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_B DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK DXLLDTLTLQ L 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 54.839 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 1.138 121.338 120.200 -0.001 0.000 2.204 32 E HA -0.181 4.169 4.350 0.001 0.000 0.194 32 E C 1.226 177.825 176.600 -0.001 0.000 0.989 32 E CA 1.160 57.559 56.400 -0.001 0.000 0.824 32 E CB 0.273 29.973 29.700 -0.000 0.000 0.756 32 E HN 0.291 nan 8.360 nan 0.000 0.477 33 E N 0.422 120.622 120.200 -0.001 0.000 2.476 33 E HA -0.082 4.268 4.350 0.001 0.000 0.191 33 E C 1.359 177.959 176.600 -0.001 0.000 1.064 33 E CA 0.213 56.613 56.400 -0.001 0.000 0.866 33 E CB 0.186 29.885 29.700 -0.001 0.000 0.952 33 E HN -0.015 nan 8.360 nan 0.000 0.492 34 Q N -0.765 119.034 119.800 -0.001 0.000 2.246 34 Q HA 0.162 4.503 4.340 0.001 0.000 0.222 34 Q C 1.112 177.111 176.000 -0.001 0.000 0.851 34 Q CA 0.117 55.919 55.803 -0.001 0.000 0.945 34 Q CB 0.123 28.861 28.738 -0.001 0.000 1.122 34 Q HN 0.341 nan 8.270 nan 0.000 0.508 35 L N 0.427 121.649 121.223 -0.001 0.000 2.375 35 L HA 0.207 4.548 4.340 0.001 0.000 0.215 35 L C 0.774 177.643 176.870 -0.001 0.000 1.108 35 L CA 1.721 56.561 54.840 -0.001 0.000 0.830 35 L CB -0.157 41.901 42.059 -0.001 0.000 0.959 35 L HN 0.409 nan 8.230 nan 0.000 0.457 36 N N -1.556 117.143 118.700 -0.001 0.000 2.322 36 N HA -0.077 4.663 4.740 0.001 0.000 0.181 36 N C 1.553 177.063 175.510 -0.001 0.000 1.088 36 N CA 0.622 53.672 53.050 -0.000 0.000 0.885 36 N CB -0.231 38.256 38.487 -0.000 0.000 1.013 36 N HN 0.142 nan 8.380 nan 0.000 0.472 37 K N 1.764 122.163 120.400 -0.001 0.000 1.984 37 K HA -0.046 4.275 4.320 0.001 0.000 0.209 37 K C 1.882 178.481 176.600 -0.002 0.000 1.046 37 K CA 2.196 58.482 56.287 -0.001 0.000 0.934 37 K CB -0.833 31.666 32.500 -0.001 0.000 0.717 37 K HN 0.233 nan 8.250 nan 0.000 0.438 38 S N 0.802 116.501 115.700 -0.002 0.000 2.399 38 S HA -0.153 4.318 4.470 0.001 0.000 0.231 38 S C 1.966 176.565 174.600 -0.002 0.000 1.022 38 S CA 1.155 59.353 58.200 -0.002 0.000 0.983 38 S CB -0.757 62.441 63.200 -0.003 0.000 0.803 38 S HN 0.354 nan 8.310 nan 0.000 0.480 39 L N 1.598 122.820 121.223 -0.001 0.000 2.017 39 L HA 0.091 4.432 4.340 0.001 0.000 0.208 39 L C 2.372 179.242 176.870 -0.001 0.000 1.073 39 L CA 1.872 56.712 54.840 -0.001 0.000 0.745 39 L CB -0.904 41.154 42.059 -0.000 0.000 0.894 39 L HN 0.084 nan 8.230 nan 0.000 0.432 40 K N -0.438 119.962 120.400 -0.000 0.000 2.209 40 K HA -0.123 4.197 4.320 0.001 0.000 0.204 40 K C 2.002 178.602 176.600 -0.000 0.000 1.048 40 K CA 1.684 57.971 56.287 -0.000 0.000 0.940 40 K CB -0.415 32.085 32.500 0.000 0.000 0.729 40 K HN 0.736 nan 8.250 nan 0.000 0.451 41 T N -1.220 113.333 114.554 -0.002 0.000 2.978 41 T HA 0.014 4.365 4.350 0.001 0.000 0.262 41 T C 1.945 176.643 174.700 -0.003 0.000 1.063 41 T CA 0.135 62.233 62.100 -0.003 0.000 1.140 41 T CB -0.034 68.832 68.868 -0.004 0.000 0.886 41 T HN -0.085 nan 8.240 nan 0.000 0.470 42 I N 2.658 123.227 120.570 -0.003 0.000 2.286 42 I HA -0.054 4.116 4.170 0.001 0.000 0.248 42 I C 3.034 179.150 176.117 -0.001 0.000 1.115 42 I CA 1.188 62.487 61.300 -0.003 0.000 1.392 42 I CB -1.761 36.238 38.000 -0.002 0.000 1.065 42 I HN 0.380 nan 8.210 nan 0.000 0.418 43 A N 0.177 122.998 122.820 0.000 0.000 1.855 43 A HA -0.213 4.107 4.320 0.001 0.000 0.215 43 A C 2.601 180.187 177.584 0.003 0.000 1.191 43 A CA 2.032 54.071 52.037 0.002 0.000 0.613 43 A CB -1.022 17.980 19.000 0.003 0.000 0.829 43 A HN 0.408 nan 8.150 nan 0.000 0.442 44 S N -0.413 115.287 115.700 0.001 0.000 2.392 44 S HA -0.306 4.164 4.470 0.001 0.000 0.232 44 S C 2.102 176.703 174.600 0.000 0.000 1.041 44 S CA 2.111 60.312 58.200 0.002 0.000 1.026 44 S CB -0.452 62.747 63.200 -0.001 0.000 0.845 44 S HN 0.693 nan 8.310 nan 0.000 0.465 45 Q N 0.078 119.877 119.800 -0.003 0.000 2.083 45 Q HA -0.078 4.263 4.340 0.001 0.000 0.198 45 Q C 2.206 178.205 176.000 -0.002 0.000 0.969 45 Q CA 1.329 