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 2bjy_1_H DATA FIRST_RESID 8 DATA SEQUENCE DTKEFLNHQV ANLNVFTVKI HQIGWYMRGH NFFTLGEKMD DLYSEFGEQM DATA SEQUENCE DEVAERLLAI GGSPFSTLKE FLENASVEEA PYTKPKTMDQ LMEDLVGTLE DATA SEQUENCE LLRDEYKQGI ELTDKEGDDV TNDMLIAFKA SIDKHIWMFK AFLGKAPLE 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.339 176.300 0.064 0.000 2.045 8 D CA 0.000 54.021 54.000 0.036 0.000 0.868 8 D CB 0.000 40.815 40.800 0.025 0.000 0.688 9 T N 0.389 114.967 114.554 0.042 0.000 2.720 9 T HA -0.131 4.225 4.350 0.010 0.000 0.268 9 T C 1.502 176.265 174.700 0.105 0.000 1.037 9 T CA 1.637 63.777 62.100 0.067 0.000 1.144 9 T CB -0.241 68.639 68.868 0.020 0.000 0.864 9 T HN 0.348 nan 8.240 nan 0.000 0.444 10 K N 0.715 121.147 120.400 0.054 0.000 2.032 10 K HA -0.161 4.165 4.320 0.010 0.000 0.209 10 K C 2.478 179.091 176.600 0.022 0.000 1.048 10 K CA 1.557 57.856 56.287 0.021 0.000 0.927 10 K CB -0.157 32.340 32.500 -0.005 0.000 0.712 10 K HN 0.457 nan 8.250 nan 0.000 0.441 11 E N 0.230 120.466 120.200 0.060 0.000 2.072 11 E HA -0.207 4.149 4.350 0.010 0.000 0.191 11 E C 1.930 178.610 176.600 0.134 0.000 0.985 11 E CA 0.958 57.410 56.400 0.086 0.000 0.801 11 E CB -0.104 29.659 29.700 0.105 0.000 0.750 11 E HN 0.261 nan 8.360 nan 0.000 0.452 12 F N 0.896 120.858 119.950 0.020 0.000 2.102 12 F HA -0.209 4.324 4.527 0.010 0.000 0.298 12 F C 1.895 177.725 175.800 0.050 0.000 1.105 12 F CA 0.961 58.971 58.000 0.015 0.000 1.239 12 F CB -0.185 38.792 39.000 -0.038 0.000 0.991 12 F HN 0.073 nan 8.300 nan 0.000 0.474 13 L N 0.942 122.200 121.223 0.059 0.000 2.042 13 L HA -0.247 4.099 4.340 0.010 0.000 0.210 13 L C 2.237 179.042 176.870 -0.107 0.000 1.076 13 L CA 1.584 56.398 54.840 -0.044 0.000 0.749 13 L CB -1.800 40.287 42.059 0.047 0.000 0.893 13 L HN 0.228 nan 8.230 nan 0.000 0.432 14 N N -1.334 117.305 118.700 -0.102 0.000 2.120 14 N HA -0.231 4.515 4.740 0.010 0.000 0.188 14 N C 2.041 177.625 175.510 0.122 0.000 1.024 14 N CA 1.064 53.989 53.050 -0.208 0.000 0.852 14 N CB -0.220 37.917 38.487 -0.584 0.000 1.003 14 N HN 0.446 nan 8.380 nan 0.000 0.424 15 H N 0.255 119.349 119.070 0.041 0.000 2.387 15 H HA -0.035 4.527 4.556 0.010 0.000 0.299 15 H C 1.118 176.394 175.328 -0.086 0.000 1.090 15 H CA 1.266 57.347 56.048 0.055 0.000 1.332 15 H CB 0.429 30.140 29.762 -0.085 0.000 1.386 15 H HN 0.228 nan 8.280 nan 0.000 0.516 16 Q N 0.275 119.997 119.800 -0.130 0.000 2.172 16 Q HA -0.042 4.304 4.340 0.010 0.000 0.200 16 Q C 2.779 178.729 176.000 -0.082 0.000 0.964 16 Q CA 0.654 56.372 55.803 -0.141 0.000 0.855 16 Q CB -0.478 28.091 28.738 -0.282 0.000 0.918 16 Q HN 0.333 nan 8.270 nan 0.000 0.444 17 V N 1.389 121.269 119.914 -0.056 0.000 2.295 17 V HA -0.280 3.847 4.120 0.010 0.000 0.246 17 V C 2.357 178.312 176.094 -0.231 0.000 1.049 17 V CA 1.831 64.080 62.300 -0.085 0.000 1.024 17 V CB -1.126 30.712 31.823 0.025 0.000 0.648 17 V HN 0.328 nan 8.190 nan 0.000 0.447 18 A N 0.344 123.158 122.820 -0.010 0.000 1.851 18 A HA -0.271 4.055 4.320 0.010 0.000 0.216 18 A C 2.082 179.545 177.584 -0.202 0.000 1.195 18 A CA 2.298 54.301 52.037 -0.056 0.000 0.622 18 A CB -0.840 18.165 19.000 0.008 0.000 0.831 18 A HN 0.567 nan 8.150 nan 0.000 0.444 19 N N -0.183 118.399 118.700 -0.198 0.000 2.061 19 N HA -0.136 4.610 4.740 0.010 0.000 0.193 19 N C 1.457 176.915 175.510 -0.085 0.000 1.030 19 N CA 1.349 54.311 53.050 -0.147 0.000 0.856 19 N CB -0.507 37.919 38.487 -0.101 0.000 1.023 19 N HN 0.285 nan 8.380 nan 0.000 0.424 20 L N 1.552 122.727 121.223 -0.080 0.000 2.083 20 L HA -0.049 4.297 4.340 0.010 0.000 0.209 20 L C 1.803 178.604 176.870 -0.115 0.000 1.083 20 L CA 1.343 56.172 54.840 -0.019 0.000 0.752 20 L CB -1.151 40.903 42.059 -0.008 0.000 0.899 20 L HN 0.267 nan 8.230 nan 0.000 0.433 21 N N -0.735 117.781 118.700 -0.308 0.000 2.188 21 N HA -0.107 4.639 4.740 0.010 0.000 0.184 21 N C 1.901 177.336 175.510 -0.124 0.000 1.018 21 N CA 1.110 53.949 53.050 -0.352 0.000 0.858 21 N CB 0.124 38.044 38.487 -0.945 0.000 0.989 21 N HN 0.173 nan 8.380 nan 0.000 0.426 22 V N 1.339 121.206 119.914 -0.078 0.000 2.307 22 V HA -0.193 3.933 4.120 0.010 0.000 0.245 22 V C 2.094 178.216 176.094 0.045 0.000 1.045 22 V CA 1.215 63.519 62.300 0.007 0.000 1.024 22 V CB -0.651 31.172 31.823 0.000 0.000 0.651 22 V HN 0.138 nan 8.190 nan 0.000 0.449 23 F N 1.430 121.279 119.950 -0.168 0.000 2.069 23 F HA -0.232 4.302 4.527 0.012 0.000 0.298 23 F C 2.548 178.224 175.800 -0.207 0.000 1.113 23 F CA 2.326 60.192 58.000 -0.223 0.000 1.214 23 F CB -1.120 37.693 39.000 -0.311 0.000 0.978 23 F HN 0.109 nan 8.300 nan 0.000 0.474 24 T N 0.192 114.598 114.554 -0.246 0.000 2.653 24 T HA -0.210 4.146 4.350 0.010 0.000 0.268 24 T C 2.207 176.831 174.700 -0.127 0.000 1.035 24 T CA 2.033 63.962 62.100 -0.285 0.000 1.154 24 T CB -0.651 68.057 68.868 -0.267 0.000 0.862 24 T HN 0.132 nan 8.240 nan 0.000 0.441 25 V N 1.150 121.041 119.914 -0.039 0.000 2.427 25 V HA -0.099 4.027 4.120 0.010 0.000 0.248 25 V C 2.446 178.486 176.094 -0.089 0.000 1.051 25 V CA 1.674 63.975 62.300 0.002 0.000 1.048 25 V CB -0.479 31.390 31.823 0.078 0.000 0.666 25 V HN 0.458 nan 8.190 nan 0.000 0.456 26 K