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_S 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 -0.001 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 -0.001 0.000 0.961 32 E N 0.861 121.060 120.200 -0.001 0.000 2.204 32 E HA -0.255 4.095 4.350 0.000 0.000 0.195 32 E C 1.467 178.066 176.600 -0.001 0.000 0.990 32 E CA 1.442 57.841 56.400 -0.001 0.000 0.821 32 E CB 0.361 30.061 29.700 -0.000 0.000 0.750 32 E HN 0.649 nan 8.360 nan 0.000 0.477 33 E N 1.170 121.369 120.200 -0.001 0.000 2.000 33 E HA -0.239 4.111 4.350 0.000 0.000 0.199 33 E C 2.056 178.655 176.600 -0.001 0.000 1.011 33 E CA 2.120 58.519 56.400 -0.001 0.000 0.836 33 E CB -0.586 29.113 29.700 -0.001 0.000 0.778 33 E HN 0.220 nan 8.360 nan 0.000 0.462 34 Q N -0.519 119.280 119.800 -0.001 0.000 2.248 34 Q HA -0.133 4.207 4.340 0.000 0.000 0.208 34 Q C 1.898 177.897 176.000 -0.001 0.000 0.984 34 Q CA 1.399 57.201 55.803 -0.002 0.000 0.875 34 Q CB -0.111 28.626 28.738 -0.002 0.000 0.910 34 Q HN 0.406 nan 8.270 nan 0.000 0.433 35 L N -0.134 121.089 121.223 -0.001 0.000 2.592 35 L HA 0.095 4.435 4.340 0.000 0.000 0.227 35 L C 1.220 178.089 176.870 -0.001 0.000 1.127 35 L CA 0.168 55.008 54.840 -0.001 0.000 0.884 35 L CB 0.123 42.182 42.059 -0.001 0.000 1.065 35 L HN 0.205 nan 8.230 nan 0.000 0.457 36 N N -0.776 117.924 118.700 -0.001 0.000 2.129 36 N HA -0.049 4.691 4.740 0.000 0.000 0.222 36 N C 1.428 176.938 175.510 -0.001 0.000 1.303 36 N CA 0.120 53.169 53.050 -0.000 0.000 0.897 36 N CB 0.423 38.910 38.487 -0.000 0.000 1.093 36 N HN -0.136 nan 8.380 nan 0.000 0.501 37 K N 0.075 120.474 120.400 -0.001 0.000 2.021 37 K HA 0.193 4.513 4.320 0.000 0.000 0.205 37 K C 1.849 178.448 176.600 -0.002 0.000 1.047 37 K CA 1.656 57.942 56.287 -0.002 0.000 0.943 37 K CB -0.837 31.662 32.500 -0.002 0.000 0.725 37 K HN 0.023 nan 8.250 nan 0.000 0.439 38 S N -0.224 115.475 115.700 -0.002 0.000 2.406 38 S HA -0.050 4.420 4.470 0.000 0.000 0.228 38 S C 1.770 176.369 174.600 -0.001 0.000 1.020 38 S CA 0.894 59.092 58.200 -0.002 0.000 0.965 38 S CB -0.380 62.819 63.200 -0.002 0.000 0.798 38 S HN 0.356 nan 8.310 nan 0.000 0.488 39 L N 1.240 122.462 121.223 -0.001 0.000 2.265 39 L HA 0.057 4.397 4.340 0.000 0.000 0.215 39 L C 1.978 178.848 176.870 0.000 0.000 1.117 39 L CA 1.722 56.562 54.840 0.000 0.000 0.782 39 L CB -0.305 41.754 42.059 0.000 0.000 0.914 39 L HN 0.218 nan 8.230 nan 0.000 0.441 40 K N -1.782 118.618 120.400 -0.000 0.000 2.244 40 K HA 0.013 4.333 4.320 0.000 0.000 0.200 40 K C 2.005 178.605 176.600 -0.000 0.000 1.052 40 K CA 1.074 57.361 56.287 0.000 0.000 0.980 40 K CB -0.074 32.426 32.500 -0.000 0.000 0.838 40 K HN 0.484 nan 8.250 nan 0.000 0.481 41 T N 0.657 115.210 114.554 -0.002 0.000 2.652 41 T HA -0.161 4.189 4.350 0.000 0.000 0.267 41 T C 2.002 176.701 174.700 -0.002 0.000 1.039 41 T CA 1.309 63.407 62.100 -0.003 0.000 1.153 41 T CB -0.555 68.311 68.868 -0.004 0.000 0.863 41 T HN 0.075 nan 8.240 nan 0.000 0.428 42 I N 2.102 122.671 120.570 -0.002 0.000 2.252 42 I HA 0.030 4.200 4.170 0.000 0.000 0.245 42 I C 3.179 179.297 176.117 0.002 0.000 1.102 42 I CA 1.077 62.376 61.300 -0.000 0.000 1.385 42 I CB -0.669 37.331 38.000 -0.000 0.000 1.064 42 I HN 0.343 nan 8.210 nan 0.000 0.414 43 A N -0.121 122.701 122.820 0.002 0.000 2.216 43 A HA -0.092 4.228 4.320 0.000 0.000 0.214 43 A C 2.339 179.926 177.584 0.004 0.000 1.160 43 A CA 1.679 53.718 52.037 0.004 0.000 0.725 43 A CB -0.396 18.605 19.000 0.003 0.000 0.784 43 A HN 0.403 nan 8.150 nan 0.000 0.472 44 S N -1.537 114.164 115.700 0.003 0.000 2.502 44 S HA -0.019 4.451 4.470 0.000 0.000 0.228 44 S C 1.941 176.542 174.600 0.003 0.000 1.061 44 S CA 0.571 58.773 58.200 0.003 0.000 0.935 44 S CB -0.045 63.155 63.200 0.000 0.000 0.809 44 S HN 0.759 nan 8.310 nan 0.000 0.510 45 Q N 1.865 121.666 119.800 0.001 0.000 2.016 45 