57.128 55.803 -0.007 0.000 0.838 45 Q CB -0.264 28.468 28.738 -0.010 0.000 0.900 45 Q HN 0.410 nan 8.270 nan 0.000 0.436 46 K N 1.993 122.394 120.400 0.002 0.000 1.969 46 K HA -0.153 4.168 4.320 0.001 0.000 0.223 46 K C 1.782 178.389 176.600 0.013 0.000 1.048 46 K CA 1.978 58.269 56.287 0.006 0.000 0.983 46 K CB -0.906 31.598 32.500 0.006 0.000 0.738 46 K HN 0.118 nan 8.250 nan 0.000 0.446 47 A N 0.138 122.966 122.820 0.014 0.000 2.272 47 A HA 0.014 4.335 4.320 0.001 0.000 0.213 47 A C 2.085 179.686 177.584 0.028 0.000 1.183 47 A CA 1.829 53.879 52.037 0.021 0.000 0.719 47 A CB -0.995 18.015 19.000 0.017 0.000 0.771 47 A HN 0.531 nan 8.150 nan 0.000 0.484 48 A N -0.319 122.513 122.820 0.021 0.000 1.930 48 A HA 0.088 4.408 4.320 0.001 0.000 0.215 48 A C 2.041 179.648 177.584 0.038 0.000 1.176 48 A CA 1.305 53.355 52.037 0.021 0.000 0.632 48 A CB -0.264 18.736 19.000 -0.001 0.000 0.819 48 A HN 0.493 nan 8.150 nan 0.000 0.445 49 I N -1.498 119.091 120.570 0.033 0.000 2.364 49 I HA -0.112 4.058 4.170 0.001 0.000 0.241 49 I C 2.413 178.591 176.117 0.102 0.000 1.082 49 I CA 0.972 62.307 61.300 0.059 0.000 1.401 49 I CB -0.353 37.661 38.000 0.025 0.000 1.126 49 I HN 0.437 nan 8.210 nan 0.000 0.429 50 E N 1.367 121.605 120.200 0.062 0.000 2.200 50 E HA -0.326 4.025 4.350 0.001 0.000 0.211 50 E C 1.722 178.360 176.600 0.063 0.000 1.048 50 E CA 2.202 58.635 56.400 0.054 0.000 0.851 50 E CB -0.112 29.609 29.700 0.035 0.000 0.747 50 E HN 0.544 nan 8.360 nan 0.000 0.462 51 N N -1.356 117.387 118.700 0.072 0.000 2.207 51 N HA -0.150 4.591 4.740 0.001 0.000 0.182 51 N C 1.825 177.386 175.510 0.085 0.000 1.020 51 N CA 0.775 53.864 53.050 0.064 0.000 0.858 51 N CB -0.245 38.276 38.487 0.057 0.000 0.991 51 N HN 0.193 nan 8.380 nan 0.000 0.427 52 Y N 2.693 122.989 120.300 -0.006 0.000 2.151 52 Y HA -0.229 4.322 4.550 0.001 0.000 0.284 52 Y C 1.928 177.823 175.900 -0.009 0.000 1.166 52 Y CA 1.638 59.729 58.100 -0.014 0.000 1.163 52 Y CB -0.234 38.214 38.460 -0.021 0.000 0.974 52 Y HN 0.077 nan 8.280 nan 0.000 0.511 53 N N 0.150 118.915 118.700 0.108 0.000 2.216 53 N HA -0.151 4.589 4.740 0.001 0.000 0.183 53 N C 1.560 177.049 175.510 -0.034 0.000 1.017 53 N CA 1.392 54.451 53.050 0.015 0.000 0.861 53 N CB -0.407 38.130 38.487 0.083 0.000 0.986 53 N HN 0.592 nan 8.380 nan 0.000 0.428 54 Q N -0.083 119.713 119.800 -0.007 0.000 2.508 54 Q HA -0.050 4.290 4.340 0.001 0.000 0.214 54 Q C 1.260 177.240 176.000 -0.033 0.000 0.979 54 Q CA 0.540 56.337 55.803 -0.009 0.000 0.911 54 Q CB 0.165 28.907 28.738 0.007 0.000 0.969 54 Q HN 0.212 nan 8.270 nan 0.000 0.504 55 L N -0.999 120.173 121.223 -0.086 0.000 2.653 55 L HA 0.116 4.456 4.340 0.001 0.000 0.230 55 L C 1.701 178.494 176.870 -0.128 0.000 1.055 55 L CA 0.955 55.735 54.840 -0.101 0.000 0.880 55 L CB 0.247 42.229 42.059 -0.127 0.000 1.195 55 L HN -0.198 nan 8.230 nan 0.000 0.492 56 K N -0.605 119.643 120.400 -0.253 0.000 2.432 56 K HA -0.113 4.207 4.320 0.001 0.000 0.196 56 K C 1.752 178.353 176.600 0.002 0.000 1.038 56 K CA 0.808 56.977 56.287 -0.196 0.000 0.986 56 K CB 0.344 32.606 32.500 -0.397 0.000 0.782 56 K HN 0.218 nan 8.250 nan 0.000 0.485 57 E N 0.964 121.153 120.200 -0.017 0.000 2.112 57 E HA -0.122 4.228 4.350 0.001 0.000 0.190 57 E C 0.998 177.610 176.600 0.020 0.000 0.979 57 E CA 1.399 57.806 56.400 0.012 0.000 0.814 57 E CB 0.182 29.883 29.700 0.002 0.000 0.762 57 E HN 0.262 nan 8.360 nan 0.000 0.460 58 D N -0.837 119.573 120.400 0.017 0.000 2.277 58 D HA -0.116 4.524 4.640 0.001 0.000 0.208 58 D C 1.446 177.762 176.300 0.027 0.000 0.962 58 D CA 0.471 54.477 54.000 0.011 0.000 0.865 58 D CB -0.115 40.688 40.800 0.006 0.000 0.939 58 D HN 0.297 nan 8.370 nan 0.000 0.510 59 Y N 2.155 122.412 120.300 -0.072 0.000 2.153 59 Y HA -0.111 4.440 4.550 0.001 0.000 0.289 59 Y C 1.707 177.577 175.900 -0.050 0.000 1.127 59 Y CA 1.642 59.702 58.100 -0.068 0.000 1.131 59 Y CB -0.509 37.893 38.460 -0.098 0.000 0.995 59 Y HN -0.133 nan 8.280 nan 0.000 0.505 60 N N -0.856 117.864 