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_G DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK 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 -0.000 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 32 E N 1.529 121.729 120.200 0.000 0.000 2.204 32 E HA -0.187 4.164 4.350 0.001 0.000 0.195 32 E C 1.304 177.904 176.600 0.000 0.000 0.990 32 E CA 1.438 57.838 56.400 0.000 0.000 0.821 32 E CB 0.060 29.760 29.700 0.000 0.000 0.750 32 E HN 0.514 nan 8.360 nan 0.000 0.477 33 E N 1.254 121.454 120.200 0.000 0.000 2.013 33 E HA -0.314 4.037 4.350 0.001 0.000 0.202 33 E C 2.154 178.754 176.600 -0.000 0.000 1.018 33 E CA 1.467 57.867 56.400 -0.000 0.000 0.834 33 E CB -0.242 29.458 29.700 -0.000 0.000 0.770 33 E HN 0.074 nan 8.360 nan 0.000 0.459 34 Q N 1.038 120.838 119.800 -0.000 0.000 2.268 34 Q HA -0.219 4.121 4.340 0.001 0.000 0.210 34 Q C 1.917 177.917 176.000 -0.000 0.000 0.988 34 Q CA 1.235 57.037 55.803 -0.000 0.000 0.883 34 Q CB -0.230 28.507 28.738 -0.001 0.000 0.911 34 Q HN 0.312 nan 8.270 nan 0.000 0.430 35 L N 0.008 121.231 121.223 -0.000 0.000 2.049 35 L HA -0.040 4.300 4.340 0.001 0.000 0.203 35 L C 1.728 178.598 176.870 0.000 0.000 1.074 35 L CA 1.887 56.727 54.840 0.000 0.000 0.749 35 L CB -0.837 41.222 42.059 0.000 0.000 0.907 35 L HN 0.238 nan 8.230 nan 0.000 0.439 36 N N 0.073 118.773 118.700 0.000 0.000 2.149 36 N HA -0.247 4.494 4.740 0.001 0.000 0.188 36 N C 1.829 177.339 175.510 0.001 0.000 1.019 36 N CA 1.525 54.575 53.050 0.001 0.000 0.857 36 N CB -0.166 38.321 38.487 0.001 0.000 0.997 36 N HN 0.449 nan 8.380 nan 0.000 0.426 37 K N 0.723 121.123 120.400 0.000 0.000 2.103 37 K HA -0.009 4.312 4.320 0.001 0.000 0.204 37 K C 2.172 178.772 176.600 0.000 0.000 1.052 37 K CA 0.889 57.176 56.287 0.000 0.000 0.945 37 K CB -0.099 32.401 32.500 -0.000 0.000 0.722 37 K HN -0.075 nan 8.250 nan 0.000 0.443 38 S N 0.850 116.550 115.700 -0.000 0.000 2.382 38 S HA -0.153 4.318 4.470 0.001 0.000 0.228 38 S C 1.928 176.528 174.600 0.000 0.000 1.027 38 S CA 1.161 59.361 58.200 -0.000 0.000 0.991 38 S CB -0.302 62.898 63.200 -0.000 0.000 0.823 38 S HN 0.389 nan 8.310 nan 0.000 0.469 39 L N 1.729 122.953 121.223 0.001 0.000 1.994 39 L HA -0.019 4.322 4.340 0.001 0.000 0.208 39 L C 2.357 179.228 176.870 0.002 0.000 1.071 39 L CA 2.061 56.902 54.840 0.001 0.000 0.745 39 L CB -0.784 41.276 42.059 0.001 0.000 0.892 39 L HN 0.202 nan 8.230 nan 0.000 0.431 40 K N -1.234 119.167 120.400 0.001 0.000 2.020 40 K HA -0.193 4.128 4.320 0.001 0.000 0.212 40 K C 1.901 178.502 176.600 0.002 0.000 1.050 40 K CA 2.220 58.508 56.287 0.002 0.000 0.929 40 K CB -0.385 32.116 32.500 0.001 0.000 0.714 40 K HN 0.459 nan 8.250 nan 0.000 0.443 41 T N 1.665 116.220 114.554 0.001 0.000 2.737 41 T HA -0.169 4.182 4.350 0.001 0.000 0.269 41 T C 1.808 176.509 174.700 0.001 0.000 1.040 41 T CA 1.426 63.526 62.100 0.000 0.000 1.142 41 T CB -0.192 68.676 68.868 -0.001 0.000 0.861 41 T HN 0.195 nan 8.240 nan 0.000 0.456 42 I N 1.179 121.749 120.570 0.001 0.000 2.252 42 I HA -0.142 4.029 4.170 0.001 0.000 0.245 42 I C 2.996 179.115 176.117 0.004 0.000 1.102 42 I CA 1.007 62.309 61.300 0.002 0.000 1.385 42 I CB -0.613 37.388 38.000 0.002 0.000 1.064 42 I HN 0.198 nan 8.210 nan 0.000 0.414 43 A N 0.204 123.027 122.820 0.004 0.000 1.917 43 A HA -0.212 4.109 4.320 0.001 0.000 0.219 43 A C 2.296 179.884 177.584 0.007 0.000 1.182 43 A CA 2.130 54.170 52.037 0.006 0.000 0.633 43 A CB -0.749 18.254 19.000 0.005 0.000 0.819 43 A HN 0.387 nan 8.150 nan 0.000 0.448 44 S N -0.665 115.038 115.700 0.005 0.000 2.727 44 S HA 0.017 4.488 4.470 0.001 0.000 0.226 44 S C 1.477 176.081 174.600 0.006 0.000 0.963 44 S CA 0.892 59.096 58.200 0.006 0.000 0.950 44 