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_A 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 18.976 19.000 -0.041 0.000 0.831 8 E N 1.390 121.548 120.200 -0.071 0.000 2.404 8 E HA 0.484 4.834 4.350 -0.000 0.000 0.261 8 E C 0.005 176.512 176.600 -0.154 0.000 1.074 8 E CA -0.020 56.322 56.400 -0.098 0.000 0.917 8 E CB 0.491 30.150 29.700 -0.068 0.000 0.965 8 E HN 0.414 nan 8.360 nan 0.000 0.433 9 S N 1.466 117.009 115.700 -0.263 0.000 2.564 9 S HA 0.342 4.812 4.470 -0.000 0.000 0.278 9 S C -0.292 174.153 174.600 -0.258 0.000 1.333 9 S CA -0.113 57.793 58.200 -0.491 0.000 1.048 9 S CB 0.514 63.070 63.200 -1.073 0.000 0.900 9 S HN 0.667 nan 8.310 nan 0.000 0.505 10 S N 1.121 116.752 115.700 -0.116 0.000 2.688 10 S HA 0.853 5.323 4.470 -0.000 0.000 0.275 10 S C -1.426 173.316 174.600 0.238 0.000 1.175 10 S CA -1.088 57.155 58.200 0.072 0.000 0.818 10 S CB 0.839 64.059 63.200 0.034 0.000 1.157 10 S HN 0.791 nan 8.310 nan 0.000 0.482 11 L N -2.340 118.993 121.223 0.183 0.000 2.582 11 L HA 0.839 5.179 4.340 -0.000 0.000 0.257 11 L C -1.042 175.888 176.870 0.100 0.000 0.974 11 L CA -0.842 54.099 54.840 0.167 0.000 0.851 11 L CB 1.788 43.952 42.059 0.174 0.000 1.424 11 L HN 0.881 nan 8.230 nan 0.000 0.412 12 R N 0.959 121.510 120.500 0.085 0.000 2.522 12 R HA 0.674 5.014 4.340 -0.000 0.000 0.283 12 R C -1.446 174.888 176.300 0.056 0.000 1.074 12 R CA -0.900 55.238 56.100 0.063 0.000 0.925 12 R CB 2.646 32.982 30.300 0.061 0.000 1.205 12 R HN 0.626 nan 8.270 nan 0.000 0.436 13 V N 5.505 125.445 119.914 0.043 0.000 2.599 13 V HA -0.042 4.078 4.120 -0.000 0.000 0.300 13 V C 1.258 177.377 176.094 0.041 0.000 1.034 13 V CA 0.599 62.921 62.300 0.037 0.000 1.115 13 V CB 0.761 32.599 31.823 0.026 0.000 0.934 13 V HN 0.703 nan 8.190 nan 0.000 0.485 14 I N 2.808 123.406 120.570 0.046 0.000 3.194 14 I HA 0.150 4.320 4.170 -0.000 0.000 0.271 14 I C 0.906 177.044 176.117 0.035 0.000 1.150 14 I CA 0.889 62.215 61.300 0.044 0.000 1.440 14 I CB 0.283 38.316 38.000 0.055 0.000 1.276 14 I HN 0.776 nan 8.210 nan 0.000 0.457 15 S N 0.618 116.341 115.700 0.039 0.000 2.596 15 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 15 S C -0.826 173.794 174.600 0.032 0.000 1.155 15 S CA -0.816 57.403 58.200 0.032 0.000 0.827 15 S CB 3.188 66.406 63.200 0.029 0.000 1.130 15 S HN 0.089 nan 8.310 nan 0.000 0.467 16 K N 0.226 120.640 120.400 0.023 0.000 2.535 16 K HA 0.615 4.935 4.320 -0.000 0.000 0.251 16 K C -2.006 174.602 176.600 0.013 0.000 0.942 16 K CA -0.114 56.180 56.287 0.013 0.000 0.798 16 K CB 1.711 34.213 32.500 0.004 0.000 1.267 16 K HN 0.811 nan 8.250 nan 0.000 0.434 17 E N 3.356 123.563 120.200 0.012 0.000 2.321 17 E HA 0.162 4.511 4.350 -0.000 0.000 0.281 17 E C -0.544 176.059 176.600 0.005 0.000 0.910 17 E CA -0.819 55.590 56.400 0.015 0.000 0.770 17 E CB 2.009 31.728 29.700 0.033 0.000 1.225 17 E HN 0.698 nan 8.360 nan 0.000 0.417 18 K N 2.104 122.504 120.400 0.001 0.000 2.384 18 K HA -0.354 3.966 4.320 -0.000 0.000 0.197 18 K C 0.450 177.040 176.600 -0.016 0.000 0.769 18 K CA 2.636 58.920 56.287 -0.005 0.000 1.051 18 K CB -0.210 32.289 32.500 -0.002 0.000 1.156 18 K HN 0.473 nan 8.250 nan 0.000 0.594 19 N N 0.012 118.700 118.700 -0.020 0.000 2.338 19 N HA 0.079 4.819 4.740 -0.000 0.000 0.251 19 N C -0.966 174.497 175.510 -0.079 0.000 1.199 19 N CA 0.455 53.480 53.050 -0.040 0.000 0.879 19 N CB 1.258 39.727 38.487 -0.030 0.000 1.159 19 N HN 0.357 nan 