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_K DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK DXLLDTL 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 1.067 121.267 120.200 -0.000 0.000 2.273 32 E HA -0.263 4.087 4.350 0.000 0.000 0.198 32 E C 1.469 178.069 176.600 -0.000 0.000 1.002 32 E CA 1.813 58.213 56.400 -0.000 0.000 0.828 32 E CB 0.169 29.869 29.700 -0.000 0.000 0.747 32 E HN 0.374 nan 8.360 nan 0.000 0.491 33 E N 0.180 120.380 120.200 -0.000 0.000 2.166 33 E HA -0.046 4.304 4.350 0.000 0.000 0.192 33 E C 1.939 178.538 176.600 -0.001 0.000 0.967 33 E CA 0.522 56.922 56.400 -0.000 0.000 0.840 33 E CB 0.094 29.794 29.700 -0.001 0.000 0.795 33 E HN -0.009 nan 8.360 nan 0.000 0.470 34 Q N -0.026 119.774 119.800 -0.001 0.000 2.079 34 Q HA -0.071 4.270 4.340 0.000 0.000 0.200 34 Q C 2.129 178.129 176.000 -0.001 0.000 0.974 34 Q CA 0.826 56.628 55.803 -0.001 0.000 0.840 34 Q CB -0.294 28.443 28.738 -0.001 0.000 0.898 34 Q HN 0.303 nan 8.270 nan 0.000 0.430 35 L N 1.454 122.677 121.223 -0.001 0.000 2.265 35 L HA -0.107 4.233 4.340 0.000 0.000 0.215 35 L C 1.678 178.548 176.870 -0.000 0.000 1.117 35 L CA 1.430 56.270 54.840 -0.000 0.000 0.782 35 L CB -0.483 41.576 42.059 -0.000 0.000 0.914 35 L HN 0.107 nan 8.230 nan 0.000 0.441 36 N N -0.062 118.638 118.700 -0.000 0.000 2.207 36 N HA -0.182 4.558 4.740 0.000 0.000 0.182 36 N C 1.866 177.376 175.510 -0.000 0.000 1.020 36 N CA 1.262 54.312 53.050 -0.000 0.000 0.858 36 N CB 0.012 38.499 38.487 -0.000 0.000 0.991 36 N HN 0.436 nan 8.380 nan 0.000 0.427 37 K N 0.099 120.498 120.400 -0.001 0.000 2.057 37 K HA -0.005 4.315 4.320 0.000 0.000 0.206 37 K C 1.927 178.526 176.600 -0.001 0.000 1.050 37 K CA 1.061 57.347 56.287 -0.001 0.000 0.935 37 K CB -0.261 32.238 32.500 -0.001 0.000 0.715 37 K HN -0.024 nan 8.250 nan 0.000 0.439 38 S N 0.514 116.213 115.700 -0.001 0.000 2.442 38 S HA -0.103 4.367 4.470 0.000 0.000 0.236 38 S C 1.703 176.302 174.600 -0.001 0.000 1.007 38 S CA 0.846 59.045 58.200 -0.001 0.000 0.965 38 S CB -0.130 63.069 63.200 -0.001 0.000 0.773 38 S HN 0.381 nan 8.310 nan 0.000 0.504 39 L N 1.590 122.813 121.223 -0.000 0.000 2.116 39 L HA 0.373 4.713 4.340 0.000 0.000 0.200 39 L C 2.023 178.893 176.870 0.000 0.000 1.084 39 L CA 1.723 56.563 54.840 0.000 0.000 0.766 39 L CB -0.790 41.270 42.059 0.001 0.000 0.930 39 L HN 0.083 nan 8.230 nan 0.000 0.453 40 K N -1.218 119.182 120.400 0.000 0.000 2.585 40 K HA -0.082 4.238 4.320 0.000 0.000 0.194 40 K C 1.011 177.611 176.600 0.000 0.000 1.037 40 K CA 1.265 57.553 56.287 0.001 0.000 0.964 40 K CB -0.021 32.480 32.500 0.001 0.000 0.787 40 K HN 0.456 nan 8.250 nan 0.000 0.488 41 T N 0.285 114.839 114.554 -0.000 0.000 3.023 41 T HA 0.122 4.472 4.350 0.000 0.000 0.249 41 T C 1.358 176.057 174.700 -0.001 0.000 1.050 41 T CA -0.060 62.039 62.100 -0.001 0.000 1.088 41 T CB 0.240 69.106 68.868 -0.003 0.000 0.946 41 T HN 0.087 nan 8.240 nan 0.000 0.480 42 I N 1.904 122.474 120.570 -0.001 0.000 2.676 42 I HA 0.066 4.236 4.170 0.000 0.000 0.259 42 I C 2.569 178.687 176.117 0.002 0.000 1.194 42 I CA 0.653 61.953 61.300 -0.000 0.000 1.473 42 I CB -0.985 37.015 38.000 0.000 0.000 1.096 42 I HN 0.166 nan 8.210 nan 0.000 0.443 43 A N -0.544 122.277 122.820 0.002 0.000 1.975 43 A HA -0.095 4.225 4.320 0.000 0.000 0.215 43 A C 2.521 180.108 177.584 0.004 0.000 1.170 43 A CA 1.424 53.463 52.037 0.004 0.000 0.656 43 A CB -0.373 18.629 19.000 0.003 0.000 0.821 43 A HN 0.352 nan 8.150 nan 0.000 0.449 44 S N -0.831 114.871 115.700 0.003 0.000 2.395 44 S HA -0.167 4.303 4.470 0.000 0.000 0.225 44 S C 2.175 176.777 174.600 0.003 0.000 1.027 44 S CA 1.398 59.600 58.200 0.003 0.000 0.965 44 S CB -0.304 62.897 63.200 0.001 0.000 0.812 44 S HN 0.663 nan 8.310 nan 0.000 0.482 45 Q N 0.915 120.716 119.800 0.001 0.000 2.079 45 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 