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 2e7s_1_J DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQL 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.870 176.870 -0.000 0.000 1.165 31 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 32 E N 1.337 121.537 120.200 -0.000 0.000 2.267 32 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 32 E C 1.324 177.924 176.600 -0.000 0.000 0.998 32 E CA 2.102 58.502 56.400 -0.000 0.000 0.830 32 E CB -0.133 29.567 29.700 -0.000 0.000 0.751 32 E HN 0.591 nan 8.360 nan 0.000 0.491 33 E N 1.069 121.269 120.200 -0.000 0.000 2.107 33 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 33 E C 1.357 177.957 176.600 -0.000 0.000 0.982 33 E CA 1.183 57.583 56.400 -0.000 0.000 0.809 33 E CB -0.143 29.556 29.700 -0.000 0.000 0.756 33 E HN 0.176 nan 8.360 nan 0.000 0.459 34 Q N -0.029 119.770 119.800 -0.001 0.000 2.399 34 Q HA 0.287 4.627 4.340 -0.000 0.000 0.307 34 Q C 0.426 176.426 176.000 -0.001 0.000 0.933 34 Q CA -0.004 55.799 55.803 -0.001 0.000 0.995 34 Q CB -0.118 28.619 28.738 -0.001 0.000 1.191 34 Q HN 0.444 nan 8.270 nan 0.000 0.426 35 L N -0.799 120.423 121.223 -0.000 0.000 2.766 35 L HA 0.299 4.639 4.340 -0.000 0.000 0.241 35 L C 1.150 178.020 176.870 -0.000 0.000 1.080 35 L CA 0.276 55.115 54.840 -0.000 0.000 0.909 35 L CB 0.352 42.411 42.059 -0.000 0.000 1.277 35 L HN 0.303 nan 8.230 nan 0.000 0.510 36 N N 0.178 118.878 118.700 -0.000 0.000 2.515 36 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 36 N C 1.524 177.034 175.510 0.000 0.000 1.109 36 N CA 0.903 53.953 53.050 0.000 0.000 0.903 36 N CB 0.266 38.754 38.487 0.000 0.000 0.969 36 N HN 0.047 nan 8.380 nan 0.000 0.450 37 K N -0.813 119.587 120.400 -0.000 0.000 2.202 37 K HA 0.301 4.621 4.320 -0.000 0.000 0.201 37 K C 1.096 177.696 176.600 -0.001 0.000 1.051 37 K CA 0.617 56.904 56.287 -0.000 0.000 0.977 37 K CB -0.056 32.444 32.500 -0.001 0.000 0.792 37 K HN -0.054 nan 8.250 nan 0.000 0.469 38 S N 0.721 116.420 115.700 -0.001 0.000 2.701 38 S HA 0.069 4.539 4.470 -0.000 0.000 0.220 38 S C 0.851 175.450 174.600 -0.001 0.000 0.954 38 S CA 0.152 58.351 58.200 -0.001 0.000 0.936 38 S CB -0.009 63.190 63.200 -0.002 0.000 0.777 38 S HN 0.194 nan 8.310 nan 0.000 0.518 39 L N 0.212 121.435 121.223 -0.000 0.000 2.672 39 L HA 0.406 4.746 4.340 -0.000 0.000 0.236 39 L C 1.632 178.503 176.870 0.001 0.000 1.092 39 L CA 1.004 55.844 54.840 0.000 0.000 0.887 39 L CB -0.002 42.058 42.059 0.001 0.000 1.168 39 L HN -0.053 nan 8.230 nan 0.000 0.502 40 K N -1.118 119.282 120.400 0.000 0.000 2.044 40 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 40 K C 1.748 178.348 176.600 0.001 0.000 1.049 40 K CA 1.589 57.876 56.287 0.001 0.000 0.945 40 K CB -0.059 32.441 32.500 0.001 0.000 0.724 40 K HN 0.217 nan 8.250 nan 0.000 0.440 41 T N 2.128 116.682 114.554 -0.000 0.000 2.759 41 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 41 T C 1.768 176.468 174.700 -0.001 0.000 1.042 41 T CA 0.985 63.084 62.100 -0.001 0.000 1.140 41 T CB -0.053 68.814 68.868 -0.003 0.000 0.864 41 T HN 0.062 nan 8.240 nan 0.000 0.455 42 I N 1.581 122.150 120.570 -0.001 0.000 2.286 42 I HA 0.017 4.187 4.170 -0.000 0.000 0.245 42 I C 2.893 179.011 176.117 0.002 0.000 1.104 42 I CA 0.756 62.056 61.300 -0.000 0.000 1.397 42 I CB -1.800 36.200 38.000 -0.000 0.000 1.072 42 I HN 0.167 nan 8.210 nan 0.000 0.417 43 A N 0.095 122.917 122.820 0.003 0.000 2.019 43 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 43 A C 2.523 180.110 177.584 0.005 0.000 1.164 43 A CA 1.776 53.815 52.037 0.004 0.000 0.644 43 A CB -0.752 18.250 19.000 0.004 0.000 0.805 43 A HN 0.402 nan 8.150 nan 0.000 0.449 44 S N -1.091 114.612 115.700 0.004 0.000 