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 45 Q C 2.017 178.021 176.000 0.006 0.000 0.978 45 Q CA 1.680 57.483 55.803 -0.001 0.000 0.833 45 Q CB -0.141 28.594 28.738 -0.004 0.000 0.895 45 Q HN 0.235 nan 8.270 nan 0.000 0.427 46 K N 0.707 121.112 120.400 0.009 0.000 2.002 46 K HA -0.091 4.229 4.320 0.000 0.000 0.209 46 K C 1.826 178.438 176.600 0.020 0.000 1.048 46 K CA 1.884 58.180 56.287 0.015 0.000 0.930 46 K CB -0.880 31.627 32.500 0.012 0.000 0.714 46 K HN 0.284 nan 8.250 nan 0.000 0.438 47 A N 0.205 123.034 122.820 0.016 0.000 2.084 47 A HA -0.063 4.257 4.320 0.000 0.000 0.221 47 A C 2.218 179.817 177.584 0.025 0.000 1.161 47 A CA 2.102 54.150 52.037 0.018 0.000 0.653 47 A CB -0.869 18.139 19.000 0.013 0.000 0.802 47 A HN 0.522 nan 8.150 nan 0.000 0.457 48 A N -0.117 122.718 122.820 0.024 0.000 1.859 48 A HA 0.181 4.501 4.320 0.000 0.000 0.212 48 A C 1.936 179.554 177.584 0.056 0.000 1.238 48 A CA 1.032 53.088 52.037 0.031 0.000 0.613 48 A CB -0.480 18.527 19.000 0.012 0.000 0.904 48 A HN 0.390 nan 8.150 nan 0.000 0.457 49 I N 0.285 120.884 120.570 0.047 0.000 2.756 49 I HA -0.185 3.985 4.170 0.000 0.000 0.262 49 I C 2.291 178.466 176.117 0.097 0.000 1.225 49 I CA 1.442 62.789 61.300 0.080 0.000 1.472 49 I CB -0.237 37.788 38.000 0.042 0.000 1.094 49 I HN 0.566 nan 8.210 nan 0.000 0.454 50 E N 1.226 121.463 120.200 0.062 0.000 2.418 50 E HA -0.150 4.200 4.350 0.000 0.000 0.197 50 E C 1.200 177.830 176.600 0.050 0.000 1.026 50 E CA 0.732 57.161 56.400 0.049 0.000 0.862 50 E CB 0.219 29.938 29.700 0.032 0.000 0.799 50 E HN 0.500 nan 8.360 nan 0.000 0.518 51 N N -0.654 118.086 118.700 0.068 0.000 2.181 51 N HA -0.042 4.698 4.740 0.000 0.000 0.207 51 N C 0.859 176.416 175.510 0.079 0.000 1.182 51 N CA -0.041 53.043 53.050 0.056 0.000 0.893 51 N CB 0.139 38.654 38.487 0.046 0.000 1.032 51 N HN 0.207 nan 8.380 nan 0.000 0.513 52 Y N 2.781 123.081 120.300 -0.000 0.000 2.109 52 Y HA 0.037 4.587 4.550 0.000 0.000 0.285 52 Y C 1.681 177.581 175.900 0.000 0.000 1.131 52 Y CA 1.599 59.696 58.100 -0.005 0.000 1.121 52 Y CB -0.421 38.034 38.460 -0.009 0.000 0.987 52 Y HN -0.053 nan 8.280 nan 0.000 0.495 53 N N 0.424 119.041 118.700 -0.138 0.000 2.550 53 N HA -0.134 4.606 4.740 0.000 0.000 0.186 53 N C 1.493 176.928 175.510 -0.126 0.000 1.110 53 N CA 0.941 53.866 53.050 -0.208 0.000 0.912 53 N CB -0.139 38.324 38.487 -0.040 0.000 0.968 53 N HN 0.488 nan 8.380 nan 0.000 0.448 54 Q N 0.686 120.441 119.800 -0.073 0.000 2.311 54 Q HA 0.070 4.410 4.340 0.000 0.000 0.203 54 Q C 1.786 177.756 176.000 -0.050 0.000 0.954 54 Q CA 0.595 56.375 55.803 -0.038 0.000 0.885 54 Q CB -0.062 28.672 28.738 -0.008 0.000 0.963 54 Q HN 0.220 nan 8.270 nan 0.000 0.471 55 L N -0.075 121.088 121.223 -0.099 0.000 2.095 55 L HA 0.043 4.383 4.340 0.000 0.000 0.204 55 L C 1.773 178.596 176.870 -0.079 0.000 1.080 55 L CA 1.659 56.447 54.840 -0.087 0.000 0.759 55 L CB -0.175 41.812 42.059 -0.120 0.000 0.914 55 L HN 0.022 nan 8.230 nan 0.000 0.439 56 K N -0.678 119.605 120.400 -0.194 0.000 2.148 56 K HA -0.158 4.162 4.320 0.000 0.000 0.204 56 K C 1.929 178.537 176.600 0.013 0.000 1.050 56 K CA 1.278 57.511 56.287 -0.091 0.000 0.942 56 K CB -0.003 32.361 32.500 -0.227 0.000 0.724 56 K HN 0.352 nan 8.250 nan 0.000 0.446 57 E N 0.312 120.494 120.200 -0.031 0.000 2.427 57 E HA -0.122 4.228 4.350 0.000 0.000 0.196 57 E C 0.733 177.332 176.600 -0.001 0.000 1.028 57 E CA 0.622 57.014 56.400 -0.013 0.000 0.864 57 E CB 0.349 30.037 29.700 -0.021 0.000 0.813 57 E HN 0.238 nan 8.360 nan 0.000 0.514 58 D N -0.935 119.474 120.400 0.015 0.000 2.379 58 D HA -0.083 4.557 4.640 0.000 0.000 0.218 58 D C 1.391 177.718 176.300 0.046 0.000 1.006 58 D CA 0.206 54.218 54.000 0.020 0.000 0.893 58 D CB -0.085 40.727 40.800 0.020 0.000 1.019 58 D HN 0.186 nan 8.370 nan 0.000 0.503 59 Y N 2.380 122.646 120.300 -0.056 0.000 