118.700 0.034 0.000 2.364 60 N HA -0.159 4.582 4.740 0.001 0.000 0.183 60 N C 1.346 176.788 175.510 -0.113 0.000 1.022 60 N CA 1.346 54.353 53.050 -0.072 0.000 0.883 60 N CB -0.158 38.363 38.487 0.057 0.000 0.965 60 N HN 0.321 nan 8.380 nan 0.000 0.438 61 T N 0.567 115.076 114.554 -0.076 0.000 3.051 61 T HA 0.029 4.380 4.350 0.001 0.000 0.269 61 T C 1.599 176.239 174.700 -0.100 0.000 1.127 61 T CA 0.652 62.712 62.100 -0.066 0.000 1.107 61 T CB 0.130 68.976 68.868 -0.038 0.000 0.898 61 T HN 0.215 nan 8.240 nan 0.000 0.517 62 L N -0.373 120.747 121.223 -0.171 0.000 2.515 62 L HA 0.273 4.614 4.340 0.001 0.000 0.202 62 L C 2.384 179.113 176.870 -0.236 0.000 1.056 62 L CA 0.241 54.971 54.840 -0.184 0.000 0.847 62 L CB -0.348 41.594 42.059 -0.194 0.000 1.131 62 L HN -0.001 nan 8.230 nan 0.000 0.484 63 K N 0.700 120.861 120.400 -0.398 0.000 2.259 63 K HA -0.239 4.082 4.320 0.001 0.000 0.206 63 K C 2.105 178.601 176.600 -0.173 0.000 1.044 63 K CA 1.617 57.690 56.287 -0.356 0.000 0.931 63 K CB 0.128 32.367 32.500 -0.435 0.000 0.726 63 K HN 0.244 nan 8.250 nan 0.000 0.467 64 R N -0.400 120.020 120.500 -0.132 0.000 2.074 64 R HA 0.023 4.363 4.340 0.001 0.000 0.218 64 R C 2.002 178.261 176.300 -0.069 0.000 1.137 64 R CA 0.691 56.744 56.100 -0.079 0.000 0.998 64 R CB -0.063 30.202 30.300 -0.058 0.000 0.895 64 R HN 0.209 nan 8.270 nan 0.000 0.442 65 E N 0.771 120.927 120.200 -0.073 0.000 2.333 65 E HA -0.211 4.139 4.350 0.001 0.000 0.200 65 E C 1.553 178.119 176.600 -0.056 0.000 1.010 65 E CA 0.833 57.199 56.400 -0.057 0.000 0.841 65 E CB 0.076 29.742 29.700 -0.056 0.000 0.757 65 E HN 0.081 nan 8.360 nan 0.000 0.508 66 L N -0.625 120.556 121.223 -0.071 0.000 2.416 66 L HA 0.082 4.422 4.340 0.001 0.000 0.216 66 L C 1.862 178.704 176.870 -0.048 0.000 1.098 66 L CA 0.846 55.650 54.840 -0.060 0.000 0.840 66 L CB 0.342 42.356 42.059 -0.075 0.000 0.981 66 L HN -0.170 nan 8.230 nan 0.000 0.462 67 S N -1.179 114.491 115.700 -0.050 0.000 2.650 67 S HA 0.004 4.474 4.470 0.001 0.000 0.219 67 S C 1.016 175.599 174.600 -0.028 0.000 0.960 67 S CA 0.605 58.783 58.200 -0.036 0.000 0.925 67 S CB -0.294 62.885 63.200 -0.036 0.000 0.775 67 S HN 0.513 nan 8.310 nan 0.000 0.525 68 D N 0.873 121.255 120.400 -0.030 0.000 2.725 68 D HA 0.181 4.821 4.640 0.001 0.000 0.269 68 D C 2.070 178.358 176.300 -0.021 0.000 1.018 68 D CA 0.350 54.335 54.000 -0.024 0.000 0.956 68 D CB 0.022 40.807 40.800 -0.025 0.000 1.141 68 D HN 0.123 nan 8.370 nan 0.000 0.478 69 R N 0.927 121.413 120.500 -0.023 0.000 2.189 69 R HA -0.032 4.308 4.340 0.001 0.000 0.223 69 R C 0.851 177.141 176.300 -0.017 0.000 1.092 69 R CA 0.803 56.892 56.100 -0.019 0.000 0.989 69 R CB -0.362 29.926 30.300 -0.020 0.000 0.876 69 R HN 0.252 nan 8.270 nan 0.000 0.457 70 D N 0.524 120.913 120.400 -0.019 0.000 2.194 70 D HA -0.082 4.558 4.640 0.001 0.000 0.204 70 D C 1.014 177.307 176.300 -0.012 0.000 0.964 70 D CA 1.007 54.998 54.000 -0.015 0.000 0.846 70 D CB 0.058 40.847 40.800 -0.017 0.000 0.962 70 D HN 0.067 nan 8.370 nan 0.000 0.490 71 D N -0.659 119.734 120.400 -0.013 0.000 2.366 71 D HA -0.027 4.613 4.640 0.001 0.000 0.205 71 D C 1.598 177.892 176.300 -0.010 0.000 1.022 71 D CA 0.215 54.208 54.000 -0.010 0.000 0.868 71 D CB 0.214 41.008 40.800 -0.010 0.000 0.953 71 D HN 0.294 nan 8.370 nan 0.000 0.514 72 E N 0.345 120.538 120.200 -0.011 0.000 2.112 72 E HA -0.082 4.269 4.350 0.001 0.000 0.190 72 E C 1.833 178.428 176.600 -0.008 0.000 0.979 72 E CA 0.485 56.879 56.400 -0.010 0.000 0.814 72 E CB 0.359 30.052 29.700 -0.011 0.000 0.762 72 E HN -0.081 nan 8.360 nan 0.000 0.460 73 V N 1.706 121.615 119.914 -0.009 0.000 2.270 73 V HA -0.260 3.860 4.120 0.001 0.000 0.245 73 V C 2.543 178.633 176.094 -0.006 0.000 1.043 73 V CA 2.172 64.467 62.300 -0.008 0.000 1.014 73 V CB -0.522 31.296 31.823 -0.008 0.000 0.645 73 V HN 0.292 nan 8.190 nan 0.000 0.447 74 K N -0.033 120.363 120.400 -0.006 0.000 2.015 74 K HA -0.273 4.048 4.320 0.001 0.000 0.216 74 K C 2.351 178.948 176.600 -0.005 0.000 