N 0.098 120.449 120.400 -0.082 0.000 2.097 26 K HA -0.142 4.184 4.320 0.010 0.000 0.206 26 K C 2.097 178.577 176.600 -0.199 0.000 1.049 26 K CA 1.553 57.794 56.287 -0.078 0.000 0.933 26 K CB -0.204 32.304 32.500 0.013 0.000 0.717 26 K HN 0.420 nan 8.250 nan 0.000 0.442 27 I N 0.664 121.021 120.570 -0.356 0.000 2.226 27 I HA -0.301 3.875 4.170 0.010 0.000 0.245 27 I C 2.356 178.200 176.117 -0.455 0.000 1.100 27 I CA 1.111 62.135 61.300 -0.460 0.000 1.374 27 I CB -0.400 37.231 38.000 -0.614 0.000 1.057 27 I HN 0.295 nan 8.210 nan 0.000 0.413 28 H N 0.330 119.063 119.070 -0.561 0.000 2.353 28 H HA -0.212 4.350 4.556 0.009 0.000 0.300 28 H C 2.146 176.819 175.328 -1.092 0.000 1.090 28 H CA 1.596 57.009 56.048 -1.058 0.000 1.327 28 H CB -0.319 28.617 29.762 -1.377 0.000 1.383 28 H HN 0.441 nan 8.280 nan 0.000 0.508 29 Q N 0.425 119.976 119.800 -0.416 0.000 2.061 29 Q HA -0.135 4.211 4.340 0.010 0.000 0.204 29 Q C 2.375 178.393 176.000 0.029 0.000 0.984 29 Q CA 1.675 57.464 55.803 -0.024 0.000 0.846 29 Q CB -0.067 28.733 28.738 0.103 0.000 0.902 29 Q HN 0.405 nan 8.270 nan 0.000 0.421 30 I N 0.125 120.638 120.570 -0.094 0.000 2.127 30 I HA -0.233 3.944 4.170 0.010 0.000 0.241 30 I C 2.408 178.449 176.117 -0.127 0.000 1.075 30 I CA 1.285 62.535 61.300 -0.084 0.000 1.334 30 I CB -0.755 37.155 38.000 -0.150 0.000 1.040 30 I HN 0.371 nan 8.210 nan 0.000 0.405 31 G N 0.227 108.878 108.800 -0.249 0.000 2.440 31 G HA2 -0.224 3.742 3.960 0.010 0.000 0.218 31 G HA3 -0.224 3.742 3.960 0.010 0.000 0.218 31 G C 1.297 176.118 174.900 -0.130 0.000 1.154 31 G CA 0.435 45.369 45.100 -0.277 0.000 0.767 31 G HN 0.301 nan 8.290 nan 0.000 0.552 32 W N -0.192 121.008 121.300 -0.168 0.000 2.409 32 W HA 0.164 4.829 4.660 0.007 0.000 0.299 32 W C 2.072 178.387 176.519 -0.340 0.000 1.203 32 W CA 0.320 57.493 57.345 -0.287 0.000 1.298 32 W CB -1.028 28.141 29.460 -0.486 0.000 1.127 32 W HN 0.324 nan 8.180 nan 0.000 0.528 33 Y N 0.125 120.432 120.300 0.012 0.000 2.500 33 Y HA 0.074 4.631 4.550 0.011 0.000 0.270 33 Y C 1.612 177.451 175.900 -0.102 0.000 1.134 33 Y CA -0.168 57.783 58.100 -0.248 0.000 1.293 33 Y CB -0.395 37.533 38.460 -0.888 0.000 1.063 33 Y HN -0.263 nan 8.280 nan 0.000 0.534 34 M N 0.804 120.496 119.600 0.153 0.000 2.250 34 M HA 0.235 4.721 4.480 0.010 0.000 0.337 34 M C -0.502 176.019 176.300 0.369 0.000 1.161 34 M CA 1.008 56.431 55.300 0.205 0.000 1.088 34 M CB 0.618 33.261 32.600 0.073 0.000 1.639 34 M HN 0.019 nan 8.290 nan 0.000 0.447 35 R N 1.546 122.213 120.500 0.278 0.000 2.808 35 R HA 0.876 5.222 4.340 0.010 0.000 0.272 35 R C -0.481 175.952 176.300 0.220 0.000 0.995 35 R CA -0.357 55.868 56.100 0.208 0.000 0.917 35 R CB 2.387 32.764 30.300 0.129 0.000 1.217 35 R HN 1.133 nan 8.270 nan 0.000 0.471 36 G N -0.068 108.858 108.800 0.209 0.000 2.462 36 G HA2 -0.165 3.801 3.960 0.010 0.000 0.685 36 G HA3 -0.165 3.801 3.960 0.010 0.000 0.685 36 G C 0.106 175.234 174.900 0.381 0.000 1.295 36 G CA -0.641 44.620 45.100 0.268 0.000 0.941 36 G HN 0.843 nan 8.290 nan 0.000 0.554 37 H N 0.081 119.251 119.070 0.167 0.000 2.489 37 H HA -0.063 4.499 4.556 0.010 0.000 0.293 37 H C 2.160 177.632 175.328 0.240 0.000 1.066 37 H CA 1.454 57.615 56.048 0.187 0.000 1.305 37 H CB 0.253 30.095 29.762 0.133 0.000 1.386 37 H HN 0.439 nan 8.280 nan 0.000 0.551 38 N N 0.290 119.209 118.700 0.365 0.000 2.322 38 N HA -0.021 4.725 4.740 0.010 0.000 0.194 38 N C 1.101 176.749 175.510 0.230 0.000 1.126 38 N CA -0.220 53.019 53.050 0.315 0.000 0.845 38 N CB 0.020 38.741 38.487 0.390 0.000 0.976 38 N HN 0.192 nan 8.380 nan 0.000 0.475 39 F N 0.848 120.848 119.950 0.083 0.000 2.087 39 F HA -0.275 4.257 4.527 0.010 0.000 0.299 39 F C 1.293 176.988 175.800 -0.176 0.000 1.100 39 F CA 1.742 59.671 58.000 -0.118 0.000 1.226 39 F CB -0.135 38.684 39.000 -0.301 0.000 0.983 39 F HN -0.012 nan 8.300 nan 0.000 0.479 40 F N -0.681 119.358 119.950 0.148 0.000 2.098 40 F HA -0.119 4.413 4.527 0.009 0.000 0.294 40 F C 2.852 178.625 175.800 -0.045 0.000 1.107 40 F CA 1.694 59.720 58.000 0.044 0.000 1.234 40 F CB -1.425 37.652 39.000 0.129 0.000 1.002 40 F HN -0.041 nan 8.300 nan 0.000 0.472 41 T N 0.100 114.765 114.554 0.185 0.000 2.652 41 T HA -0.176 4.180 4.350 0.010 0.000 0.267 41 T C 1.918 176.604 174.700 -0.023 0.000 1.039 41 T CA 1.548 63.696 62.100 0.080 0.000 1.153 41 T CB -0.378 68.552 68.868 0.105 0.000 0.863 41 T HN 0.005 nan 8.240 nan 0.000 0.428 42 L N 0.992 122.173 121.223 -0.071 0.000 2.217 42 L HA 0.275 4.621 4.340 0.010 0.000 0.211 42 L C 2.805 179.544 176.870 -0.219 0.000 1.107 42 L CA 1.443 56.192 54.840 -0.151 0.000 0.783 42 L CB -1.209 40.737 42.059 -0.188 0.000 0.919 42 L HN 0.431 nan 8.230 nan 0.000 0.442 43 G N -0.792 107.808 108.800 -0.333 0.000 2.421 43 G HA2 -0.227 3.739 3.960 0.010 0.000 0.216 43 G HA3 -0.227 3.739 3.960 0.010 0.000 0.216 43 G C 1.502 176.270 174.900 -0.220 0.000 1.171 43 G CA 0.576 45.420 45.100 -0.427 0.000 0.775 43 G HN 0.450 nan 8.290 nan 0.000 0.543 44 E N -0.010 120.117 120.200 -0.121 0.000 2.152 44 E HA -0.048 4.308 4.350 0.010 0.000 0.192 44 E C 2.374 178.942 176.600 -0.054 0.000 0.983 44 E CA 0.825 57.192 56.400 -0.055 0.000 0.818 44 E