119.914 0.076 0.000 2.427 37 V HA -0.227 3.893 4.120 0.000 0.000 0.248 37 V C 2.394 178.496 176.094 0.013 0.000 1.051 37 V CA 1.857 64.163 62.300 0.010 0.000 1.048 37 V CB -1.273 30.550 31.823 0.000 0.000 0.666 37 V HN 0.681 nan 8.190 nan 0.000 0.456 38 E N 0.707 120.931 120.200 0.040 0.000 2.097 38 E HA -0.353 3.997 4.350 0.000 0.000 0.196 38 E C 2.203 178.813 176.600 0.015 0.000 1.000 38 E CA 2.107 58.524 56.400 0.028 0.000 0.804 38 E CB -0.079 29.644 29.700 0.038 0.000 0.740 38 E HN 0.764 nan 8.360 nan 0.000 0.454 39 E N 0.614 120.825 120.200 0.018 0.000 2.046 39 E HA -0.110 4.240 4.350 0.000 0.000 0.190 39 E C 2.064 178.661 176.600 -0.005 0.000 0.982 39 E CA 1.156 57.562 56.400 0.011 0.000 0.800 39 E CB -0.246 29.467 29.700 0.020 0.000 0.756 39 E HN 0.378 nan 8.360 nan 0.000 0.449 40 I N 0.473 121.033 120.570 -0.016 0.000 2.335 40 I HA -0.268 3.902 4.170 0.000 0.000 0.251 40 I C 2.012 178.111 176.117 -0.030 0.000 1.129 40 I CA 0.915 62.195 61.300 -0.033 0.000 1.402 40 I CB -0.262 37.703 38.000 -0.058 0.000 1.069 40 I HN 0.166 nan 8.210 nan 0.000 0.424 41 L N 0.336 121.546 121.223 -0.022 0.000 2.551 41 L HA -0.106 4.234 4.340 0.000 0.000 0.228 41 L C 2.133 178.995 176.870 -0.012 0.000 1.153 41 L CA 0.819 55.649 54.840 -0.017 0.000 0.851 41 L CB -0.369 41.684 42.059 -0.011 0.000 0.959 41 L HN 0.195 nan 8.230 nan 0.000 0.451 42 K N -0.685 119.709 120.400 -0.011 0.000 2.366 42 K HA -0.049 4.271 4.320 0.000 0.000 0.198 42 K C 0.487 177.079 176.600 -0.013 0.000 1.044 42 K CA 0.101 56.382 56.287 -0.010 0.000 0.973 42 K CB 0.060 32.555 32.500 -0.008 0.000 0.767 42 K HN 0.080 nan 8.250 nan 0.000 0.475 43 D N 1.450 121.840 120.400 -0.017 0.000 2.343 43 D HA -0.031 4.609 4.640 0.000 0.000 0.255 43 D C 0.282 176.571 176.300 -0.018 0.000 1.187 43 D CA 0.061 54.050 54.000 -0.019 0.000 0.875 43 D CB 0.972 41.758 40.800 -0.024 0.000 1.136 43 D HN -0.031 nan 8.370 nan 0.000 0.469 44 D N 2.705 123.096 120.400 -0.015 0.000 2.265 44 D HA -0.159 4.481 4.640 0.000 0.000 0.208 44 D C 1.187 177.478 176.300 -0.015 0.000 0.977 44 D CA 1.038 55.030 54.000 -0.013 0.000 0.871 44 D CB 0.271 41.064 40.800 -0.011 0.000 0.925 44 D HN 0.627 nan 8.370 nan 0.000 0.485 45 Q N -0.174 119.615 119.800 -0.019 0.000 2.403 45 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 45 Q C -0.116 175.867 176.000 -0.029 0.000 0.932 45 Q CA 0.015 55.805 55.803 -0.022 0.000 0.945 45 Q CB 1.237 29.961 28.738 -0.024 0.000 1.045 45 Q HN 0.042 nan 8.270 nan 0.000 0.511 46 V N 1.600 121.496 119.914 -0.030 0.000 2.407 46 V HA 0.035 4.155 4.120 0.000 0.000 0.278 46 V C 0.391 176.469 176.094 -0.027 0.000 1.037 46 V CA -0.090 62.187 62.300 -0.039 0.000 0.900 46 V CB 1.591 33.386 