2.507 44 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 44 S C 1.969 176.573 174.600 0.007 0.000 0.988 44 S CA 1.203 59.406 58.200 0.005 0.000 0.944 44 S CB -0.346 62.855 63.200 0.002 0.000 0.762 44 S HN 0.594 nan 8.310 nan 0.000 0.526 45 Q N 1.358 121.161 119.800 0.006 0.000 1.984 45 Q HA 0.044 4.384 4.340 -0.000 0.000 0.196 45 Q C 2.154 178.163 176.000 0.014 0.000 0.975 45 Q CA 1.035 56.843 55.803 0.007 0.000 0.827 45 Q CB -0.771 27.969 28.738 0.004 0.000 0.894 45 Q HN 0.503 nan 8.270 nan 0.000 0.438 46 K N 0.395 120.803 120.400 0.013 0.000 2.163 46 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 46 K C 1.877 178.489 176.600 0.020 0.000 1.048 46 K CA 1.564 57.860 56.287 0.016 0.000 0.928 46 K CB -0.084 32.424 32.500 0.012 0.000 0.716 46 K HN 0.210 nan 8.250 nan 0.000 0.459 47 A N 0.621 123.452 122.820 0.018 0.000 1.833 47 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 47 A C 2.254 179.856 177.584 0.030 0.000 1.275 47 A CA 1.528 53.577 52.037 0.020 0.000 0.602 47 A CB -1.283 17.726 19.000 0.015 0.000 0.929 47 A HN 0.362 nan 8.150 nan 0.000 0.462 48 A N -0.601 122.235 122.820 0.028 0.000 2.023 48 A HA -0.214 4.106 4.320 -0.000 0.000 0.223 48 A C 1.893 179.513 177.584 0.061 0.000 1.180 48 A CA 2.167 54.226 52.037 0.037 0.000 0.659 48 A CB -0.783 18.228 19.000 0.018 0.000 0.817 48 A HN 0.448 nan 8.150 nan 0.000 0.466 49 I N -0.224 120.377 120.570 0.051 0.000 2.186 49 I HA -0.105 4.065 4.170 -0.000 0.000 0.228 49 I C 2.246 178.420 176.117 0.096 0.000 1.062 49 I CA 1.090 62.430 61.300 0.067 0.000 1.347 49 I CB -1.798 36.227 38.000 0.042 0.000 1.122 49 I HN 0.297 nan 8.210 nan 0.000 0.402 50 E N 0.779 121.017 120.200 0.063 0.000 2.333 50 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 50 E C 1.800 178.430 176.600 0.051 0.000 1.010 50 E CA 0.840 57.271 56.400 0.053 0.000 0.841 50 E CB -0.687 29.032 29.700 0.033 0.000 0.757 50 E HN 0.434 nan 8.360 nan 0.000 0.508 51 N N 0.104 118.841 118.700 0.062 0.000 2.025 51 N HA -0.206 4.534 4.740 -0.000 0.000 0.194 51 N C 1.677 177.226 175.510 0.065 0.000 1.044 51 N CA 1.310 54.393 53.050 0.055 0.000 0.851 51 N CB -0.361 38.165 38.487 0.065 0.000 1.036 51 N HN 0.191 nan 8.380 nan 0.000 0.422 52 Y N 0.823 121.116 120.300 -0.011 0.000 2.153 52 Y HA -0.067 4.483 4.550 -0.000 0.000 0.289 52 Y C 2.038 177.937 175.900 -0.002 0.000 1.127 52 Y CA 1.505 59.594 58.100 -0.019 0.000 1.131 52 Y CB -0.584 37.864 38.460 -0.020 0.000 0.995 52 Y HN 0.114 nan 8.280 nan 0.000 0.505 53 N N 0.260 119.041 118.700 0.135 0.000 1.997 53 N HA -0.242 4.498 4.740 -0.000 0.000 0.198 53 N C 1.819 177.329 175.510 -0.000 0.000 1.063 53 N CA 2.164 55.257 53.050 0.072 0.000 0.860 53 N CB -0.755 37.783 38.487 0.086 0.000 1.063 53 N HN 0.426 nan 8.380 nan 0.000 0.424 54 Q N 0.125 119.930 119.800 0.008 0.000 2.065 54 Q HA -0.216 4.124 4.340 -0.000 0.000 0.213 54 Q C 2.210 178.197 176.000 -0.021 0.000 1.012 54 Q CA 1.466 57.268 55.803 -0.002 0.000 0.876 54 Q CB -0.546 28.193 28.738 0.002 0.000 0.954 54 Q HN 0.412 nan 8.270 nan 0.000 0.413 55 L N 0.362 121.553 121.223 -0.054 0.000 2.046 55 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 55 L C 2.543 179.372 176.870 -0.068 0.000 1.077 55 L CA 1.255 56.051 54.840 -0.073 0.000 0.747 55 L CB -0.459 41.524 42.059 -0.126 0.000 0.896 55 L HN 0.188 nan 8.230 nan 0.000 0.432 56 K N 0.730 121.029 120.400 -0.167 0.000 2.063 56 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 56 K C 1.942 178.593 176.600 0.086 0.000 1.048 56 K CA 1.658 57.894 56.287 -0.085 0.000 0.928 56 K CB -0.147 32.231 32.500 -0.204 0.000 0.713 56 K HN 0.255 nan 8.250 nan 0.000 0.442 57 E N 0.020 120.236 120.200 0.027 0.000 2.031 57 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 