45 Q C 2.272 178.274 176.000 0.004 0.000 0.974 45 Q CA 1.371 57.173 55.803 -0.001 0.000 0.840 45 Q CB -0.305 28.430 28.738 -0.004 0.000 0.898 45 Q HN 0.489 nan 8.270 nan 0.000 0.430 46 K N 0.147 120.551 120.400 0.006 0.000 2.032 46 K HA -0.209 4.111 4.320 0.000 0.000 0.209 46 K C 1.926 178.536 176.600 0.016 0.000 1.048 46 K CA 1.400 57.693 56.287 0.010 0.000 0.927 46 K CB -0.334 32.172 32.500 0.009 0.000 0.712 46 K HN 0.272 nan 8.250 nan 0.000 0.441 47 A N 1.308 124.137 122.820 0.015 0.000 1.873 47 A HA -0.178 4.142 4.320 0.000 0.000 0.218 47 A C 2.422 180.022 177.584 0.027 0.000 1.193 47 A CA 2.470 54.518 52.037 0.019 0.000 0.629 47 A CB -1.077 17.931 19.000 0.015 0.000 0.826 47 A HN 0.550 nan 8.150 nan 0.000 0.447 48 A N 0.097 122.930 122.820 0.021 0.000 1.859 48 A HA -0.210 4.110 4.320 0.000 0.000 0.218 48 A C 2.157 179.770 177.584 0.049 0.000 1.209 48 A CA 1.898 53.951 52.037 0.027 0.000 0.639 48 A CB -0.905 18.099 19.000 0.007 0.000 0.835 48 A HN 0.542 nan 8.150 nan 0.000 0.450 49 I N -0.678 119.914 120.570 0.036 0.000 2.151 49 I HA -0.307 3.863 4.170 0.000 0.000 0.243 49 I C 2.615 178.785 176.117 0.088 0.000 1.080 49 I CA 2.067 63.402 61.300 0.058 0.000 1.339 49 I CB -0.567 37.452 38.000 0.032 0.000 1.039 49 I HN 0.616 nan 8.210 nan 0.000 0.409 50 E N 1.191 121.425 120.200 0.057 0.000 2.209 50 E HA -0.237 4.113 4.350 0.000 0.000 0.196 50 E C 1.826 178.459 176.600 0.055 0.000 0.993 50 E CA 1.293 57.724 56.400 0.050 0.000 0.819 50 E CB 0.092 29.811 29.700 0.032 0.000 0.745 50 E HN 0.464 nan 8.360 nan 0.000 0.477 51 N N -0.541 118.200 118.700 0.068 0.000 2.290 51 N HA -0.127 4.613 4.740 0.000 0.000 0.179 51 N C 1.467 177.023 175.510 0.076 0.000 1.016 51 N CA 0.856 53.943 53.050 0.060 0.000 0.871 51 N CB -0.362 38.160 38.487 0.059 0.000 0.987 51 N HN 0.297 nan 8.380 nan 0.000 0.431 52 Y N 1.886 122.182 120.300 -0.007 0.000 2.263 52 Y HA 0.034 4.584 4.550 0.000 0.000 0.292 52 Y C 1.795 177.688 175.900 -0.012 0.000 1.130 52 Y CA 1.370 59.462 58.100 -0.015 0.000 1.179 52 Y CB -0.290 38.158 38.460 -0.021 0.000 0.998 52 Y HN 0.081 nan 8.280 nan 0.000 0.532 53 N N -0.449 118.330 118.700 0.133 0.000 2.188 53 N HA -0.217 4.523 4.740 0.000 0.000 0.184 53 N C 1.942 177.435 175.510 -0.028 0.000 1.018 53 N CA 0.921 54.006 53.050 0.059 0.000 0.858 53 N CB -0.166 38.371 38.487 0.084 0.000 0.989 53 N HN 0.433 nan 8.380 nan 0.000 0.426 54 Q N 1.161 120.948 119.800 -0.020 0.000 2.123 54 Q HA -0.114 4.226 4.340 0.000 0.000 0.199 54 Q C 2.140 178.104 176.000 -0.060 0.000 0.966 54 Q CA 0.887 56.674 55.803 -0.026 0.000 0.845 54 Q CB -0.070 28.665 28.738 -0.005 0.000 0.907 54 Q HN 0.311 nan 8.270 nan 0.000 0.439 55 L N 1.584 122.741 121.223 -0.111 0.000 2.017 55 L HA -0.121 4.219 4.340 0.000 0.000 0.208 55 L C 2.431 179.201 176.870 -0.165 0.000 1.073 55 L CA 1.946 56.707 54.840 -0.132 0.000 0.745 55 L CB -0.529 41.428 42.059 -0.170 0.000 0.894 55 L HN 0.075 nan 8.230 nan 0.000 0.432 56 K N -0.679 119.517 120.400 -0.339 0.000 2.209 56 K HA -0.234 4.086 4.320 0.000 0.000 0.204 56 K C 2.059 178.640 176.600 -0.033 0.000 1.048 56 K CA 1.443 57.578 56.287 -0.254 0.000 0.940 56 K CB -0.024 32.254 32.500 -0.371 0.000 0.729 56 K HN 0.561 nan 8.250 nan 0.000 0.451 57 E N 0.739 120.916 120.200 -0.038 0.000 2.028 57 E HA -0.196 4.154 4.350 0.000 0.000 0.191 57 E C 1.204 177.818 176.600 0.024 0.000 0.988 57 E CA 1.505 57.907 56.400 0.003 0.000 0.799 57 E CB 0.102 29.799 29.700 -0.005 0.000 0.755 57 E HN 0.257 nan 8.360 nan 0.000 0.447 58 D N -0.138 120.272 120.400 0.016 0.000 2.144 58 D HA -0.184 4.456 4.640 0.000 0.000 0.199 58 D C 1.739 178.072 176.300 0.056 0.000 0.984 58 D CA 0.959 54.972 54.000 0.022 0.000 0.834 58 D CB -0.592 40.215 40.800 0.012 0.000 0.955 58 D HN 0.306 nan 8.370 nan 0.000 0.465 59 Y N 2.141 122.398 120.300 -0.072 0.000 2.030 59 Y