31.823 -0.046 0.000 0.983 46 V HN 0.132 nan 8.190 nan 0.000 0.459 47 D N 2.792 123.176 120.400 -0.026 0.000 2.201 47 D HA 0.075 4.715 4.640 0.000 0.000 0.209 47 D C 0.716 177.023 176.300 0.012 0.000 0.961 47 D CA 0.888 54.886 54.000 -0.004 0.000 0.861 47 D CB 0.842 41.644 40.800 0.004 0.000 0.997 47 D HN 0.704 nan 8.370 nan 0.000 0.486 48 E N -0.634 119.567 120.200 0.002 0.000 2.366 48 E HA 0.569 4.919 4.350 0.000 0.000 0.278 48 E C -1.970 174.618 176.600 -0.019 0.000 0.923 48 E CA -0.779 55.645 56.400 0.039 0.000 0.761 48 E CB 2.364 32.163 29.700 0.164 0.000 1.231 48 E HN -0.070 nan 8.360 nan 0.000 0.443 49 A N 4.061 126.874 122.820 -0.012 0.000 2.466 49 A HA 0.712 5.032 4.320 0.000 0.000 0.284 49 A C -0.998 176.535 177.584 -0.086 0.000 1.049 49 A CA -0.616 51.376 52.037 -0.075 0.000 0.760 49 A CB 0.964 19.900 19.000 -0.107 0.000 1.274 49 A HN 0.731 nan 8.150 nan 0.000 0.412 50 R N 0.701 121.125 120.500 -0.127 0.000 2.741 50 R HA 0.642 4.982 4.340 0.000 0.000 0.274 50 R C -1.859 174.209 176.300 -0.386 0.000 1.029 50 R CA -0.893 55.071 56.100 -0.226 0.000 0.880 50 R CB 0.674 30.860 30.300 -0.190 0.000 1.264 50 R HN 0.437 nan 8.270 nan 0.000 0.465 51 Y N -0.215 119.977 120.300 -0.180 0.000 2.419 51 Y HA 0.544 5.094 4.550 -0.000 0.000 0.328 51 Y C -0.575 175.110 175.900 -0.359 0.000 1.162 51 Y CA -0.346 57.677 58.100 -0.128 0.000 1.174 51 Y CB 1.622 40.047 38.460 -0.058 0.000 1.228 51 Y HN 0.381 nan 8.280 nan 0.000 0.473 52 Y N 1.774 122.182 120.300 0.181 0.000 2.576 52 Y HA 0.708 5.258 4.550 -0.000 0.000 0.346 52 Y C -0.724 175.230 175.900 0.090 0.000 1.018 52 Y CA -1.199 56.953 58.100 0.087 0.000 1.050 52 Y CB 2.353 40.820 38.460 0.011 0.000 1.280 52 Y HN 0.434 nan 8.280 nan 0.000 0.474 53 I N 0.869 121.565 120.570 0.211 0.000 2.787 53 I HA 0.258 4.428 4.170 0.000 0.000 0.294 53 I C -0.316 175.832 176.117 0.051 0.000 1.365 53 I CA -0.468 60.906 61.300 0.124 0.000 1.029 53 I CB 2.128 40.184 38.000 0.094 0.000 1.313 53 I HN 0.657 nan 8.210 nan 0.000 0.431 54 K N 2.850 123.251 120.400 0.001 0.000 2.044 54 K HA 0.064 4.384 4.320 0.000 0.000 0.204 54 K C -0.390 175.975 176.600 -0.392 0.000 1.049 54 K CA 1.102 57.270 56.287 -0.200 0.000 0.945 54 K CB 0.033 32.393 32.500 -0.233 0.000 0.724 54 K HN 0.505 nan 8.250 nan 0.000 0.440 55 H N -0.328 118.764 119.070 0.036 0.000 2.786 55 H HA 0.165 4.721 4.556 0.000 0.000 0.284 55 H C -2.194 173.149 175.328 0.024 0.000 1.104 55 H CA -1.962 54.102 56.048 0.026 0.000 1.339 55 H CB 1.449 31.223 29.762 0.020 0.000 1.427 55 H HN -0.036 nan 8.280 nan 0.000 0.497 56 P HA -0.227 nan 4.420 nan 0.000 0.217 56 P C 1.384 178.716 177.300 0.054 0.000 1.148 56 P CA 1.282 64.416 63.100 0.057 0.000 0.834 