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 1esl_1_A DATA FIRST_RESID 1 DATA SEQUENCE WSYNTSTEAM TYDEASAYcQ QRYTHLVAIQ NKEEIEYLNS ILSYSPSYYW DATA SEQUENCE IGIRKVNNVW VWVGTQKPLT EEAKNWAPGE PNNRQKDEDc VEIYIKREKD DATA SEQUENCE VGMWNDERcS KKKLALcYTA AcTNTScSGH GEcVETINNY TcKcDPGFSG DATA SEQUENCE LKcEQIV 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.332 176.519 -0.311 0.000 1.175 1 W CA 0.000 57.257 57.345 -0.146 0.000 1.226 1 W CB 0.000 29.392 29.460 -0.114 0.000 1.126 2 S N -0.077 115.599 115.700 -0.040 0.000 2.689 2 S HA 0.891 5.361 4.470 -0.000 0.000 0.306 2 S C -1.603 172.776 174.600 -0.367 0.000 1.104 2 S CA -0.772 57.308 58.200 -0.201 0.000 0.973 2 S CB 2.209 65.391 63.200 -0.030 0.000 1.121 2 S HN 0.454 nan 8.310 nan 0.000 0.523 3 Y N -0.166 120.142 120.300 0.013 0.000 2.485 3 Y HA 0.661 5.211 4.550 -0.000 0.000 0.345 3 Y C 0.023 175.834 175.900 -0.147 0.000 0.998 3 Y CA -0.769 57.292 58.100 -0.065 0.000 1.059 3 Y CB 2.098 40.556 38.460 -0.004 0.000 1.234 3 Y HN 0.840 nan 8.280 nan 0.000 0.461 4 N N -0.902 117.753 118.700 -0.075 0.000 2.591 4 N HA 0.652 5.392 4.740 -0.000 0.000 0.263 4 N C -1.490 174.003 175.510 -0.029 0.000 1.308 4 N CA -0.928 52.023 53.050 -0.164 0.000 0.837 4 N CB 2.331 40.464 38.487 -0.590 0.000 1.548 4 N HN 0.627 nan 8.380 nan 0.000 0.493 5 T N -2.506 112.099 114.554 0.085 0.000 2.916 5 T HA 0.725 5.075 4.350 -0.000 0.000 0.292 5 T C -0.157 174.674 174.700 0.218 0.000 1.064 5 T CA -0.846 61.361 62.100 0.178 0.000 1.011 5 T CB 1.111 70.113 68.868 0.224 0.000 1.152 5 T HN 0.440 nan 8.240 nan 0.000 0.510 6 S N 0.165 115.925 115.700 0.100 0.000 2.632 6 S HA 0.390 4.860 4.470 -0.000 0.000 0.267 6 S C 1.360 175.946 174.600 -0.024 0.000 1.276 6 S CA -0.029 58.125 58.200 -0.076 0.000 0.998 6 S CB 0.686 63.544 63.200 -0.570 0.000 0.953 6 S HN 1.021 nan 8.310 nan 0.000 0.547 7 T N -2.294 112.248 114.554 -0.021 0.000 3.031 7 T HA 0.173 4.523 4.350 -0.000 0.000 0.254 7 T C 0.546 175.198 174.700 -0.079 0.000 1.060 7 T CA 0.171 62.256 62.100 -0.026 0.000 1.135 7 T CB -0.339 68.537 68.868 0.013 0.000 0.896 7 T HN 0.735 nan 8.240 nan 0.000 0.472 8 E N 1.392 121.531 120.200 -0.102 0.000 2.266 8 E HA 0.557 4.907 4.350 -0.000 0.000 0.277 8 E C -0.705 175.809 176.600 -0.143 0.000 1.018 8 E CA -0.661 55.675 56.400 -0.108 0.000 0.840 8 E CB 1.512 31.166 29.700 -0.077 0.000 1.082 8 E HN 0.451 nan 8.360 nan 0.000 0.395 9 A N 5.013 127.756 122.820 -0.128 0.000 2.388 9 A HA 0.521 4.840 4.320 -0.000 0.000 0.257 9 A C 0.024 177.576 177.584 -0.052 0.000 1.095 9 A CA -0.162 51.800 52.037 -0.124 0.000 0.791 9 A CB 0.180 19.093 19.000 -0.144 0.000 1.029 9 A HN 0.691 nan 8.150 nan 0.000 0.489 10 M N 0.594 120.205 119.600 0.019 0.000 2.721 10 M HA 0.554 5.034 4.480 -0.000 0.000 0.271 10 M C -0.101 176.353 176.300 0.257 0.000 1.259 10 M CA -0.646 54.704 55.300 0.083 0.000 0.835 10 M CB 1.394 34.003 32.600 0.014 0.000 1.689 10 M HN 0.646 nan 8.290 nan 0.000 0.470 11 T N -1.470 113.209 114.554 0.208 0.000 2.748 11 T HA 0.133 4.483 4.350 -0.000 0.000 0.304 11 T C 0.695 175.473 174.700 0.129 0.000 1.041 11 T CA 0.035 62.294 62.100 0.265 0.000 1.033 11 T CB 0.694 69.642 68.868 0.134 0.000 0.995 11 T HN 0.732 nan 8.240 nan 0.000 0.536 12 Y N 1.071 121.153 120.300 -0.363 0.000 2.128 12 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 12 Y C 2.099 177.828 175.900 -0.285 0.000 1.154 12 Y CA 2.281 59.904 58.100 -0.796 0.000 1.149 12 Y CB -0.500 37.336 38.460 -1.041 0.000 0.976 12 Y HN 0.696 nan 8.280 nan 0.000 0.505 13 D N 0.052 120.431 120.400 -0.036 0.000 2.178 13 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 13 D C 1.929 178.181 176.300 -0.080 0.000 0.980 13 D CA 1.616 55.596 54.000 -0.034 0.000 0.842 13 D CB -0.168 40.660 40.800 0.047 0.000 