1.052 74 K CA 2.086 58.370 56.287 -0.005 0.000 0.937 74 K CB -0.209 32.288 32.500 -0.005 0.000 0.719 74 K HN 0.362 nan 8.250 nan 0.000 0.446 75 R N 0.461 120.958 120.500 -0.005 0.000 2.082 75 R HA -0.142 4.198 4.340 0.001 0.000 0.234 75 R C 2.535 178.832 176.300 -0.004 0.000 1.136 75 R CA 2.033 58.130 56.100 -0.005 0.000 0.935 75 R CB -0.659 29.638 30.300 -0.005 0.000 0.842 75 R HN 0.243 nan 8.270 nan 0.000 0.430 76 L N 0.132 121.352 121.223 -0.005 0.000 1.989 76 L HA -0.208 4.132 4.340 0.001 0.000 0.211 76 L C 2.657 179.524 176.870 -0.004 0.000 1.071 76 L CA 1.421 56.258 54.840 -0.005 0.000 0.749 76 L CB -0.570 41.486 42.059 -0.005 0.000 0.890 76 L HN 0.127 nan 8.230 nan 0.000 0.431 77 R N 0.481 120.978 120.500 -0.004 0.000 2.174 77 R HA -0.245 4.096 4.340 0.001 0.000 0.253 77 R C 2.197 178.495 176.300 -0.003 0.000 1.165 77 R CA 2.069 58.166 56.100 -0.004 0.000 0.984 77 R CB -0.308 29.990 30.300 -0.004 0.000 0.873 77 R HN 0.679 nan 8.270 nan 0.000 0.456 78 E N -0.920 119.278 120.200 -0.003 0.000 2.086 78 E HA -0.120 4.231 4.350 0.001 0.000 0.190 78 E C 0.560 177.159 176.600 -0.003 0.000 0.975 78 E CA 1.061 57.459 56.400 -0.003 0.000 0.813 78 E CB -0.117 29.582 29.700 -0.003 0.000 0.768 78 E HN 0.274 nan 8.360 nan 0.000 0.457 79 D N 0.816 121.214 120.400 -0.003 0.000 2.371 79 D HA -0.036 4.604 4.640 0.001 0.000 0.234 79 D C 1.460 177.758 176.300 -0.003 0.000 1.049 79 D CA 0.342 54.341 54.000 -0.003 0.000 0.907 79 D CB 0.343 41.141 40.800 -0.003 0.000 0.891 79 D HN 0.321 nan 8.370 nan 0.000 0.531 80 I N 0.181 120.749 120.570 -0.003 0.000 3.081 80 I HA 0.038 4.209 4.170 0.001 0.000 0.274 80 I C 2.248 178.364 176.117 -0.002 0.000 1.178 80 I CA 0.253 61.552 61.300 -0.003 0.000 1.460 80 I CB -0.955 37.044 38.000 -0.003 0.000 1.137 80 I HN -0.151 nan 8.210 nan 0.000 0.443 81 A N 0.406 123.225 122.820 -0.002 0.000 2.178 81 A HA -0.067 4.254 4.320 0.001 0.000 0.211 81 A C 2.264 179.846 177.584 -0.002 0.000 1.157 81 A CA 0.591 52.627 52.037 -0.002 0.000 0.780 81 A CB -0.262 18.737 19.000 -0.002 0.000 0.828 81 A HN 0.296 nan 8.150 nan 0.000 0.476 82 K N -0.070 120.329 120.400 -0.002 0.000 2.243 82 K HA -0.041 4.280 4.320 0.001 0.000 0.201 82 K C 1.544 178.143 176.600 -0.002 0.000 1.051 82 K CA 1.126 57.412 56.287 -0.002 0.000 0.970 82 K CB 0.017 32.516 32.500 -0.002 0.000 0.755 82 K HN 0.618 nan 8.250 nan 0.000 0.465 83 E N 0.276 120.475 120.200 -0.002 0.000 2.022 83 E HA -0.057 4.293 4.350 0.001 0.000 0.190 83 E C 1.666 178.265 176.600 -0.002 0.000 0.973 83 E CA 0.908 57.306 56.400 -0.002 0.000 0.816 83 E CB -0.132 29.567 29.700 -0.002 0.000 0.781 83 E HN 0.331 nan 8.360 nan 0.000 0.456 84 N N 0.988 119.686 118.700 -0.002 0.000 2.096 84 N HA -0.266 4.474 4.740 0.001 0.000 0.195 84 N C 1.962 177.471 175.510 -0.002 0.000 1.017 84 N CA 1.208 54.257 53.050 -0.002 0.000 0.870 84 N CB -0.083 38.402 38.487 -0.002 0.000 1.024 84 N HN 0.203 nan 8.380 nan 0.000 0.434 85 E N 1.449 121.648 120.200 -0.002 0.000 2.028 85 E HA -0.152 4.199 4.350 0.001 0.000 0.191 85 E C 1.731 178.330 176.600 -0.002 0.000 0.988 85 E CA 0.866 57.265 56.400 -0.002 0.000 0.799 85 E CB -0.020 29.680 29.700 -0.001 0.000 0.755 85 E HN 0.384 nan 8.360 nan 0.000 0.447 86 L N 0.185 121.407 121.223 -0.002 0.000 2.610 86 L HA 0.045 4.386 4.340 0.001 0.000 0.232 86 L C 2.313 179.182 176.870 -0.002 0.000 1.149 86 L CA 0.265 55.104 54.840 -0.002 0.000 0.872 86 L CB -0.058 42.000 42.059 -0.001 0.000 0.992 86 L HN 0.027 nan 8.230 nan 0.000 0.447 87 R N -1.441 119.058 120.500 -0.002 0.000 2.308 87 R HA 0.086 4.427 4.340 0.001 0.000 0.202 87 R C 1.604 177.903 176.300 -0.002 0.000 0.898 87 R CA 0.320 56.419 56.100 -0.002 0.000 1.046 87 R CB 0.365 30.664 30.300 -0.002 0.000 1.026 87 R HN 0.127 nan 8.270 nan 0.000 0.512 88 T N 0.373 114.926 114.554 -0.002 0.000 3.057 88 T HA 0.100 4.450 4.350 0.001 0.000 0.254 88 T C 1.403 176.102 174.700 -0.002 0.000 1.094 88 T CA 0.537 62.636 62.100 -0.002 0.000 1.088 88 T CB 0.329 69.196 68.868 -0.002 0.000 0.934 88 T HN 