56 P CB 0.363 32.083 31.700 0.034 0.000 0.783 57 V N -5.592 114.361 119.914 0.064 0.000 3.660 57 V HA 0.225 4.345 4.120 0.000 0.000 0.276 57 V C 1.553 177.669 176.094 0.037 0.000 1.317 57 V CA 0.645 62.969 62.300 0.040 0.000 1.097 57 V CB -0.642 31.198 31.823 0.029 0.000 0.863 57 V HN -0.006 nan 8.190 nan 0.000 0.438 58 I N -0.416 120.189 120.570 0.058 0.000 3.718 58 I HA 0.301 4.471 4.170 0.000 0.000 0.297 58 I C 0.563 176.703 176.117 0.038 0.000 1.220 58 I CA 0.147 61.463 61.300 0.027 0.000 1.381 58 I CB 0.318 38.307 38.000 -0.018 0.000 1.238 58 I HN 0.219 nan 8.210 nan 0.000 0.448 59 D N 1.328 121.780 120.400 0.087 0.000 2.387 59 D HA 0.222 4.862 4.640 0.000 0.000 0.251 59 D C -0.487 175.857 176.300 0.073 0.000 1.141 59 D CA -0.222 53.834 54.000 0.094 0.000 0.987 59 D CB 0.497 41.396 40.800 0.164 0.000 1.116 59 D HN 0.051 nan 8.370 nan 0.000 0.491 60 N N 0.905 119.651 118.700 0.077 0.000 2.518 60 N HA 0.293 5.033 4.740 0.000 0.000 0.283 60 N C -2.327 173.241 175.510 0.096 0.000 1.119 60 N CA -1.024 52.072 53.050 0.077 0.000 0.983 60 N CB 0.815 39.354 38.487 0.086 0.000 1.139 60 N HN 0.172 nan 8.380 nan 0.000 0.465 61 P HA 0.004 nan 4.420 nan 0.000 0.272 61 P C -1.226 176.207 177.300 0.222 0.000 1.223 61 P CA -0.020 63.152 63.100 0.120 0.000 0.784 61 P CB 0.778 32.462 31.700 -0.027 0.000 0.923 62 Q N 1.333 121.313 119.800 0.299 0.000 2.331 62 Q HA 0.525 4.865 4.340 0.000 0.000 0.267 62 Q C -0.300 175.900 176.000 0.332 0.000 1.006 62 Q CA -0.844 55.129 55.803 0.284 0.000 0.818 62 Q CB 2.370 31.239 28.738 0.218 0.000 1.276 62 Q HN 0.488 nan 8.270 nan 0.000 0.450 63 I N 2.517 123.201 120.570 0.189 0.000 2.428 63 I HA 0.249 4.419 4.170 0.000 0.000 0.289 63 I C -1.380 174.771 176.117 0.058 0.000 1.019 63 I CA -0.592 60.629 61.300 -0.132 0.000 1.351 63 I CB 0.503 38.336 38.000 -0.279 0.000 1.412 63 I HN 0.640 nan 8.210 nan 0.000 0.513 64 Y N 6.991 127.253 120.300 -0.062 0.000 2.341 64 Y HA 0.616 5.166 4.550 -0.000 0.000 0.338 64 Y C -1.448 174.433 175.900 -0.032 0.000 0.965 64 Y CA -0.647 57.470 58.100 0.028 0.000 1.108 64 Y CB 1.497 40.096 38.460 0.231 0.000 1.180 64 Y HN 0.240 nan 8.280 nan 0.000 0.458 65 V N 7.517 127.067 119.914 -0.607 0.000 2.525 65 V HA 0.550 4.670 4.120 0.000 0.000 0.299 65 V C -0.707 175.008 176.094 -0.632 0.000 1.034 65 V CA -0.907 61.100 62.300 -0.489 0.000 0.863 65 V CB 1.703 33.370 31.823 -0.260 0.000 0.999 65 V HN 0.785 nan 8.190 nan 0.000 0.423 66 R N 2.950 123.155 120.500 -0.492 0.000 2.562 66 R HA 0.861 5.201 4.340 0.000 0.000 0.298 66 R C -0.991 175.224 176.300 -0.141 0.000 0.961 66 R CA -0.466 55.458 56.100 -0.294 0.000 0.881 66 R CB 2.133 32.329 30.300 -0.174 0.000 1.159 66 R HN 0.692 nan 8.270 