2.181 59 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 59 Y C 1.909 177.786 175.900 -0.038 0.000 1.146 59 Y CA 1.610 59.681 58.100 -0.048 0.000 1.164 59 Y CB -0.299 38.122 38.460 -0.065 0.000 0.982 59 Y HN -0.136 nan 8.280 nan 0.000 0.515 60 N N -0.792 117.827 118.700 -0.134 0.000 2.216 60 N HA -0.133 4.607 4.740 0.000 0.000 0.183 60 N C 1.548 176.963 175.510 -0.159 0.000 1.017 60 N CA 1.818 54.744 53.050 -0.207 0.000 0.861 60 N CB -0.385 38.056 38.487 -0.077 0.000 0.986 60 N HN 0.332 nan 8.380 nan 0.000 0.428 61 T N 0.632 115.130 114.554 -0.092 0.000 2.946 61 T HA -0.056 4.294 4.350 0.000 0.000 0.271 61 T C 1.670 176.320 174.700 -0.083 0.000 1.104 61 T CA 0.686 62.745 62.100 -0.068 0.000 1.114 61 T CB -0.077 68.770 68.868 -0.036 0.000 0.867 61 T HN 0.213 nan 8.240 nan 0.000 0.513 62 L N 0.186 121.334 121.223 -0.126 0.000 2.102 62 L HA 0.073 4.413 4.340 0.000 0.000 0.202 62 L C 2.536 179.320 176.870 -0.143 0.000 1.076 62 L CA 1.054 55.821 54.840 -0.122 0.000 0.761 62 L CB -0.402 41.580 42.059 -0.128 0.000 0.921 62 L HN 0.118 nan 8.230 nan 0.000 0.444 63 K N -0.081 120.186 120.400 -0.222 0.000 2.281 63 K HA -0.163 4.157 4.320 0.000 0.000 0.203 63 K C 2.205 178.738 176.600 -0.112 0.000 1.046 63 K CA 0.990 57.167 56.287 -0.183 0.000 0.938 63 K CB -0.048 32.309 32.500 -0.238 0.000 0.737 63 K HN 0.260 nan 8.250 nan 0.000 0.458 64 R N 0.880 121.321 120.500 -0.099 0.000 2.055 64 R HA -0.069 4.271 4.340 0.000 0.000 0.226 64 R C 1.788 178.056 176.300 -0.052 0.000 1.135 64 R CA 1.194 57.255 56.100 -0.066 0.000 0.959 64 R CB 0.024 30.290 30.300 -0.057 0.000 0.854 64 R HN 0.167 nan 8.270 nan 0.000 0.431 65 E N 0.557 120.726 120.200 -0.052 0.000 2.409 65 E HA -0.153 4.197 4.350 0.000 0.000 0.198 65 E C 1.532 178.109 176.600 -0.038 0.000 1.024 65 E CA 0.412 56.789 56.400 -0.039 0.000 0.861 65 E CB 0.134 29.813 29.700 -0.034 0.000 0.788 65 E HN 0.098 nan 8.360 nan 0.000 0.521 66 L N -0.303 120.890 121.223 -0.049 0.000 2.145 66 L HA 0.035 4.375 4.340 0.000 0.000 0.201 66 L C 2.126 178.975 176.870 -0.036 0.000 1.075 66 L CA 1.507 56.321 54.840 -0.043 0.000 0.773 66 L CB -0.476 41.549 42.059 -0.056 0.000 0.936 66 L HN -0.038 nan 8.230 nan 0.000 0.451 67 S N -1.313 114.361 115.700 -0.042 0.000 2.453 67 S HA -0.147 4.323 4.470 0.000 0.000 0.231 67 S C 1.392 175.975 174.600 -0.027 0.000 1.005 67 S CA 1.267 59.447 58.200 -0.034 0.000 0.949 67 S CB -0.397 62.780 63.200 -0.038 0.000 0.774 67 S HN 0.589 nan 8.310 nan 0.000 0.510 68 D N -0.153 120.230 120.400 -0.028 0.000 2.342 68 D HA 0.280 4.920 4.640 0.000 0.000 0.221 68 D C 1.600 177.888 176.300 -0.019 0.000 1.101 68 D CA 0.151 54.138 54.000 -0.022 0.000 0.837 68 D CB 0.245 41.031 40.800 -0.023 0.000 0.938 68 D HN 0.330 nan 8.370 nan 0.000 0.508 69 R N -1.156 119.333 120.500 -0.019 0.000 2.637 69 R HA 0.106 4.446 4.340 0.000 0.000 0.262 69 R C 0.717 177.009 176.300 -0.014 0.000 0.959 69 R CA -0.177 55.914 56.100 -0.016 0.000 1.061 69 R CB 0.591 30.881 30.300 -0.016 0.000 1.610 69 R HN -0.016 nan 8.270 nan 0.000 0.548 70 D N 1.815 122.205 120.400 -0.016 0.000 2.218 70 D HA -0.161 4.479 4.640 0.000 0.000 0.204 70 D C 1.363 177.656 176.300 -0.011 0.000 0.976 70 D CA 1.567 55.559 54.000 -0.014 0.000 0.853 70 D CB 0.140 40.930 40.800 -0.015 0.000 0.939 70 D HN 0.379 nan 8.370 nan 0.000 0.481 71 D N 0.681 121.074 120.400 -0.012 0.000 2.149 71 D HA -0.136 4.504 4.640 0.000 0.000 0.206 71 D C 1.524 177.819 176.300 -0.009 0.000 0.967 71 D CA 0.601 54.595 54.000 -0.010 0.000 0.848 71 D CB -0.345 40.449 40.800 -0.011 0.000 0.998 71 D HN -0.050 nan 8.370 nan 0.000 0.474 72 E N 0.782 120.976 120.200 -0.009 0.000 2.219 72 E HA -0.115 4.235 4.350 0.000 0.000 0.198 72 E C 2.461 179.057 176.600 -0.007 0.000 0.998 72 E CA 0.406 56.801 56.400 -0.008 0.000 0.818 72 E CB -0.290 29.405 29.700 -0.009 0.000 0.741 72 E HN 0.292 nan 8.360 nan 