CB -0.004 29.695 29.700 -0.002 0.000 0.758 44 E HN 0.231 nan 8.360 nan 0.000 0.467 45 K N 0.331 120.694 120.400 -0.061 0.000 2.148 45 K HA -0.063 4.263 4.320 0.010 0.000 0.204 45 K C 1.882 178.460 176.600 -0.037 0.000 1.050 45 K CA 0.908 57.178 56.287 -0.028 0.000 0.942 45 K CB 0.123 32.612 32.500 -0.019 0.000 0.724 45 K HN 0.003 nan 8.250 nan 0.000 0.446 46 M N 0.913 120.446 119.600 -0.113 0.000 2.132 46 M HA -0.112 4.374 4.480 0.010 0.000 0.263 46 M C 1.237 177.444 176.300 -0.155 0.000 1.065 46 M CA 1.500 56.690 55.300 -0.185 0.000 1.122 46 M CB -0.925 31.518 32.600 -0.261 0.000 1.365 46 M HN 0.078 nan 8.290 nan 0.000 0.411 47 D N 1.038 121.368 120.400 -0.117 0.000 2.116 47 D HA -0.179 4.467 4.640 0.010 0.000 0.193 47 D C 1.600 177.896 176.300 -0.006 0.000 0.998 47 D CA 1.386 55.350 54.000 -0.060 0.000 0.836 47 D CB -0.296 40.481 40.800 -0.037 0.000 0.951 47 D HN 0.330 nan 8.370 nan 0.000 0.449 48 D N -0.009 120.381 120.400 -0.016 0.000 2.097 48 D HA -0.120 4.526 4.640 0.010 0.000 0.195 48 D C 2.238 178.532 176.300 -0.010 0.000 0.989 48 D CA 0.383 54.383 54.000 -0.000 0.000 0.827 48 D CB -0.311 40.497 40.800 0.013 0.000 0.966 48 D HN 0.115 nan 8.370 nan 0.000 0.456 49 L N 0.167 121.370 121.223 -0.033 0.000 2.083 49 L HA -0.172 4.174 4.340 0.010 0.000 0.209 49 L C 2.304 179.147 176.870 -0.046 0.000 1.083 49 L CA 1.248 56.074 54.840 -0.024 0.000 0.752 49 L CB -1.057 40.905 42.059 -0.161 0.000 0.899 49 L HN 0.120 nan 8.230 nan 0.000 0.433 50 Y N -0.370 119.776 120.300 -0.256 0.000 2.128 50 Y HA -0.308 4.246 4.550 0.007 0.000 0.284 50 Y C 2.684 178.468 175.900 -0.193 0.000 1.154 50 Y CA 2.065 59.971 58.100 -0.323 0.000 1.149 50 Y CB -0.056 38.143 38.460 -0.434 0.000 0.976 50 Y HN 0.142 nan 8.280 nan 0.000 0.505 51 S N -0.060 115.577 115.700 -0.105 0.000 2.356 51 S HA -0.216 4.260 4.470 0.010 0.000 0.223 51 S C 1.904 176.386 174.600 -0.197 0.000 1.032 51 S CA 1.389 59.507 58.200 -0.137 0.000 1.005 51 S CB -0.389 62.794 63.200 -0.028 0.000 0.867 51 S HN 0.548 nan 8.310 nan 0.000 0.449 52 E N 0.144 120.235 120.200 -0.181 0.000 2.051 52 E HA -0.127 4.229 4.350 0.010 0.000 0.192 52 E C 1.539 177.852 176.600 -0.479 0.000 0.991 52 E CA 1.100 57.324 56.400 -0.292 0.000 0.799 52 E CB -0.123 29.408 29.700 -0.281 0.000 0.748 52 E HN 0.539 nan 8.360 nan 0.000 0.449 53 F N -0.081 119.716 119.950 -0.254 0.000 2.407 53 F HA 0.054 4.587 4.527 0.010 0.000 0.299 53 F C 2.294 177.894 175.800 -0.334 0.000 1.097 53 F CA 0.848 58.685 58.000 -0.271 0.000 1.422 53 F CB -0.342 38.523 39.000 -0.226 0.000 1.067 53 F HN 0.109 nan 8.300 nan 0.000 0.539 54 G N -0.646 107.962 108.800 -0.320 0.000 2.402 54 G HA2 -0.209 3.757 3.960 0.010 0.000 0.216 54 G HA3 -0.209 3.757 3.960 0.010 0.000 0.216 54 G C 1.593 176.351 174.900 -0.236 0.000 1.162 54 G CA 0.549 45.428 45.100 -0.367 0.000 0.777 54 G HN 0.325 nan 8.290 nan 0.000 0.539 55 E N -0.081 119.984 120.200 -0.226 0.000 2.152 55 E HA -0.091 4.265 4.350 0.010 0.000 0.192 55 E C 2.567 179.054 176.600 -0.189 0.000 0.983 55 E CA 0.468 56.772 56.400 -0.161 0.000 0.818 55 E CB -0.041 29.589 29.700 -0.116 0.000 0.758 55 E HN 0.506 nan 8.360 nan 0.000 0.467 56 Q N -0.021 119.560 119.800 -0.364 0.000 2.061 56 Q HA -0.198 4.148 4.340 0.010 0.000 0.204 56 Q C 2.277 178.096 176.000 -0.302 0.000 0.984 56 Q CA 1.302 56.713 55.803 -0.653 0.000 0.846 56 Q CB -0.171 28.019 28.738 -0.914 0.000 0.902 56 Q HN 0.311 nan 8.270 nan 0.000 0.421 57 M N 1.207 120.699 119.600 -0.180 0.000 2.065 57 M HA -0.211 4.275 4.480 0.010 0.000 0.259 57 M C 1.076 177.337 176.300 -0.065 0.000 1.069 57 M CA 1.886 57.121 55.300 -0.108 0.000 1.110 57 M CB -0.626 31.889 32.600 -0.141 0.000 1.328 57 M HN 0.096 nan 8.290 nan 0.000 0.405 58 D N 0.234 120.596 120.400 -0.063 0.000 2.117 58 D HA -0.163 4.483 4.640 0.010 0.000 0.197 58 D C 1.939 178.254 176.300 0.025 0.000 0.987 58 D CA 1.426 55.416 54.000 -0.016 0.000 0.829 58 D CB -0.316 40.472 40.800 -0.020 0.000 0.961 58 D HN 0.539 nan 8.370 nan 0.000 0.460 59 E N 0.005 120.238 120.200 0.055 0.000 2.106 59 E HA -0.102 4.254 4.350 0.010 0.000 0.192 59 E C 2.247 178.945 176.600 0.163 0.000 0.984 59 E CA 0.414 56.900 56.400 0.145 0.000 0.806 59 E CB 0.153 30.030 29.700 0.295 0.000 0.750 59 E HN 0.037 nan 8.360 nan 0.000 0.458 60 V N 1.173 121.185 119.914 0.163 0.000 2.261 60 V HA -0.302 3.824 4.120 0.010 0.000 0.246 60 V C 2.293 178.424 176.094 0.061 0.000 1.047 60 V CA 1.938 64.321 62.300 0.138 0.000 1.015 60 V CB -0.737 31.149 31.823 0.106 0.000 0.642 60 V HN 0.356 nan 8.190 nan 0.000 0.446 61 A N -0.565 122.275 122.820 0.034 0.000 1.908 61 A HA -0.274 4.052 4.320 0.010 0.000 0.218 61 A C 2.169 179.768 177.584 0.024 0.000 1.181 61 A CA 2.066 54.115 52.037 0.020 0.000 0.627 61 A CB -0.537 18.479 19.000 0.027 0.000 0.818 61 A HN 0.637 nan 8.150 nan 0.000 0.445 62 E N -1.152 119.069 120.200 0.035 0.000 2.110 62 E HA -0.214 4.142 4.350 0.010 0.000 0.193 62 E C 2.305 178.922 176.600 0.030 0.000 0.988 62 E CA 1.173 57.592 56.400 0.032 0.000 0.804 62 E CB -0.106 29.616 29.700 0.037 0.000 0.745 62 E HN 0.455 nan 8.360 nan 0.000 0.458 63 R N 1.191 121.716 120.500 0.042 0.000 2.066 63 R HA -0.137 4.209 4.340 0.010 0.000 0.232 