nan 0.000 0.450 67 V N 0.981 120.836 119.914 -0.099 0.000 2.919 67 V HA 0.464 4.584 4.120 0.000 0.000 0.316 67 V C 0.643 176.714 176.094 -0.038 0.000 1.077 67 V CA -0.690 61.571 62.300 -0.064 0.000 0.977 67 V CB 1.992 33.778 31.823 -0.062 0.000 1.039 67 V HN 0.972 nan 8.190 nan 0.000 0.441 68 K N 1.212 121.596 120.400 -0.027 0.000 2.284 68 K HA 0.283 4.603 4.320 0.000 0.000 0.198 68 K C 0.616 177.206 176.600 -0.016 0.000 1.048 68 K CA 0.841 57.118 56.287 -0.017 0.000 0.987 68 K CB 0.266 32.759 32.500 -0.011 0.000 0.800 68 K HN 0.961 nan 8.250 nan 0.000 0.486 69 S N -0.684 115.004 115.700 -0.020 0.000 2.556 69 S HA 0.642 5.112 4.470 0.000 0.000 0.271 69 S C 0.187 174.774 174.600 -0.022 0.000 1.135 69 S CA -0.361 57.828 58.200 -0.018 0.000 0.858 69 S CB 1.857 65.049 63.200 -0.014 0.000 1.114 69 S HN 0.612 nan 8.310 nan 0.000 0.468 70 G N 1.944 110.732 108.800 -0.020 0.000 2.645 70 G HA2 -0.126 3.834 3.960 0.000 0.000 0.239 70 G HA3 -0.126 3.834 3.960 0.000 0.000 0.239 70 G C -0.970 173.914 174.900 -0.026 0.000 1.331 70 G CA -0.164 44.923 45.100 -0.021 0.000 0.890 70 G HN 0.961 nan 8.290 nan 0.000 0.572 71 K N 1.516 121.899 120.400 -0.028 0.000 2.118 71 K HA 0.510 4.830 4.320 0.000 0.000 0.254 71 K C -1.268 175.305 176.600 -0.046 0.000 0.961 71 K CA -1.378 54.889 56.287 -0.033 0.000 0.876 71 K CB 2.282 34.766 32.500 -0.026 0.000 1.077 71 K HN 0.278 nan 8.250 nan 0.000 0.440 72 P HA -0.156 nan 4.420 nan 0.000 0.216 72 P C 0.545 177.803 177.300 -0.070 0.000 1.153 72 P CA 1.387 64.437 63.100 -0.083 0.000 0.844 72 P CB 0.336 31.970 31.700 -0.111 0.000 0.787 73 Q N 0.297 120.066 119.800 -0.052 0.000 2.152 73 Q HA -0.111 4.229 4.340 0.000 0.000 0.206 73 Q C 2.410 178.389 176.000 -0.035 0.000 0.985 73 Q CA 2.047 57.827 55.803 -0.040 0.000 0.863 73 Q CB -1.162 27.560 28.738 -0.026 0.000 0.904 73 Q HN 0.247 nan 8.270 nan 0.000 0.422 74 S N 0.251 115.931 115.700 -0.033 0.000 2.402 74 S HA -0.083 4.387 4.470 0.000 0.000 0.229 74 S C 1.982 176.564 174.600 -0.031 0.000 1.021 74 S CA 0.802 58.986 58.200 -0.027 0.000 0.974 74 S CB -0.311 62.875 63.200 -0.024 0.000 0.800 74 S HN 0.535 nan 8.310 nan 0.000 0.484 75 A N 1.548 124.343 122.820 -0.042 0.000 1.930 75 A HA 0.016 4.337 4.320 0.000 0.000 0.217 75 A C 2.038 179.595 177.584 -0.044 0.000 1.175 75 A CA 0.963 52.973 52.037 -0.045 0.000 0.627 75 A CB -0.617 18.347 19.000 -0.060 0.000 0.815 75 A HN 0.466 nan 8.150 nan 0.000 0.443 76 I N -0.414 120.126 120.570 -0.050 0.000 2.142 76 I HA -0.276 3.894 4.170 0.000 0.000 0.240 76 I C 2.554 178.653 176.117 -0.029 0.000 1.078 76 I CA 1.905 63.177 61.300 -0.047 0.000 1.343 76 I CB -0.309 37.660 38.000 -0.052 0.000 1.046 76 I HN 0.393 nan 8.210 nan 