0.000 0.477 73 V N 1.220 121.130 119.914 -0.007 0.000 2.261 73 V HA -0.244 3.876 4.120 0.000 0.000 0.246 73 V C 2.040 178.131 176.094 -0.005 0.000 1.047 73 V CA 1.997 64.294 62.300 -0.006 0.000 1.015 73 V CB -0.309 31.510 31.823 -0.006 0.000 0.642 73 V HN 0.232 nan 8.190 nan 0.000 0.446 74 K N -0.870 119.526 120.400 -0.006 0.000 2.426 74 K HA 0.071 4.391 4.320 0.000 0.000 0.193 74 K C 2.225 178.823 176.600 -0.005 0.000 1.028 74 K CA -0.067 56.217 56.287 -0.005 0.000 1.047 74 K CB 0.040 32.537 32.500 -0.005 0.000 0.821 74 K HN 0.147 nan 8.250 nan 0.000 0.513 75 R N 1.007 121.504 120.500 -0.005 0.000 2.073 75 R HA 0.057 4.397 4.340 0.000 0.000 0.229 75 R C 1.879 178.176 176.300 -0.005 0.000 1.120 75 R CA 1.110 57.207 56.100 -0.005 0.000 0.967 75 R CB -0.189 30.107 30.300 -0.006 0.000 0.862 75 R HN 0.224 nan 8.270 nan 0.000 0.436 76 L N -0.510 120.711 121.223 -0.005 0.000 2.446 76 L HA 0.108 4.448 4.340 0.000 0.000 0.219 76 L C 2.370 179.237 176.870 -0.004 0.000 1.116 76 L CA 0.299 55.137 54.840 -0.004 0.000 0.844 76 L CB -0.210 41.846 42.059 -0.004 0.000 0.970 76 L HN 0.035 nan 8.230 nan 0.000 0.457 77 R N 0.744 121.242 120.500 -0.004 0.000 2.066 77 R HA -0.129 4.211 4.340 0.000 0.000 0.232 77 R C 1.972 178.270 176.300 -0.003 0.000 1.131 77 R CA 1.341 57.439 56.100 -0.003 0.000 0.955 77 R CB -0.134 30.164 30.300 -0.003 0.000 0.851 77 R HN 0.392 nan 8.270 nan 0.000 0.432 78 E N 0.251 120.449 120.200 -0.003 0.000 2.268 78 E HA -0.148 4.202 4.350 0.000 0.000 0.195 78 E C 1.109 177.707 176.600 -0.003 0.000 0.995 78 E CA 0.736 57.134 56.400 -0.003 0.000 0.836 78 E CB 0.079 29.777 29.700 -0.003 0.000 0.763 78 E HN 0.322 nan 8.360 nan 0.000 0.491 79 D N 0.286 120.684 120.400 -0.003 0.000 2.249 79 D HA -0.006 4.634 4.640 0.000 0.000 0.205 79 D C 1.841 178.139 176.300 -0.003 0.000 0.962 79 D CA 0.577 54.575 54.000 -0.003 0.000 0.860 79 D CB 0.246 41.044 40.800 -0.003 0.000 0.955 79 D HN 0.223 nan 8.370 nan 0.000 0.505 80 I N 0.867 121.435 120.570 -0.003 0.000 2.716 80 I HA -0.085 4.085 4.170 0.000 0.000 0.259 80 I C 2.348 178.463 176.117 -0.002 0.000 1.172 80 I CA 0.314 61.612 61.300 -0.002 0.000 1.478 80 I CB 0.057 38.055 38.000 -0.002 0.000 1.104 80 I HN -0.119 nan 8.210 nan 0.000 0.439 81 A N 0.578 123.397 122.820 -0.002 0.000 1.935 81 A HA -0.125 4.195 4.320 0.000 0.000 0.214 81 A C 2.280 179.863 177.584 -0.002 0.000 1.178 81 A CA 0.915 52.951 52.037 -0.002 0.000 0.640 81 A CB -0.252 18.747 19.000 -0.002 0.000 0.825 81 A HN 0.222 nan 8.150 nan 0.000 0.447 82 K N -0.379 120.020 120.400 -0.002 0.000 2.439 82 K HA -0.058 4.262 4.320 0.000 0.000 0.197 82 K C 1.221 177.820 176.600 -0.002 0.000 1.041 82 K CA 0.805 57.090 56.287 -0.002 0.000 0.970 82 K CB 0.101 32.599 32.500 -0.002 0.000 0.773 82 K HN 0.315 nan 8.250 nan 0.000 0.479 83 E N 0.322 120.520 120.200 -0.002 0.000 2.250 83 E HA -0.032 4.318 4.350 0.000 0.000 0.192 83 E C 1.258 177.857 176.600 -0.002 0.000 0.986 83 E CA 0.428 56.827 56.400 -0.002 0.000 0.849 83 E CB 0.056 29.755 29.700 -0.002 0.000 0.797 83 E HN 0.322 nan 8.360 nan 0.000 0.482 84 N N 1.209 119.908 118.700 -0.002 0.000 2.331 84 N HA -0.139 4.601 4.740 0.000 0.000 0.180 84 N C 1.622 177.130 175.510 -0.002 0.000 1.019 84 N CA 0.564 53.613 53.050 -0.002 0.000 0.881 84 N CB 0.071 38.557 38.487 -0.002 0.000 0.972 84 N HN 0.358 nan 8.380 nan 0.000 0.435 85 E N 0.526 120.725 120.200 -0.002 0.000 2.358 85 E HA 0.030 4.380 4.350 0.000 0.000 0.195 85 E C 0.999 177.598 176.600 -0.002 0.000 1.010 85 E CA 0.220 56.619 56.400 -0.002 0.000 0.856 85 E CB 0.218 29.917 29.700 -0.002 0.000 0.795 85 E HN 0.269 nan 8.360 nan 0.000 0.504 86 L N 0.283 121.505 121.223 -0.002 0.000 2.769 86 L HA 0.244 4.584 4.340 0.000 0.000 0.240 86 L C 1.637 178.506 176.870 -0.002 0.000 1.163 86 L CA -0.278 54.561 54.840 -0.002 0.000 0.962 86 L CB 0.253 42.311 42.059 -0.002 0.000 1.258 