63 R C 2.179 178.490 176.300 0.019 0.000 1.131 63 R CA 0.957 57.077 56.100 0.033 0.000 0.955 63 R CB -0.800 29.529 30.300 0.048 0.000 0.851 63 R HN 0.166 nan 8.270 nan 0.000 0.432 64 L N -0.050 121.182 121.223 0.016 0.000 2.012 64 L HA -0.137 4.209 4.340 0.010 0.000 0.210 64 L C 1.805 178.669 176.870 -0.011 0.000 1.073 64 L CA 1.740 56.576 54.840 -0.005 0.000 0.748 64 L CB -0.852 41.189 42.059 -0.031 0.000 0.891 64 L HN 0.236 nan 8.230 nan 0.000 0.431 65 L N 0.030 121.250 121.223 -0.005 0.000 2.012 65 L HA -0.180 4.166 4.340 0.010 0.000 0.210 65 L C 2.747 179.617 176.870 0.000 0.000 1.073 65 L CA 2.131 56.969 54.840 -0.003 0.000 0.748 65 L CB -1.991 40.071 42.059 0.005 0.000 0.891 65 L HN 0.441 nan 8.230 nan 0.000 0.431 66 A N -0.106 122.717 122.820 0.004 0.000 2.024 66 A HA -0.163 4.163 4.320 0.010 0.000 0.220 66 A C 1.944 179.528 177.584 0.000 0.000 1.164 66 A CA 1.694 53.733 52.037 0.003 0.000 0.643 66 A CB -0.792 18.211 19.000 0.005 0.000 0.806 66 A HN 0.596 nan 8.150 nan 0.000 0.451 67 I N -4.933 115.636 120.570 -0.001 0.000 3.861 67 I HA 0.522 4.698 4.170 0.010 0.000 0.329 67 I C 1.053 177.167 176.117 -0.005 0.000 1.321 67 I CA 0.548 61.847 61.300 -0.003 0.000 1.126 67 I CB -0.116 37.883 38.000 -0.001 0.000 1.018 67 I HN 0.302 nan 8.210 nan 0.000 0.407 68 G N 0.792 109.589 108.800 -0.006 0.000 2.157 68 G HA2 -0.205 3.761 3.960 0.010 0.000 0.248 68 G HA3 -0.205 3.761 3.960 0.010 0.000 0.248 68 G C 0.540 175.431 174.900 -0.014 0.000 0.979 68 G CA -0.198 44.898 45.100 -0.007 0.000 0.650 68 G HN 0.864 nan 8.290 nan 0.000 0.529 69 G N -0.615 108.173 108.800 -0.021 0.000 2.580 69 G HA2 0.566 4.532 3.960 0.010 0.000 0.278 69 G HA3 0.566 4.532 3.960 0.010 0.000 0.278 69 G C 0.006 174.878 174.900 -0.048 0.000 1.212 69 G CA 0.508 45.584 45.100 -0.040 0.000 0.939 69 G HN 0.930 nan 8.290 nan 0.000 0.513 70 S N 2.076 117.728 115.700 -0.080 0.000 2.718 70 S HA 0.423 4.899 4.470 0.010 0.000 0.294 70 S C -2.553 171.953 174.600 -0.156 0.000 1.157 70 S CA -0.721 57.433 58.200 -0.078 0.000 1.121 70 S CB 1.945 65.116 63.200 -0.049 0.000 1.015 70 S HN 0.560 nan 8.310 nan 0.000 0.479 71 P HA 0.196 nan 4.420 nan 0.000 0.271 71 P C -0.503 176.774 177.300 -0.039 0.000 1.216 71 P CA -0.388 62.628 63.100 -0.141 0.000 0.776 71 P CB 0.310 32.003 31.700 -0.012 0.000 0.881 72 F N 1.235 121.274 119.950 0.148 0.000 2.607 72 F HA 0.018 4.551 4.527 0.009 0.000 0.374 72 F C 1.640 177.570 175.800 0.216 0.000 1.104 72 F CA 0.498 58.586 58.000 0.147 0.000 1.296 72 F CB 0.118 39.272 39.000 0.257 0.000 1.085 72 F HN 0.352 nan 8.300 nan 0.000 0.584 73 S N -0.398 115.387 115.700 0.142 0.000 3.073 73 S HA 0.247 4.723 4.470 0.010 0.000 0.252 73 S C -0.395 174.067 174.600 -0.230 0.000 0.953 73 S CA -0.195 58.030 58.200 0.043 0.000 1.105 73 S CB -0.087 63.166 63.200 0.088 0.000 1.070 73 S HN 0.704 nan 8.310 nan 0.000 0.574 74 T N -1.264 112.894 114.554 -0.659 0.000 2.900 74 T HA 0.648 5.005 4.350 0.010 0.000 0.303 74 T C 0.575 174.664 174.700 -1.020 0.000 1.142 74 T CA -0.840 60.909 62.100 -0.585 0.000 1.007 74 T CB 1.042 69.729 68.868 -0.301 0.000 1.156 74 T HN -0.065 nan 8.240 nan 0.000 0.490 75 L N 1.291 122.206 121.223 -0.514 0.000 2.042 75 L HA 0.058 4.404 4.340 0.010 0.000 0.210 75 L C 2.806 179.547 176.870 -0.215 0.000 1.076 75 L CA 1.771 56.459 54.840 -0.254 0.000 0.749 75 L CB -0.629 41.415 42.059 -0.026 0.000 0.893 75 L HN 0.863 nan 8.230 nan 0.000 0.432 76 K N 0.019 120.291 120.400 -0.212 0.000 2.032 76 K HA -0.231 4.095 4.320 0.010 0.000 0.209 76 K C 1.989 178.457 176.600 -0.220 0.000 1.048 76 K CA 1.822 58.012 56.287 -0.162 0.000 0.927 76 K CB -0.051 32.372 32.500 -0.128 0.000 0.712 76 K HN 0.388 nan 8.250 nan 0.000 0.441 77 E N -0.374 119.626 120.200 -0.334 0.000 2.072 77 E HA -0.135 4.221 4.350 0.010 0.000 0.191 77 E C 1.924 178.265 176.600 -0.432 0.000 0.985 77 E CA 1.335 57.477 56.400 -0.430 0.000 0.801 77 E CB -0.157 29.311 29.700 -0.387 0.000 0.750 77 E HN 0.363 nan 8.360 nan 0.000 0.452 78 F N 0.938 120.751 119.950 -0.228 0.000 2.069 78 F HA -0.226 4.306 4.527 0.008 0.000 0.298 78 F C 2.354 178.039 175.800 -0.192 0.000 1.113 78 F CA 0.386 58.276 58.000 -0.182 0.000 1.214 78 F CB -0.319 38.647 39.000 -0.058 0.000 0.978 78 F HN -0.019 nan 8.300 nan 0.000 0.474 79 L N 0.463 121.703 121.223 0.028 0.000 2.012 79 L HA -0.259 4.087 4.340 0.010 0.000 0.210 79 L C 2.619 179.441 176.870 -0.081 0.000 1.073 79 L CA 2.019 56.846 54.840 -0.022 0.000 0.748 79 L CB -0.731 41.317 42.059 -0.018 0.000 0.891 79 L HN 0.269 nan 8.230 nan 0.000 0.431 80 E N -0.130 119.988 120.200 -0.136 0.000 2.268 80 E HA -0.218 4.138 4.350 0.010 0.000 0.195 80 E C 1.359 177.857 176.600 -0.170 0.000 0.995 80 E CA 1.691 58.005 56.400 -0.143 0.000 0.836 80 E CB -0.038 29.574 29.700 -0.147 0.000 0.763 80 E HN 0.560 nan 8.360 nan 0.000 0.491 81 N N -0.049 118.497 118.700 -0.256 0.000 2.273 81 N HA 0.202 4.948 4.740 0.010 0.000 0.192 81 N C -0.387 174.970 175.510 -0.255 0.000 1.132 81 N CA 0.334 53.231 53.050 -0.255 0.000 0.887 81 N CB 0.962 39.147 38.487 -0.503 0.000 1.048 81 N HN 0.195 nan 8.380 nan 0.000 0.490 82 A N 0.441 123.125 122.820 -0.227 0.000 2.388 82 A HA 0.342 4.668 4.320 0.010 