HA -0.299 4.251 4.550 0.000 0.000 0.274 59 Y C 1.947 177.819 175.900 -0.047 0.000 1.153 59 Y CA 2.113 60.174 58.100 -0.064 0.000 1.115 59 Y CB -0.642 37.765 38.460 -0.088 0.000 0.969 59 Y HN -0.043 nan 8.280 nan 0.000 0.488 60 N N -0.975 117.842 118.700 0.195 0.000 2.060 60 N HA -0.243 4.497 4.740 0.000 0.000 0.195 60 N C 1.641 177.118 175.510 -0.055 0.000 1.028 60 N CA 2.089 55.171 53.050 0.054 0.000 0.861 60 N CB -0.351 38.199 38.487 0.104 0.000 1.029 60 N HN 0.399 nan 8.380 nan 0.000 0.428 61 T N 1.181 115.717 114.554 -0.030 0.000 2.720 61 T HA -0.129 4.221 4.350 0.000 0.000 0.268 61 T C 1.837 176.490 174.700 -0.077 0.000 1.037 61 T CA 0.772 62.847 62.100 -0.041 0.000 1.144 61 T CB -0.222 68.632 68.868 -0.023 0.000 0.864 61 T HN 0.135 nan 8.240 nan 0.000 0.444 62 L N 0.663 121.818 121.223 -0.113 0.000 2.291 62 L HA 0.167 4.507 4.340 0.000 0.000 0.214 62 L C 2.252 178.994 176.870 -0.212 0.000 1.120 62 L CA 1.416 56.170 54.840 -0.144 0.000 0.799 62 L CB -0.263 41.708 42.059 -0.146 0.000 0.925 62 L HN 0.063 nan 8.230 nan 0.000 0.446 63 K N -0.872 119.355 120.400 -0.289 0.000 2.228 63 K HA -0.085 4.235 4.320 0.000 0.000 0.202 63 K C 2.086 178.596 176.600 -0.151 0.000 1.051 63 K CA 0.613 56.720 56.287 -0.299 0.000 0.960 63 K CB 0.155 32.433 32.500 -0.370 0.000 0.743 63 K HN 0.296 nan 8.250 nan 0.000 0.458 64 R N 0.720 121.156 120.500 -0.107 0.000 2.056 64 R HA -0.069 4.271 4.340 0.000 0.000 0.227 64 R C 2.149 178.412 176.300 -0.060 0.000 1.149 64 R CA 1.639 57.701 56.100 -0.064 0.000 0.937 64 R CB -0.381 29.892 30.300 -0.045 0.000 0.835 64 R HN 0.243 nan 8.270 nan 0.000 0.430 65 E N 0.909 121.072 120.200 -0.061 0.000 2.136 65 E HA -0.274 4.076 4.350 0.000 0.000 0.202 65 E C 1.992 178.560 176.600 -0.053 0.000 1.019 65 E CA 1.421 57.790 56.400 -0.052 0.000 0.819 65 E CB -0.269 29.400 29.700 -0.052 0.000 0.739 65 E HN 0.112 nan 8.360 nan 0.000 0.458 66 L N 0.857 122.039 121.223 -0.070 0.000 2.046 66 L HA -0.172 4.168 4.340 0.000 0.000 0.208 66 L C 2.464 179.306 176.870 -0.048 0.000 1.077 66 L CA 1.883 56.686 54.840 -0.062 0.000 0.747 66 L CB -0.687 41.324 42.059 -0.080 0.000 0.896 66 L HN -0.006 nan 8.230 nan 0.000 0.432 67 S N -0.751 114.920 115.700 -0.049 0.000 2.365 67 S HA -0.244 4.226 4.470 0.000 0.000 0.225 67 S C 1.761 176.345 174.600 -0.027 0.000 1.039 67 S CA 1.785 59.964 58.200 -0.035 0.000 1.033 67 S CB -0.478 62.703 63.200 -0.033 0.000 0.887 67 S HN 0.595 nan 8.310 nan 0.000 0.447 68 D N 1.130 121.513 120.400 -0.028 0.000 2.087 68 D HA -0.084 4.556 4.640 0.000 0.000 0.192 68 D C 2.006 178.294 176.300 -0.021 0.000 0.993 68 D CA 1.003 54.989 54.000 -0.022 0.000 0.828 68 D CB -0.400 40.387 40.800 -0.022 0.000 0.968 68 D HN 0.352 nan 8.370 nan 0.000 0.448 69 R N 1.221 121.707 120.500 -0.024 0.000 2.377 69 R HA -0.040 4.300 4.340 0.000 0.000 0.207 69 R C 0.931 177.219 176.300 -0.020 0.000 1.075 69 R CA 0.416 56.503 56.100 -0.021 0.000 1.035 69 R CB -0.336 29.950 30.300 -0.024 0.000 0.857 69 R HN 0.337 nan 8.270 nan 0.000 0.475 70 D N 0.440 120.827 120.400 -0.020 0.000 2.277 70 D HA -0.044 4.596 4.640 0.000 0.000 0.209 70 D C 0.901 177.193 176.300 -0.014 0.000 0.970 70 D CA 0.644 54.634 54.000 -0.017 0.000 0.874 70 D CB 0.218 41.006 40.800 -0.019 0.000 0.982 70 D HN 0.074 nan 8.370 nan 0.000 0.504 71 D N 1.133 121.525 120.400 -0.013 0.000 2.091 71 D HA -0.078 4.562 4.640 0.000 0.000 0.199 71 D C 1.888 178.182 176.300 -0.010 0.000 0.980 71 D CA 0.642 54.635 54.000 -0.011 0.000 0.831 71 D CB -0.157 40.637 40.800 -0.011 0.000 0.987 71 D HN 0.220 nan 8.370 nan 0.000 0.460 72 E N 0.267 120.461 120.200 -0.011 0.000 2.086 72 E HA -0.201 4.149 4.350 0.000 0.000 0.205 72 E C 2.201 178.796 176.600 -0.009 0.000 1.027 72 E CA 1.262 57.656 56.400 -0.010 0.000 0.830 72 E CB -0.084 29.609 29.700 -0.011 0.000 0.751 72 E HN 0.048 nan 8.360 nan 0.000 0.456 73 V N 