86 L HN -0.056 nan 8.230 nan 0.000 0.513 87 R N -0.985 119.514 120.500 -0.002 0.000 2.191 87 R HA 0.153 4.493 4.340 0.000 0.000 0.196 87 R C 1.912 178.211 176.300 -0.002 0.000 0.991 87 R CA 0.650 56.749 56.100 -0.002 0.000 1.075 87 R CB -0.547 29.752 30.300 -0.002 0.000 1.040 87 R HN 0.064 nan 8.270 nan 0.000 0.526 88 T N 2.690 117.243 114.554 -0.002 0.000 2.897 88 T HA -0.137 4.213 4.350 0.000 0.000 0.271 88 T C 1.656 176.354 174.700 -0.002 0.000 1.084 88 T CA 1.693 63.791 62.100 -0.002 0.000 1.123 88 T CB -0.025 68.842 68.868 -0.002 0.000 0.865 88 T HN 0.424 nan 8.240 nan 0.000 0.496 89 K N 1.327 121.726 120.400 -0.002 0.000 2.228 89 K HA 0.260 4.580 4.320 0.000 0.000 0.202 89 K C 1.968 178.567 176.600 -0.001 0.000 1.051 89 K CA 1.010 57.296 56.287 -0.001 0.000 0.960 89 K CB 0.015 32.514 32.500 -0.001 0.000 0.743 89 K HN 0.229 nan 8.250 nan 0.000 0.458 90 A N 0.785 123.604 122.820 -0.002 0.000 2.423 90 A HA 0.159 4.479 4.320 0.000 0.000 0.246 90 A C 0.901 178.484 177.584 -0.002 0.000 1.278 90 A CA -0.315 51.721 52.037 -0.001 0.000 0.903 90 A CB 0.009 19.008 19.000 -0.001 0.000 0.997 90 A HN 0.384 nan 8.150 nan 0.000 0.510 91 E N 0.005 120.203 120.200 -0.002 0.000 2.406 91 E HA -0.039 4.311 4.350 0.000 0.000 0.200 91 E C 1.685 178.284 176.600 -0.003 0.000 1.034 91 E CA 0.439 56.837 56.400 -0.002 0.000 1.057 91 E CB -0.265 29.433 29.700 -0.003 0.000 1.751 91 E HN 0.665 nan 8.360 nan 0.000 0.525 92 E N 1.843 122.041 120.200 -0.003 0.000 2.108 92 E HA -0.344 4.006 4.350 0.000 0.000 0.203 92 E C 1.987 178.586 176.600 -0.003 0.000 1.022 92 E CA 1.949 58.348 56.400 -0.003 0.000 0.823 92 E CB -0.252 29.446 29.700 -0.003 0.000 0.744 92 E HN 0.252 nan 8.360 nan 0.000 0.456 93 E N 0.933 121.132 120.200 -0.002 0.000 2.107 93 E HA -0.106 4.244 4.350 0.000 0.000 0.191 93 E C 2.159 178.758 176.600 -0.002 0.000 0.982 93 E CA 0.885 57.284 56.400 -0.002 0.000 0.809 93 E CB -0.168 29.531 29.700 -0.001 0.000 0.756 93 E HN 0.372 nan 8.360 nan 0.000 0.459 94 A N 1.325 124.144 122.820 -0.002 0.000 1.908 94 A HA -0.248 4.072 4.320 0.000 0.000 0.218 94 A C 2.098 179.681 177.584 -0.003 0.000 1.181 94 A CA 1.945 53.980 52.037 -0.002 0.000 0.627 94 A CB -0.631 18.368 19.000 -0.002 0.000 0.818 94 A HN 0.379 nan 8.150 nan 0.000 0.445 95 D N -0.675 119.723 120.400 -0.003 0.000 2.149 95 D HA -0.075 4.565 4.640 0.000 0.000 0.201 95 D C 1.843 178.140 176.300 -0.005 0.000 0.972 95 D CA 0.984 54.981 54.000 -0.005 0.000 0.835 95 D CB -0.120 40.676 40.800 -0.005 0.000 0.966 95 D HN 0.439 nan 8.370 nan 0.000 0.476 96 K N 0.109 120.507 120.400 -0.004 0.000 2.209 96 K HA -0.067 4.253 4.320 0.000 0.000 0.204 96 K C 2.247 178.845 176.600 -0.003 0.000 1.048 96 K CA 0.448 56.732 56.287 -0.004 0.000 0.940 96 K CB 0.098 32.596 32.500 -0.003 0.000 0.729 96 K HN 0.236 nan 8.250 nan 0.000 0.451 97 L N 0.697 121.918 121.223 -0.002 0.000 2.156 97 L HA -0.149 4.191 4.340 0.000 0.000 0.208 97 L C 2.325 179.193 176.870 -0.002 0.000 1.095 97 L CA 0.883 55.722 54.840 -0.001 0.000 0.770 97 L CB -0.627 41.432 42.059 -0.001 0.000 0.914 97 L HN 0.367 nan 8.230 nan 0.000 0.439 98 N N 0.915 119.613 118.700 -0.003 0.000 2.006 98 N HA -0.250 4.490 4.740 0.000 0.000 0.196 98 N C 1.693 177.198 175.510 -0.007 0.000 1.057 98 N CA 1.485 54.532 53.050 -0.005 0.000 0.853 98 N CB 0.013 38.496 38.487 -0.007 0.000 1.051 98 N HN 0.204 nan 8.380 nan 0.000 0.423 99 K N -0.149 120.245 120.400 -0.009 0.000 2.442 99 K HA -0.144 4.176 4.320 0.000 0.000 0.198 99 K C 1.385 177.980 176.600 -0.008 0.000 1.044 99 K CA 0.772 57.052 56.287 -0.011 0.000 0.948 99 K CB 0.055 32.548 32.500 -0.012 0.000 0.762 99 K HN 0.322 nan 8.250 nan 0.000 0.472 100 E N 0.321 120.519 120.200 -0.004 0.000 2.276 100 E HA -0.029 4.321 4.350 0.000 0.000 0.193 100 E C 1.565 178.166 176.600 0.002 0.000 0.983 100 E CA 0.353 56.752 56.400 -0.001 0.000 0.861 100 E CB 