0.124 nan 8.240 nan 0.000 0.497 89 K N 1.327 121.726 120.400 -0.002 0.000 2.137 89 K HA 0.226 4.546 4.320 0.001 0.000 0.202 89 K C 2.519 179.118 176.600 -0.002 0.000 1.052 89 K CA 0.879 57.166 56.287 -0.001 0.000 0.961 89 K CB -0.029 32.470 32.500 -0.001 0.000 0.741 89 K HN 0.203 nan 8.250 nan 0.000 0.452 90 A N 1.475 124.294 122.820 -0.002 0.000 1.970 90 A HA -0.106 4.214 4.320 0.001 0.000 0.216 90 A C 1.770 179.353 177.584 -0.002 0.000 1.170 90 A CA 1.073 53.109 52.037 -0.002 0.000 0.645 90 A CB -0.153 18.846 19.000 -0.002 0.000 0.816 90 A HN 0.216 nan 8.150 nan 0.000 0.447 91 E N -0.230 119.969 120.200 -0.002 0.000 2.152 91 E HA -0.123 4.228 4.350 0.001 0.000 0.192 91 E C 1.582 178.181 176.600 -0.003 0.000 0.983 91 E CA 1.108 57.506 56.400 -0.003 0.000 0.818 91 E CB -0.041 29.657 29.700 -0.003 0.000 0.758 91 E HN 0.714 nan 8.360 nan 0.000 0.467 92 E N 0.193 120.392 120.200 -0.002 0.000 2.447 92 E HA -0.066 4.284 4.350 0.001 0.000 0.195 92 E C 1.731 178.330 176.600 -0.002 0.000 1.028 92 E CA 0.180 56.578 56.400 -0.002 0.000 0.876 92 E CB 0.339 30.037 29.700 -0.002 0.000 0.885 92 E HN 0.218 nan 8.360 nan 0.000 0.500 93 E N 0.860 121.059 120.200 -0.002 0.000 2.162 93 E HA 0.035 4.385 4.350 0.001 0.000 0.193 93 E C 1.792 178.390 176.600 -0.002 0.000 0.953 93 E CA 0.537 56.937 56.400 -0.002 0.000 0.849 93 E CB 0.092 29.792 29.700 -0.001 0.000 0.810 93 E HN 0.126 nan 8.360 nan 0.000 0.470 94 A N 1.110 123.929 122.820 -0.002 0.000 2.239 94 A HA -0.115 4.205 4.320 0.001 0.000 0.209 94 A C 1.737 179.320 177.584 -0.003 0.000 1.171 94 A CA 1.224 53.259 52.037 -0.002 0.000 0.768 94 A CB -0.210 18.788 19.000 -0.002 0.000 0.790 94 A HN 0.399 nan 8.150 nan 0.000 0.478 95 D N -0.332 120.066 120.400 -0.003 0.000 2.338 95 D HA -0.079 4.562 4.640 0.001 0.000 0.224 95 D C 1.846 178.144 176.300 -0.004 0.000 0.967 95 D CA 0.965 54.962 54.000 -0.004 0.000 0.896 95 D CB -0.074 40.724 40.800 -0.004 0.000 1.028 95 D HN 0.427 nan 8.370 nan 0.000 0.493 96 K N 0.319 120.718 120.400 -0.003 0.000 2.026 96 K HA -0.140 4.180 4.320 0.001 0.000 0.208 96 K C 1.992 178.591 176.600 -0.002 0.000 1.048 96 K CA 0.819 57.105 56.287 -0.002 0.000 0.929 96 K CB -0.212 32.287 32.500 -0.002 0.000 0.713 96 K HN 0.089 nan 8.250 nan 0.000 0.439 97 L N 1.347 122.569 121.223 -0.002 0.000 2.693 97 L HA 0.056 4.396 4.340 0.001 0.000 0.242 97 L C 0.530 177.399 176.870 -0.001 0.000 1.157 97 L CA 0.753 55.593 54.840 -0.001 0.000 0.929 97 L CB -0.312 41.747 42.059 -0.001 0.000 1.103 97 L HN 0.236 nan 8.230 nan 0.000 0.430 98 N N -2.066 116.632 118.700 -0.003 0.000 2.118 98 N HA 0.066 4.806 4.740 0.001 0.000 0.226 98 N C 1.062 176.569 175.510 -0.006 0.000 1.305 98 N CA 0.129 53.177 53.050 -0.004 0.000 0.890 98 N CB 0.350 38.834 38.487 -0.005 0.000 1.118 98 N HN -0.090 nan 8.380 nan 0.000 0.511 99 K N 0.107 120.504 120.400 -0.005 0.000 2.355 99 K HA 0.275 4.596 4.320 0.001 0.000 0.198 99 K C 0.670 177.268 176.600 -0.004 0.000 1.039 99 K CA 0.190 56.474 56.287 -0.006 0.000 1.075 99 K CB 0.712 33.208 32.500 -0.006 0.000 0.870 99 K HN 0.319 nan 8.250 nan 0.000 0.540 100 E N 0.402 120.601 120.200 -0.002 0.000 2.250 100 E HA -0.015 4.335 4.350 0.001 0.000 0.192 100 E C 1.481 178.082 176.600 0.002 0.000 0.986 100 E CA 0.425 56.825 56.400 0.001 0.000 0.849 100 E CB 0.506 30.207 29.700 0.001 0.000 0.797 100 E HN -0.109 nan 8.360 nan 0.000 0.482 101 V N 1.014 120.928 119.914 0.000 0.000 2.788 101 V HA -0.142 3.979 4.120 0.001 0.000 0.251 101 V C 2.178 178.271 176.094 -0.001 0.000 1.068 101 V CA 1.421 63.722 62.300 0.002 0.000 1.090 101 V CB -0.113 31.710 31.823 0.001 0.000 0.710 101 V HN 0.232 nan 8.190 nan 0.000 0.467 102 E N 0.609 120.806 120.200 -0.006 0.000 2.150 102 E HA -0.267 4.084 4.350 0.001 0.000 0.193 102 E C 2.010 178.604 176.600 -0.010 0.000 0.985 102 E CA 1.485 57.877 56.400 -0.013 0.000 0.814 102 E CB -0.154 29.536 29.700 -0.017 0.000 0.752 102 E HN 0.704 nan 8.360 nan 0.000 0.466 103 D N 0.227 120.625 120.400 -0.003 0.000 2.091 103 D HA -0.160 4.481 