0.000 0.257 82 A C 1.130 178.618 177.584 -0.159 0.000 1.095 82 A CA -0.242 51.629 52.037 -0.277 0.000 0.791 82 A CB 0.297 19.204 19.000 -0.156 0.000 1.029 82 A HN 0.296 nan 8.150 nan 0.000 0.489 83 S N 1.225 116.847 115.700 -0.130 0.000 2.503 83 S HA 0.072 4.548 4.470 0.010 0.000 0.217 83 S C 0.453 175.048 174.600 -0.008 0.000 0.999 83 S CA 0.314 58.537 58.200 0.038 0.000 0.914 83 S CB -0.413 62.909 63.200 0.203 0.000 0.782 83 S HN 0.469 nan 8.310 nan 0.000 0.520 84 V N 3.205 123.087 119.914 -0.053 0.000 2.529 84 V HA 0.165 4.291 4.120 0.010 0.000 0.292 84 V C 0.340 176.407 176.094 -0.045 0.000 1.028 84 V CA 0.089 62.346 62.300 -0.072 0.000 1.074 84 V CB 0.209 31.970 31.823 -0.105 0.000 0.958 84 V HN 0.456 nan 8.190 nan 0.000 0.481 85 E N 4.106 124.283 120.200 -0.038 0.000 2.313 85 E HA 0.492 4.848 4.350 0.010 0.000 0.272 85 E C -0.223 176.370 176.600 -0.011 0.000 1.038 85 E CA -0.480 55.907 56.400 -0.021 0.000 0.863 85 E CB 1.250 30.938 29.700 -0.021 0.000 1.060 85 E HN 0.885 nan 8.360 nan 0.000 0.402 86 E N 0.473 120.673 120.200 -0.000 0.000 2.317 86 E HA 0.745 5.101 4.350 0.010 0.000 0.270 86 E C -1.646 174.961 176.600 0.010 0.000 0.885 86 E CA -1.236 55.172 56.400 0.013 0.000 0.760 86 E CB 1.887 31.605 29.700 0.029 0.000 1.227 86 E HN 0.389 nan 8.360 nan 0.000 0.434 87 A N 2.821 125.649 122.820 0.013 0.000 2.449 87 A HA 0.663 4.989 4.320 0.010 0.000 0.302 87 A C -2.604 174.989 177.584 0.015 0.000 1.048 87 A CA -1.530 50.507 52.037 0.001 0.000 0.708 87 A CB 1.090 20.076 19.000 -0.023 0.000 1.274 87 A HN 0.618 nan 8.150 nan 0.000 0.410 88 P HA 0.110 nan 4.420 nan 0.000 0.271 88 P C -1.097 176.191 177.300 -0.020 0.000 1.218 88 P CA 0.115 63.231 63.100 0.027 0.000 0.780 88 P CB 0.328 32.041 31.700 0.023 0.000 0.901 89 Y N 2.122 122.301 120.300 -0.201 0.000 2.613 89 Y HA 0.106 4.662 4.550 0.011 0.000 0.354 89 Y C 1.421 177.141 175.900 -0.301 0.000 1.063 89 Y CA 0.495 58.364 58.100 -0.384 0.000 1.384 89 Y CB 0.239 38.140 38.460 -0.932 0.000 1.199 89 Y HN 0.459 nan 8.280 nan 0.000 0.517 90 T N 1.022 115.388 114.554 -0.313 0.000 3.234 90 T HA 0.238 4.594 4.350 0.010 0.000 0.235 90 T C 0.372 174.910 174.700 -0.270 0.000 0.971 90 T CA -0.197 61.791 62.100 -0.188 0.000 1.292 90 T CB -0.038 68.763 68.868 -0.112 0.000 0.994 90 T HN 0.269 nan 8.240 nan 0.000 0.412 91 K N 3.271 123.465 120.400 -0.343 0.000 2.326 91 K HA 0.318 4.644 4.320 0.010 0.000 0.275 91 K C -2.523 173.781 176.600 -0.494 0.000 1.018 91 K CA -1.921 54.187 56.287 -0.300 0.000 0.962 91 K CB 0.431 32.806 32.500 -0.207 0.000 0.953 91 K HN 0.312 nan 8.250 nan 0.000 0.475 92 P HA 0.059 nan 4.420 nan 0.000 0.268 92 P C -1.144 176.095 177.300 -0.102 0.000 1.204 92 P CA 0.146 63.202 63.100 -0.074 0.000 0.768 92 P CB 0.642 32.379 31.700 0.062 0.000 0.842 93 K N 1.227 121.647 120.400 0.034 0.000 2.259 93 K HA 0.433 4.759 4.320 0.010 0.000 0.252 93 K C 0.338 177.039 176.600 0.169 0.000 0.936 93 K CA -0.629 55.698 56.287 0.067 0.000 0.810 93 K CB 1.433 33.956 32.500 0.039 0.000 1.143 93 K HN 0.267 nan 8.250 nan 0.000 0.427 94 T N 1.924 116.544 114.554 0.110 0.000 2.856 94 T HA -0.015 4.341 4.350 0.010 0.000 0.306 94 T C 1.312 176.099 174.700 0.144 0.000 1.062 94 T CA -0.120 62.049 62.100 0.115 0.000 1.083 94 T CB 0.435 69.350 68.868 0.077 0.000 0.984 94 T HN 0.558 nan 8.240 nan 0.000 0.542 95 M N 1.883 121.579 119.600 0.159 0.000 2.108 95 M HA -0.106 4.380 4.480 0.010 0.000 0.261 95 M C 1.666 178.090 176.300 0.207 0.000 1.066 95 M CA 1.815 57.228 55.300 0.188 0.000 1.107 95 M CB -0.474 32.270 32.600 0.240 0.000 1.356 95 M HN 0.543 nan 8.290 nan 0.000 0.406 96 D N -0.387 120.132 120.400 0.198 0.000 2.123 96 D HA -0.199 4.448 4.640 0.010 0.000 0.196 96 D C 2.039 178.415 176.300 0.126 0.000 0.992 96 D CA 1.462 55.573 54.000 0.184 0.000 0.833 96 D CB -0.345 40.522 40.800 0.112 0.000 0.954 96 D HN 0.568 nan 8.370 nan 0.000 0.455 97 Q N -0.093 119.763 119.800 0.093 0.000 2.084 97 Q HA -0.051 4.295 4.340 0.010 0.000 0.202 97 Q C 2.537 178.571 176.000 0.058 0.000 0.978 97 Q CA 0.647 56.487 55.803 0.061 0.000 0.844 97 Q CB -0.014 28.750 28.738 0.043 0.000 0.898 97 Q HN 0.306 nan 8.270 nan 0.000 0.426 98 L N -0.340 120.931 121.223 0.079 0.000 2.056 98 L HA -0.183 4.163 4.340 0.010 0.000 0.207 98 L C 2.375 179.243 176.870 -0.002 0.000 1.078 98 L CA 0.659 55.532 54.840 0.055 0.000 0.749 98 L CB -0.341 41.765 42.059 0.078 0.000 0.901 98 L HN 0.345 nan 8.230 nan 0.000 0.433 99 M N -0.572 119.043 119.600 0.024 0.000 2.175 99 M HA -0.178 4.308 4.480 0.010 0.000 0.264 99 M C 2.080 178.384 176.300 0.007 0.000 1.063 99 M CA 1.538 56.833 55.300 -0.008 0.000 1.119 99 M CB -0.949 31.723 32.600 0.121 0.000 1.377 99 M HN 0.230 nan 8.290 nan 0.000 0.415 100 E N 0.131 120.360 120.200 0.049 0.000 2.153 100 E HA -0.219 4.138 4.350 0.010 0.000 0.194 100 E C 1.604 178.197 176.600 -0.011 0.000 0.988 100 E CA 1.266 57.685 56.400 0.032 0.000 0.811 100 E CB 0.007 29.733 29.700 0.043 0.000 0.746 100 E HN 0.415 nan 8.360 nan 0.000 0.466 101 D N 0.432 120.820 120.400 -0.020 0.000 2.117 101 D HA -0.149 4.497 4.640 0.010 0.000 0.198 101 D C 1.913 178.168 176.300 -0.076 0.000 0.982 101 D CA 0.672 54.649 54.000 -0.038 0.000 