0.000 0.405 77 K N 1.340 121.726 120.400 -0.023 0.000 2.044 77 K HA -0.243 4.077 4.320 0.000 0.000 0.210 77 K C 2.330 178.924 176.600 -0.009 0.000 1.049 77 K CA 1.729 58.009 56.287 -0.012 0.000 0.927 77 K CB -0.107 32.387 32.500 -0.010 0.000 0.713 77 K HN 0.160 nan 8.250 nan 0.000 0.443 78 R N -0.180 120.312 120.500 -0.013 0.000 2.105 78 R HA -0.136 4.204 4.340 0.000 0.000 0.239 78 R C 2.385 178.681 176.300 -0.006 0.000 1.135 78 R CA 1.466 57.559 56.100 -0.010 0.000 0.967 78 R CB -0.336 29.956 30.300 -0.014 0.000 0.861 78 R HN 0.331 nan 8.270 nan 0.000 0.442 79 A N 0.197 123.011 122.820 -0.010 0.000 1.897 79 A HA -0.077 4.243 4.320 0.000 0.000 0.215 79 A C 2.279 179.868 177.584 0.009 0.000 1.181 79 A CA 1.168 53.202 52.037 -0.004 0.000 0.620 79 A CB -0.324 18.669 19.000 -0.013 0.000 0.821 79 A HN 0.124 nan 8.150 nan 0.000 0.443 80 V N -0.005 119.912 119.914 0.006 0.000 2.453 80 V HA -0.208 3.912 4.120 0.000 0.000 0.247 80 V C 2.603 178.715 176.094 0.030 0.000 1.048 80 V CA 1.997 64.307 62.300 0.017 0.000 1.049 80 V CB -0.794 31.034 31.823 0.007 0.000 0.672 80 V HN 0.497 nan 8.190 nan 0.000 0.457 81 R N 0.092 120.604 120.500 0.020 0.000 2.075 81 R HA -0.130 4.210 4.340 0.000 0.000 0.232 81 R C 2.431 178.746 176.300 0.026 0.000 1.126 81 R CA 1.332 57.446 56.100 0.022 0.000 0.963 81 R CB -0.303 30.004 30.300 0.012 0.000 0.858 81 R HN 0.475 nan 8.270 nan 0.000 0.435 82 K N 0.614 121.025 120.400 0.019 0.000 2.063 82 K HA -0.134 4.186 4.320 0.000 0.000 0.208 82 K C 2.134 178.753 176.600 0.031 0.000 1.048 82 K CA 1.261 57.556 56.287 0.014 0.000 0.928 82 K CB -0.152 32.351 32.500 0.005 0.000 0.713 82 K HN 0.138 nan 8.250 nan 0.000 0.442 83 L N 0.426 121.685 121.223 0.061 0.000 2.056 83 L HA -0.165 4.175 4.340 0.000 0.000 0.207 83 L C 2.448 179.434 176.870 0.193 0.000 1.078 83 L CA 0.969 55.885 54.840 0.127 0.000 0.749 83 L CB -0.336 41.806 42.059 0.139 0.000 0.901 83 L HN 0.089 nan 8.230 nan 0.000 0.433 84 S N -0.166 115.613 115.700 0.132 0.000 2.359 84 S HA -0.238 4.232 4.470 0.000 0.000 0.224 84 S C 1.973 176.643 174.600 0.117 0.000 1.035 84 S CA 1.660 59.938 58.200 0.129 0.000 1.018 84 S CB -0.189 63.058 63.200 0.077 0.000 0.876 84 S HN 0.214 nan 8.310 nan 0.000 0.448 85 K N 1.710 122.150 120.400 0.066 0.000 2.097 85 K HA 0.122 4.442 4.320 0.000 0.000 0.205 85 K C 1.893 178.497 176.600 0.007 0.000 1.050 85 K CA 0.964 57.271 56.287 0.033 0.000 0.938 85 K CB -0.735 31.773 32.500 0.012 0.000 0.718 85 K HN 0.292 nan 8.250 nan 0.000 0.442 86 L N -0.278 120.931 121.223 -0.024 0.000 2.012 86 L HA -0.225 4.115 4.340 0.000 0.000 0.210 86 L C 1.811 178.548 176.870 -0.221 0.000 1.073 86 L CA 1.789 56.538 54.840 -0.152 0.000 0.748 86 L CB -0.291 