S CB -0.127 63.075 63.200 0.004 0.000 0.779 44 S HN 0.715 nan 8.310 nan 0.000 0.532 45 Q N 0.172 119.976 119.800 0.007 0.000 2.631 45 Q HA 0.115 4.456 4.340 0.001 0.000 0.220 45 Q C 1.858 177.865 176.000 0.011 0.000 0.819 45 Q CA 0.190 55.997 55.803 0.006 0.000 0.914 45 Q CB -0.215 28.524 28.738 0.002 0.000 1.248 45 Q HN 0.296 nan 8.270 nan 0.000 0.629 46 K N 1.742 122.148 120.400 0.010 0.000 2.152 46 K HA -0.063 4.258 4.320 0.001 0.000 0.206 46 K C 1.588 178.198 176.600 0.018 0.000 1.048 46 K CA 1.892 58.187 56.287 0.013 0.000 0.933 46 K CB -0.261 32.245 32.500 0.011 0.000 0.721 46 K HN 0.161 nan 8.250 nan 0.000 0.447 47 A N 0.153 122.983 122.820 0.017 0.000 2.081 47 A HA 0.384 4.705 4.320 0.001 0.000 0.214 47 A C 2.283 179.883 177.584 0.026 0.000 1.158 47 A CA 0.847 52.895 52.037 0.019 0.000 0.724 47 A CB -0.564 18.445 19.000 0.015 0.000 0.826 47 A HN 0.444 nan 8.150 nan 0.000 0.463 48 A N 0.826 123.661 122.820 0.025 0.000 1.832 48 A HA -0.034 4.287 4.320 0.001 0.000 0.214 48 A C 1.982 179.597 177.584 0.050 0.000 1.200 48 A CA 1.526 53.582 52.037 0.031 0.000 0.610 48 A CB -0.640 18.370 19.000 0.017 0.000 0.842 48 A HN 0.334 nan 8.150 nan 0.000 0.444 49 I N -0.037 120.559 120.570 0.043 0.000 2.068 49 I HA -0.316 3.855 4.170 0.001 0.000 0.238 49 I C 2.466 178.637 176.117 0.089 0.000 1.046 49 I CA 2.215 63.553 61.300 0.064 0.000 1.306 49 I CB -1.591 36.435 38.000 0.043 0.000 1.023 49 I HN 0.602 nan 8.210 nan 0.000 0.399 50 E N 0.845 121.079 120.200 0.058 0.000 2.149 50 E HA -0.321 4.030 4.350 0.001 0.000 0.215 50 E C 2.018 178.650 176.600 0.053 0.000 1.055 50 E CA 2.064 58.493 56.400 0.048 0.000 0.870 50 E CB -0.058 29.661 29.700 0.031 0.000 0.764 50 E HN 0.434 nan 8.360 nan 0.000 0.463 51 N N -0.416 118.318 118.700 0.058 0.000 2.018 51 N HA -0.223 4.518 4.740 0.001 0.000 0.196 51 N C 1.760 177.307 175.510 0.061 0.000 1.043 51 N CA 1.627 54.708 53.050 0.052 0.000 0.856 51 N CB -0.774 37.748 38.487 0.058 0.000 1.042 51 N HN 0.312 nan 8.380 nan 0.000 0.423 52 Y N 1.918 122.215 120.300 -0.005 0.000 2.207 52 Y HA -0.131 4.420 4.550 0.002 0.000 0.287 52 Y C 2.060 177.958 175.900 -0.002 0.000 1.156 52 Y CA 1.668 59.762 58.100 -0.010 0.000 1.182 52 Y CB -0.436 38.014 38.460 -0.017 0.000 0.979 52 Y HN 0.201 nan 8.280 nan 0.000 0.521 53 N N -0.682 118.076 118.700 0.097 0.000 2.080 53 N HA -0.236 4.504 4.740 0.001 0.000 0.189 53 N C 1.803 177.291 175.510 -0.036 0.000 1.036 53 N CA 1.062 54.132 53.050 0.033 0.000 0.846 53 N CB -0.231 38.301 38.487 0.075 0.000 1.015 53 N HN 0.304 nan 8.380 nan 0.000 0.423 54 Q N 1.293 121.082 119.800 -0.018 0.000 2.124 54 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 54 Q C 1.885 177.856 176.000 -0.048 0.000 0.977 54 Q CA 1.112 56.901 55.803 -0.022 0.000 0.850 54 Q CB -0.193 28.541 28.738 -0.007 0.000 0.901 54 Q HN 0.324 nan 8.270 nan 0.000 0.429 55 L N 0.441 121.611 121.223 -0.087 0.000 2.044 55 L HA -0.028 4.313 4.340 0.001 0.000 0.205 55 L C 2.133 178.923 176.870 -0.134 0.000 1.075 55 L CA 1.880 56.658 54.840 -0.104 0.000 0.747 55 L CB -0.529 41.451 42.059 -0.132 0.000 0.903 55 L HN 0.159 nan 8.230 nan 0.000 0.435 56 K N -0.414 119.817 120.400 -0.281 0.000 2.360 56 K HA -0.258 4.063 4.320 0.001 0.000 0.201 56 K C 1.918 178.498 176.600 -0.032 0.000 1.046 56 K CA 1.573 57.709 56.287 -0.252 0.000 0.940 56 K CB -0.022 32.209 32.500 -0.447 0.000 0.748 56 K HN 0.558 nan 8.250 nan 0.000 0.465 57 E N -0.112 120.065 120.200 -0.038 0.000 2.371 57 E HA -0.106 4.245 4.350 0.001 0.000 0.194 57 E C 0.598 177.199 176.600 0.002 0.000 1.012 57 E CA 0.836 57.233 56.400 -0.006 0.000 0.860 57 E CB 0.313 30.007 29.700 -0.011 0.000 0.811 57 E HN 0.285 nan 8.360 nan 0.000 0.502 58 D N -1.039 119.366 120.400 0.007 