0.948 13 D HN 0.613 nan 8.370 nan 0.000 0.472 14 E N 0.709 120.883 120.200 -0.043 0.000 2.072 14 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 14 E C 2.168 178.758 176.600 -0.017 0.000 0.982 14 E CA 0.806 57.201 56.400 -0.009 0.000 0.803 14 E CB -0.016 29.696 29.700 0.020 0.000 0.755 14 E HN 0.152 nan 8.360 nan 0.000 0.453 15 A N 1.084 123.867 122.820 -0.061 0.000 1.908 15 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 15 A C 2.279 179.818 177.584 -0.075 0.000 1.181 15 A CA 1.926 53.939 52.037 -0.040 0.000 0.627 15 A CB -0.759 18.255 19.000 0.023 0.000 0.818 15 A HN 0.234 nan 8.150 nan 0.000 0.445 16 S N -0.394 115.127 115.700 -0.297 0.000 2.359 16 S HA -0.094 4.375 4.470 -0.000 0.000 0.224 16 S C 2.192 176.711 174.600 -0.135 0.000 1.035 16 S CA 1.802 59.855 58.200 -0.245 0.000 1.018 16 S CB -0.527 62.465 63.200 -0.347 0.000 0.876 16 S HN 0.881 nan 8.310 nan 0.000 0.448 17 A N -0.117 122.654 122.820 -0.082 0.000 1.933 17 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 17 A C 2.026 179.603 177.584 -0.012 0.000 1.175 17 A CA 1.651 53.654 52.037 -0.057 0.000 0.628 17 A CB -1.181 17.806 19.000 -0.022 0.000 0.814 17 A HN 0.779 nan 8.150 nan 0.000 0.444 18 Y N 0.162 120.414 120.300 -0.081 0.000 2.114 18 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 18 Y C 2.631 178.504 175.900 -0.044 0.000 1.143 18 Y CA 1.880 59.951 58.100 -0.049 0.000 1.135 18 Y CB -0.757 37.705 38.460 0.003 0.000 0.980 18 Y HN 0.371 nan 8.280 nan 0.000 0.499 19 c N 0.610 119.337 118.600 0.213 0.000 2.413 19 c HA -0.226 4.344 4.570 -0.000 0.000 0.276 19 c C 2.604 176.646 174.090 -0.080 0.000 1.248 19 c CA 1.607 58.026 56.329 0.151 0.000 1.742 19 c CB -1.206 41.410 42.510 0.175 0.000 2.017 19 c HN 0.649 nan 8.230 nan 0.000 0.481 20 Q N -0.380 119.295 119.800 -0.208 0.000 2.123 20 Q HA -0.183 4.157 4.340 -0.000 0.000 0.199 20 Q C 2.417 178.279 176.000 -0.231 0.000 0.966 20 Q CA 0.907 56.545 55.803 -0.275 0.000 0.845 20 Q CB -0.305 28.223 28.738 -0.350 0.000 0.907 20 Q HN 0.651 nan 8.270 nan 0.000 0.439 21 Q N 0.961 120.620 119.800 -0.235 0.000 2.123 21 Q HA -0.115 4.225 4.340 -0.000 0.000 0.199 21 Q C 1.644 177.433 176.000 -0.351 0.000 0.966 21 Q CA 1.333 56.989 55.803 -0.247 0.000 0.845 21 Q CB 0.271 28.881 28.738 -0.214 0.000 0.907 21 Q HN 0.309 nan 8.270 nan 0.000 0.439 22 R N -1.872 118.307 120.500 -0.535 0.000 2.123 22 R HA 0.084 4.424 4.340 -0.000 0.000 0.209 22 R C 0.557 176.342 176.300 -0.859 0.000 1.078 22 R CA 0.593 56.184 56.100 -0.848 0.000 1.028 22 R CB 0.380 29.854 30.300 -1.377 0.000 0.939 22 R HN 0.125 nan 8.270 nan 0.000 0.463 23 Y N -1.580 118.596 120.300 -0.205 0.000 3.326 23 Y HA 0.310 4.860 4.550 -0.000 0.000 0.306 23 Y C 1.777 177.533 175.900 -0.241 0.000 1.652 23 Y CA -0.615 57.371 58.100 -0.189 0.000 0.810 23 Y CB -0.040 38.325 38.460 -0.159 0.000 1.269 23 Y HN -0.325 nan 8.280 nan 0.000 0.744 24 T N -1.292 113.154 114.554 -0.181 0.000 2.980 24 T HA 0.124 4.474 4.350 -0.000 0.000 0.239 24 T C -0.255 174.276 174.700 -0.283 0.000 1.011 24 T CA 1.120 63.017 62.100 -0.338 0.000 1.171 24 T CB -0.010 68.461 68.868 -0.661 0.000 0.873 24 T HN 0.409 nan 8.240 nan 0.000 0.431 25 H N -1.437 117.380 119.070 -0.422 0.000 2.849 25 H HA 0.400 4.955 4.556 -0.000 0.000 0.271 25 H C -1.430 173.926 175.328 0.046 0.000 1.461 25 H CA -1.027 54.961 56.048 -0.100 0.000 1.146 25 H CB 0.202 29.987 29.762 0.038 0.000 1.834 25 H HN 0.032 nan 8.280 nan 0.000 0.555 26 L N 1.484 123.031 121.223 0.541 0.000 2.483 26 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 26 L C 0.996 178.080 176.870 0.357 0.000 1.213 26 L CA -0.125 54.926 54.840 0.352 0.000 0.843 26 L CB 0.371 42.593 42.059 0.271 0.000 1.107 26 L HN 0.249 nan 8.230 nan 0.000 0.487 27 V N 3.390 123.437 119.914 