1.229 121.137 119.914 -0.010 0.000 2.252 73 V HA -0.327 3.793 4.120 0.000 0.000 0.249 73 V C 2.266 178.356 176.094 -0.007 0.000 1.056 73 V CA 2.049 64.344 62.300 -0.009 0.000 1.022 73 V CB -0.459 31.359 31.823 -0.009 0.000 0.641 73 V HN 0.240 nan 8.190 nan 0.000 0.445 74 K N -0.378 120.017 120.400 -0.007 0.000 2.002 74 K HA -0.170 4.150 4.320 0.000 0.000 0.209 74 K C 2.404 179.001 176.600 -0.006 0.000 1.048 74 K CA 1.649 57.932 56.287 -0.006 0.000 0.930 74 K CB -0.293 32.204 32.500 -0.006 0.000 0.714 74 K HN 0.382 nan 8.250 nan 0.000 0.438 75 R N 0.818 121.314 120.500 -0.006 0.000 2.103 75 R HA -0.159 4.181 4.340 0.000 0.000 0.242 75 R C 2.422 178.719 176.300 -0.005 0.000 1.142 75 R CA 1.449 57.546 56.100 -0.005 0.000 0.960 75 R CB -0.548 29.749 30.300 -0.006 0.000 0.858 75 R HN 0.180 nan 8.270 nan 0.000 0.439 76 L N 0.154 121.374 121.223 -0.006 0.000 1.961 76 L HA -0.183 4.157 4.340 0.000 0.000 0.210 76 L C 2.551 179.418 176.870 -0.005 0.000 1.072 76 L CA 1.504 56.341 54.840 -0.005 0.000 0.749 76 L CB -0.594 41.462 42.059 -0.006 0.000 0.889 76 L HN 0.165 nan 8.230 nan 0.000 0.432 77 R N 0.120 120.617 120.500 -0.005 0.000 2.185 77 R HA -0.225 4.115 4.340 0.000 0.000 0.247 77 R C 2.098 178.396 176.300 -0.004 0.000 1.159 77 R CA 1.694 57.792 56.100 -0.004 0.000 0.988 77 R CB -0.363 29.935 30.300 -0.004 0.000 0.871 77 R HN 0.557 nan 8.270 nan 0.000 0.458 78 E N 0.202 120.399 120.200 -0.004 0.000 2.076 78 E HA -0.116 4.234 4.350 0.000 0.000 0.190 78 E C 0.993 177.592 176.600 -0.003 0.000 0.979 78 E CA 0.978 57.376 56.400 -0.003 0.000 0.807 78 E CB 0.049 29.747 29.700 -0.003 0.000 0.761 78 E HN 0.315 nan 8.360 nan 0.000 0.454 79 D N 0.097 120.495 120.400 -0.003 0.000 2.363 79 D HA -0.027 4.613 4.640 0.000 0.000 0.226 79 D C 1.240 177.538 176.300 -0.003 0.000 1.020 79 D CA 0.413 54.411 54.000 -0.003 0.000 0.892 79 D CB 0.279 41.077 40.800 -0.003 0.000 0.900 79 D HN 0.111 nan 8.370 nan 0.000 0.531 80 I N 0.100 120.668 120.570 -0.003 0.000 2.729 80 I HA 0.086 4.256 4.170 0.000 0.000 0.256 80 I C 2.122 178.237 176.117 -0.003 0.000 1.115 80 I CA 0.430 61.728 61.300 -0.003 0.000 1.446 80 I CB -0.833 37.165 38.000 -0.003 0.000 1.176 80 I HN -0.084 nan 8.210 nan 0.000 0.446 81 A N 0.496 123.314 122.820 -0.003 0.000 2.216 81 A HA -0.176 4.144 4.320 0.000 0.000 0.214 81 A C 2.293 179.875 177.584 -0.002 0.000 1.160 81 A CA 1.365 53.401 52.037 -0.002 0.000 0.725 81 A CB -0.333 18.666 19.000 -0.002 0.000 0.784 81 A HN 0.399 nan 8.150 nan 0.000 0.472 82 K N -0.519 119.880 120.400 -0.002 0.000 2.225 82 K HA -0.010 4.310 4.320 0.000 0.000 0.204 82 K C 1.853 178.452 176.600 -0.002 0.000 1.047 82 K CA 0.907 57.193 56.287 -0.002 0.000 0.970 82 K CB -0.046 32.453 32.500 -0.002 0.000 0.939 82 K HN 0.194 nan 8.250 nan 0.000 0.472 83 E N 1.140 121.339 120.200 -0.002 0.000 2.267 83 E HA -0.136 4.214 4.350 0.000 0.000 0.197 83 E C 1.041 177.640 176.600 -0.002 0.000 0.998 83 E CA 1.363 57.762 56.400 -0.002 0.000 0.830 83 E CB -0.003 29.695 29.700 -0.003 0.000 0.751 83 E HN 0.290 nan 8.360 nan 0.000 0.491 84 N N -0.215 118.484 118.700 -0.002 0.000 2.254 84 N HA -0.011 4.729 4.740 0.000 0.000 0.190 84 N C 0.552 176.061 175.510 -0.002 0.000 1.107 84 N CA 0.277 53.326 53.050 -0.002 0.000 0.869 84 N CB 0.422 38.907 38.487 -0.002 0.000 0.983 84 N HN 0.252 nan 8.380 nan 0.000 0.487 85 E N 0.146 120.344 120.200 -0.002 0.000 2.498 85 E HA 0.234 4.584 4.350 0.000 0.000 0.203 85 E C 1.296 177.895 176.600 -0.002 0.000 1.013 85 E CA -0.016 56.383 56.400 -0.002 0.000 0.927 85 E CB 0.428 30.128 29.700 -0.002 0.000 1.012 85 E HN 0.180 nan 8.360 nan 0.000 0.482 86 L N -0.557 120.665 121.223 -0.002 0.000 2.609 86 L HA 0.205 4.545 4.340 0.000 0.000 0.230 86 L C 2.315 179.184 176.870 -0.002 0.000 1.064 86 L CA -0.237 54.602 54.840 -0.002 0.000 0.873 86 L CB 0.043 42.101 42.059 -0.002 0.000 1.139 86 L