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 3eqe_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHXELYECIQ DIFGGLKNPS VKDLATSLKQ IPNAAKLSQP YIKEPDQYAY DATA SEQUENCE GRNAIYRNNE LEIIVINIPP NKETTVHDHG QSIGCAXVLE GKLLNSIYRS DATA SEQUENCE TGEHAELSNS YFVHEGECLI STKGLIHKXS NPTSERXVSL HVYSPPLEDX DATA SEQUENCE TVFEEQ 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.609 174.600 0.015 0.000 1.055 -1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 -1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 L N 1.113 122.374 121.223 0.064 0.000 1.944 3 L HA -0.202 4.138 4.340 0.000 0.000 0.218 3 L C 2.128 178.911 176.870 -0.145 0.000 1.075 3 L CA 1.907 56.708 54.840 -0.065 0.000 0.767 3 L CB -0.532 41.439 42.059 -0.148 0.000 0.890 3 L HN 0.672 nan 8.230 nan 0.000 0.434 4 Y N 0.189 120.469 120.300 -0.034 0.000 2.298 4 Y HA -0.317 4.233 4.550 0.000 0.000 0.287 4 Y C 2.563 178.435 175.900 -0.047 0.000 1.164 4 Y CA 1.751 59.810 58.100 -0.070 0.000 1.229 4 Y CB -0.349 38.100 38.460 -0.019 0.000 0.977 4 Y HN 0.360 nan 8.280 nan 0.000 0.538 5 E N -1.041 119.233 120.200 0.122 0.000 2.106 5 E HA -0.172 4.178 4.350 0.000 0.000 0.192 5 E C 2.071 178.688 176.600 0.029 0.000 0.984 5 E CA 1.462 57.907 56.400 0.076 0.000 0.806 5 E CB -0.184 29.558 29.700 0.070 0.000 0.750 5 E HN 0.438 nan 8.360 nan 0.000 0.458 6 C N -0.025 119.281 119.300 0.008 0.000 2.466 6 C HA 0.011 4.471 4.460 0.000 0.000 0.278 6 C C 2.437 177.431 174.990 0.007 0.000 1.288 6 C CA 0.093 59.111 59.018 0.000 0.000 1.722 6 C CB -0.737 27.004 27.740 0.002 0.000 2.017 6 C HN 0.464 nan 8.230 nan 0.000 0.488 7 I N 1.198 121.747 120.570 -0.035 0.000 2.179 7 I HA -0.265 3.905 4.170 0.000 0.000 0.242 7 I C 3.193 179.250 176.117 -0.101 0.000 1.088 7 I CA 2.217 63.482 61.300 -0.058 0.000 1.357 7 I CB -1.068 36.677 38.000 -0.425 0.000 1.051 7 I HN 0.479 nan 8.210 nan 0.000 0.409 8 Q N 0.413 120.145 119.800 -0.115 0.000 2.084 8 Q HA -0.327 4.013 4.340 0.000 0.000 0.202 8 Q C 1.784 177.788 176.000 0.007 0.000 0.978 8 Q CA 2.295 58.082 55.803 -0.027 0.000 0.844 8 Q CB -1.231 27.534 28.738 0.046 0.000 0.898 8 Q HN 0.593 nan 8.270 nan 0.000 0.426 9 D N -1.102 119.295 120.400 -0.005 0.000 2.264 9 D HA 0.001 4.641 4.640 0.000 0.000 0.208 9 D C 1.531 177.795 176.300 -0.060 0.000 0.966 9 D CA 1.225 55.214 54.000 -0.018 0.000 0.864 9 D CB 0.090 40.880 40.800 -0.016 0.000 0.933 9 D HN 0.648 nan 8.370 nan 0.000 0.499 10 I N -1.728 118.784 120.570 -0.096 0.000 3.443 10 I HA 0.025 4.195 4.170 0.000 0.000 0.277 10 I C 0.891 176.791 176.117 -0.362 0.000 1.169 10 I CA 0.067 61.206 61.300 -0.269 0.000 1.419 10 I CB 0.126 37.869 38.000 -0.429 0.000 1.331 10 I HN -0.093 nan 8.210 nan 0.000 0.458 11 F N 0.924 120.825 119.950 -0.082 0.000 2.698 11 F HA 0.222 4.749 4.527 -0.000 0.000 0.295 11 F C 2.381 178.199 175.800 0.029 0.000 1.124 11 F CA 0.592 58.567 58.000 -0.042 0.000 1.426 11 F CB -0.571 38.378 39.000 -0.085 0.000 1.120 11 F HN -0.045 nan 8.300 nan 0.000 0.583 12 G N -0.013 108.887 108.800 0.166 0.000 2.432 12 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 12 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 12 G C 1.877 176.858 174.900 0.135 0.000 1.135 12 G CA 0.854 46.069 45.100 0.192 0.000 0.767 12 G HN 0.462 nan 8.290 nan 0.000 0.550 13 G N -0.185 108.660 108.800 0.075 0.000 3.189 13 G HA2 0.379 4.339 3.960 0.000 0.000 0.225 13 G HA3 0.379 4.339 3.960 0.000 0.000 0.225 13 G C 0.494 175.421 174.900 0.046 0.000 1.159 13 G CA -0.547 44.584 45.100 0.052 0.000 0.763 13 G HN 0.329 nan 8.290 nan 0.000 0.549 14 L N 0.870 122.132 121.223 0.065 0.000 2.416 14 L HA 0.367 4.707 4.340 0.000 0.000 0.272 14 L C 0.154 177.064 176.870 0.067 0.000 1.161 14 L CA -0.121 54.754 54.840 0.057 0.000 0.845 14 L CB 0.995 43.103 42.059 0.081 0.000 1.119 14 L HN -0.128 nan 8.230 nan 0.000 0.464 15 K N 3.677 124.106 120.400 0.048 0.000 2.545 15 K HA 0.191 4.511 4.320 0.000 0.000 0.252 15 K C -0.687 175.937 176.600 0.040 0.000 0.948 15 K CA -0.594 55.720 56.287 0.044 0.000 0.827 15 K CB 1.224 33.744 32.500 0.033 0.000 1.128 15 K HN 0.563 nan 8.250 nan 0.000 0.429 16 N N 2.370 121.097 118.700 0.046 0.000 2.688 16 N HA -0.157 4.583 4.740 0.000 0.000 0.258 16 N C -2.261 173.273 175.510 0.039 0.000 1.016 16 N CA 0.497 53.572 53.050 0.042 0.000 0.747 16 N CB -0.861 37.645 38.487 0.032 0.000 0.895 16 N HN 0.503 nan 8.380 nan 0.000 0.543 17 P HA 0.170 nan 4.420 nan 0.000 0.274 17 P C 0.098 177.420 177.300 0.038 0.000 1.231 17 P CA -0.233 62.891 63.100 0.041 0.000 0.790 17 P CB 0.934 32.668 31.700 0.058 0.000 0.951 18 S N -0.093 115.622 115.700 0.026 0.000 2.713 18 S HA 0.211 4.681 4.470 0.000 0.000 0.283 18 S C 1.515 176.127 174.600 0.021 0.000 1.161 18 S CA -0.291 57.922 58.200 0.022 0.000 0.999 18 S CB 0.550 63.758 63.200 0.013 0.000 1.039 18 S HN 0.356 nan 8.310 nan 