0.223 0.000 2.694 27 V HA 0.231 4.351 4.120 -0.000 0.000 0.306 27 V C 0.503 176.448 176.094 -0.249 0.000 1.054 27 V CA -0.104 62.171 62.300 -0.041 0.000 1.161 27 V CB 1.079 32.868 31.823 -0.057 0.000 0.916 27 V HN 0.833 nan 8.190 nan 0.000 0.490 28 A N 7.569 129.934 122.820 -0.759 0.000 2.317 28 A HA 0.780 5.100 4.320 -0.000 0.000 0.327 28 A C -0.587 176.287 177.584 -1.185 0.000 1.178 28 A CA -0.679 50.722 52.037 -1.060 0.000 0.817 28 A CB 0.758 19.262 19.000 -0.826 0.000 1.189 28 A HN 0.801 nan 8.150 nan 0.000 0.489 29 I N 1.905 121.493 120.570 -1.637 0.000 2.378 29 I HA 0.221 4.390 4.170 -0.000 0.000 0.291 29 I C 0.850 176.712 176.117 -0.425 0.000 0.992 29 I CA -0.123 60.788 61.300 -0.649 0.000 1.154 29 I CB 2.006 39.865 38.000 -0.236 0.000 1.315 29 I HN 0.881 nan 8.210 nan 0.000 0.448 30 Q N 4.017 123.759 119.800 -0.097 0.000 2.339 30 Q HA 0.097 4.437 4.340 -0.000 0.000 0.205 30 Q C -0.411 175.617 176.000 0.046 0.000 0.925 30 Q CA 0.492 56.289 55.803 -0.010 0.000 0.898 30 Q CB 0.320 29.064 28.738 0.010 0.000 1.013 30 Q HN 0.836 nan 8.270 nan 0.000 0.504 31 N N -2.356 116.378 118.700 0.057 0.000 3.227 31 N HA 0.112 4.852 4.740 -0.000 0.000 0.241 31 N C -0.488 175.053 175.510 0.051 0.000 1.480 31 N CA -0.692 52.388 53.050 0.051 0.000 0.886 31 N CB 0.515 39.021 38.487 0.031 0.000 1.406 31 N HN -0.377 nan 8.380 nan 0.000 0.514 32 K N -0.178 120.238 120.400 0.027 0.000 2.288 32 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 32 K C 0.676 177.296 176.600 0.034 0.000 1.048 32 K CA 0.869 57.166 56.287 0.016 0.000 0.956 32 K CB -0.167 32.326 32.500 -0.012 0.000 0.746 32 K HN 0.552 nan 8.250 nan 0.000 0.461 33 E N 1.352 121.576 120.200 0.040 0.000 2.110 33 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 33 E C 1.848 178.505 176.600 0.095 0.000 0.988 33 E CA 1.003 57.436 56.400 0.055 0.000 0.804 33 E CB 0.023 29.746 29.700 0.038 0.000 0.745 33 E HN 0.457 nan 8.360 nan 0.000 0.458 34 E N 0.275 120.536 120.200 0.101 0.000 2.077 34 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 34 E C 2.238 178.904 176.600 0.111 0.000 0.989 34 E CA 0.653 57.139 56.400 0.143 0.000 0.800 34 E CB -0.104 29.689 29.700 0.156 0.000 0.746 34 E HN 0.238 nan 8.360 nan 0.000 0.452 35 I N 1.045 121.662 120.570 0.078 0.000 2.226 35 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 35 I C 2.644 178.782 176.117 0.036 0.000 1.100 35 I CA 1.161 62.494 61.300 0.056 0.000 1.374 35 I CB -0.214 37.827 38.000 0.067 0.000 1.057 35 I HN 0.142 nan 8.210 nan 0.000 0.413 36 E N 0.528 120.758 120.200 0.050 0.000 2.077 36 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 36 E C 2.266 178.893 176.600 0.044 0.000 0.989 36 E CA 1.474 57.898 56.400 0.040 0.000 0.800 36 E CB -0.194 29.535 29.700 0.048 0.000 0.746 36 E HN 0.506 nan 8.360 nan 0.000 0.452 37 Y N 1.104 121.387 120.300 -0.028 0.000 2.114 37 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 37 Y C 1.977 177.819 175.900 -0.097 0.000 1.143 37 Y CA 1.792 59.868 58.100 -0.040 0.000 1.135 37 Y CB -0.370 38.082 38.460 -0.013 0.000 0.980 37 Y HN 0.016 nan 8.280 nan 0.000 0.499 38 L N 0.348 121.445 121.223 -0.210 0.000 2.083 38 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 38 L C 2.208 178.906 176.870 -0.285 0.000 1.083 38 L CA 1.823 56.439 54.840 -0.374 0.000 0.752 38 L CB -0.675 41.198 42.059 -0.310 0.000 0.899 38 L HN 0.304 nan 8.230 nan 0.000 0.433 39 N N -0.879 117.730 118.700 -0.152 0.000 2.396 39 N HA -0.126 4.614 4.740 -0.000 0.000 0.180 39 N C 1.785 177.240 175.510 -0.092 0.000 1.028 39 N CA 1.116 54.120 53.050 -0.077 0.000 0.893 39 N CB 0.201 38.679 38.487 -0.014 0.000 0.967 39 N HN 0.123 nan 8.380 nan 0.000 0.440 40 S N -0.253 115.355 115.700 -0.154 0.000 2.356 40 S HA 0.054 4.524 4.470 -0.000 0.000 0.219 40 S C 1.697 