57 E C 1.426 178.037 176.600 0.018 0.000 0.994 57 E CA 1.740 58.154 56.400 0.023 0.000 0.800 57 E CB -0.063 29.645 29.700 0.014 0.000 0.752 57 E HN 0.368 nan 8.360 nan 0.000 0.447 58 D N -0.278 120.136 120.400 0.024 0.000 2.097 58 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 58 D C 1.844 178.168 176.300 0.039 0.000 0.989 58 D CA 1.049 55.061 54.000 0.020 0.000 0.827 58 D CB -0.510 40.302 40.800 0.020 0.000 0.966 58 D HN 0.290 nan 8.370 nan 0.000 0.456 59 Y N 2.655 122.913 120.300 -0.070 0.000 2.102 59 Y HA -0.267 4.283 4.550 0.000 0.000 0.280 59 Y C 1.836 177.705 175.900 -0.052 0.000 1.178 59 Y CA 1.665 59.721 58.100 -0.072 0.000 1.146 59 Y CB -0.396 37.995 38.460 -0.115 0.000 0.968 59 Y HN -0.081 nan 8.280 nan 0.000 0.504 60 N N -0.815 117.786 118.700 -0.166 0.000 2.148 60 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 60 N C 1.810 177.225 175.510 -0.157 0.000 1.031 60 N CA 1.904 54.802 53.050 -0.252 0.000 0.848 60 N CB -0.798 37.626 38.487 -0.106 0.000 1.005 60 N HN 0.361 nan 8.380 nan 0.000 0.427 61 T N 2.236 116.742 114.554 -0.081 0.000 2.699 61 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 61 T C 2.019 176.678 174.700 -0.069 0.000 1.036 61 T CA 0.835 62.900 62.100 -0.058 0.000 1.147 61 T CB -0.306 68.544 68.868 -0.031 0.000 0.862 61 T HN 0.052 nan 8.240 nan 0.000 0.446 62 L N 1.076 122.255 121.223 -0.074 0.000 2.044 62 L HA 0.117 4.457 4.340 -0.000 0.000 0.205 62 L C 2.358 179.161 176.870 -0.112 0.000 1.075 62 L CA 1.732 56.531 54.840 -0.068 0.000 0.747 62 L CB -0.432 41.603 42.059 -0.039 0.000 0.903 62 L HN 0.062 nan 8.230 nan 0.000 0.435 63 K N -0.860 119.416 120.400 -0.207 0.000 2.360 63 K HA -0.198 4.122 4.320 -0.000 0.000 0.201 63 K C 2.099 178.597 176.600 -0.169 0.000 1.046 63 K CA 1.126 57.249 56.287 -0.273 0.000 0.940 63 K CB 0.047 32.221 32.500 -0.544 0.000 0.748 63 K HN 0.326 nan 8.250 nan 0.000 0.465 64 R N -0.006 120.418 120.500 -0.127 0.000 2.055 64 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 64 R C 2.148 178.411 176.300 -0.062 0.000 1.135 64 R CA 1.345 57.394 56.100 -0.084 0.000 0.959 64 R CB -0.140 30.120 30.300 -0.066 0.000 0.854 64 R HN 0.275 nan 8.270 nan 0.000 0.431 65 E N 0.938 121.104 120.200 -0.055 0.000 2.338 65 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 65 E C 1.709 178.286 176.600 -0.039 0.000 1.007 65 E CA 0.363 56.739 56.400 -0.040 0.000 0.849 65 E CB 0.135 29.815 29.700 -0.032 0.000 0.774 65 E HN 0.080 nan 8.360 nan 0.000 0.506 66 L N 0.842 122.033 121.223 -0.052 0.000 1.948 66 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 66 L C 2.419 179.266 176.870 -0.038 0.000 1.074 66 L CA 2.615 57.427 54.840 -0.046 0.000 0.753 66 L CB -1.002 41.019 42.059 -0.063 0.000 0.888 66 L HN 0.191 nan 8.230 nan 0.000 0.432 67 S N -1.820 113.852 115.700 -0.045 0.000 2.423 67 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 67 S C 1.764 176.347 174.600 -0.029 0.000 1.014 67 S CA 1.118 59.297 58.200 -0.035 0.000 0.965 67 S CB -0.911 62.266 63.200 -0.039 0.000 0.785 67 S HN 0.617 nan 8.310 nan 0.000 0.495 68 D N 1.309 121.690 120.400 -0.032 0.000 2.178 68 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 68 D C 2.178 178.466 176.300 -0.021 0.000 0.980 68 D CA 0.874 54.858 54.000 -0.026 0.000 0.842 68 D CB -0.038 40.745 40.800 -0.028 0.000 0.948 68 D HN 0.300 nan 8.370 nan 0.000 0.472 69 R N 0.384 120.871 120.500 -0.021 0.000 2.075 69 R HA -0.006 4.334 4.340 -0.000 0.000 0.226 69 R C 1.439 177.730 176.300 -0.014 0.000 1.114 69 R CA 1.132 57.222 56.100 -0.017 0.000 0.972 69 R CB -0.335 29.955 30.300 -0.017 0.000 0.869 69 R HN 0.110 nan 8.270 nan 0.000 0.437 70 D N 0.896 121.286 120.400 -0.016 0.000 2.190 70 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 