0.000 0.548 19 V N -0.668 119.256 119.914 0.017 0.000 2.546 19 V HA -0.194 3.926 4.120 0.000 0.000 0.254 19 V C 2.112 178.209 176.094 0.005 0.000 1.076 19 V CA 1.707 64.013 62.300 0.010 0.000 1.087 19 V CB -1.448 30.380 31.823 0.007 0.000 0.674 19 V HN 0.924 nan 8.190 nan 0.000 0.470 20 K N 0.072 120.474 120.400 0.003 0.000 2.262 20 K HA 0.003 4.323 4.320 0.000 0.000 0.200 20 K C 1.521 178.116 176.600 -0.008 0.000 1.049 20 K CA 1.105 57.390 56.287 -0.004 0.000 0.979 20 K CB -0.575 31.920 32.500 -0.008 0.000 0.773 20 K HN 0.442 nan 8.250 nan 0.000 0.474 21 D N 1.792 122.189 120.400 -0.004 0.000 2.117 21 D HA -0.049 4.591 4.640 0.000 0.000 0.198 21 D C 2.169 178.460 176.300 -0.015 0.000 0.982 21 D CA 0.910 54.900 54.000 -0.016 0.000 0.828 21 D CB 0.022 40.819 40.800 -0.005 0.000 0.967 21 D HN 0.138 nan 8.370 nan 0.000 0.464 22 L N 0.841 122.079 121.223 0.025 0.000 2.056 22 L HA -0.123 4.217 4.340 0.000 0.000 0.207 22 L C 2.657 179.565 176.870 0.063 0.000 1.078 22 L CA 0.974 55.862 54.840 0.080 0.000 0.749 22 L CB -0.430 41.677 42.059 0.079 0.000 0.901 22 L HN -0.042 nan 8.230 nan 0.000 0.433 23 A N 0.333 123.165 122.820 0.020 0.000 1.898 23 A HA -0.208 4.112 4.320 0.000 0.000 0.216 23 A C 2.445 180.028 177.584 -0.002 0.000 1.181 23 A CA 2.224 54.267 52.037 0.009 0.000 0.620 23 A CB -0.922 18.077 19.000 -0.002 0.000 0.819 23 A HN 0.521 nan 8.150 nan 0.000 0.442 24 T N -1.901 112.638 114.554 -0.024 0.000 2.951 24 T HA -0.095 4.255 4.350 0.000 0.000 0.268 24 T C 1.927 176.577 174.700 -0.084 0.000 1.073 24 T CA 1.695 63.768 62.100 -0.045 0.000 1.134 24 T CB -0.629 68.209 68.868 -0.050 0.000 0.884 24 T HN 0.546 nan 8.240 nan 0.000 0.479 25 S N 1.773 117.394 115.700 -0.132 0.000 2.406 25 S HA 0.150 4.620 4.470 0.000 0.000 0.228 25 S C 2.009 176.497 174.600 -0.187 0.000 1.020 25 S CA 0.435 58.445 58.200 -0.317 0.000 0.965 25 S CB -0.777 62.022 63.200 -0.667 0.000 0.798 25 S HN 0.442 nan 8.310 nan 0.000 0.488 26 L N 1.128 122.394 121.223 0.073 0.000 2.093 26 L HA 0.005 4.345 4.340 0.000 0.000 0.208 26 L C 2.455 179.368 176.870 0.070 0.000 1.085 26 L CA 1.214 56.174 54.840 0.199 0.000 0.755 26 L CB -0.386 41.763 42.059 0.150 0.000 0.904 26 L HN 0.259 nan 8.230 nan 0.000 0.435 27 K N -0.254 120.157 120.400 0.019 0.000 2.442 27 K HA -0.130 4.190 4.320 0.000 0.000 0.198 27 K C 1.686 178.278 176.600 -0.013 0.000 1.042 27 K CA 0.636 56.924 56.287 0.002 0.000 0.958 27 K CB 0.002 32.497 32.500 -0.007 0.000 0.766 27 K HN 0.446 nan 8.250 nan 0.000 0.474 28 Q N 0.371 120.149 119.800 -0.037 0.000 2.403 28 Q HA 0.113 4.453 4.340 0.000 0.000 0.203 28 Q C 0.113 176.096 176.000 -0.029 0.000 0.932 28 Q CA 0.193 55.965 55.803 -0.053 0.000 0.945 28 Q CB 0.237 28.910 28.738 -0.107 0.000 1.045 28 Q HN 0.322 nan 8.270 nan 0.000 0.511 29 I N 2.666 123.238 120.570 0.004 0.000 2.441 29 I HA 0.141 4.311 4.170 0.000 0.000 0.287 29 I C -2.151 173.974 176.117 0.013 0.000 1.049 29 I CA -2.176 59.136 61.300 0.021 0.000 1.381 29 I CB 0.834 38.867 38.000 0.054 0.000 1.409 29 I HN -0.205 nan 8.210 nan 0.000 0.523 30 P HA 0.105 nan 4.420 nan 0.000 0.275 30 P C -0.506 176.803 177.300 0.015 0.000 1.276 30 P CA -0.228 62.877 63.100 0.009 0.000 0.782 30 P CB 0.017 31.721 31.700 0.007 0.000 0.851 31 N N 2.680 121.389 118.700 0.015 0.000 2.698 31 N HA -0.290 4.450 4.740 0.000 0.000 0.258 31 N C 0.760 176.283 175.510 0.023 0.000 0.978 31 N CA 0.926 53.987 53.050 0.018 0.000 0.777 31 N CB -1.831 36.666 38.487 0.016 0.000 0.907 31 N HN 0.379 nan 8.380 nan 0.000 0.543 32 A N -0.029 122.805 122.820 0.024 0.000 2.009 32 A HA -0.041 4.279 4.320 0.000 0.000 0.222 32 A C 2.548 180.152 177.584 0.033 0.000 1.175 32 A CA 2.525 54.578 52.037 0.027 0.000 0.651 32 A CB -1.162 17.856 19.000 0.029 0.000 0.815 32 A HN 1.225 nan 8.150 nan 0.000 0.459 33 A N -0.456 122.383 122.820 0.032 0.000 1.892 33 A HA -0.233 4.087 4.320 0.000 0.000 0.218 33 A C 2.164 179.769 177.584 0.035 0.000 1.188 33 A CA 2.162 54.220 52.037 0.035 0.000 0.631 33 A CB -0.450 18.568 19.000 0.030 0.000 0.822 33 A HN 0.594 nan 8.150 nan 0.000 0.447 34 K N -0.464 119.954 120.400 0.030 0.000 2.062 34 K HA 0.042 4.362 4.320 0.000 0.000 0.205 34 K C 1.901 178.522 176.600 0.036 0.000 1.051 34 K CA 0.969 57.272 56.287 0.026 0.000 0.941 34 K CB -0.253 32.259 32.500 0.020 0.000 0.719 34 K HN 0.486 nan 8.250 nan 0.000 0.440 35 L N 0.705 121.956 121.223 0.047 0.000 2.131 35 L HA -0.148 4.192 4.340 0.000 0.000 0.210 35 L C 2.382 179.333 176.870 0.135 0.000 1.092 35 L CA 0.959 55.844 54.840 0.074 0.000 0.759 35 L CB -0.368 41.721 42.059 0.051 0.000 0.903 35 L HN 0.168 nan 8.230 nan 0.000 0.435 36 S N -0.943 114.824 115.700 0.111 0.000 2.368 36 S HA -0.159 4.311 4.470 0.000 0.000 0.225 36 S C 0.899 175.615 174.600 0.194 0.000 1.030 36 S CA 0.961 59.263 58.200 0.170 0.000 0.999 36 S CB -0.207 