0.292 29.993 29.700 0.000 0.000 0.817 100 E HN -0.067 nan 8.360 nan 0.000 0.485 101 V N 1.895 121.810 119.914 0.001 0.000 2.256 101 V HA -0.198 3.922 4.120 0.000 0.000 0.240 101 V C 2.169 178.266 176.094 0.006 0.000 1.036 101 V CA 2.088 64.391 62.300 0.005 0.000 1.008 101 V CB -0.735 31.090 31.823 0.004 0.000 0.648 101 V HN 0.496 nan 8.190 nan 0.000 0.453 102 E N 0.338 120.537 120.200 -0.002 0.000 2.331 102 E HA -0.291 4.059 4.350 0.000 0.000 0.199 102 E C 1.717 178.312 176.600 -0.009 0.000 1.008 102 E CA 1.657 58.052 56.400 -0.009 0.000 0.843 102 E CB -0.338 29.347 29.700 -0.025 0.000 0.761 102 E HN 0.700 nan 8.360 nan 0.000 0.507 103 D N 1.529 121.927 120.400 -0.004 0.000 2.144 103 D HA -0.068 4.572 4.640 0.000 0.000 0.207 103 D C 2.150 178.460 176.300 0.018 0.000 0.970 103 D CA 0.593 54.593 54.000 0.001 0.000 0.853 103 D CB -0.030 40.769 40.800 -0.001 0.000 1.007 103 D HN 0.262 nan 8.370 nan 0.000 0.469 104 L N 0.686 121.920 121.223 0.018 0.000 2.349 104 L HA -0.141 4.199 4.340 0.000 0.000 0.220 104 L C 2.327 179.221 176.870 0.040 0.000 1.130 104 L CA 1.054 55.909 54.840 0.025 0.000 0.791 104 L CB -0.360 41.709 42.059 0.018 0.000 0.918 104 L HN 0.116 nan 8.230 nan 0.000 0.444 105 T N -0.869 113.711 114.554 0.044 0.000 2.939 105 T HA 0.070 4.420 4.350 0.000 0.000 0.254 105 T C 2.070 176.842 174.700 0.119 0.000 1.041 105 T CA 0.785 62.929 62.100 0.074 0.000 1.142 105 T CB -0.024 68.878 68.868 0.056 0.000 0.874 105 T HN 0.376 nan 8.240 nan 0.000 0.452 106 A N 2.109 124.967 122.820 0.063 0.000 1.841 106 A HA -0.121 4.199 4.320 0.000 0.000 0.216 106 A C 2.592 180.256 177.584 0.132 0.000 1.199 106 A CA 2.148 54.218 52.037 0.055 0.000 0.621 106 A CB -1.256 17.732 19.000 -0.021 0.000 0.835 106 A HN 0.405 nan 8.150 nan 0.000 0.445 107 S N -0.416 115.331 115.700 0.077 0.000 2.372 107 S HA -0.226 4.244 4.470 0.000 0.000 0.227 107 S C 1.883 176.537 174.600 0.089 0.000 1.044 107 S CA 1.720 59.962 58.200 0.071 0.000 1.050 107 S CB -0.612 62.613 63.200 0.041 0.000 0.901 107 S HN 0.466 nan 8.310 nan 0.000 0.447 108 L N 0.996 122.273 121.223 0.090 0.000 1.989 108 L HA -0.059 4.281 4.340 0.000 0.000 0.211 108 L C 1.940 178.867 176.870 0.095 0.000 1.071 108 L CA 1.701 56.586 54.840 0.074 0.000 0.749 108 L CB -1.018 41.083 42.059 0.069 0.000 0.890 108 L HN 0.303 nan 8.230 nan 0.000 0.431 109 F N 0.668 120.615 119.950 -0.005 0.000 2.063 109 F HA -0.352 4.175 4.527 0.000 0.000 0.298 109 F C 2.287 178.083 175.800 -0.007 0.000 1.109 109 F CA 2.393 60.389 58.000 -0.006 0.000 1.212 109 F CB -0.404 38.593 39.000 -0.006 0.000 0.973 109 F HN 0.287 nan 8.300 nan 0.000 0.480 110 D N 0.021 120.562 120.400 0.236 0.000 2.078 110 D HA -0.171 4.469 4.640 0.000 0.000 0.193 110 D C 2.101 178.411 176.300 0.016 0.000 0.990 110 D CA 1.463 55.536 54.000 0.123 0.000 0.827 110 D CB -0.657 40.218 40.800 0.126 0.000 0.975 110 D HN 0.365 nan 8.370 nan 0.000 0.451 111 E N 1.224 121.437 120.200 0.022 0.000 2.187 111 E HA -0.201 4.149 4.350 0.000 0.000 0.199 111 E C 1.923 178.502 176.600 -0.035 0.000 1.004 111 E CA 0.778 57.177 56.400 -0.002 0.000 0.813 111 E CB -0.307 29.396 29.700 0.006 0.000 0.736 111 E HN 0.245 nan 8.360 nan 0.000 0.468 112 A N 2.538 125.317 122.820 -0.068 0.000 1.848 112 A HA -0.230 4.090 4.320 0.000 0.000 0.211 112 A C 1.928 179.443 177.584 -0.116 0.000 1.225 112 A CA 1.626 53.595 52.037 -0.113 0.000 0.637 112 A CB -0.876 18.001 19.000 -0.204 0.000 0.867 112 A HN 0.208 nan 8.150 nan 0.000 0.463 113 N N 0.503 119.103 118.700 -0.166 0.000 2.132 113 N HA -0.219 4.521 4.740 0.000 0.000 0.191 113 N C 1.601 177.065 175.510 -0.078 0.000 1.015 113 N CA 1.472 54.443 53.050 -0.132 0.000 0.864 113 N CB -0.706 37.691 38.487 -0.149 0.000 1.006 113 N HN 0.602 nan 8.380 nan 0.000 0.430 114 N N 1.246 119.912 118.700 -0.056 0.000 2.192 114 N HA -0.165 4.575 4.740 0.000 0.000 0.188 114 N C 1.632 