176.182 174.600 -0.192 0.000 1.036 40 S CA 0.346 58.461 58.200 -0.142 0.000 0.965 40 S CB -0.138 62.983 63.200 -0.131 0.000 0.864 40 S HN 0.316 nan 8.310 nan 0.000 0.471 41 I N 1.570 121.922 120.570 -0.363 0.000 2.546 41 I HA 0.107 4.277 4.170 -0.000 0.000 0.255 41 I C 0.150 176.142 176.117 -0.207 0.000 1.163 41 I CA 0.623 61.728 61.300 -0.324 0.000 1.457 41 I CB -0.116 37.532 38.000 -0.587 0.000 1.092 41 I HN 0.128 nan 8.210 nan 0.000 0.434 42 L N 0.306 121.398 121.223 -0.218 0.000 2.395 42 L HA 0.201 4.541 4.340 -0.000 0.000 0.269 42 L C 0.742 177.610 176.870 -0.004 0.000 1.133 42 L CA -0.354 54.399 54.840 -0.145 0.000 0.812 42 L CB 0.595 42.465 42.059 -0.315 0.000 1.125 42 L HN -0.067 nan 8.230 nan 0.000 0.452 43 S N 0.468 116.212 115.700 0.074 0.000 2.564 43 S HA 0.108 4.578 4.470 -0.000 0.000 0.278 43 S C -0.466 174.250 174.600 0.193 0.000 1.333 43 S CA -0.311 57.960 58.200 0.119 0.000 1.048 43 S CB 0.290 63.544 63.200 0.090 0.000 0.900 43 S HN 0.325 nan 8.310 nan 0.000 0.505 44 Y N 2.817 123.152 120.300 0.058 0.000 2.526 44 Y HA 0.318 4.868 4.550 -0.000 0.000 0.330 44 Y C 0.328 176.203 175.900 -0.043 0.000 1.156 44 Y CA 0.088 58.212 58.100 0.040 0.000 1.419 44 Y CB 0.414 38.878 38.460 0.008 0.000 1.250 44 Y HN 0.487 nan 8.280 nan 0.000 0.540 45 S N 7.657 122.796 115.700 -0.935 0.000 2.557 45 S HA 0.428 4.898 4.470 -0.000 0.000 0.291 45 S C -2.027 171.699 174.600 -1.456 0.000 1.116 45 S CA -1.659 55.965 58.200 -0.960 0.000 0.992 45 S CB 1.600 64.352 63.200 -0.746 0.000 1.028 45 S HN 0.617 nan 8.310 nan 0.000 0.484 46 P HA -0.024 nan 4.420 nan 0.000 0.230 46 P C 0.937 177.769 177.300 -0.780 0.000 1.158 46 P CA 0.686 63.264 63.100 -0.870 0.000 0.769 46 P CB -0.071 31.411 31.700 -0.363 0.000 0.807 47 S N -3.186 112.107 115.700 -0.679 0.000 2.548 47 S HA 0.045 4.515 4.470 -0.000 0.000 0.215 47 S C 0.336 174.691 174.600 -0.409 0.000 0.976 47 S CA -0.553 57.381 58.200 -0.443 0.000 0.908 47 S CB -0.991 61.989 63.200 -0.367 0.000 0.781 47 S HN -0.006 nan 8.310 nan 0.000 0.519 48 Y N -0.294 119.792 120.300 -0.356 0.000 2.918 48 Y HA -0.265 4.285 4.550 -0.000 0.000 0.464 48 Y C -0.193 175.419 175.900 -0.480 0.000 1.212 48 Y CA 0.284 58.231 58.100 -0.254 0.000 2.442 48 Y CB -1.193 37.276 38.460 0.013 0.000 1.248 48 Y HN 0.339 nan 8.280 nan 0.000 0.636 49 Y N -2.269 118.024 120.300 -0.012 0.000 2.512 49 Y HA 0.428 4.978 4.550 -0.000 0.000 0.348 49 Y C -0.724 175.142 175.900 -0.057 0.000 0.990 49 Y CA -1.551 56.503 58.100 -0.076 0.000 1.033 49 Y CB 1.194 39.654 38.460 0.000 0.000 1.259 49 Y HN 0.419 nan 8.280 nan 0.000 0.461 50 W N 5.008 126.421 121.300 0.189 0.000 2.272 50 W HA 0.585 5.245 4.660 -0.000 0.000 0.318 50 W C 0.062 176.660 176.519 0.132 0.000 1.255 50 W CA -0.485 56.955 57.345 0.159 0.000 1.200 50 W CB 0.715 30.276 29.460 0.168 0.000 1.170 50 W HN 0.332 nan 8.180 nan 0.000 0.549 51 I N 0.232 121.021 120.570 0.365 0.000 2.982 51 I HA 0.808 4.978 4.170 -0.000 0.000 0.312 51 I C 0.699 176.982 176.117 0.278 0.000 1.041 51 I CA -1.372 60.048 61.300 0.201 0.000 1.053 51 I CB 1.502 39.488 38.000 -0.023 0.000 1.248 51 I HN 0.501 nan 8.210 nan 0.000 0.471 52 G N 3.449 112.426 108.800 0.295 0.000 3.714 52 G HA2 0.525 4.484 3.960 -0.000 0.000 0.276 52 G HA3 0.525 4.484 3.960 -0.000 0.000 0.276 52 G C -0.661 174.415 174.900 0.294 0.000 1.058 52 G CA -0.088 45.202 45.100 0.316 0.000 1.700 52 G HN 0.574 nan 8.290 nan 0.000 0.605 53 I N 0.184 120.807 120.570 0.087 0.000 2.686 53 I HA 0.686 4.856 4.170 -0.000 0.000 0.295 53 I C -1.233 174.894 176.117 0.017 0.000 1.114 53 I CA -1.169 60.036 61.300 -0.159 0.000 1.038 53 I CB 2.117 39.642 38.000 -0.791 0.000 1.238 53 I HN 0.102 nan 8.210 nan 0.000 0.420 54 R N 4.580 125.101 120.500 0.036 0.000 2.799 54 R HA 0.429 4.769 