63.050 63.200 0.095 0.000 0.844 36 S HN 0.429 nan 8.310 nan 0.000 0.459 37 Q N 1.643 121.483 119.800 0.066 0.000 2.352 37 Q HA 0.167 4.507 4.340 0.000 0.000 0.260 37 Q C -2.397 173.519 176.000 -0.140 0.000 0.976 37 Q CA -1.421 54.368 55.803 -0.023 0.000 0.881 37 Q CB 0.472 29.200 28.738 -0.017 0.000 1.235 37 Q HN 0.158 nan 8.270 nan 0.000 0.419 38 P HA 0.105 nan 4.420 nan 0.000 0.203 38 P C -1.166 175.872 177.300 -0.437 0.000 1.874 38 P CA -0.008 62.906 63.100 -0.311 0.000 1.058 38 P CB 0.016 31.562 31.700 -0.258 0.000 1.848 39 Y N -0.287 120.030 120.300 0.028 0.000 2.481 39 Y HA 0.316 4.866 4.550 0.000 0.000 0.247 39 Y C 1.375 177.296 175.900 0.036 0.000 1.151 39 Y CA -0.505 57.618 58.100 0.038 0.000 1.238 39 Y CB 0.244 38.716 38.460 0.020 0.000 1.179 39 Y HN 0.049 nan 8.280 nan 0.000 0.524 40 I N 1.830 122.473 120.570 0.121 0.000 2.588 40 I HA 0.067 4.237 4.170 0.000 0.000 0.283 40 I C -0.076 176.084 176.117 0.070 0.000 1.119 40 I CA 0.399 61.755 61.300 0.092 0.000 1.419 40 I CB 0.675 38.712 38.000 0.063 0.000 1.394 40 I HN 0.028 nan 8.210 nan 0.000 0.562 41 K N 4.612 125.056 120.400 0.073 0.000 2.400 41 K HA 0.448 4.768 4.320 0.000 0.000 0.246 41 K C -0.910 175.719 176.600 0.049 0.000 0.995 41 K CA -0.949 55.370 56.287 0.055 0.000 0.840 41 K CB 1.737 34.271 32.500 0.056 0.000 1.293 41 K HN 0.332 nan 8.250 nan 0.000 0.445 42 E N 1.424 121.643 120.200 0.032 0.000 2.319 42 E HA 0.234 4.584 4.350 0.000 0.000 0.268 42 E C -2.414 174.197 176.600 0.019 0.000 1.050 42 E CA -2.354 54.064 56.400 0.029 0.000 0.878 42 E CB 0.253 29.964 29.700 0.018 0.000 1.066 42 E HN 0.245 nan 8.360 nan 0.000 0.406 43 P HA -0.050 nan 4.420 nan 0.000 0.260 43 P C 0.008 177.289 177.300 -0.031 0.000 1.185 43 P CA 0.638 63.739 63.100 0.001 0.000 0.763 43 P CB 0.627 32.344 31.700 0.028 0.000 0.776 44 D N 2.240 122.596 120.400 -0.072 0.000 2.855 44 D HA -0.022 4.618 4.640 0.000 0.000 0.257 44 D C 1.288 177.495 176.300 -0.155 0.000 1.542 44 D CA 0.776 54.717 54.000 -0.097 0.000 1.164 44 D CB 0.141 40.880 40.800 -0.101 0.000 1.004 44 D HN 0.146 nan 8.370 nan 0.000 0.293 45 Q N -0.555 119.080 119.800 -0.275 0.000 2.123 45 Q HA 0.025 4.365 4.340 0.000 0.000 0.199 45 Q C 0.296 176.051 176.000 -0.407 0.000 0.966 45 Q CA 1.051 56.614 55.803 -0.400 0.000 0.845 45 Q CB -0.320 28.032 28.738 -0.643 0.000 0.907 45 Q HN 0.338 nan 8.270 nan 0.000 0.439 46 Y N -0.849 119.304 120.300 -0.245 0.000 2.418 46 Y HA 0.471 5.021 4.550 0.000 0.000 0.327 46 Y C 1.296 177.075 175.900 -0.203 0.000 1.309 46 Y CA -0.652 57.254 58.100 -0.323 0.000 1.423 46 Y CB 0.225 38.191 38.460 -0.823 0.000 1.423 46 Y HN -0.056 nan 8.280 nan 0.000 0.532 47 A N -0.203 122.690 122.820 0.122 0.000 2.167 47 A HA 0.062 4.382 4.320 0.000 0.000 0.214 47 A C -0.308 177.401 177.584 0.208 0.000 1.151 47 A CA 0.711 52.844 52.037 0.160 0.000 0.735 47 A CB -0.995 18.131 19.000 0.210 0.000 0.802 47 A HN 0.603 nan 8.150 nan 0.000 0.467 48 Y N -3.450 116.908 120.300 0.098 0.000 2.570 48 Y HA 0.712 5.262 4.550 0.000 0.000 0.345 48 Y C 0.333 176.288 175.900 0.092 0.000 1.014 48 Y CA -2.027 56.110 58.100 0.062 0.000 1.063 48 Y CB 0.325 38.791 38.460 0.009 0.000 1.272 48 Y HN 0.012 nan 8.280 nan 0.000 0.477 49 G N 2.178 111.073 108.800 0.158 0.000 2.380 49 G HA2 0.453 4.413 3.960 0.000 0.000 0.262 49 G HA3 0.453 4.413 3.960 0.000 0.000 0.262 49 G C -0.928 174.045 174.900 0.123 0.000 1.243 49 G CA -0.830 44.323 45.100 0.088 0.000 0.865 49 G HN 0.797 nan 8.290 nan 0.000 0.513 50 R N 1.906 122.446 120.500 0.067 0.000 2.514 50 R HA 0.274 4.614 4.340 0.000 0.000 0.296 50 R C -1.448 174.902 176.300 0.085 0.000 1.012 50 R CA -0.627 55.530 56.100 0.095 0.000 0.897 50 R CB 1.221 31.571 30.300 0.084 0.000 1.184 50 R HN 0.676 nan 8.270 nan 0.000 0.440 51 N N 2.846 121.600 118.700 0.091 0.000 2.519 51 N HA 0.291 5.031 4.740 0.000 0.000 0.286 51 N C -1.280 174.284 175.510 0.090 0.000 1.079 51 N CA -0.326 52.781 53.050 0.094 0.000 0.878 51 N CB 1.776 40.334 38.487 0.120 0.000 1.375 51 N HN 0.654 nan 8.380 nan 0.000 0.514 52 A N 3.684 126.555 122.820 0.084 0.000 2.454 52 A HA 0.270 4.590 4.320 0.000 0.000 0.260 52 A C 1.029 178.666 177.584 0.089 0.000 1.106 52 A CA -0.243 51.843 52.037 0.081 0.000 0.780 52 A CB -0.355 18.686 19.000 0.068 0.000 1.044 52 A HN 0.834 nan 8.150 nan 0.000 0.498 53 I N -0.837 119.786 120.570 0.088 0.000 4.439 53 I HA 0.528 4.698 4.170 0.000 0.000 0.331 53 I C -0.313 175.985 176.117 0.301 0.000 1.345 53 I CA -0.256 61.124 61.300 0.134 0.000 1.193 53 I CB 0.297 38.251 38.000 -0.077 0.000 1.221 53 I HN 0.527 nan 8.210 nan 0.000 0.429 54 Y N 1.688 122.021 120.300 0.055 0.000 2.592 54 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 54 Y C -1.461 174.457 175.900 0.030 0.000 1.136 54 Y CA -1.105 57.037 58.100 0.070 0.000 1.042 54 Y CB 1.355 39.829 38.460 0.024 0.000 