70 D C 0.981 177.274 176.300 -0.012 0.000 0.992 70 D CA 1.284 55.276 54.000 -0.013 0.000 0.854 70 D CB -0.121 40.670 40.800 -0.015 0.000 0.936 70 D HN 0.342 nan 8.370 nan 0.000 0.462 71 D N 0.956 121.348 120.400 -0.013 0.000 2.084 71 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 71 D C 1.957 178.251 176.300 -0.009 0.000 0.990 71 D CA 0.832 54.826 54.000 -0.011 0.000 0.826 71 D CB -0.177 40.617 40.800 -0.012 0.000 0.971 71 D HN 0.411 nan 8.370 nan 0.000 0.453 72 E N 0.507 120.701 120.200 -0.009 0.000 2.110 72 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 72 E C 2.396 178.992 176.600 -0.007 0.000 0.988 72 E CA 0.516 56.911 56.400 -0.008 0.000 0.804 72 E CB 0.084 29.780 29.700 -0.008 0.000 0.745 72 E HN 0.084 nan 8.360 nan 0.000 0.458 73 V N 1.837 121.747 119.914 -0.008 0.000 2.233 73 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 73 V C 2.182 178.273 176.094 -0.006 0.000 1.050 73 V CA 1.987 64.284 62.300 -0.006 0.000 1.010 73 V CB -0.482 31.337 31.823 -0.007 0.000 0.637 73 V HN 0.197 nan 8.190 nan 0.000 0.444 74 K N -0.156 120.240 120.400 -0.006 0.000 1.965 74 K HA -0.118 4.202 4.320 -0.000 0.000 0.214 74 K C 2.367 178.964 176.600 -0.005 0.000 1.042 74 K CA 1.488 57.772 56.287 -0.005 0.000 0.950 74 K CB -0.383 32.114 32.500 -0.006 0.000 0.733 74 K HN 0.304 nan 8.250 nan 0.000 0.441 75 R N 0.970 121.467 120.500 -0.006 0.000 2.113 75 R HA -0.170 4.170 4.340 -0.000 0.000 0.244 75 R C 2.457 178.755 176.300 -0.005 0.000 1.142 75 R CA 1.428 57.525 56.100 -0.005 0.000 0.953 75 R CB -0.641 29.656 30.300 -0.006 0.000 0.860 75 R HN 0.241 nan 8.270 nan 0.000 0.438 76 L N 0.390 121.610 121.223 -0.005 0.000 2.141 76 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 76 L C 2.417 179.285 176.870 -0.004 0.000 1.094 76 L CA 1.172 56.009 54.840 -0.004 0.000 0.763 76 L CB -0.103 41.953 42.059 -0.005 0.000 0.908 76 L HN 0.178 nan 8.230 nan 0.000 0.437 77 R N -0.631 119.867 120.500 -0.004 0.000 2.235 77 R HA -0.160 4.180 4.340 -0.000 0.000 0.213 77 R C 1.809 178.107 176.300 -0.003 0.000 1.059 77 R CA 0.815 56.913 56.100 -0.003 0.000 0.997 77 R CB 0.024 30.322 30.300 -0.003 0.000 0.884 77 R HN 0.389 nan 8.270 nan 0.000 0.462 78 E N 0.356 120.554 120.200 -0.003 0.000 2.400 78 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 78 E C 0.791 177.389 176.600 -0.003 0.000 1.012 78 E CA 0.373 56.771 56.400 -0.003 0.000 0.875 78 E CB 0.370 30.068 29.700 -0.003 0.000 0.859 78 E HN 0.202 nan 8.360 nan 0.000 0.498 79 D N 0.541 120.939 120.400 -0.003 0.000 2.213 79 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 79 D C 1.625 177.923 176.300 -0.003 0.000 0.961 79 D CA 0.537 54.535 54.000 -0.003 0.000 0.853 79 D CB 0.309 41.107 40.800 -0.003 0.000 0.967 79 D HN 0.264 nan 8.370 nan 0.000 0.496 80 I N 0.993 121.561 120.570 -0.003 0.000 3.059 80 I HA -0.010 4.160 4.170 -0.000 0.000 0.270 80 I C 2.255 178.371 176.117 -0.002 0.000 1.238 80 I CA 0.246 61.545 61.300 -0.003 0.000 1.478 80 I CB -1.181 36.818 38.000 -0.003 0.000 1.097 80 I HN -0.171 nan 8.210 nan 0.000 0.455 81 A N 0.264 123.083 122.820 -0.002 0.000 2.067 81 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 81 A C 2.132 179.715 177.584 -0.002 0.000 1.156 81 A CA 0.781 52.816 52.037 -0.002 0.000 0.683 81 A CB -0.180 18.819 19.000 -0.002 0.000 0.808 81 A HN 0.085 nan 8.150 nan 0.000 0.455 82 K N 0.085 120.483 120.400 -0.002 0.000 2.432 82 K HA 0.003 4.323 4.320 -0.000 0.000 0.196 82 K C 1.117 177.715 176.600 -0.002 0.000 1.038 82 K CA 0.932 57.218 56.287 -0.002 0.000 0.986 82 K CB 0.056 32.555 32.500 -0.002 0.000 0.782 82 K HN 0.702 nan 8.250 nan 0.000 0.485 83 E N -0.340 119.858 120.200 -0.002 0.000 2.330 83 E HA 0.057 4.407 