8.380 nan 0.000 0.514 20 S N -0.310 115.341 115.700 -0.082 0.000 2.564 20 S HA 0.661 5.131 4.470 -0.000 0.000 0.274 20 S C -1.176 173.351 174.600 -0.121 0.000 1.124 20 S CA -0.687 57.411 58.200 -0.169 0.000 0.869 20 S CB 2.424 65.557 63.200 -0.112 0.000 1.105 20 S HN -0.043 nan 8.310 nan 0.000 0.472 21 I N 1.534 121.993 120.570 -0.185 0.000 2.894 21 I HA 0.603 4.773 4.170 -0.000 0.000 0.302 21 I C -1.289 174.807 176.117 -0.036 0.000 1.188 21 I CA -0.231 61.023 61.300 -0.077 0.000 1.014 21 I CB 2.398 40.357 38.000 -0.068 0.000 1.242 21 I HN 0.951 nan 8.210 nan 0.000 0.430 22 T N 5.403 119.989 114.554 0.053 0.000 2.840 22 T HA 0.608 4.958 4.350 -0.000 0.000 0.287 22 T C -0.788 173.955 174.700 0.072 0.000 0.991 22 T CA -0.421 61.745 62.100 0.110 0.000 0.964 22 T CB 1.813 70.776 68.868 0.158 0.000 0.954 22 T HN 0.268 nan 8.240 nan 0.000 0.438 23 V N 2.794 122.751 119.914 0.070 0.000 2.531 23 V HA 0.412 4.532 4.120 -0.000 0.000 0.301 23 V C 0.116 176.270 176.094 0.099 0.000 1.034 23 V CA -1.014 61.324 62.300 0.065 0.000 0.865 23 V CB 1.866 33.709 31.823 0.034 0.000 0.995 23 V HN 0.889 nan 8.190 nan 0.000 0.424 24 E N 5.223 125.484 120.200 0.103 0.000 2.257 24 E HA 0.279 4.629 4.350 -0.000 0.000 0.278 24 E C -0.875 175.809 176.600 0.139 0.000 1.049 24 E CA -0.586 55.888 56.400 0.124 0.000 0.876 24 E CB 0.644 30.407 29.700 0.105 0.000 1.035 24 E HN 0.480 nan 8.360 nan 0.000 0.419 25 M N 5.938 125.638 119.600 0.167 0.000 2.088 25 M HA 0.376 4.856 4.480 -0.000 0.000 0.346 25 M C -0.513 175.950 176.300 0.271 0.000 1.111 25 M CA -0.502 54.927 55.300 0.215 0.000 1.017 25 M CB 0.513 33.195 32.600 0.137 0.000 1.568 25 M HN 0.433 nan 8.290 nan 0.000 0.445 26 I N 3.528 124.290 120.570 0.320 0.000 2.362 26 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 26 I C 0.166 176.310 176.117 0.045 0.000 0.994 26 I CA -0.409 60.983 61.300 0.153 0.000 1.158 26 I CB 1.024 39.076 38.000 0.088 0.000 1.315 26 I HN 0.800 nan 8.210 nan 0.000 0.451 27 N N 3.142 121.847 118.700 0.010 0.000 2.735 27 N HA -0.241 4.499 4.740 -0.000 0.000 0.248 27 N C -1.110 174.287 175.510 -0.189 0.000 1.083 27 N CA 0.404 53.403 53.050 -0.085 0.000 0.703 27 N CB -1.222 37.187 38.487 -0.130 0.000 1.005 27 N HN 0.462 nan 8.380 nan 0.000 0.550 28 Y N 0.557 120.850 120.300 -0.012 0.000 2.352 28 Y HA 0.230 4.780 4.550 -0.000 0.000 0.326 28 Y C 0.952 176.831 175.900 -0.035 0.000 1.166 28 Y CA -0.654 57.436 58.100 -0.017 0.000 1.182 28 Y CB 0.740 39.196 38.460 -0.007 0.000 1.216 28 Y HN 0.005 nan 8.280 nan 0.000 0.474 29 D N 1.688 122.165 120.400 0.129 0.000 2.455 29 D HA -0.068 4.572 4.640 -0.000 0.000 0.241 29 D C 0.624 176.947 176.300 0.038 0.000 1.138 29 D CA 0.415 54.447 54.000 0.053 0.000 0.877 29 D CB 0.835 41.656 40.800 0.035 0.000 1.187 29 D HN 0.627 nan 8.370 nan 0.000 0.451 30 N N 1.120 119.816 118.700 -0.007 0.000 2.205 30 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 30 N C 1.500 176.989 175.510 -0.034 0.000 1.015 30 N CA 1.113 54.134 53.050 -0.049 0.000 0.862 30 N CB 0.017 38.469 38.487 -0.058 0.000 0.986 30 N HN 0.389 nan 8.380 nan 0.000 0.429 31 T N 0.921 115.470 114.554 -0.008 0.000 2.746 31 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 31 T C 1.963 176.673 174.700 0.016 0.000 1.039 31 T CA 0.691 62.793 62.100 0.005 0.000 1.142 31 T CB -0.311 68.561 68.868 0.008 0.000 0.866 31 T HN 0.225 nan 8.240 nan 0.000 0.444 32 L N 0.570 121.807 121.223 0.023 0.000 2.017 32 