HN 0.005 nan 8.230 nan 0.000 0.490 87 R N 0.556 121.055 120.500 -0.002 0.000 2.082 87 R HA -0.094 4.247 4.340 0.000 0.000 0.228 87 R C 1.839 178.138 176.300 -0.002 0.000 1.140 87 R CA 2.015 58.114 56.100 -0.002 0.000 0.920 87 R CB -0.959 29.340 30.300 -0.002 0.000 0.828 87 R HN 0.175 nan 8.270 nan 0.000 0.430 88 T N 1.843 116.396 114.554 -0.002 0.000 3.139 88 T HA -0.093 4.257 4.350 0.000 0.000 0.267 88 T C 1.531 176.230 174.700 -0.002 0.000 1.164 88 T CA 1.007 63.106 62.100 -0.002 0.000 1.075 88 T CB 0.044 68.911 68.868 -0.002 0.000 0.904 88 T HN 0.309 nan 8.240 nan 0.000 0.540 89 K N 1.400 121.799 120.400 -0.002 0.000 2.019 89 K HA 0.154 4.474 4.320 0.000 0.000 0.209 89 K C 2.636 179.235 176.600 -0.001 0.000 1.032 89 K CA 0.885 57.171 56.287 -0.001 0.000 0.947 89 K CB -0.402 32.097 32.500 -0.001 0.000 0.757 89 K HN 0.167 nan 8.250 nan 0.000 0.444 90 A N 1.595 124.414 122.820 -0.002 0.000 1.940 90 A HA -0.190 4.130 4.320 0.000 0.000 0.219 90 A C 1.778 179.361 177.584 -0.002 0.000 1.176 90 A CA 1.797 53.833 52.037 -0.002 0.000 0.631 90 A CB -0.649 18.350 19.000 -0.002 0.000 0.814 90 A HN 0.592 nan 8.150 nan 0.000 0.446 91 E N -0.554 119.645 120.200 -0.002 0.000 2.339 91 E HA -0.227 4.123 4.350 0.000 0.000 0.201 91 E C 1.642 178.241 176.600 -0.002 0.000 1.015 91 E CA 1.472 57.871 56.400 -0.002 0.000 0.841 91 E CB -0.070 29.629 29.700 -0.002 0.000 0.754 91 E HN 0.811 nan 8.360 nan 0.000 0.508 92 E N -0.204 119.995 120.200 -0.002 0.000 2.306 92 E HA -0.017 4.333 4.350 0.000 0.000 0.201 92 E C 1.440 178.040 176.600 -0.001 0.000 0.874 92 E CA -0.045 56.354 56.400 -0.002 0.000 0.972 92 E CB 0.109 29.808 29.700 -0.001 0.000 0.957 92 E HN 0.078 nan 8.360 nan 0.000 0.492 93 E N 0.840 121.039 120.200 -0.001 0.000 2.516 93 E HA -0.051 4.299 4.350 0.000 0.000 0.199 93 E C 1.423 178.023 176.600 -0.001 0.000 1.069 93 E CA 0.429 56.828 56.400 -0.001 0.000 0.876 93 E CB 0.132 29.831 29.700 -0.001 0.000 0.843 93 E HN 0.225 nan 8.360 nan 0.000 0.530 94 A N 0.539 123.358 122.820 -0.002 0.000 1.924 94 A HA -0.057 4.263 4.320 0.000 0.000 0.211 94 A C 1.788 179.371 177.584 -0.002 0.000 1.198 94 A CA 0.668 52.704 52.037 -0.002 0.000 0.657 94 A CB 0.044 19.043 19.000 -0.002 0.000 0.852 94 A HN 0.190 nan 8.150 nan 0.000 0.454 95 D N -0.034 120.364 120.400 -0.002 0.000 2.178 95 D HA -0.144 4.496 4.640 0.000 0.000 0.201 95 D C 1.794 178.094 176.300 -0.001 0.000 0.980 95 D CA 1.183 55.182 54.000 -0.002 0.000 0.842 95 D CB -0.085 40.714 40.800 -0.002 0.000 0.948 95 D HN 0.531 nan 8.370 nan 0.000 0.472 96 K N 0.429 120.828 120.400 -0.001 0.000 2.152 96 K HA -0.179 4.141 4.320 0.000 0.000 0.206 96 K C 2.068 178.668 176.600 0.000 0.000 1.048 96 K CA 0.721 57.008 56.287 -0.000 0.000 0.933 96 K CB 0.017 32.517 32.500 -0.000 0.000 0.721 96 K HN 0.030 nan 8.250 nan 0.000 0.447 97 L N 1.151 122.373 121.223 -0.000 0.000 2.071 97 L HA -0.035 4.305 4.340 0.000 0.000 0.201 97 L C 1.656 178.525 176.870 -0.001 0.000 1.076 97 L CA 1.450 56.290 54.840 -0.000 0.000 0.755 97 L CB -0.608 41.451 42.059 -0.001 0.000 0.915 97 L HN 0.142 nan 8.230 nan 0.000 0.445 98 N N 0.092 118.790 118.700 -0.002 0.000 2.069 98 N HA -0.172 4.568 4.740 0.000 0.000 0.191 98 N C 1.521 177.029 175.510 -0.003 0.000 1.031 98 N CA 1.149 54.197 53.050 -0.003 0.000 0.852 98 N CB -0.319 38.165 38.487 -0.005 0.000 1.018 98 N HN 0.292 nan 8.380 nan 0.000 0.423 99 K N 1.117 121.515 120.400 -0.002 0.000 2.574 99 K HA -0.077 4.243 4.320 0.000 0.000 0.193 99 K C 1.479 178.080 176.600 0.001 0.000 1.035 99 K CA 0.402 56.688 56.287 -0.001 0.000 0.982 99 K CB 0.180 32.679 32.500 -0.001 0.000 0.795 99 K HN 0.374 nan 8.250 nan 0.000 0.491 100 E N -0.028 120.173 120.200 0.001 0.000 2.251 100 E HA -0.024 4.326 4.350 0.000 0.000 0.194 100 E C 1.598 178.200 176.600 0.004 0.000 0.964 100 E CA 0.235 56.637 56.400 0.003 0.000 0.868 100 E CB 