4.340 -0.000 0.000 0.270 54 R C -1.472 174.700 176.300 -0.212 0.000 1.010 54 R CA -1.048 55.023 56.100 -0.048 0.000 0.916 54 R CB 1.932 32.139 30.300 -0.154 0.000 1.228 54 R HN 0.510 nan 8.270 nan 0.000 0.469 55 K N 1.368 121.414 120.400 -0.590 0.000 2.263 55 K HA 0.406 4.725 4.320 -0.000 0.000 0.272 55 K C -1.034 175.279 176.600 -0.479 0.000 1.033 55 K CA -0.377 55.352 56.287 -0.929 0.000 0.884 55 K CB 0.954 32.590 32.500 -1.440 0.000 1.107 55 K HN 0.256 nan 8.250 nan 0.000 0.460 56 V N 5.716 125.432 119.914 -0.331 0.000 2.350 56 V HA 0.175 4.295 4.120 -0.000 0.000 0.285 56 V C 0.277 176.265 176.094 -0.178 0.000 1.014 56 V CA -0.921 61.258 62.300 -0.203 0.000 0.831 56 V CB 1.018 32.768 31.823 -0.123 0.000 1.000 56 V HN 1.104 nan 8.190 nan 0.000 0.433 57 N N 4.348 122.950 118.700 -0.164 0.000 2.688 57 N HA -0.250 4.490 4.740 -0.000 0.000 0.258 57 N C 0.742 176.167 175.510 -0.141 0.000 1.016 57 N CA 0.851 53.824 53.050 -0.128 0.000 0.747 57 N CB -0.470 37.967 38.487 -0.083 0.000 0.895 57 N HN 0.994 nan 8.380 nan 0.000 0.543 58 N N -1.337 117.238 118.700 -0.208 0.000 2.732 58 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 58 N C -1.037 174.348 175.510 -0.209 0.000 1.097 58 N CA 1.406 54.320 53.050 -0.227 0.000 0.812 58 N CB -0.272 38.138 38.487 -0.129 0.000 1.148 58 N HN 0.268 nan 8.380 nan 0.000 0.572 59 V N 0.142 119.935 119.914 -0.201 0.000 2.513 59 V HA 0.438 4.558 4.120 -0.000 0.000 0.299 59 V C 0.193 176.183 176.094 -0.172 0.000 1.035 59 V CA -0.621 61.623 62.300 -0.095 0.000 0.889 59 V CB 1.044 32.850 31.823 -0.028 0.000 0.988 59 V HN 0.158 nan 8.190 nan 0.000 0.440 60 W N 3.199 124.489 121.300 -0.016 0.000 2.316 60 W HA 0.617 5.277 4.660 -0.000 0.000 0.311 60 W C -0.381 176.038 176.519 -0.166 0.000 1.217 60 W CA -0.236 57.063 57.345 -0.076 0.000 1.199 60 W CB 1.305 30.765 29.460 0.001 0.000 1.202 60 W HN 0.296 nan 8.180 nan 0.000 0.528 61 V N 3.349 123.252 119.914 -0.018 0.000 2.638 61 V HA 0.302 4.422 4.120 -0.000 0.000 0.306 61 V C -0.896 175.127 176.094 -0.119 0.000 1.052 61 V CA -1.459 60.806 62.300 -0.058 0.000 0.885 61 V CB 1.126 32.950 31.823 0.002 0.000 0.999 61 V HN 0.453 nan 8.190 nan 0.000 0.424 62 W N 3.765 125.111 121.300 0.077 0.000 2.368 62 W HA 0.341 5.001 4.660 -0.000 0.000 0.316 62 W C 1.448 177.964 176.519 -0.006 0.000 1.375 62 W CA -0.263 57.095 57.345 0.022 0.000 1.261 62 W CB 1.045 30.513 29.460 0.014 0.000 1.298 62 W HN 0.637 nan 8.180 nan 0.000 0.539 63 V N 1.740 121.736 119.914 0.138 0.000 2.427 63 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 63 V C 1.867 177.883 176.094 -0.130 0.000 1.051 63 V CA 2.158 64.436 62.300 -0.037 0.000 1.048 63 V CB -1.313 30.420 31.823 -0.150 0.000 0.666 63 V HN 0.781 nan 8.190 nan 0.000 0.456 64 G N 1.086 109.829 108.800 -0.095 0.000 2.402 64 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 64 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 64 G C 1.696 176.750 174.900 0.257 0.000 1.162 64 G CA 1.710 46.899 45.100 0.148 0.000 0.777 64 G HN 0.693 nan 8.290 nan 0.000 0.539 65 T N -2.890 111.802 114.554 0.230 0.000 3.037 65 T HA 0.206 4.555 4.350 -0.000 0.000 0.251 65 T C 1.167 175.975 174.700 0.180 0.000 1.079 65 T CA 0.816 63.045 62.100 0.215 0.000 1.067 65 T CB 0.031 69.015 68.868 0.195 0.000 0.948 65 T HN 0.385 nan 8.240 nan 0.000 0.496 66 Q N 0.210 120.117 119.800 0.179 0.000 2.494 66 Q HA -0.146 4.194 4.340 -0.000 0.000 0.272 66 Q C -0.724 175.370 176.000 0.156 0.000 1.145 66 Q CA 0.641 56.530 55.803 0.144 0.000 0.943 66 Q CB -1.456 27.347 28.738 0.108 0.000 1.338 66 Q HN 0.606 nan 8.270 nan 0.000 0.492 67 K N 1.300 121.837 120.400 0.228 0.000 2.138 67 K HA 0.438 4.758 4.320 -0.000 0.000 0.263 67 K C -2.265 174.497 176.600 0.270 0.000 0.965 67 K CA -1.960 54.468 56.287 