1.325 54 Y HN 0.125 nan 8.280 nan 0.000 0.457 55 R N 4.347 124.363 120.500 -0.806 0.000 2.664 55 R HA 0.390 4.730 4.340 0.000 0.000 0.260 55 R C -1.972 173.995 176.300 -0.555 0.000 1.062 55 R CA -0.029 55.789 56.100 -0.471 0.000 0.902 55 R CB 1.639 31.821 30.300 -0.197 0.000 1.258 55 R HN 1.113 nan 8.270 nan 0.000 0.465 56 N N 0.544 119.084 118.700 -0.266 0.000 3.587 56 N HA 0.156 4.896 4.740 0.000 0.000 0.339 56 N C -0.180 175.301 175.510 -0.048 0.000 1.636 56 N CA -0.744 52.217 53.050 -0.148 0.000 0.788 56 N CB 0.231 38.670 38.487 -0.079 0.000 2.205 56 N HN 0.556 nan 8.380 nan 0.000 0.600 57 N N -0.206 118.489 118.700 -0.007 0.000 2.424 57 N HA -0.045 4.695 4.740 0.000 0.000 0.178 57 N C 0.818 176.348 175.510 0.034 0.000 1.060 57 N CA 0.953 54.009 53.050 0.010 0.000 0.901 57 N CB 0.009 38.504 38.487 0.013 0.000 0.979 57 N HN 0.479 nan 8.380 nan 0.000 0.451 58 E N 0.348 120.580 120.200 0.053 0.000 2.045 58 E HA 0.207 4.557 4.350 0.000 0.000 0.190 58 E C 0.473 177.132 176.600 0.098 0.000 0.968 58 E CA 0.793 57.241 56.400 0.080 0.000 0.813 58 E CB 0.081 29.842 29.700 0.103 0.000 0.780 58 E HN 0.523 nan 8.360 nan 0.000 0.455 59 L N -2.551 118.742 121.223 0.117 0.000 2.322 59 L HA 0.677 5.017 4.340 0.000 0.000 0.252 59 L C -0.797 176.138 176.870 0.109 0.000 1.055 59 L CA -0.981 53.938 54.840 0.133 0.000 0.849 59 L CB 1.687 43.850 42.059 0.174 0.000 1.446 59 L HN -0.200 nan 8.230 nan 0.000 0.416 60 E N 0.385 120.661 120.200 0.125 0.000 2.290 60 E HA 0.627 4.977 4.350 0.000 0.000 0.274 60 E C -1.835 174.829 176.600 0.106 0.000 0.889 60 E CA -0.590 55.883 56.400 0.122 0.000 0.760 60 E CB 2.205 32.001 29.700 0.161 0.000 1.206 60 E HN 0.689 nan 8.360 nan 0.000 0.419 61 I N 6.470 127.088 120.570 0.080 0.000 2.406 61 I HA 0.432 4.602 4.170 0.000 0.000 0.290 61 I C -0.041 176.096 176.117 0.033 0.000 0.999 61 I CA -0.861 60.424 61.300 -0.026 0.000 1.124 61 I CB 1.181 39.084 38.000 -0.163 0.000 1.289 61 I HN 0.446 nan 8.210 nan 0.000 0.441 62 I N 3.904 124.506 120.570 0.053 0.000 2.785 62 I HA 0.652 4.822 4.170 0.000 0.000 0.302 62 I C -0.923 175.222 176.117 0.047 0.000 1.069 62 I CA -1.036 60.306 61.300 0.070 0.000 1.045 62 I CB 2.205 40.280 38.000 0.124 0.000 1.236 62 I HN 0.097 nan 8.210 nan 0.000 0.429 63 V N 5.754 125.700 119.914 0.053 0.000 2.370 63 V HA 0.486 4.606 4.120 0.000 0.000 0.279 63 V C 0.137 176.273 176.094 0.071 0.000 1.029 63 V CA -0.287 62.057 62.300 0.074 0.000 0.870 63 V CB 1.284 33.167 31.823 0.100 0.000 0.984 63 V HN 0.515 nan 8.190 nan 0.000 0.451 64 I N 4.522 125.132 120.570 0.066 0.000 2.530 64 I HA 0.463 4.633 4.170 0.000 0.000 0.297 64 I C -0.119 176.068 176.117 0.116 0.000 1.011 64 I CA -0.427 60.918 61.300 0.074 0.000 1.107 64 I CB 1.940 39.882 38.000 -0.097 0.000 1.285 64 I HN 0.662 nan 8.210 nan 0.000 0.436 65 N N 7.252 126.044 118.700 0.154 0.000 2.540 65 N HA 0.449 5.189 4.740 0.000 0.000 0.275 65 N C -1.399 174.203 175.510 0.152 0.000 1.053 65 N CA -0.478 52.648 53.050 0.127 0.000 0.876 65 N CB 1.220 39.772 38.487 0.108 0.000 1.284 65 N HN 0.510 nan 8.380 nan 0.000 0.518 66 I N 5.164 125.793 120.570 0.100 0.000 2.307 66 I HA 0.316 4.486 4.170 0.000 0.000 0.287 66 I C -1.895 174.263 176.117 0.069 0.000 1.054 66 I CA -2.012 59.340 61.300 0.088 0.000 1.218 66 I CB 1.158 39.163 38.000 0.009 0.000 1.398 66 I HN 0.302 nan 8.210 nan 0.000 0.475 67 P HA 0.053 nan 4.420 nan 0.000 0.269 67 P C -2.479 174.848 177.300 0.045 0.000 1.217 67 P CA -1.087 62.048 63.100 0.057 0.000 0.783 67 P CB -0.498 31.238 31.700 0.060 0.000 0.898 68 P HA -0.119 nan 4.420 nan 0.000 0.261 68 P C -0.231 177.087 177.300 0.030 0.000 1.173 68 P CA 0.757 63.873 63.100 0.027 0.000 0.760 68 P CB -0.494 31.219 31.700 0.022 0.000 0.783 69 N N -0.171 118.546 118.700 0.028 0.000 2.783 69 N HA -0.142 4.598 4.740 0.000 0.000 0.247 69 N C -0.511 175.019 175.510 0.033 0.000 1.089 69 N CA 1.188 54.255 53.050 0.028 0.000 0.690 69 N CB -0.759 37.744 38.487 0.027 0.000 0.991 69 N HN 0.493 nan 8.380 nan 0.000 0.552 70 K N 0.743 121.163 120.400 0.034 0.000 2.385 70 K HA 0.582 4.902 4.320 0.000 0.000 0.248 70 K C 0.073 176.685 176.600 0.020 0.000 0.955 70 K CA -0.607 55.708 56.287 0.046 0.000 0.816 70 K CB 2.337 34.881 32.500 0.074 0.000 1.250 70 K HN 0.393 nan 8.250 nan 0.000 0.434 71 E N -0.867 119.346 120.200 0.022 0.000 2.429 71 E HA 0.426 4.776 4.350 0.000 0.000 0.276 71 E C -0.517 176.051 176.600 -0.054 0.000 0.953 71 E CA -0.888 55.490 56.400 -0.036 0.000 0.787 71 E CB 1.363 31.052 29.700 -0.017 0.000 1.307 71 E HN 0.543 nan 8.360 nan 0.000 0.458 72 T N -1.408 113.044 114.554 -0.170 0.000 2.867 72 T HA 0.429 4.779 4.350 0.000 0.000 0.286 72 T C 0.786 175.466 174.700 -0.034 0.000 1.022 72 T CA -0.033 61.946 62.100 -0.202 0.000 0.933 72 T CB 0.946 69.584 68.868 -0.383 0.000 1.280 72 T HN 0.685 nan 8.240 nan 0.000 