0.325 30.027 29.700 0.003 0.000 0.828 100 E HN -0.106 nan 8.360 nan 0.000 0.481 101 V N 1.176 121.091 119.914 0.002 0.000 2.548 101 V HA -0.158 3.962 4.120 0.000 0.000 0.249 101 V C 1.954 178.050 176.094 0.003 0.000 1.055 101 V CA 1.817 64.118 62.300 0.003 0.000 1.065 101 V CB -0.425 31.398 31.823 -0.001 0.000 0.681 101 V HN 0.276 nan 8.190 nan 0.000 0.462 102 E N 0.206 120.406 120.200 -0.000 0.000 2.097 102 E HA -0.243 4.107 4.350 0.000 0.000 0.196 102 E C 1.884 178.489 176.600 0.008 0.000 1.000 102 E CA 1.728 58.127 56.400 -0.002 0.000 0.804 102 E CB -0.114 29.584 29.700 -0.003 0.000 0.740 102 E HN 0.662 nan 8.360 nan 0.000 0.454 103 D N 0.567 120.974 120.400 0.011 0.000 2.083 103 D HA -0.157 4.483 4.640 0.000 0.000 0.199 103 D C 2.091 178.405 176.300 0.025 0.000 0.980 103 D CA 0.589 54.600 54.000 0.018 0.000 0.851 103 D CB -0.746 40.063 40.800 0.014 0.000 0.997 103 D HN 0.027 nan 8.370 nan 0.000 0.449 104 L N 1.216 122.451 121.223 0.020 0.000 2.012 104 L HA -0.314 4.026 4.340 0.000 0.000 0.236 104 L C 2.273 179.165 176.870 0.037 0.000 1.099 104 L CA 2.649 57.504 54.840 0.025 0.000 0.821 104 L CB -1.362 40.708 42.059 0.018 0.000 0.918 104 L HN 0.049 nan 8.230 nan 0.000 0.445 105 T N 0.185 114.758 114.554 0.030 0.000 2.544 105 T HA -0.310 4.040 4.350 0.000 0.000 0.264 105 T C 1.836 176.577 174.700 0.068 0.000 1.096 105 T CA 2.366 64.489 62.100 0.038 0.000 1.181 105 T CB -1.066 67.808 68.868 0.009 0.000 0.864 105 T HN 0.647 nan 8.240 nan 0.000 0.415 106 A N 0.920 123.769 122.820 0.048 0.000 1.903 106 A HA -0.188 4.132 4.320 0.000 0.000 0.219 106 A C 2.598 180.269 177.584 0.146 0.000 1.191 106 A CA 2.632 54.718 52.037 0.080 0.000 0.638 106 A CB -1.297 17.729 19.000 0.044 0.000 0.823 106 A HN 0.479 nan 8.150 nan 0.000 0.451 107 S N -0.964 114.791 115.700 0.092 0.000 2.368 107 S HA -0.142 4.328 4.470 0.000 0.000 0.225 107 S C 1.929 176.575 174.600 0.078 0.000 1.030 107 S CA 1.489 59.734 58.200 0.075 0.000 0.999 107 S CB -0.508 62.718 63.200 0.044 0.000 0.844 107 S HN 0.568 nan 8.310 nan 0.000 0.459 108 L N 1.063 122.338 121.223 0.086 0.000 1.989 108 L HA -0.010 4.330 4.340 0.000 0.000 0.211 108 L C 1.928 178.859 176.870 0.102 0.000 1.071 108 L CA 2.221 57.107 54.840 0.077 0.000 0.749 108 L CB -1.416 40.691 42.059 0.079 0.000 0.890 108 L HN 0.470 nan 8.230 nan 0.000 0.431 109 F N 0.705 120.655 119.950 0.000 0.000 2.161 109 F HA -0.219 4.308 4.527 0.000 0.000 0.300 109 F C 2.154 177.954 175.800 0.000 0.000 1.089 109 F CA 1.988 59.989 58.000 0.000 0.000 1.282 109 F CB -0.439 38.561 39.000 0.000 0.000 1.010 109 F HN 0.266 nan 8.300 nan 0.000 0.485 110 D N 0.103 120.527 120.400 0.040 0.000 2.218 110 D HA -0.146 4.494 4.640 0.000 0.000 0.204 110 D C 1.924 178.140 176.300 -0.141 0.000 0.976 110 D CA 1.014 54.970 54.000 -0.074 0.000 0.853 110 D CB -0.235 40.590 40.800 0.040 0.000 0.939 110 D HN 0.427 nan 8.370 nan 0.000 0.481 111 E N 0.554 120.695 120.200 -0.097 0.000 2.299 111 E HA 0.030 4.380 4.350 0.000 0.000 0.193 111 E C 1.616 178.139 176.600 -0.127 0.000 0.998 111 E CA 0.080 56.429 56.400 -0.086 0.000 0.851 111 E CB 0.031 29.706 29.700 -0.041 0.000 0.795 111 E HN 0.141 nan 8.360 nan 0.000 0.492 112 A N 1.113 123.815 122.820 -0.197 0.000 2.276 112 A HA 0.011 4.331 4.320 0.000 0.000 0.212 112 A C 1.231 178.645 177.584 -0.283 0.000 1.230 112 A CA 0.335 52.246 52.037 -0.209 0.000 0.844 112 A CB -0.121 18.756 19.000 -0.204 0.000 0.860 112 A HN 0.047 nan 8.150 nan 0.000 0.486 113 N N -0.979 117.551 118.700 -0.284 0.000 2.430 113 N HA -0.013 4.727 4.740 0.000 0.000 0.235 113 N C 0.795 176.222 175.510 -0.138 0.000 1.108 113 N CA 0.052 52.957 53.050 -0.242 0.000 0.834 113 N CB -0.120 38.180 38.487 -0.311 0.000 1.430 113 N HN 0.290 nan 8.380 nan 0.000 0.463 114 N N 1.158 119.787 118.700 -0.118 0.000 2.457 114 N HA 0.001 4.741 4.740 0.000 0.000 0.180 114 N C 1.511 