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 32 L C 2.208 179.095 176.870 0.027 0.000 1.073 32 L CA 1.450 56.310 54.840 0.034 0.000 0.745 32 L CB -0.304 41.801 42.059 0.078 0.000 0.894 32 L HN 0.259 nan 8.230 nan 0.000 0.432 33 L N -0.586 120.638 121.223 0.002 0.000 2.093 33 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 33 L C 2.793 179.721 176.870 0.097 0.000 1.085 33 L CA 1.241 56.083 54.840 0.003 0.000 0.755 33 L CB -0.566 41.351 42.059 -0.237 0.000 0.904 33 L HN 0.319 nan 8.230 nan 0.000 0.435 34 R N 0.297 120.817 120.500 0.032 0.000 2.066 34 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 34 R C 2.509 178.863 176.300 0.090 0.000 1.131 34 R CA 2.048 58.193 56.100 0.075 0.000 0.955 34 R CB -0.288 30.030 30.300 0.029 0.000 0.851 34 R HN 0.474 nan 8.270 nan 0.000 0.432 35 T N -0.219 114.376 114.554 0.070 0.000 2.788 35 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 35 T C 1.857 176.600 174.700 0.071 0.000 1.044 35 T CA 1.198 63.342 62.100 0.073 0.000 1.139 35 T CB -0.399 68.519 68.868 0.083 0.000 0.867 35 T HN 0.223 nan 8.240 nan 0.000 0.454 36 L N 2.575 123.843 121.223 0.074 0.000 1.989 36 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 36 L C 2.775 179.670 176.870 0.042 0.000 1.071 36 L CA 2.170 57.043 54.840 0.054 0.000 0.749 36 L CB -0.950 41.140 42.059 0.051 0.000 0.890 36 L HN 0.373 nan 8.230 nan 0.000 0.431 37 V N -3.243 116.721 119.914 0.083 0.000 2.427 37 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 37 V C 2.305 178.410 176.094 0.017 0.000 1.051 37 V CA 1.722 64.032 62.300 0.017 0.000 1.048 37 V CB -1.215 30.623 31.823 0.025 0.000 0.666 37 V HN 0.522 nan 8.190 nan 0.000 0.456 38 E N 0.418 120.644 120.200 0.043 0.000 2.118 38 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 38 E C 2.209 178.819 176.600 0.018 0.000 0.992 38 E CA 1.751 58.169 56.400 0.029 0.000 0.804 38 E CB -0.141 29.582 29.700 0.038 0.000 0.741 38 E HN 0.764 nan 8.360 nan 0.000 0.458 39 E N 0.696 120.909 120.200 0.021 0.000 2.047 39 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 39 E C 1.814 178.412 176.600 -0.003 0.000 0.987 39 E CA 0.981 57.389 56.400 0.013 0.000 0.799 39 E CB -0.135 29.579 29.700 0.023 0.000 0.752 39 E HN 0.238 nan 8.360 nan 0.000 0.449 40 I N 0.482 121.045 120.570 -0.013 0.000 2.248 40 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 40 I C 2.117 178.218 176.117 -0.028 0.000 1.107 40 I CA 0.917 62.199 61.300 -0.030 0.000 1.373 40 I CB -0.286 37.681 38.000 -0.055 0.000 1.055 40 I HN 0.164 nan 8.210 nan 0.000 0.418 41 L N 0.392 121.604 121.223 -0.020 0.000 2.456 41 L HA -0.142 4.198 4.340 -0.000 0.000 0.224 41 L C 2.200 179.064 176.870 -0.011 0.000 1.148 41 L CA 0.984 55.815 54.840 -0.016 0.000 0.825 41 L CB -0.407 41.647 42.059 -0.008 0.000 0.937 41 L HN 0.223 nan 8.230 nan 0.000 0.450 42 K N -0.696 119.698 120.400 -0.010 0.000 2.366 42 K HA -0.056 4.264 4.320 -0.000 0.000 0.198 42 K C 0.486 177.079 176.600 -0.012 0.000 1.044 42 K CA 0.101 56.383 56.287 -0.009 0.000 0.973 42 K CB 0.055 32.551 32.500 -0.007 0.000 0.767 42 K HN 0.090 nan 8.250 nan 0.000 0.475 43 D N 1.476 121.867 120.400 -0.015 0.000 2.317 43 D HA -0.022 4.618 4.640 -0.000 0.000 0.252 43 D C 0.249 176.539 176.300 -0.017 0.000 1.174 43 D CA 0.075 54.065 54.000 -0.018 0.000 0.866 43 D CB 0.906 41.692 40.800 -0.023 0.000 1.127 43 D HN 0.014 nan 8.370 nan 0.000 0.467 44 D N 2.751 123.142 120.400 -0.015 0.000 2.310 44 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 