0.235 0.000 0.868 67 K CB 1.332 33.986 32.500 0.255 0.000 1.083 67 K HN -0.088 nan 8.250 nan 0.000 0.443 68 P HA -0.026 nan 4.420 nan 0.000 0.272 68 P C -0.555 176.885 177.300 0.233 0.000 1.230 68 P CA -0.598 62.597 63.100 0.160 0.000 0.788 68 P CB 0.562 32.337 31.700 0.125 0.000 0.949 69 L N 2.591 123.906 121.223 0.154 0.000 2.490 69 L HA 0.161 4.501 4.340 -0.000 0.000 0.274 69 L C 0.553 177.574 176.870 0.251 0.000 1.201 69 L CA 0.966 55.943 54.840 0.229 0.000 0.869 69 L CB -0.226 41.917 42.059 0.140 0.000 1.123 69 L HN 0.543 nan 8.230 nan 0.000 0.484 70 T N 0.688 115.413 114.554 0.285 0.000 2.952 70 T HA 0.407 4.757 4.350 -0.000 0.000 0.286 70 T C 0.744 175.537 174.700 0.155 0.000 1.024 70 T CA -0.751 61.465 62.100 0.194 0.000 1.029 70 T CB 1.220 70.196 68.868 0.179 0.000 1.094 70 T HN 0.592 nan 8.240 nan 0.000 0.515 71 E N 0.811 121.075 120.200 0.106 0.000 2.150 71 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 71 E C 1.872 178.497 176.600 0.041 0.000 0.985 71 E CA 1.394 57.835 56.400 0.070 0.000 0.814 71 E CB -0.173 29.560 29.700 0.056 0.000 0.752 71 E HN 0.983 nan 8.360 nan 0.000 0.466 72 E N 0.239 120.471 120.200 0.053 0.000 2.482 72 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 72 E C 1.634 178.256 176.600 0.036 0.000 1.047 72 E CA 0.797 57.216 56.400 0.032 0.000 0.869 72 E CB 0.120 29.841 29.700 0.035 0.000 0.836 72 E HN 0.130 nan 8.360 nan 0.000 0.520 73 A N 1.709 124.582 122.820 0.089 0.000 1.973 73 A HA 0.042 4.362 4.320 -0.000 0.000 0.210 73 A C 1.245 178.846 177.584 0.029 0.000 1.200 73 A CA -0.074 52.058 52.037 0.159 0.000 0.707 73 A CB -0.085 19.130 19.000 0.357 0.000 0.862 73 A HN 0.127 nan 8.150 nan 0.000 0.461 74 K N 0.979 121.329 120.400 -0.082 0.000 2.504 74 K HA -0.093 4.227 4.320 -0.000 0.000 0.278 74 K C -0.661 175.415 176.600 -0.873 0.000 1.025 74 K CA 0.775 56.771 56.287 -0.485 0.000 1.093 74 K CB -0.072 32.330 32.500 -0.164 0.000 0.873 74 K HN 0.269 nan 8.250 nan 0.000 0.483 75 N N 4.854 122.463 118.700 -1.817 0.000 2.622 75 N HA 0.159 4.899 4.740 -0.000 0.000 0.293 75 N C -1.756 173.032 175.510 -1.202 0.000 1.788 75 N CA -0.515 51.720 53.050 -1.360 0.000 0.860 75 N CB 0.233 37.931 38.487 -1.316 0.000 1.388 75 N HN 0.452 nan 8.380 nan 0.000 0.496 76 W N 1.654 122.586 121.300 -0.614 0.000 2.210 76 W HA 0.439 5.099 4.660 -0.000 0.000 0.330 76 W C 1.129 177.539 176.519 -0.181 0.000 1.334 76 W CA -0.695 56.482 57.345 -0.280 0.000 1.227 76 W CB 0.528 29.885 29.460 -0.173 0.000 1.178 76 W HN 0.154 nan 8.180 nan 0.000 0.560 77 A N 5.749 128.683 122.820 0.191 0.000 2.366 77 A HA 0.319 4.639 4.320 -0.000 0.000 0.249 77 A C -2.001 175.661 177.584 0.130 0.000 1.084 77 A CA -1.348 50.781 52.037 0.153 0.000 0.794 77 A CB -0.574 18.581 19.000 0.258 0.000 1.034 77 A HN 0.427 nan 8.150 nan 0.000 0.491 78 P HA 0.109 nan 4.420 nan 0.000 0.261 78 P C 0.879 178.208 177.300 0.049 0.000 1.183 78 P CA 1.838 64.970 63.100 0.053 0.000 0.761 78 P CB 0.333 32.054 31.700 0.036 0.000 0.785 79 G N 1.885 110.698 108.800 0.023 0.000 2.176 79 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.253 79 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.253 79 G C 0.031 174.916 174.900 -0.026 0.000 0.979 79 G CA -0.210 44.891 45.100 0.001 0.000 0.641 79 G HN 0.535 nan 8.290 nan 0.000 0.530 80 E N 1.151 121.339 120.200 -0.020 0.000 2.222 80 E HA 0.532 4.882 4.350 -0.000 0.000 0.272 80 E C -2.309 174.035 176.600 -0.427 0.000 0.982 80 E CA -1.858 54.481 56.400 -0.103 0.000 0.842 80 E CB 1.778 31.536 29.700 0.097 0.000 1.144 80 E HN 0.270 nan 8.360 nan 0.000 0.397 81 P HA 0.189 nan 4.420 nan 0.000 0.282 81 P C -0.126 177.037 177.300 -0.228 0.000 1.249 81 P CA -0.344 62.420 63.100 -0.561 0.000 0.806 81 P CB 0.691 31.847 31.700 -0.906 0.000 0.984 82 N