176.986 175.510 -0.060 0.000 1.050 114 N CA 0.299 53.305 53.050 -0.073 0.000 0.906 114 N CB 0.455 38.908 38.487 -0.057 0.000 0.968 114 N HN 0.137 nan 8.380 nan 0.000 0.445 115 L N 0.302 121.483 121.223 -0.069 0.000 2.130 115 L HA 0.060 4.400 4.340 0.000 0.000 0.200 115 L C 2.022 178.866 176.870 -0.044 0.000 1.075 115 L CA 0.893 55.703 54.840 -0.050 0.000 0.768 115 L CB -0.369 41.660 42.059 -0.050 0.000 0.933 115 L HN -0.190 nan 8.230 nan 0.000 0.451 116 V N 0.070 119.950 119.914 -0.058 0.000 2.626 116 V HA -0.228 3.892 4.120 0.000 0.000 0.252 116 V C 2.671 178.743 176.094 -0.037 0.000 1.067 116 V CA 1.286 63.559 62.300 -0.044 0.000 1.081 116 V CB -1.205 30.585 31.823 -0.056 0.000 0.686 116 V HN 0.541 nan 8.190 nan 0.000 0.468 117 A N 0.470 123.260 122.820 -0.049 0.000 1.841 117 A HA -0.276 4.044 4.320 0.000 0.000 0.216 117 A C 2.044 179.609 177.584 -0.032 0.000 1.199 117 A CA 2.181 54.191 52.037 -0.045 0.000 0.621 117 A CB -0.758 18.212 19.000 -0.050 0.000 0.835 117 A HN 0.532 nan 8.150 nan 0.000 0.445 118 D N -0.023 120.361 120.400 -0.026 0.000 2.178 118 D HA -0.030 4.610 4.640 0.000 0.000 0.201 118 D C 2.159 178.459 176.300 0.000 0.000 0.980 118 D CA 1.314 55.305 54.000 -0.015 0.000 0.842 118 D CB -0.419 40.373 40.800 -0.014 0.000 0.948 118 D HN 0.449 nan 8.370 nan 0.000 0.472 119 A N 1.287 124.107 122.820 0.001 0.000 1.940 119 A HA -0.150 4.170 4.320 0.000 0.000 0.219 119 A C 1.538 179.149 177.584 0.044 0.000 1.176 119 A CA 1.055 53.102 52.037 0.016 0.000 0.631 119 A CB 0.014 19.019 19.000 0.008 0.000 0.814 119 A HN 0.029 nan 8.150 nan 0.000 0.446 123 K N 1.002 121.462 120.400 0.100 0.000 1.971 123 K HA -0.168 4.152 4.320 0.000 0.000 0.221 123 K C 1.806 178.477 176.600 0.119 0.000 1.050 123 K CA 1.961 58.310 56.287 0.103 0.000 0.967 123 K CB -0.218 32.365 32.500 0.138 0.000 0.733 123 K HN -0.014 nan 8.250 nan 0.000 0.445 124 Y N 0.430 120.727 120.300 -0.006 0.000 2.151 124 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 124 Y C 2.361 178.259 175.900 -0.005 0.000 1.166 124 Y CA 1.503 59.600 58.100 -0.005 0.000 1.163 124 Y CB -0.791 37.666 38.460 -0.005 0.000 0.974 124 Y HN 0.307 nan 8.280 nan 0.000 0.511 125 A N -0.195 122.717 122.820 0.153 0.000 1.873 125 A HA -0.126 4.194 4.320 0.000 0.000 0.215 125 A C 2.030 179.642 177.584 0.046 0.000 1.186 125 A CA 1.716 53.801 52.037 0.080 0.000 0.616 125 A CB -0.667 18.366 19.000 0.057 0.000 0.823 125 A HN 0.347 nan 8.150 nan 0.000 0.442 126 I N -0.242 120.351 120.570 0.038 0.000 3.251 126 I HA -0.035 4.135 4.170 0.000 0.000 0.277 126 I C 2.066 178.183 176.117 0.001 0.000 1.268 126 I CA 1.048 62.358 61.300 0.017 0.000 1.449 126 I CB -1.077 36.932 38.000 0.014 0.000 1.083 126 I HN 0.555 nan 8.210 nan 0.000 0.464 127 E N 1.146 121.342 120.200 -0.007 0.000 2.230 127 E HA -0.018 4.332 4.350 0.000 0.000 0.192 127 E C 2.105 178.680 176.600 -0.040 0.000 0.987 127 E CA 0.467 56.837 56.400 -0.050 0.000 0.841 127 E CB 0.309 29.931 29.700 -0.130 0.000 0.783 127 E HN 0.420 nan 8.360 nan 0.000 0.481 128 I N 0.690 121.254 120.570 -0.010 0.000 3.603 128 I HA -0.058 4.112 4.170 0.000 0.000 0.297 128 I C 1.739 177.857 176.117 0.003 0.000 1.269 128 I CA 0.116 61.416 61.300 -0.000 0.000 1.361 128 I CB 0.266 38.282 38.000 0.027 0.000 1.063 128 I HN 0.148 nan 8.210 nan 0.000 0.448 129 L N 0.633 121.858 121.223 0.003 0.000 2.395 129 L HA -0.024 4.316 4.340 0.000 0.000 0.218 129 L C 1.832 178.700 176.870 -0.003 0.000 1.130 129 L CA 0.651 55.493 54.840 0.003 0.000 0.826 129 L CB -0.328 41.734 42.059 0.005 0.000 0.941 129 L HN 0.332 nan 8.230 nan 0.000 0.451 130 N N -0.062 118.633 118.700 -0.009 0.000 2.415 130 N HA -0.110 4.630 4.740 0.000 0.000 0.176 130 N C 1.637 177.139 175.510 -0.012 0.000 1.042 130 N CA 0.558 53.600 53.050 -0.012 0.000 0.902 130 N CB 0.276 38.752 38.487 -0.018 0.000 0.986 130 N HN 0.315 nan 8.380 nan 