0.000 2.301 58 D HA -0.053 4.588 4.640 0.001 0.000 0.206 58 D C 1.182 177.504 176.300 0.037 0.000 0.979 58 D CA 0.308 54.314 54.000 0.010 0.000 0.874 58 D CB -0.034 40.769 40.800 0.005 0.000 0.968 58 D HN 0.208 nan 8.370 nan 0.000 0.510 59 Y N 1.753 122.008 120.300 -0.076 0.000 2.145 59 Y HA -0.128 4.422 4.550 0.001 0.000 0.286 59 Y C 1.485 177.356 175.900 -0.048 0.000 1.145 59 Y CA 1.684 59.744 58.100 -0.066 0.000 1.148 59 Y CB -0.533 37.872 38.460 -0.092 0.000 0.981 59 Y HN -0.065 nan 8.280 nan 0.000 0.507 60 N N -0.836 117.813 118.700 -0.085 0.000 2.272 60 N HA -0.186 4.555 4.740 0.001 0.000 0.185 60 N C 1.576 176.980 175.510 -0.176 0.000 1.014 60 N CA 1.328 54.268 53.050 -0.185 0.000 0.870 60 N CB -0.149 38.319 38.487 -0.031 0.000 0.975 60 N HN 0.373 nan 8.380 nan 0.000 0.433 61 T N 1.647 116.132 114.554 -0.116 0.000 2.588 61 T HA -0.050 4.301 4.350 0.001 0.000 0.261 61 T C 2.006 176.637 174.700 -0.115 0.000 1.069 61 T CA 0.805 62.852 62.100 -0.088 0.000 1.172 61 T CB -0.313 68.524 68.868 -0.051 0.000 0.863 61 T HN 0.113 nan 8.240 nan 0.000 0.408 62 L N 0.804 121.953 121.223 -0.123 0.000 2.013 62 L HA -0.193 4.148 4.340 0.001 0.000 0.212 62 L C 2.691 179.462 176.870 -0.166 0.000 1.073 62 L CA 1.670 56.439 54.840 -0.119 0.000 0.753 62 L CB -0.671 41.332 42.059 -0.093 0.000 0.890 62 L HN 0.263 nan 8.230 nan 0.000 0.432 63 K N 0.297 120.521 120.400 -0.293 0.000 2.113 63 K HA -0.206 4.115 4.320 0.001 0.000 0.208 63 K C 2.311 178.807 176.600 -0.173 0.000 1.047 63 K CA 1.467 57.573 56.287 -0.302 0.000 0.928 63 K CB 0.040 32.228 32.500 -0.520 0.000 0.716 63 K HN 0.271 nan 8.250 nan 0.000 0.446 64 R N 0.222 120.635 120.500 -0.145 0.000 2.062 64 R HA -0.087 4.253 4.340 0.001 0.000 0.229 64 R C 2.280 178.539 176.300 -0.069 0.000 1.128 64 R CA 1.508 57.553 56.100 -0.091 0.000 0.960 64 R CB -0.201 30.055 30.300 -0.074 0.000 0.855 64 R HN 0.300 nan 8.270 nan 0.000 0.432 65 E N 0.817 120.976 120.200 -0.069 0.000 2.049 65 E HA -0.232 4.119 4.350 0.001 0.000 0.198 65 E C 1.932 178.504 176.600 -0.047 0.000 1.007 65 E CA 1.169 57.539 56.400 -0.050 0.000 0.809 65 E CB -0.184 29.488 29.700 -0.047 0.000 0.749 65 E HN 0.075 nan 8.360 nan 0.000 0.450 66 L N 0.804 121.994 121.223 -0.056 0.000 2.261 66 L HA -0.187 4.154 4.340 0.001 0.000 0.216 66 L C 2.268 179.113 176.870 -0.040 0.000 1.114 66 L CA 1.446 56.258 54.840 -0.046 0.000 0.777 66 L CB -0.347 41.680 42.059 -0.053 0.000 0.910 66 L HN -0.008 nan 8.230 nan 0.000 0.440 67 S N -1.006 114.666 115.700 -0.047 0.000 2.325 67 S HA -0.141 4.330 4.470 0.001 0.000 0.214 67 S C 1.668 176.251 174.600 -0.028 0.000 1.031 67 S CA 1.159 59.336 58.200 -0.037 0.000 0.972 67 S CB -0.296 62.879 63.200 -0.042 0.000 0.908 67 S HN 0.549 nan 8.310 nan 0.000 0.453 68 D N 0.664 121.046 120.400 -0.029 0.000 2.263 68 D HA -0.056 4.585 4.640 0.001 0.000 0.208 68 D C 2.111 178.399 176.300 -0.020 0.000 0.971 68 D CA 0.609 54.596 54.000 -0.023 0.000 0.867 68 D CB -0.262 40.524 40.800 -0.023 0.000 0.929 68 D HN 0.223 nan 8.370 nan 0.000 0.492 69 R N 1.261 121.748 120.500 -0.022 0.000 2.066 69 R HA -0.076 4.265 4.340 0.001 0.000 0.232 69 R C 1.263 177.554 176.300 -0.016 0.000 1.131 69 R CA 1.202 57.291 56.100 -0.019 0.000 0.955 69 R CB -0.339 29.948 30.300 -0.021 0.000 0.851 69 R HN 0.006 nan 8.270 nan 0.000 0.432 70 D N 0.213 120.603 120.400 -0.017 0.000 2.371 70 D HA -0.082 4.559 4.640 0.001 0.000 0.221 70 D C 0.550 176.843 176.300 -0.012 0.000 0.986 70 D CA 0.708 54.700 54.000 -0.013 0.000 0.899 70 D CB 0.073 40.865 40.800 -0.013 0.000 0.902 70 D HN 0.304 nan 8.370 nan 0.000 0.530 71 D N 0.339 120.731 120.400 -0.013 0.000 2.271 71 D HA -0.075 4.566 4.640 0.001 0.000 0.206 71 D C 1.805 178.099 176.300 -0.010 0.000 0.967 71 