N 0.137 118.781 118.700 -0.093 0.000 2.194 82 N HA 0.062 4.802 4.740 -0.000 0.000 0.231 82 N C -0.503 175.003 175.510 -0.006 0.000 1.247 82 N CA -0.284 52.741 53.050 -0.042 0.000 0.884 82 N CB -0.377 38.099 38.487 -0.019 0.000 1.146 82 N HN 0.085 nan 8.380 nan 0.000 0.516 83 N N 0.781 119.490 118.700 0.015 0.000 2.473 83 N HA 0.296 5.035 4.740 -0.000 0.000 0.291 83 N C 0.589 176.105 175.510 0.009 0.000 1.083 83 N CA -0.331 52.735 53.050 0.027 0.000 0.951 83 N CB 1.753 40.273 38.487 0.055 0.000 1.164 83 N HN 0.097 nan 8.380 nan 0.000 0.480 84 R N 0.602 121.102 120.500 0.000 0.000 2.250 84 R HA 0.146 4.486 4.340 -0.000 0.000 0.194 84 R C 0.095 176.382 176.300 -0.022 0.000 0.927 84 R CA 0.072 56.163 56.100 -0.015 0.000 1.052 84 R CB 0.070 30.361 30.300 -0.014 0.000 1.055 84 R HN 0.514 nan 8.270 nan 0.000 0.537 85 Q N 1.878 121.671 119.800 -0.011 0.000 2.354 85 Q HA 0.131 4.470 4.340 -0.000 0.000 0.244 85 Q C -0.301 175.681 176.000 -0.029 0.000 0.969 85 Q CA 0.207 56.000 55.803 -0.016 0.000 0.885 85 Q CB 0.951 29.688 28.738 -0.003 0.000 1.241 85 Q HN -0.116 nan 8.270 nan 0.000 0.461 86 K N 1.865 122.243 120.400 -0.037 0.000 2.489 86 K HA -0.104 4.216 4.320 -0.000 0.000 0.278 86 K C -0.681 175.893 176.600 -0.043 0.000 1.000 86 K CA 0.383 56.640 56.287 -0.051 0.000 1.012 86 K CB 0.283 32.756 32.500 -0.046 0.000 0.903 86 K HN 0.627 nan 8.250 nan 0.000 0.485 87 D N 2.795 123.156 120.400 -0.065 0.000 2.945 87 D HA -0.157 4.483 4.640 -0.000 0.000 0.225 87 D C -0.600 175.676 176.300 -0.039 0.000 1.158 87 D CA 1.153 55.112 54.000 -0.069 0.000 0.805 87 D CB -0.680 40.092 40.800 -0.048 0.000 1.098 87 D HN 0.751 nan 8.370 nan 0.000 0.426 88 E N 0.278 120.465 120.200 -0.021 0.000 2.651 88 E HA 0.012 4.362 4.350 -0.000 0.000 0.208 88 E C 0.516 177.154 176.600 0.064 0.000 0.997 88 E CA -0.068 56.351 56.400 0.032 0.000 1.020 88 E CB 0.417 30.143 29.700 0.043 0.000 1.052 88 E HN 0.303 nan 8.360 nan 0.000 0.465 89 D N -0.020 120.386 120.400 0.010 0.000 2.525 89 D HA 0.044 4.683 4.640 -0.000 0.000 0.229 89 D C 0.183 176.547 176.300 0.107 0.000 1.202 89 D CA -0.392 53.665 54.000 0.094 0.000 0.828 89 D CB -0.550 40.161 40.800 -0.148 0.000 1.008 89 D HN -0.064 nan 8.370 nan 0.000 0.493 90 c N 0.141 118.742 118.600 0.003 0.000 2.398 90 c HA 0.655 5.225 4.570 -0.000 0.000 0.364 90 c C 0.253 174.493 174.090 0.250 0.000 1.219 90 c CA -0.493 55.760 56.329 -0.126 0.000 2.312 90 c CB 1.543 43.745 42.510 -0.514 0.000 2.428 90 c HN 0.181 nan 8.230 nan 0.000 0.564 91 V N 2.737 122.844 119.914 0.323 0.000 2.638 91 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 91 V C -0.223 176.061 176.094 0.317 0.000 1.052 91 V CA -0.487 61.967 62.300 0.257 0.000 0.885 91 V CB 1.725 33.529 31.823 -0.033 0.000 0.999 91 V HN 0.985 nan 8.190 nan 0.000 0.424 92 E N 4.909 125.192 120.200 0.138 0.000 2.227 92 E HA 0.725 5.075 4.350 -0.000 0.000 0.268 92 E C -0.944 175.565 176.600 -0.152 0.000 0.990 92 E CA -0.775 55.614 56.400 -0.018 0.000 0.856 92 E CB 2.960 32.557 29.700 -0.171 0.000 1.159 92 E HN 0.604 nan 8.360 nan 0.000 0.401 93 I N 2.338 122.876 120.570 -0.054 0.000 2.378 93 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 93 I C -1.001 175.166 176.117 0.083 0.000 0.992 93 I CA -1.192 60.104 61.300 -0.007 0.000 1.154 93 I CB 0.752 38.784 38.000 0.052 0.000 1.315 93 I HN 0.597 nan 8.210 nan 0.000 0.448 94 Y N 7.803 128.114 120.300 0.019 0.000 2.889 94 Y HA 0.172 4.722 4.550 -0.000 0.000 0.367 94 Y C 0.457 176.423 175.900 0.109 0.000 1.197 94 Y CA -0.686 57.310 58.100 -0.173 0.000 1.993 94 Y CB -1.019 37.305 38.460 -0.228 0.000 2.112 94 Y HN 0.263 nan 8.280 nan 0.000 0.413 95 I N 1.913 122.762 120.570 0.465 0.000 2.662 95 I HA -0.133 4.036 4.170 -0.000 0.000 0.285 95 I C 1.081 177.488 176.117 0.484 