4.640 0.001 0.000 0.199 103 D C 1.918 178.226 176.300 0.013 0.000 0.980 103 D CA 0.739 54.742 54.000 0.004 0.000 0.831 103 D CB -0.006 40.797 40.800 0.004 0.000 0.987 103 D HN 0.253 nan 8.370 nan 0.000 0.460 104 L N 0.833 122.064 121.223 0.014 0.000 2.456 104 L HA -0.035 4.305 4.340 0.001 0.000 0.224 104 L C 2.403 179.293 176.870 0.033 0.000 1.148 104 L CA 1.168 56.022 54.840 0.022 0.000 0.825 104 L CB -0.480 41.590 42.059 0.018 0.000 0.937 104 L HN 0.073 nan 8.230 nan 0.000 0.450 105 T N -1.757 112.814 114.554 0.027 0.000 3.031 105 T HA 0.091 4.441 4.350 0.001 0.000 0.254 105 T C 1.813 176.550 174.700 0.061 0.000 1.060 105 T CA 0.834 62.957 62.100 0.038 0.000 1.135 105 T CB 0.153 69.025 68.868 0.007 0.000 0.896 105 T HN 0.354 nan 8.240 nan 0.000 0.472 106 A N 0.370 123.210 122.820 0.034 0.000 2.072 106 A HA 0.156 4.477 4.320 0.001 0.000 0.216 106 A C 2.381 180.035 177.584 0.116 0.000 1.156 106 A CA 1.194 53.261 52.037 0.050 0.000 0.701 106 A CB -0.445 18.556 19.000 0.001 0.000 0.816 106 A HN 0.377 nan 8.150 nan 0.000 0.458 107 S N -0.875 114.874 115.700 0.082 0.000 2.425 107 S HA -0.009 4.461 4.470 0.001 0.000 0.225 107 S C 1.764 176.413 174.600 0.081 0.000 1.024 107 S CA 1.002 59.244 58.200 0.070 0.000 0.951 107 S CB -0.257 62.968 63.200 0.042 0.000 0.796 107 S HN 0.451 nan 8.310 nan 0.000 0.498 108 L N 0.598 121.878 121.223 0.096 0.000 2.131 108 L HA 0.282 4.622 4.340 0.001 0.000 0.206 108 L C 1.710 178.653 176.870 0.122 0.000 1.087 108 L CA 1.610 56.502 54.840 0.087 0.000 0.767 108 L CB -0.988 41.119 42.059 0.080 0.000 0.917 108 L HN 0.410 nan 8.230 nan 0.000 0.441 109 F N 0.187 120.137 119.950 -0.000 0.000 2.186 109 F HA -0.174 4.353 4.527 0.000 0.000 0.299 109 F C 2.289 178.089 175.800 -0.000 0.000 1.090 109 F CA 1.788 59.788 58.000 0.000 0.000 1.307 109 F CB -0.241 38.759 39.000 0.000 0.000 1.019 109 F HN 0.265 nan 8.300 nan 0.000 0.489 110 D N 0.440 120.955 120.400 0.191 0.000 2.119 110 D HA -0.208 4.433 4.640 0.001 0.000 0.199 110 D C 2.029 178.319 176.300 -0.017 0.000 0.987 110 D CA 1.673 55.722 54.000 0.083 0.000 0.858 110 D CB -0.276 40.579 40.800 0.091 0.000 1.008 110 D HN 0.231 nan 8.370 nan 0.000 0.450 111 E N 0.345 120.545 120.200 -0.001 0.000 2.169 111 E HA -0.216 4.135 4.350 0.001 0.000 0.202 111 E C 1.910 178.477 176.600 -0.055 0.000 1.016 111 E CA 1.108 57.495 56.400 -0.021 0.000 0.817 111 E CB -0.447 29.249 29.700 -0.006 0.000 0.736 111 E HN 0.396 nan 8.360 nan 0.000 0.462 112 A N 0.539 123.310 122.820 -0.083 0.000 2.216 112 A HA -0.130 4.190 4.320 0.001 0.000 0.214 112 A C 1.796 179.273 177.584 -0.178 0.000 1.160 112 A CA 1.164 53.127 52.037 -0.124 0.000 0.725 112 A CB -0.536 18.376 19.000 -0.147 0.000 0.784 112 A HN 0.257 nan 8.150 nan 0.000 0.472 113 N N -0.558 118.029 118.700 -0.187 0.000 2.368 113 N HA -0.058 4.683 4.740 0.001 0.000 0.178 113 N C 1.205 176.655 175.510 -0.101 0.000 1.021 113 N CA 0.516 53.459 53.050 -0.178 0.000 0.875 113 N CB 0.002 38.382 38.487 -0.179 0.000 1.020 113 N HN 0.385 nan 8.380 nan 0.000 0.433 114 N N 1.340 119.995 118.700 -0.074 0.000 2.309 114 N HA -0.117 4.624 4.740 0.001 0.000 0.182 114 N C 1.689 177.170 175.510 -0.049 0.000 1.018 114 N CA 0.494 53.514 53.050 -0.051 0.000 0.876 114 N CB -0.104 38.361 38.487 -0.036 0.000 0.972 114 N HN 0.234 nan 8.380 nan 0.000 0.434 115 L N 0.797 121.988 121.223 -0.054 0.000 2.141 115 L HA -0.038 4.302 4.340 0.001 0.000 0.209 115 L C 1.892 178.735 176.870 -0.045 0.000 1.094 115 L CA 0.980 55.794 54.840 -0.044 0.000 0.763 115 L CB -0.019 42.012 42.059 -0.046 0.000 0.908 115 L HN -0.146 nan 8.230 nan 0.000 0.437 116 V N -0.522 119.357 119.914 -0.058 0.000 2.535 116 V HA -0.077 4.043 4.120 0.001 0.000 0.246 116 V C 2.650 178.718 176.094 -0.043 0.000 1.045 116 V CA 1.094 63.365 62.300 -0.049 0.000 1.058 116 V CB -0.863 30.922 31.823 -0.064 0.000 0.689 116 V HN 0.544 nan 8.190 nan 0.000 0.461 117 A N 0.545 123.333 122.820 -0.053 0.000 1.842 117 A HA -0.343 3.977 4.320 0.001 0.000 0.217 117 A C 2.207 179.752 