44 D C 0.937 177.228 176.300 -0.015 0.000 0.965 44 D CA 0.734 54.726 54.000 -0.013 0.000 0.879 44 D CB 0.413 41.206 40.800 -0.011 0.000 0.921 44 D HN 0.630 nan 8.370 nan 0.000 0.510 45 Q N 0.284 120.073 119.800 -0.018 0.000 2.403 45 Q HA 0.097 4.437 4.340 -0.000 0.000 0.203 45 Q C -0.010 175.973 176.000 -0.028 0.000 0.932 45 Q CA 0.047 55.837 55.803 -0.021 0.000 0.945 45 Q CB 1.286 30.010 28.738 -0.023 0.000 1.045 45 Q HN 0.027 nan 8.270 nan 0.000 0.511 46 V N 1.087 120.983 119.914 -0.029 0.000 2.394 46 V HA 0.038 4.158 4.120 -0.000 0.000 0.282 46 V C 0.231 176.310 176.094 -0.025 0.000 1.031 46 V CA -0.019 62.259 62.300 -0.038 0.000 0.881 46 V CB 1.646 33.442 31.823 -0.044 0.000 0.982 46 V HN 0.061 nan 8.190 nan 0.000 0.451 47 D N 2.882 123.267 120.400 -0.026 0.000 2.201 47 D HA 0.080 4.720 4.640 -0.000 0.000 0.209 47 D C 0.703 177.012 176.300 0.015 0.000 0.961 47 D CA 0.910 54.908 54.000 -0.003 0.000 0.861 47 D CB 0.605 41.408 40.800 0.004 0.000 0.997 47 D HN 0.679 nan 8.370 nan 0.000 0.486 48 E N -0.900 119.303 120.200 0.006 0.000 2.343 48 E HA 0.614 4.964 4.350 -0.000 0.000 0.278 48 E C -1.946 174.648 176.600 -0.010 0.000 0.910 48 E CA -0.896 55.532 56.400 0.047 0.000 0.757 48 E CB 1.901 31.708 29.700 0.179 0.000 1.218 48 E HN -0.027 nan 8.360 nan 0.000 0.435 49 A N 4.036 126.853 122.820 -0.005 0.000 2.429 49 A HA 0.753 5.073 4.320 -0.000 0.000 0.289 49 A C -0.979 176.561 177.584 -0.075 0.000 1.043 49 A CA -0.632 51.366 52.037 -0.066 0.000 0.722 49 A CB 0.950 19.890 19.000 -0.100 0.000 1.243 49 A HN 0.725 nan 8.150 nan 0.000 0.415 50 R N 0.623 121.056 120.500 -0.112 0.000 2.741 50 R HA 0.642 4.982 4.340 -0.000 0.000 0.274 50 R C -1.870 174.206 176.300 -0.372 0.000 1.029 50 R CA -0.925 55.044 56.100 -0.219 0.000 0.880 50 R CB 0.607 30.795 30.300 -0.188 0.000 1.264 50 R HN 0.423 nan 8.270 nan 0.000 0.465 51 Y N -0.090 120.109 120.300 -0.168 0.000 2.419 51 Y HA 0.535 5.085 4.550 -0.000 0.000 0.328 51 Y C -0.505 175.188 175.900 -0.345 0.000 1.162 51 Y CA -0.256 57.771 58.100 -0.123 0.000 1.174 51 Y CB 1.464 39.890 38.460 -0.056 0.000 1.228 51 Y HN 0.386 nan 8.280 nan 0.000 0.473 52 Y N 1.847 122.256 120.300 0.181 0.000 2.576 52 Y HA 0.706 5.256 4.550 0.000 0.000 0.346 52 Y C -0.688 175.264 175.900 0.087 0.000 1.018 52 Y CA -1.189 56.962 58.100 0.084 0.000 1.050 52 Y CB 2.385 40.850 38.460 0.008 0.000 1.280 52 Y HN 0.446 nan 8.280 nan 0.000 0.474 53 I N 0.811 121.507 120.570 0.208 0.000 2.787 53 I HA 0.257 4.427 4.170 -0.000 0.000 0.294 53 I C -0.355 175.791 176.117 0.047 0.000 1.365 53 I CA -0.476 60.897 61.300 0.122 0.000 1.029 53 I CB 2.182 40.239 38.000 0.094 0.000 1.313 53 I HN 0.660 nan 8.210 nan 0.000 0.431 54 K N 2.598 122.996 120.400 -0.003 0.000 2.067 54 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 54 K C -0.378 175.995 176.600 -0.378 0.000 1.048 54 K CA 0.977 57.142 56.287 -0.203 0.000 0.954 54 K CB 0.074 32.432 32.500 -0.237 0.000 0.737 54 K HN 0.518 nan 8.250 nan 0.000 0.444 55 H N -0.269 118.822 119.070 0.036 0.000 2.736 55 H HA 0.165 4.721 4.556 -0.000 0.000 0.271 55 H C -2.189 173.153 175.328 0.024 0.000 1.184 55 H CA -1.900 54.164 56.048 0.026 0.000 1.378 55 H CB 1.521 31.296 29.762 0.020 0.000 1.428 55 H HN -0.025 nan 8.280 nan 0.000 0.500 56 P HA -0.228 nan 4.420 nan 0.000 0.217 56 P C 1.352 178.684 177.300 0.053 0.000 1.148 56 P CA 1.309 64.443 63.100 0.056 0.000 0.834 56 P CB 0.370 32.090 31.700 