177.121 175.510 -0.035 0.000 1.013 114 N CA 0.786 53.816 53.050 -0.033 0.000 0.863 114 N CB -0.128 38.349 38.487 -0.016 0.000 0.990 114 N HN 0.192 nan 8.380 nan 0.000 0.430 115 L N 0.426 121.624 121.223 -0.041 0.000 2.209 115 L HA 0.069 4.409 4.340 0.000 0.000 0.207 115 L C 2.202 179.046 176.870 -0.042 0.000 1.094 115 L CA 0.826 55.644 54.840 -0.036 0.000 0.790 115 L CB -0.545 41.493 42.059 -0.034 0.000 0.932 115 L HN -0.117 nan 8.230 nan 0.000 0.447 116 V N 0.331 120.211 119.914 -0.057 0.000 2.287 116 V HA -0.309 3.811 4.120 0.000 0.000 0.248 116 V C 2.799 178.857 176.094 -0.059 0.000 1.053 116 V CA 1.639 63.902 62.300 -0.061 0.000 1.027 116 V CB -1.526 30.248 31.823 -0.080 0.000 0.646 116 V HN 0.568 nan 8.190 nan 0.000 0.447 117 A N 0.674 123.457 122.820 -0.062 0.000 1.849 117 A HA -0.365 3.956 4.320 0.000 0.000 0.217 117 A C 2.078 179.631 177.584 -0.052 0.000 1.202 117 A CA 2.453 54.451 52.037 -0.066 0.000 0.629 117 A CB -1.085 17.882 19.000 -0.055 0.000 0.834 117 A HN 0.622 nan 8.150 nan 0.000 0.447 118 D N -0.324 120.055 120.400 -0.035 0.000 2.170 118 D HA -0.163 4.477 4.640 0.000 0.000 0.193 118 D C 1.847 178.138 176.300 -0.016 0.000 1.004 118 D CA 2.290 56.278 54.000 -0.020 0.000 0.860 118 D CB -0.272 40.519 40.800 -0.016 0.000 0.931 118 D HN 0.447 nan 8.370 nan 0.000 0.448 119 A N 1.048 123.854 122.820 -0.023 0.000 1.844 119 A HA -0.180 4.140 4.320 0.000 0.000 0.214 119 A C 1.410 178.989 177.584 -0.008 0.000 1.217 119 A CA 2.059 54.087 52.037 -0.016 0.000 0.644 119 A CB -1.088 17.897 19.000 -0.024 0.000 0.850 119 A HN 0.553 nan 8.150 nan 0.000 0.456 123 K N 0.219 120.663 120.400 0.073 0.000 1.967 123 K HA -0.092 4.228 4.320 0.000 0.000 0.212 123 K C 1.778 178.456 176.600 0.129 0.000 1.044 123 K CA 1.573 57.910 56.287 0.084 0.000 0.942 123 K CB -0.420 32.133 32.500 0.088 0.000 0.726 123 K HN 0.022 nan 8.250 nan 0.000 0.440 124 Y N 1.438 121.735 120.300 -0.005 0.000 2.062 124 Y HA -0.376 4.174 4.550 0.000 0.000 0.273 124 Y C 2.339 178.237 175.900 -0.003 0.000 1.206 124 Y CA 1.651 59.749 58.100 -0.004 0.000 1.125 124 Y CB -0.789 37.668 38.460 -0.004 0.000 0.951 124 Y HN 0.198 nan 8.280 nan 0.000 0.501 125 A N -0.125 122.788 122.820 0.155 0.000 1.873 125 A HA -0.215 4.105 4.320 0.000 0.000 0.218 125 A C 2.257 179.853 177.584 0.020 0.000 1.193 125 A CA 2.422 54.501 52.037 0.069 0.000 0.629 125 A CB -1.128 17.911 19.000 0.065 0.000 0.826 125 A HN 0.516 nan 8.150 nan 0.000 0.447 126 I N -1.273 119.311 120.570 0.023 0.000 3.030 126 I HA -0.060 4.110 4.170 0.000 0.000 0.270 126 I C 2.278 178.389 176.117 -0.010 0.000 1.211 126 I CA 0.896 62.199 61.300 0.005 0.000 1.479 126 I CB -0.331 37.675 38.000 0.010 0.000 1.105 126 I HN 0.444 nan 8.210 nan 0.000 0.447 127 E N 1.788 121.981 120.200 -0.012 0.000 2.204 127 E HA -0.163 4.187 4.350 0.000 0.000 0.195 127 E C 2.053 178.613 176.600 -0.067 0.000 0.990 127 E CA 1.091 57.471 56.400 -0.032 0.000 0.821 127 E CB 0.140 29.823 29.700 -0.029 0.000 0.750 127 E HN 0.545 nan 8.360 nan 0.000 0.477 128 I N 0.324 120.842 120.570 -0.087 0.000 3.783 128 I HA -0.055 4.115 4.170 0.000 0.000 0.310 128 I C 1.465 177.548 176.117 -0.056 0.000 1.274 128 I CA 0.054 61.294 61.300 -0.099 0.000 1.294 128 I CB 0.292 38.205 38.000 -0.146 0.000 1.051 128 I HN 0.076 nan 8.210 nan 0.000 0.435 129 L N 1.130 122.331 121.223 -0.037 0.000 2.599 129 L HA 0.059 4.399 4.340 0.000 0.000 0.230 129 L C 1.410 178.267 176.870 -0.021 0.000 1.141 129 L CA 0.379 55.206 54.840 -0.022 0.000 0.877 129 L CB -0.398 41.654 42.059 -0.012 0.000 1.009 129 L HN 0.344 nan 8.230 nan 0.000 0.447 130 N N -0.553 118.131 118.700 -0.026 0.000 2.348 130 N HA 0.013 4.753 4.740 0.000 0.000 0.183 130 N C 1.448 176.943 175.510 -0.025 0.000 1.094 130 N CA 0.278 53.315 53.050 -0.022 0.000 0.885 130 N CB 0.371 38.845 38.487 -0.020 0.000 1.065 130 N HN 0.254 nan 8.380 nan 0.000 0.472 