D CA 0.354 54.347 54.000 -0.011 0.000 0.867 71 D CB 0.338 41.131 40.800 -0.013 0.000 0.960 71 D HN 0.344 nan 8.370 nan 0.000 0.509 72 E N 0.697 120.890 120.200 -0.011 0.000 2.170 72 E HA -0.069 4.282 4.350 0.001 0.000 0.191 72 E C 1.990 178.585 176.600 -0.008 0.000 0.981 72 E CA 0.270 56.664 56.400 -0.009 0.000 0.830 72 E CB 0.438 30.132 29.700 -0.010 0.000 0.775 72 E HN -0.088 nan 8.360 nan 0.000 0.470 73 V N 1.751 121.660 119.914 -0.009 0.000 2.343 73 V HA -0.263 3.858 4.120 0.001 0.000 0.247 73 V C 2.196 178.286 176.094 -0.006 0.000 1.051 73 V CA 1.959 64.255 62.300 -0.007 0.000 1.036 73 V CB -0.399 31.420 31.823 -0.007 0.000 0.654 73 V HN 0.231 nan 8.190 nan 0.000 0.451 74 K N -0.091 120.305 120.400 -0.006 0.000 2.009 74 K HA -0.197 4.124 4.320 0.001 0.000 0.210 74 K C 2.337 178.934 176.600 -0.005 0.000 1.049 74 K CA 1.671 57.955 56.287 -0.006 0.000 0.929 74 K CB -0.351 32.145 32.500 -0.006 0.000 0.714 74 K HN 0.370 nan 8.250 nan 0.000 0.440 75 R N 0.825 121.322 120.500 -0.006 0.000 2.136 75 R HA -0.198 4.143 4.340 0.001 0.000 0.242 75 R C 2.421 178.718 176.300 -0.005 0.000 1.131 75 R CA 1.902 57.999 56.100 -0.005 0.000 0.937 75 R CB -0.729 29.567 30.300 -0.006 0.000 0.863 75 R HN 0.206 nan 8.270 nan 0.000 0.435 76 L N -0.202 121.018 121.223 -0.005 0.000 2.044 76 L HA -0.084 4.256 4.340 0.001 0.000 0.205 76 L C 2.403 179.270 176.870 -0.004 0.000 1.075 76 L CA 1.136 55.973 54.840 -0.005 0.000 0.747 76 L CB -0.510 41.546 42.059 -0.005 0.000 0.903 76 L HN 0.186 nan 8.230 nan 0.000 0.435 77 R N 0.323 120.821 120.500 -0.004 0.000 2.377 77 R HA -0.118 4.223 4.340 0.001 0.000 0.207 77 R C 1.559 177.857 176.300 -0.003 0.000 1.075 77 R CA 0.699 56.797 56.100 -0.004 0.000 1.035 77 R CB -0.011 30.287 30.300 -0.004 0.000 0.857 77 R HN 0.542 nan 8.270 nan 0.000 0.475 78 E N -0.529 119.669 120.200 -0.003 0.000 2.389 78 E HA -0.033 4.318 4.350 0.001 0.000 0.199 78 E C 0.790 177.388 176.600 -0.003 0.000 0.978 78 E CA 0.166 56.565 56.400 -0.003 0.000 0.912 78 E CB 0.406 30.104 29.700 -0.003 0.000 0.907 78 E HN 0.253 nan 8.360 nan 0.000 0.494 79 D N 0.971 121.369 120.400 -0.003 0.000 2.162 79 D HA -0.058 4.583 4.640 0.001 0.000 0.205 79 D C 1.893 178.191 176.300 -0.003 0.000 0.964 79 D CA 0.579 54.577 54.000 -0.003 0.000 0.847 79 D CB 0.169 40.967 40.800 -0.003 0.000 0.988 79 D HN 0.083 nan 8.370 nan 0.000 0.480 80 I N 1.499 122.067 120.570 -0.003 0.000 2.315 80 I HA -0.115 4.056 4.170 0.001 0.000 0.248 80 I C 2.302 178.418 176.117 -0.003 0.000 1.117 80 I CA 0.564 61.862 61.300 -0.003 0.000 1.404 80 I CB -1.085 36.913 38.000 -0.003 0.000 1.071 80 I HN -0.128 nan 8.210 nan 0.000 0.419 81 A N -0.051 122.767 122.820 -0.003 0.000 2.119 81 A HA -0.155 4.166 4.320 0.001 0.000 0.216 81 A C 2.369 179.952 177.584 -0.002 0.000 1.152 81 A CA 1.087 53.123 52.037 -0.002 0.000 0.708 81 A CB -0.274 18.725 19.000 -0.002 0.000 0.805 81 A HN 0.368 nan 8.150 nan 0.000 0.460 82 K N -0.919 119.480 120.400 -0.002 0.000 2.348 82 K HA 0.044 4.365 4.320 0.001 0.000 0.194 82 K C 1.753 178.351 176.600 -0.002 0.000 1.052 82 K CA 0.766 57.052 56.287 -0.002 0.000 1.004 82 K CB 0.192 32.690 32.500 -0.002 0.000 0.873 82 K HN 0.293 nan 8.250 nan 0.000 0.523 83 E N 1.048 121.247 120.200 -0.003 0.000 2.076 83 E HA -0.127 4.224 4.350 0.001 0.000 0.190 83 E C 1.349 177.947 176.600 -0.003 0.000 0.979 83 E CA 1.275 57.673 56.400 -0.003 0.000 0.807 83 E CB -0.099 29.599 29.700 -0.003 0.000 0.761 83 E HN 0.211 nan 8.360 nan 0.000 0.454 84 N N -0.237 118.462 118.700 -0.003 0.000 2.521 84 N HA -0.109 4.632 4.740 0.001 0.000 0.188 84 N C 1.260 176.769 175.510 -0.002 0.000 1.146 84 N CA 0.864 53.913 53.050 -0.002 0.000 0.893 84 N CB 0.085 38.570 38.487 -0.002 0.000 0.975 84 N HN 0.167 