0.034 0.000 0.783 57 V N -5.667 114.285 119.914 0.062 0.000 3.578 57 V HA 0.245 4.365 4.120 -0.000 0.000 0.290 57 V C 1.484 177.601 176.094 0.037 0.000 1.376 57 V CA 0.610 62.933 62.300 0.039 0.000 1.083 57 V CB -0.605 31.234 31.823 0.028 0.000 0.911 57 V HN 0.002 nan 8.190 nan 0.000 0.433 58 I N -0.502 120.103 120.570 0.059 0.000 3.971 58 I HA 0.308 4.478 4.170 -0.000 0.000 0.303 58 I C 0.587 176.729 176.117 0.041 0.000 1.233 58 I CA 0.145 61.464 61.300 0.031 0.000 1.346 58 I CB 0.405 38.400 38.000 -0.009 0.000 1.273 58 I HN 0.231 nan 8.210 nan 0.000 0.448 59 D N 1.206 121.660 120.400 0.090 0.000 2.432 59 D HA 0.247 4.887 4.640 -0.000 0.000 0.258 59 D C -0.526 175.819 176.300 0.075 0.000 1.146 59 D CA -0.226 53.832 54.000 0.097 0.000 1.015 59 D CB 0.545 41.442 40.800 0.163 0.000 1.107 59 D HN 0.042 nan 8.370 nan 0.000 0.529 60 N N 0.656 119.403 118.700 0.079 0.000 2.498 60 N HA 0.332 5.072 4.740 -0.000 0.000 0.287 60 N C -2.375 173.193 175.510 0.096 0.000 1.097 60 N CA -1.111 51.986 53.050 0.078 0.000 0.973 60 N CB 1.080 39.619 38.487 0.087 0.000 1.153 60 N HN 0.165 nan 8.380 nan 0.000 0.472 61 P HA -0.003 nan 4.420 nan 0.000 0.271 61 P C -1.255 176.180 177.300 0.224 0.000 1.218 61 P CA 0.029 63.201 63.100 0.121 0.000 0.780 61 P CB 0.750 32.432 31.700 -0.030 0.000 0.901 62 Q N 1.469 121.447 119.800 0.298 0.000 2.331 62 Q HA 0.506 4.846 4.340 -0.000 0.000 0.267 62 Q C -0.229 175.964 176.000 0.321 0.000 1.006 62 Q CA -0.842 55.130 55.803 0.282 0.000 0.818 62 Q CB 2.250 31.117 28.738 0.216 0.000 1.276 62 Q HN 0.490 nan 8.270 nan 0.000 0.450 63 I N 2.618 123.295 120.570 0.177 0.000 2.474 63 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 63 I C -1.313 174.834 176.117 0.049 0.000 1.048 63 I CA -0.463 60.746 61.300 -0.151 0.000 1.383 63 I CB 0.423 38.247 38.000 -0.294 0.000 1.412 63 I HN 0.627 nan 8.210 nan 0.000 0.531 64 Y N 6.941 127.198 120.300 -0.072 0.000 2.376 64 Y HA 0.628 5.178 4.550 -0.000 0.000 0.340 64 Y C -1.451 174.427 175.900 -0.037 0.000 0.965 64 Y CA -0.660 57.453 58.100 0.022 0.000 1.078 64 Y CB 1.503 40.094 38.460 0.219 0.000 1.193 64 Y HN 0.241 nan 8.280 nan 0.000 0.452 65 V N 7.362 126.916 119.914 -0.600 0.000 2.577 65 V HA 0.550 4.670 4.120 -0.000 0.000 0.303 65 V C -0.800 174.910 176.094 -0.640 0.000 1.042 65 V CA -0.938 61.065 62.300 -0.495 0.000 0.872 65 V CB 1.765 33.430 31.823 -0.263 0.000 0.998 65 V HN 0.784 nan 8.190 nan 0.000 0.423 66 R N 3.139 123.341 120.500 -0.496 0.000 2.562 66 R HA 0.846 5.186 4.340 -0.000 0.000 0.298 66 R C -0.996 175.218 176.300 -0.144 0.000 0.961 66 R CA -0.451 55.470 56.100 -0.299 0.000 0.881 66 R CB 2.077 32.275 30.300 -0.169 0.000 1.159 66 R HN 0.700 nan 8.270 nan 0.000 0.450 67 V N 0.930 120.782 119.914 -0.103 0.000 2.919 67 V HA 0.471 4.591 4.120 -0.000 0.000 0.316 67 V C 0.538 176.609 176.094 -0.038 0.000 1.077 67 V CA -0.755 61.506 62.300 -0.065 0.000 0.977 67 V CB 2.191 33.976 31.823 -0.063 0.000 1.039 67 V HN 0.847 nan 8.190 nan 0.000 0.441 68 K N 1.595 121.978 120.400 -0.027 0.000 2.044 68 K HA 0.144 4.464 4.320 -0.000 0.000 0.204 68 K C 0.684 177.274 176.600 -0.017 0.000 1.049 68 K CA 1.527 57.804 56.287 -0.017 0.000 0.945 68 K CB -0.021 32.471 32.500 -0.013 0.000 0.724 68 K HN 0.923 nan 8.250 nan 0.000 0.440 69 S N -0.622 115.066 115.700 -0.020 0.000 2.548 69 S HA 0.699 5.169 4.470 -0.000 0.000 0.286 69 S C 0.096 174.683 174.600 -0.022 0.000 1.098 69 S CA -0.376 57.814 58.200 -0.018 