0.000 0.447 131 K N 1.448 121.840 120.400 -0.012 0.000 2.001 131 K HA 0.012 4.332 4.320 0.000 0.000 0.208 131 K C 2.076 178.672 176.600 -0.006 0.000 1.048 131 K CA 0.855 57.136 56.287 -0.011 0.000 0.932 131 K CB 0.200 32.694 32.500 -0.010 0.000 0.715 131 K HN -0.007 nan 8.250 nan 0.000 0.437 132 R N 0.437 120.935 120.500 -0.003 0.000 2.070 132 R HA -0.063 4.277 4.340 0.000 0.000 0.232 132 R C 2.436 178.735 176.300 -0.002 0.000 1.138 132 R CA 1.564 57.663 56.100 -0.001 0.000 0.936 132 R CB -0.414 29.887 30.300 0.001 0.000 0.839 132 R HN 0.228 nan 8.270 nan 0.000 0.429 133 L N -0.090 121.132 121.223 -0.003 0.000 2.127 133 L HA -0.180 4.160 4.340 0.000 0.000 0.211 133 L C 2.161 179.028 176.870 -0.004 0.000 1.089 133 L CA 1.325 56.163 54.840 -0.003 0.000 0.757 133 L CB -0.500 41.557 42.059 -0.003 0.000 0.899 133 L HN 0.272 nan 8.230 nan 0.000 0.434 134 T N -1.194 113.357 114.554 -0.006 0.000 3.055 134 T HA -0.092 4.258 4.350 0.000 0.000 0.265 134 T C 1.608 176.305 174.700 -0.006 0.000 1.111 134 T CA 0.839 62.935 62.100 -0.007 0.000 1.118 134 T CB 0.013 68.875 68.868 -0.010 0.000 0.909 134 T HN 0.398 nan 8.240 nan 0.000 0.501 135 E N 0.676 120.873 120.200 -0.005 0.000 2.340 135 E HA 0.065 4.415 4.350 0.000 0.000 0.194 135 E C 1.992 178.591 176.600 -0.003 0.000 0.996 135 E CA 0.270 56.668 56.400 -0.004 0.000 0.869 135 E CB 0.168 29.866 29.700 -0.003 0.000 0.835 135 E HN 0.500 nan 8.360 nan 0.000 0.493 136 Q N 0.030 119.828 119.800 -0.002 0.000 2.451 136 Q HA 0.096 4.436 4.340 0.000 0.000 0.206 136 Q C 1.294 177.293 176.000 -0.002 0.000 0.947 136 Q CA 0.443 56.245 55.803 -0.002 0.000 0.937 136 Q CB 0.487 29.224 28.738 -0.001 0.000 1.025 136 Q HN 0.250 nan 8.270 nan 0.000 0.511 137 L N -0.670 120.551 121.223 -0.003 0.000 2.857 137 L HA 0.267 4.607 4.340 0.000 0.000 0.249 137 L C 1.462 178.330 176.870 -0.003 0.000 1.172 137 L CA 0.094 54.932 54.840 -0.003 0.000 0.980 137 L CB 0.365 42.422 42.059 -0.004 0.000 1.299 137 L HN 0.059 nan 8.230 nan 0.000 0.535 138 R N -0.487 120.011 120.500 -0.003 0.000 2.383 138 R HA 0.120 4.460 4.340 0.000 0.000 0.205 138 R C 1.158 177.457 176.300 -0.002 0.000 0.875 138 R CA 0.111 56.209 56.100 -0.003 0.000 1.039 138 R CB 0.613 30.910 30.300 -0.004 0.000 1.267 138 R HN 0.243 nan 8.270 nan 0.000 0.635 139 E N 0.884 121.083 120.200 -0.002 0.000 2.489 139 E HA -0.041 4.309 4.350 0.000 0.000 0.193 139 E C 1.127 177.726 176.600 -0.001 0.000 1.057 139 E CA 0.399 56.798 56.400 -0.002 0.000 0.866 139 E CB 0.437 30.136 29.700 -0.001 0.000 0.916 139 E HN 0.067 nan 8.360 nan 0.000 0.500 140 K N 1.205 121.603 120.400 -0.002 0.000 2.373 140 K HA 0.057 4.377 4.320 0.000 0.000 0.202 140 K C -0.728 175.871 176.600 -0.002 0.000 1.025 140 K CA 0.145 56.431 56.287 -0.002 0.000 1.115 140 K CB 0.474 32.973 32.500 -0.002 0.000 0.858 140 K HN -0.070 nan 8.250 nan 0.000 0.525 144 L N -0.668 120.554 121.223 -0.001 0.000 2.717 144 L HA 0.268 4.608 4.340 0.000 0.000 0.239 144 L C 1.740 178.609 176.870 -0.001 0.000 1.086 144 L CA 0.897 55.736 54.840 -0.001 0.000 0.897 144 L CB 0.141 42.200 42.059 -0.001 0.000 1.214 144 L HN 0.005 nan 8.230 nan 0.000 0.508 145 D N -0.753 119.646 120.400 -0.001 0.000 2.183 145 D HA -0.028 4.612 4.640 0.000 0.000 0.205 145 D C 1.438 177.737 176.300 -0.001 0.000 0.962 145 D CA 1.307 55.306 54.000 -0.001 0.000 0.849 145 D CB 0.307 41.106 40.800 -0.001 0.000 0.978 145 D HN 0.193 nan 8.370 nan 0.000 0.488 146 T N 1.010 115.564 114.554 -0.001 0.000 3.100 146 T HA 0.082 4.432 4.350 0.000 0.000 0.253 146 T C 0.875 175.574 174.700 -0.001 0.000 1.118 146 T CA -0.189 61.910 62.100 -0.001 0.000 1.058 146 T CB 0.305 69.173 68.868 -0.001 0.000 0.953 146 T HN -0.037 nan 8.240 nan 0.000 0.515 147 L N 0.000 121.222 121.223 -0.001 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 147 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502