4.350 -0.000 0.000 0.200 83 E C 1.275 177.874 176.600 -0.002 0.000 0.922 83 E CA -0.129 56.270 56.400 -0.002 0.000 0.935 83 E CB 0.173 29.871 29.700 -0.002 0.000 0.917 83 E HN 0.161 nan 8.360 nan 0.000 0.491 84 N N 1.457 120.156 118.700 -0.002 0.000 2.364 84 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 84 N C 1.331 176.840 175.510 -0.002 0.000 1.022 84 N CA 1.069 54.118 53.050 -0.002 0.000 0.883 84 N CB 0.098 38.584 38.487 -0.002 0.000 0.965 84 N HN 0.350 nan 8.380 nan 0.000 0.438 85 E N 0.451 120.650 120.200 -0.002 0.000 2.045 85 E HA 0.098 4.448 4.350 -0.000 0.000 0.190 85 E C 2.079 178.678 176.600 -0.002 0.000 0.968 85 E CA 0.199 56.598 56.400 -0.002 0.000 0.813 85 E CB -0.010 29.689 29.700 -0.002 0.000 0.780 85 E HN 0.173 nan 8.360 nan 0.000 0.455 86 L N 1.000 122.221 121.223 -0.002 0.000 2.083 86 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 86 L C 2.556 179.425 176.870 -0.002 0.000 1.083 86 L CA 0.792 55.631 54.840 -0.002 0.000 0.752 86 L CB -0.296 41.761 42.059 -0.002 0.000 0.899 86 L HN 0.065 nan 8.230 nan 0.000 0.433 87 R N -0.509 119.990 120.500 -0.002 0.000 2.062 87 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 87 R C 2.204 178.503 176.300 -0.002 0.000 1.128 87 R CA 1.577 57.676 56.100 -0.002 0.000 0.960 87 R CB -1.158 29.141 30.300 -0.002 0.000 0.855 87 R HN 0.281 nan 8.270 nan 0.000 0.432 88 T N 1.462 116.014 114.554 -0.002 0.000 2.915 88 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 88 T C 1.612 176.311 174.700 -0.002 0.000 1.071 88 T CA 1.142 63.241 62.100 -0.002 0.000 1.132 88 T CB 0.089 68.955 68.868 -0.002 0.000 0.878 88 T HN 0.266 nan 8.240 nan 0.000 0.479 89 K N 0.616 121.014 120.400 -0.002 0.000 2.352 89 K HA 0.340 4.660 4.320 -0.000 0.000 0.194 89 K C 2.319 178.918 176.600 -0.002 0.000 1.038 89 K CA 0.353 56.638 56.287 -0.002 0.000 1.023 89 K CB 0.187 32.686 32.500 -0.002 0.000 0.840 89 K HN 0.188 nan 8.250 nan 0.000 0.519 90 A N 1.437 124.255 122.820 -0.002 0.000 2.168 90 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 90 A C 1.586 179.168 177.584 -0.002 0.000 1.152 90 A CA 0.977 53.013 52.037 -0.002 0.000 0.716 90 A CB -0.148 18.851 19.000 -0.002 0.000 0.794 90 A HN 0.240 nan 8.150 nan 0.000 0.465 91 E N -0.288 119.910 120.200 -0.003 0.000 2.122 91 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 91 E C 1.700 178.298 176.600 -0.003 0.000 0.977 91 E CA 0.694 57.092 56.400 -0.003 0.000 0.820 91 E CB -0.115 29.583 29.700 -0.003 0.000 0.770 91 E HN 0.685 nan 8.360 nan 0.000 0.462 92 E N 1.175 121.374 120.200 -0.003 0.000 2.114 92 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 92 E C 1.902 178.500 176.600 -0.003 0.000 1.008 92 E CA 1.332 57.730 56.400 -0.003 0.000 0.810 92 E CB -0.048 29.651 29.700 -0.002 0.000 0.739 92 E HN 0.327 nan 8.360 nan 0.000 0.456 93 E N 0.208 120.407 120.200 -0.002 0.000 2.106 93 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 93 E C 2.048 178.647 176.600 -0.003 0.000 0.984 93 E CA 0.795 57.194 56.400 -0.002 0.000 0.806 93 E CB -0.089 29.610 29.700 -0.002 0.000 0.750 93 E HN 0.232 nan 8.360 nan 0.000 0.458 94 A N 1.896 124.715 122.820 -0.003 0.000 1.855 94 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 94 A C 2.049 179.631 177.584 -0.004 0.000 1.191 94 A CA 1.551 53.586 52.037 -0.004 0.000 0.613 94 A CB -0.519 18.479 19.000 -0.004 0.000 0.829 94 A HN 0.153 nan 8.150 nan 0.000 0.442 95 D N -0.252 120.145 120.400 -0.004 0.000 2.271 95 D HA -0.160 4.480 4.640 -0.000 0.000 0.207 95 D C 1.791 178.088 176.300 -0.005 0.000 0.983 95 D CA 1.244 55.241 54.000 -0.005 0.000 0.878 95 D CB -0.046 40.751 40.800 -0.005 0.000 0.920 95 D HN 0.532 nan 8.370 nan 0.000 0.479 96 K N -0.176 120.222 120.400 -0.004 0.000 2.001 96 K