0.828 101 D CB -0.091 40.698 40.800 -0.019 0.000 0.967 101 D HN 0.112 nan 8.370 nan 0.000 0.464 102 L N -0.014 121.145 121.223 -0.107 0.000 1.989 102 L HA -0.168 4.178 4.340 0.010 0.000 0.211 102 L C 2.339 179.087 176.870 -0.204 0.000 1.071 102 L CA 1.217 55.955 54.840 -0.169 0.000 0.749 102 L CB -0.417 41.432 42.059 -0.350 0.000 0.890 102 L HN 0.027 nan 8.230 nan 0.000 0.431 103 V N 0.334 120.154 119.914 -0.156 0.000 2.287 103 V HA -0.262 3.864 4.120 0.010 0.000 0.248 103 V C 2.718 178.760 176.094 -0.087 0.000 1.053 103 V CA 1.969 64.223 62.300 -0.076 0.000 1.027 103 V CB -1.412 30.425 31.823 0.024 0.000 0.646 103 V HN 0.682 nan 8.190 nan 0.000 0.447 104 G N -0.629 108.123 108.800 -0.079 0.000 2.469 104 G HA2 -0.278 3.688 3.960 0.010 0.000 0.219 104 G HA3 -0.278 3.688 3.960 0.010 0.000 0.219 104 G C 1.683 176.497 174.900 -0.143 0.000 1.150 104 G CA 1.682 46.734 45.100 -0.080 0.000 0.763 104 G HN 0.487 nan 8.290 nan 0.000 0.561 105 T N 1.126 115.549 114.554 -0.218 0.000 2.821 105 T HA 0.028 4.384 4.350 0.010 0.000 0.267 105 T C 2.428 176.804 174.700 -0.541 0.000 1.046 105 T CA 0.733 62.607 62.100 -0.377 0.000 1.139 105 T CB -0.143 68.463 68.868 -0.436 0.000 0.871 105 T HN 0.147 nan 8.240 nan 0.000 0.454 106 L N 0.653 121.590 121.223 -0.476 0.000 2.046 106 L HA -0.095 4.251 4.340 0.010 0.000 0.208 106 L C 2.707 179.441 176.870 -0.227 0.000 1.077 106 L CA 1.428 56.026 54.840 -0.405 0.000 0.747 106 L CB -0.492 41.453 42.059 -0.190 0.000 0.896 106 L HN 0.323 nan 8.230 nan 0.000 0.432 107 E N 0.062 120.179 120.200 -0.138 0.000 2.110 107 E HA -0.256 4.100 4.350 0.010 0.000 0.193 107 E C 2.224 178.782 176.600 -0.071 0.000 0.988 107 E CA 1.056 57.416 56.400 -0.067 0.000 0.804 107 E CB -0.152 29.531 29.700 -0.029 0.000 0.745 107 E HN 0.427 nan 8.360 nan 0.000 0.458 108 L N 0.950 122.108 121.223 -0.109 0.000 2.017 108 L HA -0.210 4.136 4.340 0.010 0.000 0.208 108 L C 2.190 179.029 176.870 -0.051 0.000 1.073 108 L CA 1.247 56.045 54.840 -0.071 0.000 0.745 108 L CB -0.098 41.902 42.059 -0.098 0.000 0.894 108 L HN 0.162 nan 8.230 nan 0.000 0.432 109 L N -0.361 120.760 121.223 -0.169 0.000 2.046 109 L HA -0.231 4.115 4.340 0.010 0.000 0.208 109 L C 2.882 179.668 176.870 -0.140 0.000 1.077 109 L CA 1.547 56.276 54.840 -0.185 0.000 0.747 109 L CB -0.696 41.091 42.059 -0.454 0.000 0.896 109 L HN 0.360 nan 8.230 nan 0.000 0.432 110 R N 0.490 120.911 120.500 -0.132 0.000 2.080 110 R HA -0.210 4.136 4.340 0.010 0.000 0.236 110 R C 1.844 178.200 176.300 0.094 0.000 1.137 110 R CA 2.303 58.385 56.100 -0.029 0.000 0.943 110 R CB -0.261 30.036 30.300 -0.004 0.000 0.846 110 R HN 0.310 nan 8.270 nan 0.000 0.431 111 D N 0.207 120.654 120.400 0.077 0.000 2.144 111 D HA -0.133 4.513 4.640 0.010 0.000 0.199 111 D C 1.804 178.197 176.300 0.156 0.000 0.984 111 D CA 1.255 55.312 54.000 0.095 0.000 0.834 111 D CB -0.149 40.685 40.800 0.057 0.000 0.955 111 D HN 0.467 nan 8.370 nan 0.000 0.465 112 E N -0.555 119.785 120.200 0.234 0.000 2.072 112 E HA -0.145 4.211 4.350 0.010 0.000 0.190 112 E C 1.969 178.908 176.600 0.565 0.000 0.982 112 E CA 0.525 57.150 56.400 0.375 0.000 0.803 112 E CB -0.092 29.832 29.700 0.374 0.000 0.755 112 E HN 0.302 nan 8.360 nan 0.000 0.453 113 Y N 1.367 121.861 120.300 0.324 0.000 2.165 113 Y HA -0.227 4.329 4.550 0.009 0.000 0.286 113 Y C 2.363 178.309 175.900 0.078 0.000 1.155 113 Y CA 1.236 59.526 58.100 0.316 0.000 1.164 113 Y CB -0.459 38.170 38.460 0.282 0.000 0.978 113 Y HN -0.074 nan 8.280 nan 0.000 0.513 114 K N 0.759 121.294 120.400 0.224 0.000 2.032 114 K HA -0.224 4.103 4.320 0.010 0.000 0.209 114 K C 1.895 178.486 176.600 -0.015 0.000 1.048 114 K CA 1.890 58.227 56.287 0.084 0.000 0.927 114 K CB -0.441 32.104 32.500 0.074 0.000 0.712 114 K HN 0.416 nan 8.250 nan 0.000 0.441 115 Q N -1.040 118.750 119.800 -0.017 0.000 2.124 115 Q HA -0.045 4.301 4.340 0.010 0.000 0.202 115 Q C 2.118 177.906 176.000 -0.353 0.000 0.977 115 Q CA 1.415 57.153 55.803 -0.108 0.000 0.850 115 Q CB -0.320 28.403 28.738 -0.024 0.000 0.901 115 Q HN 0.564 nan 8.270 nan 0.000 0.429 116 G N 0.863 109.231 108.800 -0.720 0.000 2.422 116 G HA2 -0.223 3.743 3.960 0.010 0.000 0.218 116 G HA3 -0.223 3.743 3.960 0.010 0.000 0.218 116 G C 1.384 175.890 174.900 -0.656 0.000 1.146 116 G CA 0.575 44.777 45.100 -1.496 0.000 0.769 116 G HN 0.219 nan 8.290 nan 0.000 0.547 117 I N 0.591 120.962 120.570 -0.333 0.000 2.252 117 I HA -0.103 4.073 4.170 0.010 0.000 0.245 117 I C 2.697 178.722 176.117 -0.153 0.000 1.102 117 I CA 0.942 62.138 61.300 -0.173 0.000 1.385 117 I CB -0.053 37.909 38.000 -0.063 0.000 1.064 117 I HN 0.083 nan 8.210 nan 0.000 0.414 118 E N 0.532 120.643 120.200 -0.149 0.000 2.051 118 E HA -0.234 4.122 4.350 0.010 0.000 0.192 118 E C 2.166 178.692 176.600 -0.124 0.000 0.991 118 E CA 1.184 57.518 56.400 -0.110 0.000 0.799 118 E CB -0.654 28.994 29.700 -0.087 0.000 0.748 118 E HN 0.359 nan 8.360 nan 0.000 0.449 119 L N 0.956 122.073 121.223 -0.177 0.000 2.017 119 L HA -0.121 4.225 4.340 0.010 0.000 0.208 119 L C 2.393 179.181 176.870 -0.137 0.000 1.073 119 L CA 2.042 56.786 54.840 -0.160 0.000 0.745 119 L CB -0.844 41.084 42.059 -0.219 0.000 0.894 119 L HN 0.062 