0.000 0.930 69 S CB 2.363 65.554 63.200 -0.014 0.000 1.070 69 S HN 0.529 nan 8.310 nan 0.000 0.480 70 G N 1.854 110.641 108.800 -0.020 0.000 2.587 70 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.212 70 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.212 70 G C -1.148 173.736 174.900 -0.027 0.000 1.327 70 G CA -0.740 44.347 45.100 -0.022 0.000 0.898 70 G HN 0.873 nan 8.290 nan 0.000 0.551 71 K N 1.550 121.933 120.400 -0.028 0.000 2.110 71 K HA 0.454 4.774 4.320 -0.000 0.000 0.263 71 K C -1.273 175.299 176.600 -0.046 0.000 0.975 71 K CA -1.390 54.877 56.287 -0.033 0.000 0.895 71 K CB 2.334 34.819 32.500 -0.026 0.000 1.060 71 K HN 0.253 nan 8.250 nan 0.000 0.448 72 P HA -0.216 nan 4.420 nan 0.000 0.217 72 P C 0.919 178.177 177.300 -0.071 0.000 1.151 72 P CA 1.297 64.347 63.100 -0.083 0.000 0.828 72 P CB 0.243 31.874 31.700 -0.115 0.000 0.788 73 Q N 0.366 120.135 119.800 -0.053 0.000 2.181 73 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 73 Q C 1.925 177.903 176.000 -0.035 0.000 0.980 73 Q CA 1.686 57.465 55.803 -0.041 0.000 0.862 73 Q CB -1.761 26.961 28.738 -0.028 0.000 0.905 73 Q HN 0.180 nan 8.270 nan 0.000 0.429 74 S N 1.675 117.355 115.700 -0.033 0.000 2.382 74 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 74 S C 2.130 176.712 174.600 -0.031 0.000 1.027 74 S CA 1.162 59.346 58.200 -0.027 0.000 0.991 74 S CB -0.313 62.872 63.200 -0.024 0.000 0.823 74 S HN 0.648 nan 8.310 nan 0.000 0.469 75 A N 1.336 124.131 122.820 -0.042 0.000 1.930 75 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 75 A C 2.049 179.607 177.584 -0.044 0.000 1.175 75 A CA 0.960 52.971 52.037 -0.044 0.000 0.627 75 A CB -0.600 18.365 19.000 -0.059 0.000 0.815 75 A HN 0.470 nan 8.150 nan 0.000 0.443 76 I N -0.426 120.114 120.570 -0.050 0.000 2.163 76 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 76 I C 2.449 178.548 176.117 -0.029 0.000 1.081 76 I CA 1.652 62.924 61.300 -0.047 0.000 1.353 76 I CB -0.345 37.623 38.000 -0.054 0.000 1.054 76 I HN 0.276 nan 8.210 nan 0.000 0.407 77 K N 0.643 121.029 120.400 -0.023 0.000 2.034 77 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 77 K C 2.240 178.835 176.600 -0.008 0.000 1.051 77 K CA 1.632 57.911 56.287 -0.012 0.000 0.931 77 K CB -0.293 32.200 32.500 -0.011 0.000 0.715 77 K HN 0.269 nan 8.250 nan 0.000 0.446 78 R N 0.226 120.718 120.500 -0.013 0.000 2.105 78 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 78 R C 2.425 178.722 176.300 -0.005 0.000 1.135 78 R CA 1.291 57.385 56.100 -0.009 0.000 0.967 78 R CB -0.366 29.926 30.300 -0.014 0.000 0.861 78 R HN 0.246 nan 8.270 nan 0.000 0.442 79 A N 0.578 123.392 122.820 -0.009 0.000 1.897 79 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 79 A C 2.335 179.926 177.584 0.011 0.000 1.181 79 A CA 1.121 53.156 52.037 -0.002 0.000 0.620 79 A CB -0.373 18.621 19.000 -0.011 0.000 0.821 79 A HN 0.103 nan 8.150 nan 0.000 0.443 80 V N -0.258 119.661 119.914 0.007 0.000 2.427 80 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 80 V C 2.635 178.747 176.094 0.031 0.000 1.051 80 V CA 2.251 64.562 62.300 0.019 0.000 1.048 80 V CB -0.771 31.057 31.823 0.008 0.000 0.666 80 V HN 0.537 nan 8.190 nan 0.000 0.456 81 R N 0.346 120.858 120.500 0.021 0.000 2.090 81 R HA -0.052 4.288 4.340 -0.000 0.000 0.228 81 R C 2.271 178.587 176.300 0.027 0.000 1.110 81 R CA 1.323 57.437 56.100 0.024 0.000 0.973 81 R CB -0.290 30.018 30.300 0.014 0.000 0.869 81 R HN 