HA -0.060 4.259 4.320 -0.000 0.000 0.208 96 K C 2.444 179.042 176.600 -0.003 0.000 1.048 96 K CA 0.607 56.892 56.287 -0.003 0.000 0.932 96 K CB -0.089 32.409 32.500 -0.002 0.000 0.715 96 K HN 0.176 nan 8.250 nan 0.000 0.437 97 L N 1.528 122.749 121.223 -0.003 0.000 2.042 97 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 97 L C 2.137 179.004 176.870 -0.005 0.000 1.076 97 L CA 1.031 55.869 54.840 -0.003 0.000 0.749 97 L CB -0.720 41.337 42.059 -0.003 0.000 0.893 97 L HN 0.286 nan 8.230 nan 0.000 0.432 98 N N 0.321 119.018 118.700 -0.006 0.000 2.007 98 N HA -0.209 4.531 4.740 -0.000 0.000 0.197 98 N C 1.767 177.272 175.510 -0.008 0.000 1.050 98 N CA 1.369 54.414 53.050 -0.008 0.000 0.856 98 N CB -0.313 38.169 38.487 -0.009 0.000 1.050 98 N HN 0.246 nan 8.380 nan 0.000 0.423 99 K N 1.149 121.544 120.400 -0.007 0.000 2.160 99 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 99 K C 1.928 178.525 176.600 -0.005 0.000 1.047 99 K CA 0.870 57.153 56.287 -0.007 0.000 0.930 99 K CB -0.262 32.235 32.500 -0.005 0.000 0.720 99 K HN 0.282 nan 8.250 nan 0.000 0.450 100 E N 0.596 120.793 120.200 -0.004 0.000 2.047 100 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 100 E C 1.915 178.514 176.600 -0.002 0.000 0.987 100 E CA 1.009 57.408 56.400 -0.002 0.000 0.799 100 E CB -0.001 29.698 29.700 -0.002 0.000 0.752 100 E HN -0.026 nan 8.360 nan 0.000 0.449 101 V N 1.083 120.995 119.914 -0.004 0.000 2.283 101 V HA -0.214 3.906 4.120 -0.000 0.000 0.243 101 V C 2.410 178.500 176.094 -0.007 0.000 1.039 101 V CA 2.074 64.372 62.300 -0.004 0.000 1.016 101 V CB -0.715 31.105 31.823 -0.006 0.000 0.650 101 V HN 0.421 nan 8.190 nan 0.000 0.449 102 E N 0.666 120.859 120.200 -0.012 0.000 2.037 102 E HA -0.347 4.003 4.350 -0.000 0.000 0.214 102 E C 1.842 178.434 176.600 -0.013 0.000 1.041 102 E CA 2.269 58.658 56.400 -0.018 0.000 0.872 102 E CB -0.314 29.374 29.700 -0.020 0.000 0.785 102 E HN 0.610 nan 8.360 nan 0.000 0.476 103 D N 0.260 120.656 120.400 -0.007 0.000 2.309 103 D HA -0.132 4.508 4.640 -0.000 0.000 0.212 103 D C 2.046 178.351 176.300 0.008 0.000 0.968 103 D CA 0.585 54.586 54.000 0.001 0.000 0.882 103 D CB -0.083 40.718 40.800 0.002 0.000 0.918 103 D HN 0.316 nan 8.370 nan 0.000 0.503 104 L N 0.454 121.681 121.223 0.006 0.000 2.395 104 L HA -0.068 4.272 4.340 -0.000 0.000 0.218 104 L C 2.118 178.999 176.870 0.018 0.000 1.130 104 L CA 0.791 55.638 54.840 0.011 0.000 0.826 104 L CB 0.005 42.069 42.059 0.007 0.000 0.941 104 L HN 0.010 nan 8.230 nan 0.000 0.451 105 T N -0.890 113.672 114.554 0.014 0.000 2.925 105 T HA 0.070 4.420 4.350 -0.000 0.000 0.245 105 T C 1.987 176.711 174.700 0.040 0.000 1.025 105 T CA 0.742 62.855 62.100 0.022 0.000 1.149 105 T CB -0.063 68.802 68.868 -0.004 0.000 0.866 105 T HN 0.309 nan 8.240 nan 0.000 0.437 106 A N 2.414 125.243 122.820 0.015 0.000 1.986 106 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 106 A C 2.531 180.164 177.584 0.082 0.000 1.171 106 A CA 2.345 54.399 52.037 0.029 0.000 0.640 106 A CB -1.055 17.946 19.000 0.001 0.000 0.811 106 A HN 0.608 nan 8.150 nan 0.000 0.451 107 S N 0.406 116.140 115.700 0.058 0.000 2.359 107 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 107 S C 1.891 176.535 174.600 0.074 0.000 1.035 107 S CA 1.521 59.754 58.200 0.055 0.000 1.018 107 S CB -0.971 62.249 63.200 0.034 0.000 0.876 107 S HN 0.504 nan 8.310 nan 0.000 0.448 108 L N -0.205 121.068 121.223 0.084 0.000 1.943 108 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 108 L C 2.522 179.466 176.870 0.123 0.000 1.074 108 L CA 2.010 56.902 54.840 0.086 0.000 0.759 108 L CB -1.155 40.959 42.059 0.091 0.000 0.888 108 L HN 0.207 nan 8.230 nan 0.000 0.433 109 F N 1.478 121.425 119.950 -0.005 0.000 2.039 109 F HA -0.397 4.130 4.527 -0.000 0.000 0.296 109 F C 2.537 178.333 175.800 -0.006 0.000 1.119 109 F CA 2.261 60.258 58.000 -0.005 0.000 1.211 109 F CB -0.561 38.436 39.000 -0.004 0.000 0.956 109 F HN 0.219 nan 8.300 nan 0.000 0.496 110 D N -0.197 120.326 120.400 0.205 0.000 2.172 110 D HA -0.255 4.385 4.640 -0.000 0.000 0.196 110 D C 2.180 178.475 176.300 -0.009 0.000 0.999 110 D CA 1.796 55.845 54.000 0.082 0.000 0.856 110 D CB -0.428 40.427 40.800 0.091 0.000 0.934 110 D HN 0.694 nan 8.370 nan 0.000 0.453 111 E N 0.934 121.130 120.200 -0.006 0.000 2.072 111 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 111 E C 2.178 178.734 176.600 -0.073 0.000 0.982 111 E CA 1.052 57.435 56.400 -0.028 0.000 0.803 111 E CB -0.210 29.483 29.700 -0.011 0.000 0.755 111 E HN 0.098 nan 8.360 nan 0.000 0.453 112 A N 2.218 124.972 122.820 -0.110 0.000 1.892 112 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 112 A C 2.048 179.516 177.584 -0.193 0.000 1.188 112 A CA 2.073 54.010 52.037 -0.167 0.000 0.631 112 A CB -0.832 18.012 19.000 -0.261 0.000 0.822 112 A HN 0.362 nan 8.150 nan 0.000 0.447 113 N N 0.099 118.655 118.700 -0.240 0.000 2.084 113 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 113 N C 1.734 177.175 175.510 -0.114 0.000 1.030 113 N CA 1.415 54.350 53.050 -0.192 0.000 0.849 113 N CB -0.957 37.421 38.487 -0.181 0.000 1.012 113 N HN 0.801 nan 8.380 nan 0.000 0.423 114 N N 1.299 119.947 118.700 -0.086 0.000 2.021 114 N HA -0.173 4.567 4.740 -0.000 0.000 0.198 114 N C 1.792 177.262 175.510 -0.066 0.000 1.041 114 N CA 1.243 54.258 53.050 -0.059 0.000 0.862 114 N CB -0.118 38.345 38.487 -0.040 0.000 1.048 114 N HN 0.118 nan 8.380 nan 0.000 0.427 115 L N 0.622 121.802 121.223 -0.071 0.000 2.017 115 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 115 L C 2.560 179.379 176.870 -0.086 0.000 1.073 115 L CA 0.845 55.643 54.840 -0.070 0.000 0.745 115 L CB -0.534 41.488 42.059 -0.063 0.000 0.894 115 L HN 0.114 nan 8.230 nan 0.000 0.432 116 V N 0.185 120.039 119.914 -0.100 0.000 2.568 116 V HA -0.280 3.839 4.120 -0.000 0.000 0.253 116 V C 2.639 178.663 176.094 -0.116 0.000 1.072 116 V CA 1.707 63.942 62.300 -0.108 0.000 1.084 116 V CB -0.872 30.882 31.823 -0.115 0.000 0.676 116 V HN 0.484 nan 8.190 nan 0.000 0.469 117 A N -0.122 122.636 122.820 -0.103 0.000 1.930 117 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 117 A C 2.194 179.712 177.584 -0.111 0.000 1.176 117 A CA 1.390 53.367 52.037 -0.099 0.000 0.632 117 A CB -0.487 18.471 19.000 -0.070 0.000 0.819 117 A HN 0.574 nan 8.150 nan 0.000 0.445 118 D N 0.754 121.099 120.400 -0.092 0.000 2.088 118 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 118 D C 2.094 178.327 176.300 -0.112 0.000 0.992 118 D CA 1.949 55.899 54.000 -0.084 0.000 0.831 118 D CB -0.346 40.416 40.800 -0.064 0.000 0.973 118 D HN 0.272 nan 8.370 nan 0.000 0.447 119 A N 1.243 123.993 122.820 -0.117 0.000 1.834 119 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 119 A C 1.715 179.165 177.584 -0.223 0.000 1.203 119 A CA 1.369 53.327 52.037 -0.133 0.000 0.621 119 A CB -0.741 18.194 19.000 -0.108 0.000 0.841 119 A HN 0.330 nan 8.150 nan 0.000 0.446 123 K N 0.799 121.144 120.400 -0.092 0.000 2.063 123 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 123 K C 1.585 178.278 176.600 0.155 0.000 1.048 123 K CA 1.387 57.670 56.287 -0.007 0.000 0.928 123 K CB -0.141 32.331 32.500 -0.047 0.000 0.713 123 K HN 0.279 nan 8.250 nan 0.000 0.442 124 Y N 0.131 120.427 120.300 -0.007 0.000 2.716 124 Y HA -0.158 4.392 4.550 0.000 0.000 0.302 124 Y C 2.177 178.073 175.900 -0.005 0.000 1.160 124 Y CA -0.323 57.773 58.100 -0.006 0.000 1.362 124 Y CB -0.048 38.408 38.460 -0.007 