nan 8.380 nan 0.000 0.451 85 E N 0.086 120.285 120.200 -0.002 0.000 2.102 85 E HA 0.048 4.399 4.350 0.001 0.000 0.190 85 E C 1.681 178.280 176.600 -0.002 0.000 0.971 85 E CA 0.907 57.306 56.400 -0.002 0.000 0.821 85 E CB -0.404 29.294 29.700 -0.002 0.000 0.777 85 E HN 0.369 nan 8.360 nan 0.000 0.460 86 L N 0.310 121.532 121.223 -0.002 0.000 2.056 86 L HA -0.043 4.298 4.340 0.001 0.000 0.207 86 L C 2.424 179.293 176.870 -0.002 0.000 1.078 86 L CA 1.000 55.839 54.840 -0.002 0.000 0.749 86 L CB -0.495 41.562 42.059 -0.002 0.000 0.901 86 L HN 0.061 nan 8.230 nan 0.000 0.433 87 R N -0.306 120.193 120.500 -0.003 0.000 2.241 87 R HA -0.061 4.280 4.340 0.001 0.000 0.224 87 R C 2.055 178.353 176.300 -0.003 0.000 1.101 87 R CA 1.019 57.117 56.100 -0.003 0.000 0.995 87 R CB -1.145 29.153 30.300 -0.003 0.000 0.870 87 R HN 0.352 nan 8.270 nan 0.000 0.463 88 T N 0.658 115.211 114.554 -0.003 0.000 2.937 88 T HA 0.027 4.378 4.350 0.001 0.000 0.260 88 T C 1.547 176.245 174.700 -0.002 0.000 1.051 88 T CA 0.893 62.991 62.100 -0.002 0.000 1.141 88 T CB 0.169 69.035 68.868 -0.002 0.000 0.879 88 T HN 0.253 nan 8.240 nan 0.000 0.459 89 K N 0.762 121.161 120.400 -0.002 0.000 2.379 89 K HA 0.337 4.658 4.320 0.001 0.000 0.194 89 K C 2.302 178.900 176.600 -0.002 0.000 1.031 89 K CA 0.356 56.642 56.287 -0.002 0.000 1.037 89 K CB 0.160 32.659 32.500 -0.002 0.000 0.824 89 K HN 0.195 nan 8.250 nan 0.000 0.516 90 A N 1.733 124.551 122.820 -0.003 0.000 1.861 90 A HA -0.093 4.228 4.320 0.001 0.000 0.212 90 A C 1.722 179.304 177.584 -0.003 0.000 1.199 90 A CA 0.921 52.957 52.037 -0.003 0.000 0.613 90 A CB -0.194 18.804 19.000 -0.003 0.000 0.846 90 A HN 0.189 nan 8.150 nan 0.000 0.446 91 E N -0.448 119.750 120.200 -0.003 0.000 2.401 91 E HA -0.198 4.153 4.350 0.001 0.000 0.199 91 E C 1.786 178.384 176.600 -0.003 0.000 1.023 91 E CA 1.027 57.425 56.400 -0.004 0.000 0.859 91 E CB 0.054 29.752 29.700 -0.003 0.000 0.780 91 E HN 0.681 nan 8.360 nan 0.000 0.523 92 E N 1.357 121.556 120.200 -0.003 0.000 2.024 92 E HA -0.154 4.197 4.350 0.001 0.000 0.190 92 E C 1.763 178.361 176.600 -0.003 0.000 0.974 92 E CA 1.124 57.522 56.400 -0.003 0.000 0.810 92 E CB -0.060 29.638 29.700 -0.002 0.000 0.775 92 E HN 0.012 nan 8.360 nan 0.000 0.453 93 E N 0.754 120.952 120.200 -0.003 0.000 2.097 93 E HA -0.201 4.150 4.350 0.001 0.000 0.196 93 E C 1.975 178.573 176.600 -0.004 0.000 1.000 93 E CA 1.367 57.766 56.400 -0.003 0.000 0.804 93 E CB -0.698 29.000 29.700 -0.003 0.000 0.740 93 E HN 0.405 nan 8.360 nan 0.000 0.454 94 A N 1.146 123.964 122.820 -0.004 0.000 2.070 94 A HA -0.171 4.149 4.320 0.001 0.000 0.220 94 A C 1.868 179.449 177.584 -0.005 0.000 1.159 94 A CA 1.527 53.561 52.037 -0.005 0.000 0.656 94 A CB -0.152 18.845 19.000 -0.005 0.000 0.800 94 A HN 0.050 nan 8.150 nan 0.000 0.453 95 D N -1.444 118.953 120.400 -0.005 0.000 2.349 95 D HA 0.041 4.682 4.640 0.001 0.000 0.214 95 D C 1.561 177.858 176.300 -0.005 0.000 1.063 95 D CA 0.456 54.453 54.000 -0.005 0.000 0.847 95 D CB 0.148 40.946 40.800 -0.005 0.000 0.933 95 D HN 0.551 nan 8.370 nan 0.000 0.513 96 K N -0.083 120.314 120.400 -0.004 0.000 2.354 96 K HA 0.040 4.361 4.320 0.001 0.000 0.194 96 K C 1.772 178.370 176.600 -0.004 0.000 1.045 96 K CA -0.058 56.227 56.287 -0.003 0.000 1.026 96 K CB 0.372 32.871 32.500 -0.002 0.000 0.866 96 K HN -0.037 nan 8.250 nan 0.000 0.530 97 L N 1.255 122.476 121.223 -0.004 0.000 2.240 97 L HA 0.015 4.356 4.340 0.001 0.000 0.211 97 L C 1.604 178.470 176.870 -0.007 0.000 1.106 97 L CA 1.294 56.131 54.840 -0.005 0.000 0.793 97 L CB -0.505 41.551 42.059 -0.005 0.000 0.927 97 L HN 0.208 nan 8.230 nan 0.000 0.446 98 N N 0.354 119.049 118.700 -0.008 0.000 2.006 98 N HA -0.266 4.475 4.740 0.001 