41.629 42.059 -0.232 0.000 0.891 86 L HN 0.277 nan 8.230 nan 0.000 0.431 87 Y N 0.235 120.551 120.300 0.026 0.000 2.314 87 Y HA -0.183 4.368 4.550 0.000 0.000 0.293 87 Y C 2.531 178.457 175.900 0.044 0.000 1.129 87 Y CA 1.115 59.241 58.100 0.043 0.000 1.201 87 Y CB -0.173 38.316 38.460 0.047 0.000 0.999 87 Y HN 0.270 nan 8.280 nan 0.000 0.541 88 E N 0.023 120.314 120.200 0.152 0.000 2.077 88 E HA -0.199 4.151 4.350 0.000 0.000 0.193 88 E C 1.505 178.136 176.600 0.053 0.000 0.989 88 E CA 1.458 57.915 56.400 0.095 0.000 0.800 88 E CB -0.101 29.640 29.700 0.069 0.000 0.746 88 E HN 0.418 nan 8.360 nan 0.000 0.452 89 D N 0.543 120.949 120.400 0.011 0.000 2.117 89 D HA -0.127 4.513 4.640 0.000 0.000 0.198 89 D C 1.924 178.197 176.300 -0.045 0.000 0.982 89 D CA 0.481 54.466 54.000 -0.026 0.000 0.828 89 D CB -0.247 40.521 40.800 -0.053 0.000 0.967 89 D HN 0.031 nan 8.370 nan 0.000 0.464 90 L N 1.068 122.261 121.223 -0.050 0.000 2.043 90 L HA -0.086 4.254 4.340 0.000 0.000 0.212 90 L C 2.195 179.112 176.870 0.078 0.000 1.075 90 L CA 2.121 56.933 54.840 -0.046 0.000 0.752 90 L CB -0.990 41.072 42.059 0.005 0.000 0.891 90 L HN 0.082 nan 8.230 nan 0.000 0.432 91 G N -2.249 106.636 108.800 0.143 0.000 2.421 91 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 91 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 91 G C 1.453 176.411 174.900 0.097 0.000 1.171 91 G CA 1.207 46.408 45.100 0.167 0.000 0.775 91 G HN 0.436 nan 8.290 nan 0.000 0.543 92 T N 0.847 115.426 114.554 0.042 0.000 2.746 92 T HA -0.136 4.214 4.350 0.000 0.000 0.267 92 T C 2.466 177.143 174.700 -0.038 0.000 1.039 92 T CA 1.647 63.753 62.100 0.009 0.000 1.142 92 T CB -0.215 68.650 68.868 -0.005 0.000 0.866 92 T HN 0.395 nan 8.240 nan 0.000 0.444 93 Q N -0.265 119.476 119.800 -0.099 0.000 2.050 93 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 93 Q C 2.065 177.896 176.000 -0.282 0.000 0.980 93 Q CA 1.345 57.024 55.803 -0.206 0.000 0.840 93 Q CB -0.298 28.259 28.738 -0.303 0.000 0.898 93 Q HN 0.442 nan 8.270 nan 0.000 0.424 94 F N 1.027 120.810 119.950 -0.278 0.000 2.134 94 F HA -0.206 4.321 4.527 0.000 0.000 0.299 94 F C 2.584 178.002 175.800 -0.637 0.000 1.097 94 F CA 1.514 59.142 58.000 -0.620 0.000 1.264 94 F CB -0.394 38.282 39.000 -0.540 0.000 1.001 94 F HN 0.129 nan 8.300 nan 0.000 0.479 95 Q N 0.448 120.230 119.800 -0.030 0.000 2.084 95 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 95 Q C 2.118 178.152 176.000 0.057 0.000 0.978 95 Q CA 1.687 57.539 55.803 0.082 0.000 0.844 95 Q CB -0.037 28.762 28.738 0.102 0.000 0.898 95 Q HN 0.342 nan 8.270 nan 0.000 0.426 96 K N -0.046 120.351 120.400 -0.004 0.000 2.057 96 K HA -0.194 4.126 4.320 0.000 