177.584 -0.065 0.000 1.206 117 A CA 2.257 54.257 52.037 -0.060 0.000 0.630 117 A CB -0.982 17.983 19.000 -0.058 0.000 0.839 117 A HN 0.546 nan 8.150 nan 0.000 0.447 118 D N -0.038 120.330 120.400 -0.054 0.000 2.149 118 D HA -0.118 4.523 4.640 0.001 0.000 0.198 118 D C 2.101 178.382 176.300 -0.032 0.000 0.990 118 D CA 1.564 55.535 54.000 -0.048 0.000 0.839 118 D CB -0.238 40.541 40.800 -0.035 0.000 0.948 118 D HN 0.333 nan 8.370 nan 0.000 0.460 119 A N 1.440 124.247 122.820 -0.021 0.000 1.892 119 A HA -0.169 4.151 4.320 0.001 0.000 0.218 119 A C 1.663 179.263 177.584 0.026 0.000 1.188 119 A CA 1.013 53.049 52.037 -0.001 0.000 0.631 119 A CB -0.243 18.754 19.000 -0.004 0.000 0.822 119 A HN 0.149 nan 8.150 nan 0.000 0.447 123 K N -0.042 120.452 120.400 0.155 0.000 2.505 123 K HA 0.094 4.414 4.320 0.001 0.000 0.192 123 K C 0.278 177.032 176.600 0.257 0.000 1.025 123 K CA 0.338 56.730 56.287 0.175 0.000 1.086 123 K CB 0.175 32.764 32.500 0.150 0.000 0.840 123 K HN 0.101 nan 8.250 nan 0.000 0.514 124 Y N -0.480 119.816 120.300 -0.006 0.000 2.259 124 Y HA 0.200 4.750 4.550 0.000 0.000 0.285 124 Y C 2.258 178.155 175.900 -0.005 0.000 1.130 124 Y CA 0.389 58.485 58.100 -0.005 0.000 1.144 124 Y CB -0.919 37.538 38.460 -0.005 0.000 1.093 124 Y HN 0.045 nan 8.280 nan 0.000 0.507 125 A N 0.183 123.118 122.820 0.191 0.000 2.104 125 A HA -0.197 4.123 4.320 0.001 0.000 0.223 125 A C 1.754 179.376 177.584 0.064 0.000 1.164 125 A CA 2.029 54.122 52.037 0.094 0.000 0.659 125 A CB -0.858 18.174 19.000 0.054 0.000 0.808 125 A HN 0.406 nan 8.150 nan 0.000 0.465 126 I N -1.563 119.047 120.570 0.066 0.000 3.968 126 I HA 0.074 4.245 4.170 0.001 0.000 0.328 126 I C 1.890 178.023 176.117 0.027 0.000 1.290 126 I CA 0.767 62.090 61.300 0.039 0.000 1.163 126 I CB -0.637 37.383 38.000 0.034 0.000 1.024 126 I HN 0.521 nan 8.210 nan 0.000 0.413 127 E N 0.825 121.042 120.200 0.029 0.000 2.364 127 E HA 0.050 4.400 4.350 0.001 0.000 0.196 127 E C 2.209 178.804 176.600 -0.009 0.000 0.990 127 E CA 0.132 56.529 56.400 -0.005 0.000 0.886 127 E CB 0.783 30.457 29.700 -0.043 0.000 0.866 127 E HN 0.365 nan 8.360 nan 0.000 0.493 128 I N 0.586 121.165 120.570 0.014 0.000 2.400 128 I HA -0.150 4.021 4.170 0.001 0.000 0.248 128 I C 2.214 178.339 176.117 0.014 0.000 1.109 128 I CA 0.311 61.620 61.300 0.014 0.000 1.425 128 I CB 0.156 38.181 38.000 0.042 0.000 1.094 128 I HN 0.183 nan 8.210 nan 0.000 0.425 129 L N 1.504 122.740 121.223 0.021 0.000 2.012 129 L HA -0.290 4.050 4.340 0.001 0.000 0.210 129 L C 2.227 179.101 176.870 0.008 0.000 1.073 129 L CA 2.150 57.000 54.840 0.015 0.000 0.748 129 L CB -1.211 40.858 42.059 0.017 0.000 0.891 129 L HN 0.339 nan 8.230 nan 0.000 0.431 130 N N 0.027 118.731 118.700 0.006 0.000 2.364 130 N HA -0.202 4.538 4.740 0.001 0.000 0.183 130 N C 1.275 176.784 175.510 -0.003 0.000 1.022 130 N CA 1.220 54.270 53.050 0.001 0.000 0.883 130 N CB 0.014 38.500 38.487 -0.002 0.000 0.965 130 N HN 0.527 nan 8.380 nan 0.000 0.438 131 K N -0.103 120.295 120.400 -0.004 0.000 2.372 131 K HA 0.143 4.463 4.320 0.001 0.000 0.200 131 K C 1.505 178.103 176.600 -0.002 0.000 1.022 131 K CA -0.305 55.978 56.287 -0.007 0.000 1.125 131 K CB 0.712 33.204 32.500 -0.013 0.000 0.855 131 K HN 0.017 nan 8.250 nan 0.000 0.524 132 R N 0.993 121.494 120.500 0.002 0.000 2.237 132 R HA 0.136 4.477 4.340 0.001 0.000 0.195 132 R C 1.449 177.751 176.300 0.002 0.000 0.956 132 R CA 0.471 56.573 56.100 0.003 0.000 1.029 132 R CB 0.223 30.527 30.300 0.007 0.000 0.972 132 R HN 0.169 nan 8.270 nan 0.000 0.493 133 L N 0.116 121.340 121.223 0.002 0.000 2.418 133 L HA 0.051 4.392 4.340 0.001 0.000 0.218 133 L C 1.887 178.756 176.870 -0.000 0.000 1.125 133 L CA 0.804 55.644 54.840 0.001 0.000 0.835 133 L CB -0.182 41.878 42.059 0.001 0.000 0.953 133 L HN 0.054 nan 8.230 nan 0.000 0.454 134 T N 0.003 114.556 114.554 -0.002 0.000 2.770 134 T HA -0.133 4.218 4.350 0.001 0.000 0.258 134 T C 1.598 176.297 174.700 -0.002 0.000 1.039 134 T CA 1.371 63.469 62.100 -0.003 