0.000 0.196 98 N C 1.868 177.372 175.510 -0.009 0.000 1.057 98 N CA 1.852 54.896 53.050 -0.010 0.000 0.853 98 N CB -0.157 38.324 38.487 -0.010 0.000 1.051 98 N HN 0.351 nan 8.380 nan 0.000 0.423 99 K N 1.059 121.455 120.400 -0.007 0.000 2.015 99 K HA -0.193 4.128 4.320 0.001 0.000 0.216 99 K C 1.729 178.327 176.600 -0.004 0.000 1.052 99 K CA 1.467 57.751 56.287 -0.005 0.000 0.937 99 K CB -0.041 32.457 32.500 -0.003 0.000 0.719 99 K HN 0.140 nan 8.250 nan 0.000 0.446 100 E N 0.285 120.483 120.200 -0.003 0.000 2.055 100 E HA -0.242 4.109 4.350 0.001 0.000 0.209 100 E C 2.161 178.760 176.600 -0.002 0.000 1.036 100 E CA 1.841 58.240 56.400 -0.001 0.000 0.849 100 E CB -0.652 29.047 29.700 -0.001 0.000 0.767 100 E HN 0.215 nan 8.360 nan 0.000 0.461 101 V N 1.284 121.196 119.914 -0.005 0.000 2.231 101 V HA -0.234 3.886 4.120 0.001 0.000 0.240 101 V C 2.585 178.673 176.094 -0.010 0.000 1.039 101 V CA 2.075 64.371 62.300 -0.006 0.000 0.998 101 V CB -0.768 31.049 31.823 -0.009 0.000 0.639 101 V HN 0.384 nan 8.190 nan 0.000 0.451 102 E N 0.174 120.365 120.200 -0.015 0.000 2.208 102 E HA -0.365 3.986 4.350 0.001 0.000 0.202 102 E C 1.626 178.216 176.600 -0.016 0.000 1.014 102 E CA 2.280 58.666 56.400 -0.022 0.000 0.819 102 E CB -0.213 29.473 29.700 -0.023 0.000 0.735 102 E HN 0.679 nan 8.360 nan 0.000 0.469 103 D N -0.835 119.561 120.400 -0.006 0.000 2.240 103 D HA -0.017 4.623 4.640 0.001 0.000 0.206 103 D C 1.685 177.990 176.300 0.009 0.000 0.963 103 D CA 0.263 54.264 54.000 0.002 0.000 0.863 103 D CB 0.093 40.894 40.800 0.003 0.000 0.973 103 D HN 0.142 nan 8.370 nan 0.000 0.501 104 L N 0.233 121.460 121.223 0.007 0.000 1.973 104 L HA -0.105 4.236 4.340 0.001 0.000 0.208 104 L C 2.229 179.112 176.870 0.020 0.000 1.073 104 L CA 1.711 56.559 54.840 0.013 0.000 0.746 104 L CB -0.981 41.084 42.059 0.009 0.000 0.891 104 L HN -0.015 nan 8.230 nan 0.000 0.433 105 T N -0.268 114.292 114.554 0.010 0.000 2.759 105 T HA -0.208 4.142 4.350 0.001 0.000 0.269 105 T C 1.830 176.543 174.700 0.021 0.000 1.042 105 T CA 1.292 63.398 62.100 0.010 0.000 1.140 105 T CB -0.440 68.416 68.868 -0.020 0.000 0.864 105 T HN 0.519 nan 8.240 nan 0.000 0.455 106 A N 0.792 123.617 122.820 0.008 0.000 1.845 106 A HA -0.106 4.215 4.320 0.001 0.000 0.215 106 A C 2.577 180.218 177.584 0.096 0.000 1.195 106 A CA 2.194 54.246 52.037 0.025 0.000 0.616 106 A CB -1.253 17.752 19.000 0.008 0.000 0.832 106 A HN 0.455 nan 8.150 nan 0.000 0.443 107 S N -0.932 114.810 115.700 0.069 0.000 2.399 107 S HA -0.144 4.327 4.470 0.001 0.000 0.231 107 S C 1.892 176.545 174.600 0.087 0.000 1.022 107 S CA 1.427 59.670 58.200 0.071 0.000 0.983 107 S CB -0.580 62.646 63.200 0.042 0.000 0.803 107 S HN 0.463 nan 8.310 nan 0.000 0.480 108 L N 0.820 122.099 121.223 0.094 0.000 1.956 108 L HA -0.063 4.277 4.340 0.001 0.000 0.216 108 L C 1.921 178.875 176.870 0.141 0.000 1.073 108 L CA 2.194 57.092 54.840 0.097 0.000 0.762 108 L CB -1.131 40.988 42.059 0.099 0.000 0.889 108 L HN 0.376 nan 8.230 nan 0.000 0.433 109 F N 0.911 120.860 119.950 -0.002 0.000 2.032 109 F HA -0.372 4.155 4.527 0.000 0.000 0.297 109 F C 2.415 178.213 175.800 -0.003 0.000 1.125 109 F CA 2.283 60.282 58.000 -0.002 0.000 1.202 109 F CB -0.902 38.096 39.000 -0.003 0.000 0.958 109 F HN 0.316 nan 8.300 nan 0.000 0.491 110 D N 0.142 120.631 120.400 0.149 0.000 2.303 110 D HA -0.254 4.387 4.640 0.001 0.000 0.190 110 D C 2.096 178.370 176.300 -0.044 0.000 1.011 110 D CA 2.141 56.161 54.000 0.033 0.000 0.860 110 D CB -0.581 40.253 40.800 0.057 0.000 0.961 110 D HN 0.398 nan 8.370 nan 0.000 0.453 111 E N 0.363 120.551 120.200 -0.020 0.000 2.150 111 E HA -0.074 4.277 4.350 0.001 0.000 0.193 111 E C 2.103 178.663 176.600 -0.067 0.000 0.985 