0.000 0.988 124 Y HN 0.182 nan 8.280 nan 0.000 0.546 125 A N 0.150 123.055 122.820 0.141 0.000 1.911 125 A HA -0.045 4.275 4.320 -0.000 0.000 0.212 125 A C 2.022 179.641 177.584 0.057 0.000 1.189 125 A CA 0.474 52.557 52.037 0.076 0.000 0.639 125 A CB -0.340 18.686 19.000 0.044 0.000 0.839 125 A HN 0.239 nan 8.150 nan 0.000 0.449 126 I N 1.408 122.012 120.570 0.056 0.000 2.113 126 I HA -0.259 3.911 4.170 -0.000 0.000 0.238 126 I C 2.598 178.740 176.117 0.042 0.000 1.070 126 I CA 2.049 63.373 61.300 0.041 0.000 1.332 126 I CB -1.528 36.493 38.000 0.035 0.000 1.044 126 I HN 0.693 nan 8.210 nan 0.000 0.402 127 E N 1.008 121.244 120.200 0.060 0.000 2.233 127 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 127 E C 2.090 178.702 176.600 0.020 0.000 1.004 127 E CA 1.597 58.022 56.400 0.041 0.000 0.819 127 E CB -0.512 29.218 29.700 0.051 0.000 0.738 127 E HN 0.528 nan 8.360 nan 0.000 0.478 128 I N 0.182 120.767 120.570 0.026 0.000 2.400 128 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 128 I C 2.417 178.541 176.117 0.012 0.000 1.109 128 I CA 0.202 61.510 61.300 0.012 0.000 1.425 128 I CB -0.161 37.849 38.000 0.017 0.000 1.094 128 I HN 0.128 nan 8.210 nan 0.000 0.425 129 L N 1.695 122.928 121.223 0.017 0.000 1.961 129 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 129 L C 2.026 178.901 176.870 0.009 0.000 1.072 129 L CA 2.125 56.972 54.840 0.013 0.000 0.749 129 L CB -1.095 40.973 42.059 0.014 0.000 0.889 129 L HN 0.153 nan 8.230 nan 0.000 0.432 130 N N 0.184 118.891 118.700 0.011 0.000 2.021 130 N HA -0.246 4.494 4.740 -0.000 0.000 0.198 130 N C 1.742 177.255 175.510 0.005 0.000 1.041 130 N CA 2.206 55.261 53.050 0.008 0.000 0.862 130 N CB -0.366 38.127 38.487 0.010 0.000 1.048 130 N HN 0.403 nan 8.380 nan 0.000 0.427 131 K N 0.147 120.549 120.400 0.004 0.000 2.020 131 K HA -0.123 4.197 4.320 -0.000 0.000 0.212 131 K C 2.167 178.767 176.600 -0.001 0.000 1.050 131 K CA 1.218 57.505 56.287 -0.001 0.000 0.929 131 K CB -0.159 32.338 32.500 -0.005 0.000 0.714 131 K HN 0.161 nan 8.250 nan 0.000 0.443 132 R N 0.682 121.183 120.500 0.000 0.000 2.153 132 R HA -0.059 4.281 4.340 -0.000 0.000 0.218 132 R C 1.988 178.288 176.300 0.001 0.000 1.072 132 R CA 0.653 56.753 56.100 -0.000 0.000 0.990 132 R CB 0.030 30.331 30.300 0.001 0.000 0.889 132 R HN 0.078 nan 8.270 nan 0.000 0.452 133 L N 0.623 121.848 121.223 0.002 0.000 2.509 133 L HA 0.031 4.371 4.340 -0.000 0.000 0.222 133 L C 1.747 178.618 176.870 0.002 0.000 1.123 133 L CA 1.523 56.364 54.840 0.002 0.000 0.856 133 L CB 0.258 42.319 42.059 0.004 0.000 0.985 133 L HN 0.248 nan 8.230 nan 0.000 0.456 134 T N -5.298 109.256 114.554 0.001 0.000 3.014 134 T HA 0.036 4.386 4.350 -0.000 0.000 0.250 134 T C 1.435 176.135 174.700 -0.000 0.000 1.060 134 T CA 0.365 62.466 62.100 0.001 0.000 1.040 134 T CB -0.061 68.807 68.868 0.001 0.000 0.971 134 T HN 0.095 nan 8.240 nan 0.000 0.497 135 E N 1.867 122.067 120.200 -0.001 0.000 2.461 135 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 135 E C 1.624 178.223 176.600 -0.001 0.000 1.129 135 E CA 0.448 56.847 56.400 -0.002 0.000 0.902 135 E CB -0.404 29.294 29.700 -0.003 0.000 0.963 135 E HN 0.754 nan 8.360 nan 0.000 0.503 136 Q N -0.909 118.891 119.800 -0.001 0.000 2.280 136 Q HA 0.231 4.571 4.340 -0.000 0.000 0.244 136 Q C 0.589 176.589 176.000 -0.000 0.000 0.847 136 Q CA -0.287 55.516 55.803 -0.001 0.000 0.945 136 Q CB 0.609 29.347 28.738 -0.000 0.000 1.115 136 Q HN 0.226 nan 8.270 nan 0.000 0.513 137 L N 0.000 121.223 121.223 -0.000 0.000 2.949 137 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 137 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 137 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502