0.000 1.143 134 T CB -0.124 68.741 68.868 -0.005 0.000 0.866 134 T HN 0.521 nan 8.240 nan 0.000 0.428 135 E N 1.343 121.542 120.200 -0.002 0.000 2.472 135 E HA -0.134 4.216 4.350 0.001 0.000 0.200 135 E C 1.990 178.590 176.600 -0.000 0.000 1.046 135 E CA 0.648 57.047 56.400 -0.002 0.000 0.871 135 E CB -0.121 29.578 29.700 -0.001 0.000 0.806 135 E HN 0.466 nan 8.360 nan 0.000 0.533 136 Q N 0.492 120.292 119.800 -0.000 0.000 2.352 136 Q HA 0.112 4.453 4.340 0.001 0.000 0.212 136 Q C 1.885 177.885 176.000 -0.000 0.000 0.888 136 Q CA -0.125 55.678 55.803 0.000 0.000 0.934 136 Q CB 0.373 29.111 28.738 0.001 0.000 1.093 136 Q HN 0.415 nan 8.270 nan 0.000 0.523 137 L N 0.153 121.376 121.223 -0.001 0.000 2.270 137 L HA 0.033 4.374 4.340 0.001 0.000 0.210 137 L C 2.219 179.088 176.870 -0.001 0.000 1.104 137 L CA 0.510 55.349 54.840 -0.001 0.000 0.804 137 L CB -0.035 42.023 42.059 -0.001 0.000 0.937 137 L HN 0.116 nan 8.230 nan 0.000 0.450 138 R N -0.031 120.469 120.500 -0.001 0.000 2.280 138 R HA -0.092 4.248 4.340 0.001 0.000 0.207 138 R C 0.971 177.270 176.300 -0.001 0.000 1.043 138 R CA 0.675 56.774 56.100 -0.001 0.000 1.006 138 R CB 0.075 30.374 30.300 -0.002 0.000 0.885 138 R HN 0.430 nan 8.270 nan 0.000 0.467 139 E N -0.376 119.823 120.200 -0.000 0.000 2.465 139 E HA 0.047 4.397 4.350 0.001 0.000 0.195 139 E C 0.567 177.167 176.600 -0.000 0.000 1.028 139 E CA 0.160 56.560 56.400 -0.000 0.000 0.899 139 E CB 0.625 30.325 29.700 0.000 0.000 1.032 139 E HN 0.148 nan 8.360 nan 0.000 0.468 140 K N -0.269 120.131 120.400 -0.000 0.000 2.603 140 K HA 0.104 4.424 4.320 0.001 0.000 0.216 140 K C -0.011 176.588 176.600 -0.000 0.000 1.562 140 K CA -0.175 56.111 56.287 -0.000 0.000 1.012 140 K CB 1.105 33.605 32.500 -0.000 0.000 1.280 140 K HN -0.042 nan 8.250 nan 0.000 0.620 144 L N -0.910 120.313 121.223 -0.000 0.000 2.803 144 L HA 0.234 4.575 4.340 0.001 0.000 0.246 144 L C 1.218 178.088 176.870 -0.001 0.000 1.100 144 L CA 0.188 55.028 54.840 -0.000 0.000 0.919 144 L CB 0.503 42.562 42.059 -0.001 0.000 1.285 144 L HN 0.177 nan 8.230 nan 0.000 0.522 145 D N -0.088 120.311 120.400 -0.001 0.000 2.347 145 D HA -0.043 4.598 4.640 0.001 0.000 0.213 145 D C 1.518 177.818 176.300 -0.000 0.000 0.985 145 D CA 1.068 55.067 54.000 -0.001 0.000 0.879 145 D CB 0.604 41.404 40.800 -0.001 0.000 0.919 145 D HN 0.215 nan 8.370 nan 0.000 0.526 146 T N 0.400 114.954 114.554 -0.000 0.000 2.978 146 T HA 0.069 4.420 4.350 0.001 0.000 0.248 146 T C 1.504 176.203 174.700 -0.000 0.000 1.018 146 T CA -0.376 61.724 62.100 -0.000 0.000 1.026 146 T CB 0.619 69.487 68.868 -0.000 0.000 1.032 146 T HN 0.021 nan 8.240 nan 0.000 0.485 147 L N 2.191 123.414 121.223 -0.000 0.000 2.622 147 L HA 0.130 4.470 4.340 0.001 0.000 0.233 147 L C 1.045 177.915 176.870 -0.000 0.000 1.156 147 L CA 1.300 56.140 54.840 -0.000 0.000 0.866 147 L CB -0.963 41.096 42.059 -0.000 0.000 0.980 147 L HN 0.243 nan 8.230 nan 0.000 0.448 148 T N -1.076 113.478 114.554 -0.000 0.000 3.010 148 T HA 0.027 4.377 4.350 0.001 0.000 0.257 148 T C 1.475 176.175 174.700 -0.000 0.000 1.020 148 T CA -0.165 61.934 62.100 -0.000 0.000 0.938 148 T CB 0.576 69.444 68.868 -0.000 0.000 1.049 148 T HN 0.150 nan 8.240 nan 0.000 0.522 149 L N 0.908 122.131 121.223 -0.000 0.000 2.341 149 L HA 0.290 4.630 4.340 0.001 0.000 0.214 149 L C 2.123 178.993 176.870 -0.000 0.000 1.115 149 L CA 1.608 56.448 54.840 -0.000 0.000 0.820 149 L CB -0.256 41.803 42.059 -0.000 0.000 0.944 149 L HN 0.102 nan 8.230 nan 0.000 0.452 150 Q N -0.924 118.876 119.800 -0.000 0.000 2.226 150 Q HA 0.128 4.469 4.340 0.001 0.000 0.199 150 Q C 0.699 176.699 176.000 -0.000 0.000 0.945 150 Q CA 0.314 56.117 55.803 -0.000 0.000 0.861 150 Q CB 0.297 29.035 28.738 -0.000 0.000 0.953 150 Q HN 0.436 nan 8.270 nan 0.000 0.490 151 L N 0.000 121.223 121.223 -0.000 0.000 2.949 151 L HA 0.000 4.340 4.340 0.001 0.000 0.249 151 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 151 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502