nan 8.230 nan 0.000 0.432 120 T N -1.562 112.887 114.554 -0.175 0.000 2.995 120 T HA -0.146 4.210 4.350 0.010 0.000 0.269 120 T C 1.459 176.105 174.700 -0.090 0.000 1.091 120 T CA 1.273 63.296 62.100 -0.129 0.000 1.128 120 T CB -0.249 68.524 68.868 -0.159 0.000 0.891 120 T HN 0.538 nan 8.240 nan 0.000 0.492 121 D N 0.578 120.924 120.400 -0.090 0.000 2.123 121 D HA -0.003 4.643 4.640 0.010 0.000 0.200 121 D C 2.232 178.500 176.300 -0.054 0.000 0.976 121 D CA 1.113 55.074 54.000 -0.065 0.000 0.831 121 D CB 0.069 40.832 40.800 -0.061 0.000 0.974 121 D HN 0.290 nan 8.370 nan 0.000 0.469 122 K N 0.173 120.539 120.400 -0.057 0.000 2.032 122 K HA -0.115 4.211 4.320 0.010 0.000 0.209 122 K C 1.978 178.554 176.600 -0.039 0.000 1.048 122 K CA 1.223 57.483 56.287 -0.045 0.000 0.927 122 K CB -0.079 32.393 32.500 -0.046 0.000 0.712 122 K HN 0.288 nan 8.250 nan 0.000 0.441 123 E N -0.408 119.765 120.200 -0.045 0.000 2.478 123 E HA -0.052 4.304 4.350 0.010 0.000 0.198 123 E C 0.801 177.383 176.600 -0.031 0.000 1.046 123 E CA 0.465 56.844 56.400 -0.035 0.000 0.870 123 E CB 0.098 29.778 29.700 -0.034 0.000 0.818 123 E HN 0.533 nan 8.360 nan 0.000 0.527 124 G N 2.836 111.615 108.800 -0.035 0.000 2.160 124 G HA2 -0.259 3.707 3.960 0.010 0.000 0.251 124 G HA3 -0.259 3.707 3.960 0.010 0.000 0.251 124 G C -0.063 174.818 174.900 -0.032 0.000 1.008 124 G CA 0.432 45.513 45.100 -0.031 0.000 0.724 124 G HN 0.266 nan 8.290 nan 0.000 0.514 125 D N 0.626 121.003 120.400 -0.038 0.000 2.563 125 D HA 0.284 4.930 4.640 0.010 0.000 0.222 125 D C 1.417 177.691 176.300 -0.044 0.000 1.145 125 D CA -0.412 53.566 54.000 -0.036 0.000 1.001 125 D CB -0.089 40.691 40.800 -0.034 0.000 1.049 125 D HN 0.294 nan 8.370 nan 0.000 0.515 126 D N 1.460 121.836 120.400 -0.040 0.000 2.133 126 D HA -0.152 4.494 4.640 0.010 0.000 0.195 126 D C 1.980 178.250 176.300 -0.050 0.000 0.997 126 D CA 0.926 54.900 54.000 -0.044 0.000 0.840 126 D CB 0.474 41.253 40.800 -0.036 0.000 0.947 126 D HN 0.279 nan 8.370 nan 0.000 0.452 127 V N 1.274 121.161 119.914 -0.045 0.000 2.261 127 V HA -0.229 3.897 4.120 0.010 0.000 0.246 127 V C 2.630 178.684 176.094 -0.067 0.000 1.047 127 V CA 1.990 64.259 62.300 -0.051 0.000 1.015 127 V CB -0.861 30.940 31.823 -0.037 0.000 0.642 127 V HN 0.208 nan 8.190 nan 0.000 0.446 128 T N 0.109 114.630 114.554 -0.055 0.000 2.746 128 T HA -0.215 4.141 4.350 0.010 0.000 0.267 128 T C 1.921 176.569 174.700 -0.087 0.000 1.039 128 T CA 1.615 63.681 62.100 -0.057 0.000 1.142 128 T CB -0.519 68.332 68.868 -0.027 0.000 0.866 128 T HN 0.522 nan 8.240 nan 0.000 0.444 129 N N 1.193 119.843 118.700 -0.085 0.000 2.021 129 N HA -0.204 4.542 4.740 0.010 0.000 0.198 129 N C 1.447 176.900 175.510 -0.096 0.000 1.041 129 N CA 2.108 55.104 53.050 -0.090 0.000 0.862 129 N CB -0.304 38.138 38.487 -0.076 0.000 1.048 129 N HN 0.259 nan 8.380 nan 0.000 0.427 130 D N 0.401 120.741 120.400 -0.099 0.000 2.104 130 D HA -0.115 4.531 4.640 0.010 0.000 0.194 130 D C 2.178 178.360 176.300 -0.197 0.000 0.994 130 D CA 0.897 54.827 54.000 -0.117 0.000 0.830 130 D CB -0.165 40.577 40.800 -0.097 0.000 0.959 130 D HN 0.305 nan 8.370 nan 0.000 0.452 131 M N -0.336 119.108 119.600 -0.261 0.000 2.073 131 M HA -0.205 4.281 4.480 0.010 0.000 0.258 131 M C 1.719 177.597 176.300 -0.704 0.000 1.070 131 M CA 1.165 56.148 55.300 -0.529 0.000 1.103 131 M CB -0.217 32.143 32.600 -0.401 0.000 1.321 131 M HN 0.115 nan 8.290 nan 0.000 0.405 132 L N 0.047 121.101 121.223 -0.282 0.000 2.083 132 L HA -0.167 4.179 4.340 0.010 0.000 0.209 132 L C 2.203 179.140 176.870 0.111 0.000 1.083 132 L CA 1.673 56.509 54.840 -0.005 0.000 0.752 132 L CB -1.024 41.027 42.059 -0.014 0.000 0.899 132 L HN 0.320 nan 8.230 nan 0.000 0.433 133 I N -0.775 119.785 120.570 -0.016 0.000 2.179 133 I HA -0.321 3.855 4.170 0.010 0.000 0.242 133 I C 2.596 178.726 176.117 0.022 0.000 1.088 133 I CA 1.246 62.556 61.300 0.017 0.000 1.357 133 I CB -0.508 37.477 38.000 -0.024 0.000 1.051 133 I HN 0.218 nan 8.210 nan 0.000 0.409 134 A N 0.818 123.588 122.820 -0.084 0.000 1.908 134 A HA -0.219 4.107 4.320 0.010 0.000 0.218 134 A C 2.235 179.891 177.584 0.120 0.000 1.181 134 A CA 1.644 53.643 52.037 -0.064 0.000 0.627 134 A CB -1.132 17.743 19.000 -0.209 0.000 0.818 134 A HN 0.418 nan 8.150 nan 0.000 0.445 135 F N -0.442 119.589 119.950 0.135 0.000 2.163 135 F HA -0.114 4.419 4.527 0.010 0.000 0.297 135 F C 2.405 178.283 175.800 0.131 0.000 1.094 135 F CA 1.264 59.365 58.000 0.169 0.000 1.290 135 F CB -0.101 39.142 39.000 0.405 0.000 1.017 135 F HN 0.183 nan 8.300 nan 0.000 0.483 136 K N 1.195 121.814 120.400 0.365 0.000 2.097 136 K HA -0.170 4.156 4.320 0.010 0.000 0.206 136 K C 2.172 178.850 176.600 0.129 0.000 1.049 136 K CA 1.098 57.503 56.287 0.196 0.000 0.933 136 K CB -0.248 32.374 32.500 0.205 0.000 0.717 136 K HN 0.174 nan 8.250 nan 0.000 0.442 137 A N 0.479 123.368 122.820 0.115 0.000 1.892 137 A HA -0.228 4.098 4.320 0.010 0.000 0.218 137 A C 2.237 179.847 177.584 0.044 0.000 1.188 137 A CA 2.312 54.388 52.037 0.065 0.000 0.631 137 A CB -1.124 17.903 19.000 0.045 0.000 0.822 137 A HN 0.449 nan 8.150 nan 0.000 0.447 138 S N -0.595 115.132 115.700 0.045 