0.000 0.206 96 K C 2.033 178.644 176.600 0.018 0.000 1.050 96 K CA 1.397 57.690 56.287 0.010 0.000 0.935 96 K CB -0.017 32.472 32.500 -0.019 0.000 0.715 96 K HN 0.141 nan 8.250 nan 0.000 0.439 97 E N 0.619 120.780 120.200 -0.064 0.000 2.072 97 E HA -0.144 4.206 4.350 0.000 0.000 0.191 97 E C 1.607 178.310 176.600 0.171 0.000 0.985 97 E CA 1.264 57.654 56.400 -0.016 0.000 0.801 97 E CB -0.121 29.494 29.700 -0.142 0.000 0.750 97 E HN 0.107 nan 8.360 nan 0.000 0.452 98 F N 1.236 121.284 119.950 0.163 0.000 2.134 98 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 98 F C 2.386 178.286 175.800 0.165 0.000 1.097 98 F CA 1.235 59.337 58.000 0.169 0.000 1.264 98 F CB -1.101 37.979 39.000 0.133 0.000 1.001 98 F HN 0.155 nan 8.300 nan 0.000 0.479 99 Q N -0.319 119.660 119.800 0.299 0.000 2.096 99 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 99 Q C 2.438 178.538 176.000 0.167 0.000 0.982 99 Q CA 1.765 57.683 55.803 0.191 0.000 0.850 99 Q CB -0.252 28.562 28.738 0.128 0.000 0.901 99 Q HN 0.338 nan 8.270 nan 0.000 0.422 100 R N -0.461 120.139 120.500 0.167 0.000 2.062 100 R HA -0.176 4.164 4.340 0.000 0.000 0.229 100 R C 2.183 178.585 176.300 0.171 0.000 1.128 100 R CA 1.280 57.460 56.100 0.134 0.000 0.960 100 R CB -0.333 30.033 30.300 0.110 0.000 0.855 100 R HN 0.297 nan 8.270 nan 0.000 0.432 101 Y N 1.413 121.801 120.300 0.148 0.000 2.165 101 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 101 Y C 2.314 178.335 175.900 0.202 0.000 1.155 101 Y CA 1.888 60.099 58.100 0.185 0.000 1.164 101 Y CB 0.026 38.625 38.460 0.232 0.000 0.978 101 Y HN 0.128 nan 8.280 nan 0.000 0.513 102 E N -0.362 119.986 120.200 0.247 0.000 2.152 102 E HA -0.132 4.218 4.350 0.000 0.000 0.192 102 E C 2.289 178.922 176.600 0.056 0.000 0.983 102 E CA 1.108 57.591 56.400 0.139 0.000 0.818 102 E CB -0.030 29.769 29.700 0.166 0.000 0.758 102 E HN 0.468 nan 8.360 nan 0.000 0.467 103 S N 1.340 117.073 115.700 0.055 0.000 2.368 103 S HA -0.149 4.321 4.470 0.000 0.000 0.225 103 S C 1.419 175.999 174.600 -0.033 0.000 1.030 103 S CA 1.300 59.512 58.200 0.019 0.000 0.999 103 S CB -0.172 63.046 63.200 0.029 0.000 0.844 103 S HN 0.289 nan 8.310 nan 0.000 0.459 104 D N 0.316 120.668 120.400 -0.080 0.000 2.097 104 D HA -0.015 4.625 4.640 0.000 0.000 0.195 104 D C 0.859 176.991 176.300 -0.281 0.000 0.989 104 D CA 1.143 55.032 54.000 -0.185 0.000 0.827 104 D CB -0.348 40.308 40.800 -0.239 0.000 0.966 104 D HN 0.461 nan 8.370 nan 0.000 0.456 105 H N 0.000 118.920 119.070 -0.251 0.000 2.539 105 H HA 0.000 4.556 4.556 0.000 0.000 0.296 105 H CA 0.000 55.928 56.048 -0.201 0.000 1.023 105 H CB 0.000 29.596 29.762 -0.276 0.000 1.292 105 H HN 0.000 nan 8.280 nan 0.000 0.496