0.566 73 T N -1.522 113.032 114.554 0.000 0.000 2.810 73 T HA 0.519 4.869 4.350 0.000 0.000 0.277 73 T C 0.036 174.814 174.700 0.130 0.000 0.973 73 T CA -0.907 61.219 62.100 0.044 0.000 0.949 73 T CB 0.347 69.229 68.868 0.024 0.000 1.075 73 T HN 0.554 nan 8.240 nan 0.000 0.537 74 V N 3.575 123.507 119.914 0.030 0.000 2.406 74 V HA 0.462 4.582 4.120 0.000 0.000 0.272 74 V C 0.212 176.412 176.094 0.176 0.000 1.043 74 V CA -0.506 61.721 62.300 -0.121 0.000 0.915 74 V CB -0.496 31.073 31.823 -0.423 0.000 0.988 74 V HN 1.161 nan 8.190 nan 0.000 0.466 75 H N 2.493 121.604 119.070 0.068 0.000 2.990 75 H HA 0.692 5.248 4.556 0.000 0.000 0.336 75 H C -1.594 173.725 175.328 -0.015 0.000 1.306 75 H CA -1.123 54.990 56.048 0.107 0.000 1.118 75 H CB 2.088 31.854 29.762 0.006 0.000 1.856 75 H HN 0.645 nan 8.280 nan 0.000 0.538 76 D N -1.320 119.054 120.400 -0.043 0.000 2.414 76 D HA 0.241 4.881 4.640 0.000 0.000 0.241 76 D C -0.750 175.320 176.300 -0.384 0.000 1.008 76 D CA -0.755 53.050 54.000 -0.325 0.000 1.001 76 D CB 1.017 41.812 40.800 -0.008 0.000 1.277 76 D HN 0.687 nan 8.370 nan 0.000 0.538 77 H N 0.014 119.130 119.070 0.077 0.000 2.499 77 H HA 0.512 5.068 4.556 0.000 0.000 0.262 77 H C 1.352 176.694 175.328 0.024 0.000 1.363 77 H CA -0.150 55.930 56.048 0.053 0.000 1.072 77 H CB 0.260 30.066 29.762 0.073 0.000 1.602 77 H HN 0.753 nan 8.280 nan 0.000 0.526 78 G N 1.478 110.313 108.800 0.058 0.000 2.677 78 G HA2 -0.393 3.567 3.960 0.000 0.000 0.321 78 G HA3 -0.393 3.567 3.960 0.000 0.000 0.321 78 G C 1.012 175.950 174.900 0.063 0.000 1.181 78 G CA 0.834 45.960 45.100 0.044 0.000 0.965 78 G HN 0.511 nan 8.290 nan 0.000 0.548 79 Q N 0.079 119.922 119.800 0.072 0.000 2.113 79 Q HA 0.270 4.610 4.340 0.000 0.000 0.225 79 Q C 0.385 176.442 176.000 0.094 0.000 0.786 79 Q CA 0.731 56.578 55.803 0.074 0.000 0.989 79 Q CB 1.322 30.090 28.738 0.051 0.000 1.174 79 Q HN 0.740 nan 8.270 nan 0.000 0.470 80 S N 2.239 118.012 115.700 0.121 0.000 2.480 80 S HA 0.561 5.031 4.470 0.000 0.000 0.286 80 S C 0.617 175.334 174.600 0.194 0.000 1.180 80 S CA -0.904 57.382 58.200 0.142 0.000 1.075 80 S CB 1.175 64.460 63.200 0.141 0.000 0.996 80 S HN 0.343 nan 8.310 nan 0.000 0.487 81 I N 0.114 120.773 120.570 0.148 0.000 3.138 81 I HA 0.817 4.987 4.170 0.000 0.000 0.288 81 I C 0.398 176.566 176.117 0.084 0.000 1.148 81 I CA -0.602 60.765 61.300 0.111 0.000 1.315 81 I CB 0.207 38.246 38.000 0.064 0.000 1.426 81 I HN 0.729 nan 8.210 nan 0.000 0.615 82 G N 1.710 110.466 108.800 -0.074 0.000 2.696 82 G HA2 0.565 4.525 3.960 0.000 0.000 0.295 82 G HA3 0.565 4.525 3.960 0.000 0.000 0.295 82 G C -1.971 172.786 174.900 -0.239 0.000 1.398 82 G CA -0.510 44.429 45.100 -0.268 0.000 0.920 82 G HN 0.921 nan 8.290 nan 0.000 0.492 83 C N 0.286 119.410 119.300 -0.292 0.000 2.888 83 C HA 0.978 5.438 4.460 0.000 0.000 0.308 83 C C 0.177 174.984 174.990 -0.305 0.000 1.213 83 C CA 0.576 59.477 59.018 -0.195 0.000 1.461 83 C CB 0.720 28.401 27.740 -0.099 0.000 1.934 83 C HN 1.470 nan 8.230 nan 0.000 0.474 87 L N 3.704 124.956 121.223 0.048 0.000 2.168 87 L HA 0.449 4.789 4.340 0.000 0.000 0.203 87 L C 0.993 177.888 176.870 0.042 0.000 1.078 87 L CA 1.378 56.245 54.840 0.045 0.000 0.780 87 L CB 0.236 42.325 42.059 0.050 0.000 0.939 87 L HN 0.930 nan 8.230 nan 0.000 0.451 88 E N -0.659 119.566 120.200 0.042 0.000 2.343 88 E HA 0.505 4.855 4.350 0.000 0.000 0.286 88 E C -0.585 176.034 176.600 0.032 0.000 0.915 88 E CA -0.114 56.307 56.400 0.035 0.000 0.784 88 E CB 1.973 31.692 29.700 0.032 0.000 1.251 88 E HN 0.096 nan 8.360 nan 0.000 0.407 89 G N 2.280 111.094 108.800 0.023 0.000 2.316 89 G HA2 0.090 4.050 3.960 0.000 0.000 0.349 89 G HA3 0.090 4.050 3.960 0.000 0.000 0.349 89 G C -1.602 173.291 174.900 -0.012 0.000 1.274 89 G CA -0.412 44.693 45.100 0.009 0.000 1.018 89 G HN 0.642 nan 8.290 nan 0.000 0.486 90 K N -0.148 120.234 120.400 -0.031 0.000 2.571 90 K HA 0.545 4.865 4.320 0.000 0.000 0.252 90 K C -0.938 175.655 176.600 -0.013 0.000 0.956 90 K CA -0.943 55.294 56.287 -0.084 0.000 0.822 90 K CB 1.300 33.674 32.500 -0.211 0.000 1.286 90 K HN 1.236 nan 8.250 nan 0.000 0.439 91 L N 2.544 123.782 121.223 0.025 0.000 2.333 91 L HA 0.626 4.966 4.340 0.000 0.000 0.263 91 L C -1.444 175.455 176.870 0.048 0.000 1.014 91 L CA -1.050 53.811 54.840 0.036 0.000 0.820 91 L CB 1.423 43.475 42.059 -0.012 0.000 1.352 91 L HN 0.738 nan 8.230 nan 0.000 0.421 92 L N 2.823 124.012 121.223 -0.058 0.000 2.265 92 L HA 0.439 4.779 4.340 0.000 0.000 0.289 92 L C -0.885 175.794 176.870 -0.319 0.000 1.033 92 L CA -0.176 54.487 54.840 -0.295 0.000 0.814 92 L CB 1.295 43.164 42.059 -0.317 0.000 1.203 92 L HN 0.891 nan 8.230 nan 0.000 0.423 93 N N 2.403 120.808 118.700 -0.492 0.000 2.437 93 N HA 0.259 4.999 4.740 0.000 0.000 0.259 93 N C -1.219 173.992 175.510 -0.498 0.000 0.983 93 N CA -0.237 52.521 53.050 -0.487 0.000 0.937 93 N CB 1.277 39.417 38.487 -0.577 0.000 1.122 93 N HN 0.450 nan 8.380 nan 0.000 0.499 94 S N 3.831 119.391 115.700 -0.233 0.000 2.457 94 S HA 0.459 4.929 4.470 0.000 0.000 0.289 94 S C 0.074 174.665 174.600 -0.014 0.000 1.163 94 S CA -0.808 57.298 58.200 -0.157 0.000 1.078 94 S CB 0.558 63.714 63.200 -0.074 0.000 0.987 94 S HN 0.414 nan 8.310 nan 0.000 0.482 95 I N 2.980 123.494 120.570 -0.093 0.000 2.440 95 I HA 0.368 4.538 4.170 0.000 0.000 0.294 95 I C -0.427 175.577 176.117 -0.188 0.000 0.995 95 I CA -0.549 60.760 61.300 0.015 0.000 1.306 95 I CB 0.327 38.355 38.000 0.046 0.000 1.407 95 I HN 0.617 nan 8.210 nan 0.000 0.501 96 Y N 2.804 123.066 120.300 -0.062 0.000 2.485 96 Y HA 0.642 5.192 4.550 0.000 0.000 0.345 96 Y C 0.790 176.609 175.900 -0.135 0.000 0.998 96 Y CA -0.813 57.223 58.100 -0.107 0.000 1.059 96 Y CB 1.341 39.707 38.460 -0.155 0.000 1.234 96 Y HN 0.625 nan 8.280 nan 0.000 0.461 97 R N 0.849 121.341 120.500 -0.013 0.000 2.368 97 R HA 0.748 5.088 4.340 0.000 0.000 0.302 97 R C -0.050 176.201 176.300 -0.081 0.000 1.002 97 R CA -0.279 55.792 56.100 -0.048 0.000 0.929 97 R CB -0.107 30.167 30.300 -0.044 0.000 1.073 97 R HN 1.002 nan 8.270 nan 0.000 0.464 98 S N 0.422 116.057 115.700 -0.109 0.000 2.510 98 S HA 0.522 4.992 4.470 0.000 0.000 0.279 98 S C 0.900 175.472 174.600 -0.047 0.000 1.284 98 S CA 0.607 58.726 58.200 -0.136 0.000 1.059 98 S CB -0.114 63.031 63.200 -0.091 0.000 0.901 98 S HN 1.696 nan 8.310 nan 0.000 0.491 99 T N 0.809 115.355 114.554 -0.012 0.000 4.152 99 T HA 0.656 5.006 4.350 0.000 0.000 0.237 99 T C 1.054 175.814 174.700 0.101 0.000 0.971 99 T CA 0.490 62.615 62.100 0.042 0.000 1.328 99 T CB -0.770 68.124 68.868 0.043 0.000 0.912 99 T HN 2.293 nan 8.240 nan 0.000 0.587 100 G N 0.301 109.163 108.800 0.104 0.000 2.846 100 G HA2 0.324 4.284 3.960 0.000 0.000 0.225 100 G HA3 0.324 4.284 3.960 0.000 0.000 0.225 100 G C 0.587 175.575 174.900 0.148 0.000 1.285 100 G CA 0.941 46.123 45.100 0.136 0.000 1.055 100 G HN 1.233 nan 8.290 nan 0.000 0.579 101 E N -0.005 120.267 120.200 0.120 0.000 2.489 101 E HA 0.493 4.843 4.350 0.000 0.000 0.204 101 E C 0.912 177.347 176.600 -0.275 0.000 1.006 101 E CA 1.489 57.826 56.400 -0.104 0.000 0.936 101 E CB 0.013 29.550 29.700 -0.271 0.000 1.002 101 E HN 0.933 nan 8.360 nan 0.000 0.488 102 H N -1.253 117.922 119.070 0.175 0.000 2.858 102 H HA 0.885 5.441 4.556 0.000 0.000 0.318 102 H C -0.340 175.077 175.328 0.149 0.000 1.419 102 H CA -0.525 55.624 56.048 0.167 0.000 1.373 102 H CB 2.002 31.823 29.762 0.099 0.000 1.915 102 H HN 0.316 nan 8.280 nan 0.000 0.704 103 A N -0.632 122.325 122.820 0.229 0.000 2.520 103 A HA 0.662 4.982 4.320 0.000 0.000 0.298 103 A C -0.886 176.827 177.584 0.215 0.000 1.051 103 A CA -0.207 51.899 52.037 0.115 0.000 0.690 103 A CB 0.790 19.740 19.000 -0.083 0.000 1.281 103 A HN 0.824 nan 8.150 nan 0.000 0.402 104 E N 0.895 121.181 120.200 0.144 0.000 2.214 104 E HA 0.614 4.964 4.350 0.000 0.000 0.274 104 E C -0.548 176.028 176.600 -0.041 0.000 0.977 104 E CA -0.800 55.650 56.400 0.084 0.000 0.827 104 E CB 1.237 30.948 29.700 0.019 0.000 1.130 104 E HN 1.502 nan 8.360 nan 0.000 0.394 105 L N 2.312 123.402 121.223 -0.222 0.000 2.453 105 L HA 0.277 4.617 4.340 0.000 0.000 0.272 105 L C 1.414 178.091 176.870 -0.322 0.000 1.182 105 L CA 1.387 55.876 54.840 -0.586 0.000 0.858 105 L CB 1.094 42.879 42.059 -0.457 0.000 1.120 105 L HN 0.693 nan 8.230 nan 0.000 0.474 106 S N 2.934 118.440 115.700 -0.323 0.000 2.665 106 S HA 0.283 4.753 4.470 0.000 0.000 0.240 106 S C 0.556 175.084 174.600 -0.120 0.000 1.081 106 S CA -0.083 58.020 58.200 -0.161 0.000 0.887 106 S CB -0.157 62.979 63.200 -0.107 0.000 0.805 106 S HN 0.768 nan 8.310 nan 0.000 0.486 107 N N -0.297 118.325 118.700 -0.131 0.000 2.825 107 N HA 0.491 5.231 4.740 0.000 0.000 0.253 107 N C -2.146 173.327 175.510 -0.063 0.000 1.426 107 N CA 0.047 53.070 53.050 -0.045 0.000 0.851 107 N CB 1.884 40.396 38.487 0.041 0.000 1.470 107 N HN 0.395 nan 8.380 nan 0.000 0.517 108 S N 0.301 116.010 115.700 0.014 0.000 2.556 108 S HA 0.602 5.072 4.470 0.000 0.000 0.280 108 S C -1.693 172.907 174.600 -0.000 0.000 1.141 108 S CA -0.686 57.448 58.200 -0.109 0.000 0.883 108 S CB 0.864 63.939 63.200 -0.208 0.000 1.103 108 S HN 0.689 nan 8.310 nan 0.000 0.453 109 Y N -0.649 119.500 120.300 -0.251 0.000 2.741 109 Y HA 0.817 5.367 4.550 0.000 0.000 0.339 109 Y C -1.860 173.848 175.900 -0.321 0.000 1.226 109 Y CA -1.790 56.162 58.100 -0.247 0.000 1.072 109 Y CB 0.287 38.715 38.460 -0.053 0.000 1.331 109 Y HN 0.572 nan 8.280 nan 0.000 0.453 110 F N 1.156 121.232 119.950 0.211 0.000 2.440 110 F HA 0.722 5.249 4.527 0.000 0.000 0.328 110 F C -0.220 175.752 175.800 0.286 0.000 1.070 110 F CA -1.237 56.830 58.000 