0.440 nan 8.270 nan 0.000 0.440 82 K N -0.158 120.254 120.400 0.021 0.000 2.057 82 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 82 K C 1.954 178.576 176.600 0.036 0.000 1.049 82 K CA 1.526 57.823 56.287 0.017 0.000 0.931 82 K CB -0.173 32.332 32.500 0.007 0.000 0.714 82 K HN 0.176 nan 8.250 nan 0.000 0.440 83 L N 0.802 122.064 121.223 0.065 0.000 2.056 83 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 83 L C 2.664 179.654 176.870 0.200 0.000 1.078 83 L CA 1.356 56.276 54.840 0.134 0.000 0.749 83 L CB -0.540 41.605 42.059 0.143 0.000 0.901 83 L HN 0.258 nan 8.230 nan 0.000 0.433 84 S N -0.251 115.530 115.700 0.135 0.000 2.368 84 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 84 S C 2.007 176.679 174.600 0.121 0.000 1.030 84 S CA 1.245 59.527 58.200 0.137 0.000 0.999 84 S CB -0.293 62.957 63.200 0.083 0.000 0.844 84 S HN 0.174 nan 8.310 nan 0.000 0.459 85 K N 1.355 121.797 120.400 0.070 0.000 2.097 85 K HA 0.113 4.433 4.320 -0.000 0.000 0.206 85 K C 1.958 178.564 176.600 0.010 0.000 1.049 85 K CA 1.083 57.391 56.287 0.036 0.000 0.933 85 K CB -1.007 31.502 32.500 0.015 0.000 0.717 85 K HN 0.378 nan 8.250 nan 0.000 0.442 86 L N -0.188 121.025 121.223 -0.017 0.000 2.012 86 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 86 L C 1.815 178.555 176.870 -0.216 0.000 1.073 86 L CA 1.782 56.534 54.840 -0.147 0.000 0.748 86 L CB -0.488 41.437 42.059 -0.223 0.000 0.891 86 L HN 0.260 nan 8.230 nan 0.000 0.431 87 Y N -0.377 119.940 120.300 0.028 0.000 2.337 87 Y HA -0.111 4.439 4.550 0.000 0.000 0.293 87 Y C 2.453 178.380 175.900 0.045 0.000 1.123 87 Y CA 1.162 59.288 58.100 0.044 0.000 1.201 87 Y CB -0.249 38.239 38.460 0.048 0.000 1.011 87 Y HN 0.283 nan 8.280 nan 0.000 0.545 88 E N 0.098 120.388 120.200 0.150 0.000 2.077 88 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 88 E C 1.476 178.108 176.600 0.054 0.000 0.989 88 E CA 1.509 57.966 56.400 0.095 0.000 0.800 88 E CB -0.100 29.642 29.700 0.070 0.000 0.746 88 E HN 0.413 nan 8.360 nan 0.000 0.452 89 D N 0.464 120.872 120.400 0.013 0.000 2.117 89 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 89 D C 1.914 178.191 176.300 -0.040 0.000 0.982 89 D CA 0.483 54.469 54.000 -0.024 0.000 0.828 89 D CB -0.216 40.553 40.800 -0.053 0.000 0.967 89 D HN 0.038 nan 8.370 nan 0.000 0.464 90 L N 0.906 122.103 121.223 -0.043 0.000 2.042 90 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 90 L C 2.148 179.080 176.870 0.102 0.000 1.076 90 L CA 2.017 56.835 54.840 -0.036 0.000 0.749 90 L CB -0.895 41.166 42.059 0.003 0.000 0.893 90 L HN 0.065 nan 8.230 nan 0.000 0.432 91 G N -2.084 106.808 108.800 0.153 0.000 2.418 91 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 91 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 91 G C 1.443 176.407 174.900 0.108 0.000 1.158 91 G CA 1.160 46.365 45.100 0.176 0.000 0.771 91 G HN 0.430 nan 8.290 nan 0.000 0.545 92 T N 0.876 115.459 114.554 0.049 0.000 2.720 92 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 92 T C 2.451 177.133 174.700 -0.031 0.000 1.037 92 T CA 1.640 63.748 62.100 0.014 0.000 1.144 92 T CB -0.220 68.647 68.868 -0.001 0.000 0.864 92 T HN 0.389 nan 8.240 nan 0.000 0.444 93 Q N -0.260 119.486 119.800 -0.090 0.000 2.050 93 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 93 Q C 2.088 177.926 176.000 -0.271 0.000 0.980 93 Q CA 1.371 57.054 55.803 -0.200 0.000 0.840 93 Q CB -0.307 28.249 28.738 -0.304 0.000 0.898 93 Q