111 E CA 0.729 57.108 56.400 -0.034 0.000 0.814 111 E CB -0.322 29.372 29.700 -0.011 0.000 0.752 111 E HN 0.295 nan 8.360 nan 0.000 0.466 112 A N 1.454 124.220 122.820 -0.091 0.000 2.024 112 A HA -0.204 4.117 4.320 0.001 0.000 0.220 112 A C 1.868 179.344 177.584 -0.180 0.000 1.164 112 A CA 1.528 53.491 52.037 -0.124 0.000 0.643 112 A CB -0.740 18.173 19.000 -0.145 0.000 0.806 112 A HN 0.297 nan 8.150 nan 0.000 0.451 113 N N -0.858 117.706 118.700 -0.227 0.000 2.354 113 N HA -0.125 4.616 4.740 0.001 0.000 0.179 113 N C 1.644 177.080 175.510 -0.122 0.000 1.021 113 N CA 0.900 53.820 53.050 -0.216 0.000 0.887 113 N CB -0.128 38.217 38.487 -0.238 0.000 0.974 113 N HN 0.599 nan 8.380 nan 0.000 0.437 114 N N 1.133 119.778 118.700 -0.091 0.000 2.300 114 N HA 0.021 4.762 4.740 0.001 0.000 0.179 114 N C 1.562 177.041 175.510 -0.051 0.000 1.016 114 N CA 0.575 53.589 53.050 -0.059 0.000 0.876 114 N CB 0.107 38.570 38.487 -0.041 0.000 0.979 114 N HN 0.131 nan 8.380 nan 0.000 0.432 115 L N -0.348 120.842 121.223 -0.055 0.000 1.988 115 L HA -0.086 4.254 4.340 0.001 0.000 0.207 115 L C 1.987 178.830 176.870 -0.045 0.000 1.071 115 L CA 0.869 55.684 54.840 -0.042 0.000 0.744 115 L CB -0.566 41.469 42.059 -0.040 0.000 0.893 115 L HN 0.053 nan 8.230 nan 0.000 0.433 116 V N 0.128 120.005 119.914 -0.062 0.000 2.828 116 V HA -0.265 3.856 4.120 0.001 0.000 0.260 116 V C 2.489 178.550 176.094 -0.054 0.000 1.101 116 V CA 1.567 63.832 62.300 -0.058 0.000 1.123 116 V CB -0.984 30.792 31.823 -0.077 0.000 0.704 116 V HN 0.478 nan 8.190 nan 0.000 0.493 117 A N -0.513 122.273 122.820 -0.057 0.000 1.911 117 A HA -0.129 4.191 4.320 0.001 0.000 0.212 117 A C 2.173 179.736 177.584 -0.036 0.000 1.189 117 A CA 1.174 53.179 52.037 -0.053 0.000 0.639 117 A CB -0.397 18.570 19.000 -0.055 0.000 0.839 117 A HN 0.498 nan 8.150 nan 0.000 0.449 118 D N 0.644 121.027 120.400 -0.028 0.000 2.095 118 D HA -0.145 4.496 4.640 0.001 0.000 0.192 118 D C 2.161 178.459 176.300 -0.004 0.000 0.990 118 D CA 1.819 55.811 54.000 -0.014 0.000 0.836 118 D CB -0.247 40.545 40.800 -0.014 0.000 0.979 118 D HN 0.259 nan 8.370 nan 0.000 0.447 119 A N 0.916 123.733 122.820 -0.006 0.000 2.042 119 A HA -0.203 4.117 4.320 0.001 0.000 0.222 119 A C 1.654 179.248 177.584 0.018 0.000 1.167 119 A CA 1.187 53.228 52.037 0.006 0.000 0.649 119 A CB -0.424 18.576 19.000 -0.001 0.000 0.809 119 A HN 0.259 nan 8.150 nan 0.000 0.457 123 K N -0.049 120.390 120.400 0.065 0.000 2.520 123 K HA -0.113 4.208 4.320 0.001 0.000 0.197 123 K C 1.506 178.162 176.600 0.094 0.000 1.043 123 K CA 1.191 57.516 56.287 0.062 0.000 0.944 123 K CB -0.076 32.455 32.500 0.052 0.000 0.770 123 K HN 0.157 nan 8.250 nan 0.000 0.480 124 Y N 0.793 121.089 120.300 -0.008 0.000 2.177 124 Y HA -0.033 4.518 4.550 0.001 0.000 0.291 124 Y C 2.243 178.140 175.900 -0.006 0.000 1.117 124 Y CA 1.244 59.339 58.100 -0.007 0.000 1.114 124 Y CB -0.242 38.214 38.460 -0.008 0.000 1.017 124 Y HN -0.021 nan 8.280 nan 0.000 0.505 125 A N -0.277 122.599 122.820 0.093 0.000 2.168 125 A HA -0.010 4.311 4.320 0.001 0.000 0.215 125 A C 2.027 179.590 177.584 -0.034 0.000 1.152 125 A CA 1.171 53.209 52.037 0.001 0.000 0.716 125 A CB -1.073 17.965 19.000 0.064 0.000 0.794 125 A HN 0.573 nan 8.150 nan 0.000 0.465 126 I N 0.237 120.796 120.570 -0.018 0.000 2.761 126 I HA -0.179 3.992 4.170 0.001 0.000 0.261 126 I C 2.339 178.428 176.117 -0.047 0.000 1.198 126 I CA 1.248 62.535 61.300 -0.022 0.000 1.482 126 I CB -0.235 37.763 38.000 -0.003 0.000 1.100 126 I HN 0.601 nan 8.210 nan 0.000 0.445 127 E N 1.629 121.779 120.200 -0.084 0.000 2.418 127 E HA -0.135 4.216 4.350 0.001 0.000 0.197 127 E C 1.988 178.524 176.600 -0.107 0.000 1.026 127 E CA 0.801 57.141 56.400 -0.100 0.000 0.862 127 E CB -0.146 29.465 29.700 -0.148 0.000 0.799 127 E HN 0.536 nan 8.360 nan 0.000 0.518 128 I N 0.925 121.430 120.570 -0.108 0.000 2.500 128 I HA -0.158 4.013 4.170 0.001 0.000 0.252 128 I C 2.126 178.211 176.117 -0.054 0.000 1.142 128 I CA 0.737 61.984 61.300 -0.087 0.000 1.451 128 I CB -0.006 37.948 38.000 -0.077 0.000 1.093 128 I HN 0.174 nan 8.210 nan 0.000 0.430 129 L N -0.070 121.127 121.223 -0.042 0.000 2.509 129 L HA 0.043 4.384 4.340 0.001 0.000 0.222 129 L C 1.404 178.258 176.870 -0.028 0.000 1.123 129 L CA 0.766 55.588 54.840 -0.029 0.000 0.856 129 L CB -0.530 41.516 42.059 -0.020 0.000 0.985 129 L HN 0.302 nan 8.230 nan 0.000 0.456 130 N N -0.085 118.594 118.700 -0.035 0.000 2.325 130 N HA -0.008 4.733 4.740 0.001 0.000 0.182 130 N C 1.281 176.771 175.510 -0.033 0.000 1.088 130 N CA 0.111 53.142 53.050 -0.031 0.000 0.879 130 N CB 0.422 38.890 38.487 -0.032 0.000 0.983 130 N HN 0.240 nan 8.380 nan 0.000 0.471 131 K N 0.773 121.149 120.400 -0.041 0.000 2.367 131 K HA 0.088 4.409 4.320 0.001 0.000 0.194 131 K C 1.816 178.398 176.600 -0.031 0.000 1.027 131 K CA 0.158 56.421 56.287 -0.039 0.000 1.075 131 K CB 0.435 32.903 32.500 -0.053 0.000 0.845 131 K HN 0.218 nan 8.250 nan 0.000 0.529 132 R N -0.288 120.195 120.500 -0.028 0.000 2.225 132 R HA 0.102 4.443 4.340 0.001 0.000 0.194 132 R C 1.604 177.894 176.300 -0.017 0.000 0.949 132 R CA 0.068 56.155 56.100 -0.022 0.000 1.088 132 R CB -0.285 30.003 30.300 -0.021 0.000 1.106 132 R HN -0.030 nan 8.270 nan 0.000 0.566 133 L N 2.584 123.797 121.223 -0.017 0.000 2.599 133 L HA 0.143 4.483 4.340 0.001 0.000 0.230 133 L C 1.209 178.071 176.870 -0.013 0.000 1.141 133 L CA 1.561 56.392 54.840 -0.014 0.000 0.877 133 L CB 0.340 42.392 42.059 -0.013 0.000 1.009 133 L HN 0.555 nan 8.230 nan 0.000 0.447 134 T N -6.678 107.867 114.554 -0.015 0.000 2.955 134 T HA 0.083 4.434 4.350 0.001 0.000 0.251 134 T C 1.508 176.200 174.700 -0.014 0.000 1.002 134 T CA 0.145 62.237 62.100 -0.014 0.000 0.970 134 T CB -0.090 68.769 68.868 -0.016 0.000 1.091 134 T HN 0.241 nan 8.240 nan 0.000 0.495 135 E N 1.124 121.315 120.200 -0.015 0.000 2.427 135 E HA 0.049 4.400 4.350 0.001 0.000 0.196 135 E C 1.857 178.450 176.600 -0.012 0.000 1.028 135 E CA 0.379 56.770 56.400 -0.014 0.000 0.864 135 E CB 0.074 29.764 29.700 -0.017 0.000 0.813 135 E HN 0.581 nan 8.360 nan 0.000 0.514 136 Q N -0.427 119.367 119.800 -0.011 0.000 2.360 136 Q HA 0.110 4.451 4.340 0.001 0.000 0.202 136 Q C 1.172 177.167 176.000 -0.008 0.000 0.915 136 Q CA 0.125 55.922 55.803 -0.009 0.000 0.943 136 Q CB 0.637 29.369 28.738 -0.009 0.000 1.064 136 Q HN 0.306 nan 8.270 nan 0.000 0.511 137 L N -0.757 120.461 121.223 -0.008 0.000 2.728 137 L HA 0.228 4.568 4.340 0.001 0.000 0.238 137 L C 1.805 178.670 176.870 -0.007 0.000 1.143 137 L CA 0.081 54.917 54.840 -0.007 0.000 0.937 137 L CB 0.168 42.223 42.059 -0.008 0.000 1.225 137 L HN 0.096 nan 8.230 nan 0.000 0.507 138 R N 0.232 120.727 120.500 -0.008 0.000 2.175 138 R HA 0.034 4.375 4.340 0.001 0.000 0.202 138 R C 1.369 177.665 176.300 -0.006 0.000 1.018 138 R CA 0.611 56.707 56.100 -0.007 0.000 1.029 138 R CB 0.477 30.772 30.300 -0.008 0.000 0.959 138 R HN 0.366 nan 8.270 nan 0.000 0.480 139 E N -0.041 120.155 120.200 -0.006 0.000 2.364 139 E HA 0.017 4.368 4.350 0.001 0.000 0.196 139 E C 0.439 177.036 176.600 -0.005 0.000 0.990 139 E CA 0.096 56.493 56.400 -0.005 0.000 0.886 139 E CB 0.608 30.304 29.700 -0.006 0.000 0.866 139 E HN 0.047 nan 8.360 nan 0.000 0.493 140 K N 0.000 120.397 120.400 -0.005 0.000 2.780 140 K HA 0.000 4.321 4.320 0.001 0.000 0.191 140 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 140 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543