131 K N 1.055 121.435 120.400 -0.033 0.000 2.155 131 K HA 0.094 4.414 4.320 0.000 0.000 0.203 131 K C 1.962 178.546 176.600 -0.026 0.000 1.052 131 K CA 0.627 56.894 56.287 -0.033 0.000 0.948 131 K CB 0.228 32.700 32.500 -0.046 0.000 0.728 131 K HN 0.093 nan 8.250 nan 0.000 0.448 132 R N 0.617 121.102 120.500 -0.025 0.000 2.062 132 R HA -0.068 4.272 4.340 0.000 0.000 0.226 132 R C 2.373 178.664 176.300 -0.015 0.000 1.125 132 R CA 0.806 56.894 56.100 -0.019 0.000 0.966 132 R CB -0.441 29.848 30.300 -0.018 0.000 0.861 132 R HN 0.092 nan 8.270 nan 0.000 0.433 133 L N 0.998 122.213 121.223 -0.014 0.000 2.013 133 L HA -0.182 4.158 4.340 0.000 0.000 0.212 133 L C 1.778 178.642 176.870 -0.011 0.000 1.073 133 L CA 2.091 56.924 54.840 -0.011 0.000 0.753 133 L CB -1.049 41.003 42.059 -0.011 0.000 0.890 133 L HN 0.062 nan 8.230 nan 0.000 0.432 134 T N -0.516 114.031 114.554 -0.013 0.000 2.904 134 T HA -0.089 4.261 4.350 0.000 0.000 0.267 134 T C 1.585 176.278 174.700 -0.011 0.000 1.059 134 T CA 1.697 63.790 62.100 -0.012 0.000 1.137 134 T CB -0.146 68.714 68.868 -0.014 0.000 0.879 134 T HN 0.538 nan 8.240 nan 0.000 0.467 135 E N 0.227 120.419 120.200 -0.013 0.000 2.460 135 E HA 0.093 4.443 4.350 0.000 0.000 0.200 135 E C 2.019 178.613 176.600 -0.010 0.000 1.011 135 E CA -0.061 56.332 56.400 -0.012 0.000 0.912 135 E CB 0.151 29.843 29.700 -0.014 0.000 0.953 135 E HN 0.420 nan 8.360 nan 0.000 0.494 136 Q N 0.661 120.455 119.800 -0.010 0.000 2.389 136 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 136 Q C 1.782 177.778 176.000 -0.007 0.000 0.944 136 Q CA 0.505 56.303 55.803 -0.008 0.000 0.908 136 Q CB 0.334 29.067 28.738 -0.008 0.000 1.002 136 Q HN 0.188 nan 8.270 nan 0.000 0.493 137 L N -0.212 121.007 121.223 -0.007 0.000 2.513 137 L HA 0.155 4.495 4.340 0.000 0.000 0.222 137 L C 1.881 178.747 176.870 -0.006 0.000 1.096 137 L CA 0.967 55.804 54.840 -0.006 0.000 0.857 137 L CB -0.081 41.975 42.059 -0.006 0.000 1.026 137 L HN -0.009 nan 8.230 nan 0.000 0.469 138 R N -0.149 120.347 120.500 -0.007 0.000 2.075 138 R HA -0.019 4.321 4.340 0.000 0.000 0.226 138 R C 1.517 177.813 176.300 -0.006 0.000 1.114 138 R CA 1.370 57.466 56.100 -0.006 0.000 0.972 138 R CB -0.001 30.295 30.300 -0.008 0.000 0.869 138 R HN 0.470 nan 8.270 nan 0.000 0.437 139 E N 0.083 120.279 120.200 -0.006 0.000 2.516 139 E HA -0.120 4.230 4.350 0.000 0.000 0.199 139 E C 1.072 177.669 176.600 -0.005 0.000 1.069 139 E CA 0.537 56.934 56.400 -0.005 0.000 0.876 139 E CB 0.240 29.937 29.700 -0.006 0.000 0.843 139 E HN 0.114 nan 8.360 nan 0.000 0.530 140 K N 0.669 121.066 120.400 -0.005 0.000 2.501 140 K HA 0.071 4.391 4.320 0.000 0.000 0.204 140 K C -0.545 176.053 176.600 -0.004 0.000 1.067 140 K CA -0.018 56.267 56.287 -0.004 0.000 1.060 140 K CB 0.690 33.188 32.500 -0.004 0.000 0.873 140 K HN -0.098 nan 8.250 nan 0.000 0.540 144 L N -0.269 120.952 121.223 -0.003 0.000 2.575 144 L HA 0.303 4.643 4.340 0.000 0.000 0.228 144 L C 1.516 178.385 176.870 -0.002 0.000 1.075 144 L CA 1.395 56.233 54.840 -0.003 0.000 0.867 144 L CB 0.234 42.291 42.059 -0.003 0.000 1.097 144 L HN 0.028 nan 8.230 nan 0.000 0.485 145 D N -1.123 119.275 120.400 -0.003 0.000 2.355 145 D HA -0.021 4.619 4.640 0.000 0.000 0.218 145 D C 1.367 177.666 176.300 -0.002 0.000 1.004 145 D CA 0.814 54.813 54.000 -0.002 0.000 0.880 145 D CB 0.474 41.273 40.800 -0.003 0.000 0.911 145 D HN 0.304 nan 8.370 nan 0.000 0.528 146 T N 0.883 115.435 114.554 -0.002 0.000 3.054 146 T HA 0.012 4.362 4.350 0.000 0.000 0.259 146 T C 0.981 175.680 174.700 -0.002 0.000 1.092 146 T CA -0.254 61.845 62.100 -0.002 0.000 1.121 146 T CB 0.305 69.171 68.868 -0.002 0.000 0.912 146 T HN 0.035 nan 8.240 nan 0.000 0.489 147 L N 0.000 121.222 121.223 -0.002 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 147 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502