HN 0.434 nan 8.270 nan 0.000 0.424 94 F N 1.089 120.875 119.950 -0.274 0.000 2.134 94 F HA -0.217 4.310 4.527 0.000 0.000 0.299 94 F C 2.590 178.031 175.800 -0.599 0.000 1.097 94 F CA 1.552 59.196 58.000 -0.594 0.000 1.264 94 F CB -0.423 38.287 39.000 -0.483 0.000 1.001 94 F HN 0.137 nan 8.300 nan 0.000 0.479 95 Q N 0.418 120.213 119.800 -0.008 0.000 2.050 95 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 95 Q C 2.154 178.190 176.000 0.059 0.000 0.980 95 Q CA 1.768 57.624 55.803 0.087 0.000 0.840 95 Q CB -0.045 28.753 28.738 0.101 0.000 0.898 95 Q HN 0.337 nan 8.270 nan 0.000 0.424 96 K N -0.068 120.331 120.400 -0.001 0.000 2.057 96 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 96 K C 2.054 178.665 176.600 0.017 0.000 1.050 96 K CA 1.367 57.660 56.287 0.011 0.000 0.935 96 K CB -0.040 32.450 32.500 -0.017 0.000 0.715 96 K HN 0.138 nan 8.250 nan 0.000 0.439 97 E N 0.734 120.894 120.200 -0.068 0.000 2.072 97 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 97 E C 1.648 178.340 176.600 0.153 0.000 0.985 97 E CA 1.349 57.731 56.400 -0.030 0.000 0.801 97 E CB -0.151 29.445 29.700 -0.172 0.000 0.750 97 E HN 0.109 nan 8.360 nan 0.000 0.452 98 F N 1.481 121.524 119.950 0.154 0.000 2.134 98 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 98 F C 2.461 178.357 175.800 0.161 0.000 1.097 98 F CA 1.600 59.695 58.000 0.158 0.000 1.264 98 F CB -1.294 37.780 39.000 0.123 0.000 1.001 98 F HN 0.320 nan 8.300 nan 0.000 0.479 99 Q N 0.133 120.116 119.800 0.305 0.000 2.230 99 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 99 Q C 2.078 178.181 176.000 0.171 0.000 0.963 99 Q CA 1.191 57.115 55.803 0.201 0.000 0.866 99 Q CB -0.430 28.392 28.738 0.141 0.000 0.931 99 Q HN 0.330 nan 8.270 nan 0.000 0.452 100 R N -0.309 120.296 120.500 0.174 0.000 2.062 100 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 100 R C 2.123 178.542 176.300 0.199 0.000 1.128 100 R CA 1.587 57.776 56.100 0.149 0.000 0.960 100 R CB -0.513 29.860 30.300 0.122 0.000 0.855 100 R HN 0.315 nan 8.270 nan 0.000 0.432 101 Y N 2.118 122.518 120.300 0.167 0.000 2.097 101 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 101 Y C 1.992 178.050 175.900 0.264 0.000 1.152 101 Y CA 1.858 60.090 58.100 0.221 0.000 1.136 101 Y CB 0.067 38.664 38.460 0.228 0.000 0.975 101 Y HN 0.089 nan 8.280 nan 0.000 0.498 102 E N -0.859 119.504 120.200 0.272 0.000 2.150 102 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 102 E C 2.333 178.991 176.600 0.096 0.000 0.985 102 E CA 1.175 57.668 56.400 0.155 0.000 0.814 102 E CB -0.164 29.627 29.700 0.152 0.000 0.752 102 E HN 0.353 nan 8.360 nan 0.000 0.466 103 S N 1.089 116.843 115.700 0.090 0.000 2.359 103 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 103 S C 1.469 176.070 174.600 0.002 0.000 1.035 103 S CA 1.346 59.574 58.200 0.047 0.000 1.018 103 S CB -0.279 62.951 63.200 0.050 0.000 0.876 103 S HN 0.267 nan 8.310 nan 0.000 0.448 104 D N 0.519 120.901 120.400 -0.029 0.000 2.123 104 D HA -0.055 4.585 4.640 -0.000 0.000 0.196 104 D C 0.916 177.075 176.300 -0.235 0.000 0.992 104 D CA 1.089 55.005 54.000 -0.140 0.000 0.833 104 D CB -0.339 40.343 40.800 -0.198 0.000 0.954 104 D HN 0.501 nan 8.370 nan 0.000 0.455 105 H N 0.000 118.952 119.070 -0.197 0.000 2.539 105 H HA 0.000 4.556 4.556 0.000 0.000 0.296 105 H CA 0.000 55.951 56.048 -0.162 0.000 1.023 105 H CB 0.000 29.631 29.762 -0.218 0.000 1.292 105 H HN 0.000 nan 8.280 nan 0.000 0.496