0.113 0.000 1.011 110 F CB 2.018 41.054 39.000 0.061 0.000 1.226 110 F HN 0.488 nan 8.300 nan 0.000 0.491 111 V N 2.824 122.971 119.914 0.389 0.000 2.623 111 V HA 0.465 4.585 4.120 0.000 0.000 0.304 111 V C -0.931 175.353 176.094 0.316 0.000 1.054 111 V CA -0.300 62.230 62.300 0.383 0.000 0.882 111 V CB 1.225 33.185 31.823 0.228 0.000 1.002 111 V HN 0.854 nan 8.190 nan 0.000 0.424 112 H N 3.118 122.249 119.070 0.100 0.000 2.630 112 H HA 0.483 5.039 4.556 -0.000 0.000 0.343 112 H C -0.417 174.936 175.328 0.042 0.000 1.232 112 H CA -0.945 55.138 56.048 0.059 0.000 1.294 112 H CB 1.341 31.124 29.762 0.034 0.000 1.746 112 H HN 0.668 nan 8.280 nan 0.000 0.593 113 E N 0.129 120.424 120.200 0.158 0.000 2.653 113 E HA -0.041 4.309 4.350 0.000 0.000 0.264 113 E C 0.847 177.494 176.600 0.079 0.000 0.949 113 E CA 0.869 57.324 56.400 0.091 0.000 0.953 113 E CB 0.192 29.933 29.700 0.067 0.000 0.925 113 E HN 0.941 nan 8.360 nan 0.000 0.475 114 G N 2.481 111.314 108.800 0.055 0.000 2.245 114 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 114 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 114 G C 0.096 175.020 174.900 0.040 0.000 0.985 114 G CA 0.571 45.695 45.100 0.040 0.000 0.625 114 G HN 0.562 nan 8.290 nan 0.000 0.536 115 E N -0.530 119.707 120.200 0.061 0.000 2.250 115 E HA 0.621 4.971 4.350 0.000 0.000 0.269 115 E C -0.056 176.578 176.600 0.057 0.000 1.018 115 E CA -0.465 55.973 56.400 0.063 0.000 0.873 115 E CB 1.482 31.242 29.700 0.100 0.000 1.134 115 E HN 0.288 nan 8.360 nan 0.000 0.403 116 C N 1.124 120.453 119.300 0.049 0.000 2.630 116 C HA 0.645 5.105 4.460 0.000 0.000 0.346 116 C C -1.093 173.934 174.990 0.061 0.000 1.245 116 C CA -0.874 58.160 59.018 0.027 0.000 1.804 116 C CB 0.471 28.213 27.740 0.003 0.000 2.279 116 C HN 0.612 nan 8.230 nan 0.000 0.498 117 L N 0.717 121.959 121.223 0.032 0.000 2.365 117 L HA 0.782 5.122 4.340 0.000 0.000 0.273 117 L C -0.880 176.015 176.870 0.041 0.000 1.000 117 L CA -0.241 54.656 54.840 0.095 0.000 0.819 117 L CB 0.405 42.525 42.059 0.101 0.000 1.284 117 L HN 0.355 nan 8.230 nan 0.000 0.418 118 I N 1.950 122.563 120.570 0.073 0.000 2.428 118 I HA 0.432 4.602 4.170 0.000 0.000 0.296 118 I C 0.254 176.394 176.117 0.037 0.000 0.985 118 I CA -0.038 61.280 61.300 0.030 0.000 1.260 118 I CB 1.627 39.645 38.000 0.029 0.000 1.389 118 I HN 0.836 nan 8.210 nan 0.000 0.484 119 S N 3.743 119.438 115.700 -0.010 0.000 2.204 119 S HA 0.250 4.720 4.470 0.000 0.000 0.147 119 S C 0.080 174.700 174.600 0.033 0.000 1.711 119 S CA -0.424 57.769 58.200 -0.012 0.000 1.274 119 S CB 0.221 63.340 63.200 -0.135 0.000 1.257 119 S HN 0.713 nan 8.310 nan 0.000 0.404 120 T N 2.362 116.940 114.554 0.039 0.000 2.788 120 T HA 0.008 4.358 4.350 0.000 0.000 0.333 120 T C 0.516 175.261 174.700 0.074 0.000 1.090 120 T CA 0.229 62.357 62.100 0.047 0.000 1.094 120 T CB 0.220 69.107 68.868 0.032 0.000 0.999 120 T HN 0.439 nan 8.240 nan 0.000 0.549 121 K N 0.374 120.815 120.400 0.068 0.000 2.489 121 K HA 0.199 4.519 4.320 0.000 0.000 0.278 121 K C 1.504 178.136 176.600 0.053 0.000 1.000 121 K CA 0.948 57.280 56.287 0.075 0.000 1.012 121 K CB -0.343 32.193 32.500 0.058 0.000 0.903 121 K HN 0.862 nan 8.250 nan 0.000 0.485 122 G N 3.108 111.939 108.800 0.052 0.000 2.328 122 G HA2 -0.317 3.643 3.960 0.000 0.000 0.256 122 G HA3 -0.317 3.643 3.960 0.000 0.000 0.256 122 G C 0.119 175.010 174.900 -0.014 0.000 1.014 122 G CA 0.335 45.449 45.100 0.024 0.000 0.620 122 G HN 0.613 nan 8.290 nan 0.000 0.530 123 L N 1.622 122.837 121.223 -0.013 0.000 2.559 123 L HA 0.480 4.820 4.340 0.000 0.000 0.282 123 L C 0.479 177.259 176.870 -0.149 0.000 1.232 123 L CA 0.399 55.209 54.840 -0.051 0.000 0.885 123 L CB 0.283 42.331 42.059 -0.018 0.000 1.131 123 L HN 0.259 nan 8.230 nan 0.000 0.498 124 I N 5.613 126.108 120.570 -0.126 0.000 2.378 124 I HA 0.443 4.613 4.170 0.000 0.000 0.291 124 I C -0.169 175.964 176.117 0.028 0.000 0.992 124 I CA -0.519 60.686 61.300 -0.158 0.000 1.154 124 I CB 1.087 38.922 38.000 -0.275 0.000 1.315 124 I HN 0.797 nan 8.210 nan 0.000 0.448 125 H N 4.400 123.351 119.070 -0.199 0.000 2.942 125 H HA 0.738 5.294 4.556 -0.000 0.000 0.316 125 H C -1.581 173.668 175.328 -0.131 0.000 1.323 125 H CA -1.110 54.921 56.048 -0.029 0.000 1.144 125 H CB 2.341 32.093 29.762 -0.016 0.000 1.866 125 H HN 0.457 nan 8.280 nan 0.000 0.545 129 N N 1.601 120.297 118.700 -0.007 0.000 2.617 129 N HA 0.497 5.237 4.740 0.000 0.000 0.263 129 N C -1.893 173.635 175.510 0.030 0.000 1.074 129 N CA -2.167 50.892 53.050 0.015 0.000 0.841 129 N CB 1.853 40.348 38.487 0.013 0.000 1.221 129 N HN 0.372 nan 8.380 nan 0.000 0.529 130 P HA -0.032 nan 4.420 nan 0.000 0.225 130 P C 0.456 177.780 177.300 0.040 0.000 1.156 130 P CA 0.587 63.724 63.100 0.061 0.000 0.787 130 P CB 0.003 31.775 31.700 0.119 0.000 0.802 