0.000 2.348 138 S HA -0.126 4.351 4.470 0.010 0.000 0.221 138 S C 1.924 176.478 174.600 -0.077 0.000 1.033 138 S CA 1.407 59.562 58.200 -0.074 0.000 1.010 138 S CB -0.549 62.631 63.200 -0.033 0.000 0.891 138 S HN 0.461 nan 8.310 nan 0.000 0.442 139 I N 1.815 122.475 120.570 0.150 0.000 2.118 139 I HA -0.245 3.931 4.170 0.010 0.000 0.241 139 I C 2.170 178.398 176.117 0.185 0.000 1.070 139 I CA 1.729 63.177 61.300 0.247 0.000 1.327 139 I CB -0.485 37.585 38.000 0.116 0.000 1.034 139 I HN 0.298 nan 8.210 nan 0.000 0.405 140 D N 0.573 121.048 120.400 0.126 0.000 2.149 140 D HA -0.217 4.429 4.640 0.010 0.000 0.198 140 D C 2.061 178.485 176.300 0.206 0.000 0.990 140 D CA 1.235 55.319 54.000 0.140 0.000 0.839 140 D CB -0.224 40.634 40.800 0.096 0.000 0.948 140 D HN 0.329 nan 8.370 nan 0.000 0.460 141 K N -0.068 120.426 120.400 0.157 0.000 2.026 141 K HA -0.174 4.152 4.320 0.010 0.000 0.208 141 K C 2.109 178.886 176.600 0.295 0.000 1.048 141 K CA 1.123 57.568 56.287 0.262 0.000 0.929 141 K CB 0.026 32.585 32.500 0.098 0.000 0.713 141 K HN 0.139 nan 8.250 nan 0.000 0.439 142 H N 0.706 119.946 119.070 0.283 0.000 2.319 142 H HA -0.132 4.429 4.556 0.010 0.000 0.299 142 H C 2.237 177.773 175.328 0.347 0.000 1.092 142 H CA 1.763 58.006 56.048 0.325 0.000 1.302 142 H CB -0.413 29.617 29.762 0.447 0.000 1.373 142 H HN 0.247 nan 8.280 nan 0.000 0.497 143 I N -0.231 120.581 120.570 0.403 0.000 2.163 143 I HA -0.297 3.879 4.170 0.010 0.000 0.243 143 I C 2.690 178.983 176.117 0.293 0.000 1.085 143 I CA 1.530 63.010 61.300 0.300 0.000 1.347 143 I CB -0.359 37.763 38.000 0.202 0.000 1.044 143 I HN 0.295 nan 8.210 nan 0.000 0.408 144 W N 1.783 123.164 121.300 0.135 0.000 2.335 144 W HA -0.237 4.429 4.660 0.010 0.000 0.311 144 W C 2.321 178.895 176.519 0.091 0.000 1.213 144 W CA 1.532 58.933 57.345 0.093 0.000 1.274 144 W CB -0.455 29.039 29.460 0.057 0.000 1.148 144 W HN -0.015 nan 8.180 nan 0.000 0.498 145 M N -0.563 118.719 119.600 -0.529 0.000 2.067 145 M HA -0.161 4.325 4.480 0.010 0.000 0.260 145 M C 2.206 178.222 176.300 -0.474 0.000 1.069 145 M CA 1.996 56.788 55.300 -0.846 0.000 1.117 145 M CB -1.154 30.995 32.600 -0.752 0.000 1.334 145 M HN -0.009 nan 8.290 nan 0.000 0.407 146 F N 0.539 120.438 119.950 -0.086 0.000 2.186 146 F HA -0.143 4.389 4.527 0.009 0.000 0.299 146 F C 2.481 178.344 175.800 0.105 0.000 1.090 146 F CA 1.214 59.217 58.000 0.004 0.000 1.307 146 F CB -0.375 38.607 39.000 -0.030 0.000 1.019 146 F HN 0.045 nan 8.300 nan 0.000 0.489 147 K N 0.154 120.681 120.400 0.212 0.000 2.057 147 K HA -0.102 4.224 4.320 0.010 0.000 0.206 147 K C 2.354 179.021 176.600 0.111 0.000 1.050 147 K CA 1.068 57.456 56.287 0.168 0.000 0.935 147 K CB -0.458 32.138 32.500 0.160 0.000 0.715 147 K HN 0.228 nan 8.250 nan 0.000 0.439 148 A N 1.315 124.145 122.820 0.015 0.000 1.877 148 A HA -0.198 4.128 4.320 0.010 0.000 0.216 148 A C 1.989 179.571 177.584 -0.002 0.000 1.186 148 A CA 1.303 53.324 52.037 -0.028 0.000 0.620 148 A CB -0.800 18.082 19.000 -0.197 0.000 0.822 148 A HN 0.396 nan 8.150 nan 0.000 0.443 149 F N 0.556 120.431 119.950 -0.124 0.000 2.120 149 F HA -0.160 4.373 4.527 0.011 0.000 0.300 149 F C 1.611 177.412 175.800 0.000 0.000 1.095 149 F CA 1.827 59.786 58.000 -0.069 0.000 1.249 149 F CB -0.182 38.777 39.000 -0.068 0.000 0.995 149 F HN 0.127 nan 8.300 nan 0.000 0.480 150 L N 0.143 121.419 121.223 0.087 0.000 2.610 150 L HA 0.155 4.501 4.340 0.010 0.000 0.232 150 L C 1.713 178.555 176.870 -0.046 0.000 1.149 150 L CA 0.656 55.507 54.840 0.017 0.000 0.872 150 L CB -1.005 41.158 42.059 0.173 0.000 0.992 150 L HN 0.502 nan 8.230 nan 0.000 0.447 151 G N -0.098 108.668 108.800 -0.056 0.000 2.143 151 G HA2 -0.233 3.733 3.960 0.010 0.000 0.248 151 G HA3 -0.233 3.733 3.960 0.010 0.000 0.248 151 G C 0.150 175.058 174.900 0.014 0.000 0.991 151 G CA 0.056 45.136 45.100 -0.034 0.000 0.689 151 G HN 0.211 nan 8.290 nan 0.000 0.522 152 K N -0.063 120.363 120.400 0.044 0.000 2.221 152 K HA 0.833 5.159 4.320 0.010 0.000 0.243 152 K C 0.526 177.184 176.600 0.098 0.000 0.968 152 K CA -0.096 56.230 56.287 0.065 0.000 0.846 152 K CB 1.746 34.288 32.500 0.070 0.000 1.141 152 K HN 0.622 nan 8.250 nan 0.000 0.434 153 A N 1.951 124.830 122.820 0.098 0.000 2.332 153 A HA 0.350 4.676 4.320 0.010 0.000 0.258 153 A C -1.574 176.097 177.584 0.144 0.000 1.087 153 A CA -1.043 51.070 52.037 0.126 0.000 0.802 153 A CB -0.135 18.919 19.000 0.090 0.000 1.042 153 A HN 0.386 nan 8.150 nan 0.000 0.489 154 P HA -0.090 nan 4.420 nan 0.000 0.216 154 P C 0.632 178.008 177.300 0.128 0.000 1.150 154 P CA 1.148 64.364 63.100 0.194 0.000 0.837 154 P CB 0.058 31.895 31.700 0.227 0.000 0.786 155 L N -1.091 120.189 121.223 0.095 0.000 2.741 155 L HA 0.204 4.550 4.340 0.010 0.000 0.237 155 L C 1.233 178.137 176.870 0.057 0.000 1.178 155 L CA -0.356 54.525 54.840 0.068 0.000 0.973 155 L CB -0.680 41.411 42.059 0.052 0.000 1.255 155 L HN 0.137 nan 8.230 nan 0.000 0.498 156 E N 0.000 120.238 120.200 0.064 0.000 2.725 156 E HA 0.000 4.356 4.350 0.010 0.000 0.291 156 E CA 0.000 56.431 56.400 0.051 0.000 0.976 156 E CB 0.000 29.729 29.700 0.048 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440