131 T N -1.446 113.123 114.554 0.025 0.000 2.726 131 T HA 0.133 4.483 4.350 0.000 0.000 0.294 131 T C 1.345 176.049 174.700 0.007 0.000 1.013 131 T CA 0.232 62.333 62.100 0.001 0.000 0.996 131 T CB 0.210 69.066 68.868 -0.019 0.000 1.016 131 T HN 0.062 nan 8.240 nan 0.000 0.529 132 S N -0.935 114.766 115.700 0.001 0.000 2.575 132 S HA 0.205 4.675 4.470 0.000 0.000 0.215 132 S C 0.208 174.812 174.600 0.007 0.000 0.966 132 S CA -0.593 57.610 58.200 0.006 0.000 0.911 132 S CB -0.193 63.008 63.200 0.003 0.000 0.780 132 S HN 0.732 nan 8.310 nan 0.000 0.514 133 E N 2.119 122.322 120.200 0.005 0.000 2.264 133 E HA 0.414 4.764 4.350 0.000 0.000 0.260 133 E C 0.102 176.711 176.600 0.014 0.000 0.961 133 E CA -0.866 55.539 56.400 0.008 0.000 0.834 133 E CB 1.161 30.863 29.700 0.004 0.000 1.230 133 E HN 0.521 nan 8.360 nan 0.000 0.412 137 S N 3.809 119.590 115.700 0.134 0.000 2.542 137 S HA 0.778 5.248 4.470 0.000 0.000 0.293 137 S C -1.118 173.629 174.600 0.244 0.000 1.089 137 S CA -0.566 57.744 58.200 0.183 0.000 0.961 137 S CB 1.802 65.189 63.200 0.312 0.000 1.062 137 S HN 0.671 nan 8.310 nan 0.000 0.483 138 L N 4.931 126.252 121.223 0.163 0.000 2.294 138 L HA 0.491 4.831 4.340 0.000 0.000 0.283 138 L C -0.717 176.194 176.870 0.069 0.000 1.015 138 L CA -0.351 54.559 54.840 0.115 0.000 0.831 138 L CB 0.400 42.469 42.059 0.016 0.000 1.217 138 L HN 0.779 nan 8.230 nan 0.000 0.420 139 H N 3.425 122.419 119.070 -0.128 0.000 2.502 139 H HA 0.586 5.142 4.556 0.000 0.000 0.338 139 H C -0.864 174.237 175.328 -0.379 0.000 1.155 139 H CA -0.988 54.897 56.048 -0.272 0.000 1.237 139 H CB 2.801 32.387 29.762 -0.293 0.000 1.534 139 H HN 0.264 nan 8.280 nan 0.000 0.523 140 V N 2.839 122.491 119.914 -0.438 0.000 2.668 140 V HA 0.182 4.302 4.120 0.000 0.000 0.304 140 V C -1.353 174.448 176.094 -0.489 0.000 1.071 140 V CA -0.878 61.205 62.300 -0.362 0.000 0.894 140 V CB 1.231 32.928 31.823 -0.211 0.000 1.008 140 V HN 0.592 nan 8.190 nan 0.000 0.425 141 Y N 1.751 122.062 120.300 0.017 0.000 2.393 141 Y HA 0.738 5.288 4.550 -0.000 0.000 0.341 141 Y C 0.392 176.314 175.900 0.037 0.000 0.988 141 Y CA -0.710 57.399 58.100 0.015 0.000 1.078 141 Y CB 2.383 40.860 38.460 0.028 0.000 1.203 141 Y HN 0.569 nan 8.280 nan 0.000 0.453 142 S N 4.555 120.368 115.700 0.188 0.000 2.736 142 S HA 0.610 5.080 4.470 0.000 0.000 0.285 142 S C -2.980 171.692 174.600 0.120 0.000 1.163 142 S CA -1.492 56.790 58.200 0.136 0.000 1.025 142 S CB 1.089 64.354 63.200 0.109 0.000 1.030 142 S HN 0.284 nan 8.310 nan 0.000 0.486 143 P HA 0.433 nan 4.420 nan 0.000 0.289 143 P C -2.736 174.631 177.300 0.113 0.000 1.299 143 P CA -1.450 61.707 63.100 0.095 0.000 0.766 143 P CB -0.145 31.595 31.700 0.065 0.000 1.226 144 P HA 0.020 nan 4.420 nan 0.000 0.267 144 P C -0.420 176.905 177.300 0.041 0.000 1.200 144 P CA 0.534 63.683 63.100 0.082 0.000 0.772 144 P CB 0.102 31.828 31.700 0.043 0.000 0.855 145 L N 1.657 122.869 121.223 -0.017 0.000 2.499 145 L HA 0.109 4.449 4.340 0.000 0.000 0.273 145 L C 1.765 178.615 176.870 -0.034 0.000 1.195 145 L CA 0.589 55.383 54.840 -0.076 0.000 0.882 145 L CB -0.112 41.814 42.059 -0.222 0.000 1.133 145 L HN 0.518 nan 8.230 nan 0.000 0.483 146 E N 2.527 122.716 120.200 -0.018 0.000 2.288 146 E HA 0.123 4.473 4.350 0.000 0.000 0.200 146 E C 0.259 176.848 176.600 -0.018 0.000 0.880 146 E CA 0.470 56.863 56.400 -0.012 0.000 0.971 146 E CB 0.424 30.124 29.700 -0.000 0.000 0.954 146 E HN 0.770 nan 8.360 nan 0.000 0.489 150 V N 4.222 123.947 119.914 -0.316 0.000 2.498 150 V HA 0.568 4.688 4.120 0.000 0.000 0.279 150 V C -0.104 175.747 176.094 -0.404 0.000 1.048 150 V CA -0.405 61.766 62.300 -0.216 0.000 0.967 150 V CB 0.173 31.937 31.823 -0.098 0.000 0.988 150 V HN 0.819 nan 8.190 nan 0.000 0.473 151 F N 1.464 121.367 119.950 -0.079 0.000 2.403 151 F HA 0.609 5.136 4.527 0.000 0.000 0.326 151 F C 0.754 176.502 175.800 -0.087 0.000 1.081 151 F CA -0.439 57.502 58.000 -0.099 0.000 1.041 151 F CB 1.113 40.042 39.000 -0.117 0.000 1.234 151 F HN 0.548 nan 8.300 nan 0.000 0.503 152 E N 1.664 121.935 120.200 0.119 0.000 2.376 152 E HA 0.216 4.566 4.350 0.000 0.000 0.236 152 E C -0.143 176.575 176.600 0.198 0.000 0.962 152 E CA -0.768 55.695 56.400 0.104 0.000 0.768 152 E CB 0.422 30.159 29.700 0.062 0.000 1.236 152 E HN 0.639 nan 8.360 nan 0.000 0.431 153 E N 1.275 121.569 120.200 0.156 0.000 2.485 153 E HA 0.166 4.516 4.350 0.000 0.000 0.266 153 E C 0.709 177.418 176.600 0.182 0.000 1.090 153 E CA 0.759 57.269 56.400 0.183 0.000 0.987 153 E CB 0.425 30.224 29.700 0.165 0.000 0.974 153 E HN 0.725 nan 8.360 nan 0.000 0.455 154 Q N 0.000 119.902 119.800 0.170 0.000 2.315 154 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 154 Q CA 0.000 55.862 55.803 0.098 0.000 1.022 154 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481