0.000 1.161 95 I CA 0.140 61.661 61.300 0.370 0.000 1.415 95 I CB -0.002 38.188 38.000 0.316 0.000 1.385 95 I HN 0.510 nan 8.210 nan 0.000 0.552 96 K N 2.743 123.322 120.400 0.299 0.000 3.088 96 K HA -0.235 4.085 4.320 -0.000 0.000 0.273 96 K C 0.617 177.349 176.600 0.220 0.000 1.111 96 K CA 0.682 57.107 56.287 0.230 0.000 0.803 96 K CB -0.797 31.853 32.500 0.249 0.000 1.226 96 K HN 0.612 nan 8.250 nan 0.000 0.485 97 R N 1.564 122.229 120.500 0.276 0.000 2.641 97 R HA -0.007 4.333 4.340 -0.000 0.000 0.269 97 R C 1.629 177.933 176.300 0.006 0.000 1.074 97 R CA 0.269 56.474 56.100 0.174 0.000 1.133 97 R CB 0.583 30.856 30.300 -0.045 0.000 1.029 97 R HN 0.217 nan 8.270 nan 0.000 0.488 98 E N 2.712 122.886 120.200 -0.043 0.000 2.427 98 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 98 E C -0.483 176.084 176.600 -0.055 0.000 1.028 98 E CA 1.107 57.471 56.400 -0.060 0.000 0.864 98 E CB 0.307 29.965 29.700 -0.070 0.000 0.813 98 E HN 0.379 nan 8.360 nan 0.000 0.514 99 K N 0.513 120.866 120.400 -0.079 0.000 2.469 99 K HA 0.166 4.486 4.320 -0.000 0.000 0.254 99 K C -1.044 175.500 176.600 -0.093 0.000 0.939 99 K CA -0.551 55.691 56.287 -0.075 0.000 0.812 99 K CB 1.542 33.993 32.500 -0.081 0.000 1.301 99 K HN -0.214 nan 8.250 nan 0.000 0.433 100 D N 0.243 120.624 120.400 -0.031 0.000 2.772 100 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 100 D C -0.130 176.221 176.300 0.085 0.000 1.143 100 D CA 0.686 54.707 54.000 0.036 0.000 0.700 100 D CB -1.442 39.412 40.800 0.090 0.000 1.076 100 D HN 0.242 nan 8.370 nan 0.000 0.430 101 V N -0.365 119.574 119.914 0.042 0.000 2.617 101 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 101 V C 1.791 177.940 176.094 0.092 0.000 1.040 101 V CA 1.832 64.176 62.300 0.074 0.000 1.149 101 V CB 0.793 32.639 31.823 0.039 0.000 0.914 101 V HN 0.822 nan 8.190 nan 0.000 0.487 102 G N 4.670 113.554 108.800 0.139 0.000 2.184 102 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.264 102 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.264 102 G C 0.213 175.174 174.900 0.102 0.000 0.975 102 G CA 0.728 45.896 45.100 0.114 0.000 0.642 102 G HN 0.773 nan 8.290 nan 0.000 0.536 103 M N -0.761 118.906 119.600 0.112 0.000 2.245 103 M HA 0.616 5.096 4.480 -0.000 0.000 0.292 103 M C 0.182 176.502 176.300 0.034 0.000 1.176 103 M CA -0.502 54.789 55.300 -0.016 0.000 1.035 103 M CB 0.618 33.244 32.600 0.044 0.000 1.440 103 M HN 0.154 nan 8.290 nan 0.000 0.494 104 W N 0.686 121.850 121.300 -0.226 0.000 2.639 104 W HA 0.525 5.185 4.660 -0.000 0.000 0.347 104 W C -0.631 175.800 176.519 -0.147 0.000 1.067 104 W CA -0.986 56.164 57.345 -0.325 0.000 1.218 104 W CB 0.526 29.684 29.460 -0.502 0.000 1.393 104 W HN 0.470 nan 8.180 nan 0.000 0.557 105 N N 1.539 120.268 118.700 0.049 0.000 2.336 105 N HA 0.165 4.905 4.740 -0.000 0.000 0.290 105 N C -1.523 174.101 175.510 0.191 0.000 1.058 105 N CA -0.431 52.680 53.050 0.101 0.000 0.865 105 N CB 1.286 39.706 38.487 -0.111 0.000 1.581 105 N HN 0.321 nan 8.380 nan 0.000 0.480 106 D N 1.081 121.616 120.400 0.224 0.000 2.302 106 D HA 0.435 5.075 4.640 -0.000 0.000 0.248 106 D C -0.354 176.071 176.300 0.208 0.000 1.094 106 D CA 0.077 54.220 54.000 0.238 0.000 0.897 106 D CB 1.595 42.529 40.800 0.223 0.000 1.200 106 D HN 0.497 nan 8.370 nan 0.000 0.429 107 E N 0.306 120.664 120.200 0.264 0.000 2.413 107 E HA 0.319 4.669 4.350 -0.000 0.000 0.277 107 E C -1.242 175.520 176.600 0.269 0.000 0.958 107 E CA -0.904 55.654 56.400 0.264 0.000 0.779 107 E CB 1.855 31.733 29.700 0.298 0.000 1.278 107 E HN 0.397 nan 8.360 nan 0.000 0.456 108 R N 1.945 122.577 120.500 0.220 0.000 2.522 108 R HA 0.089 4.429 4.340 -0.000 0.000 0.284 108 R C 0.443 176.886 176.300 0.238 0.000 1.032 108 R CA 0.237 56.439 56.100 0.170 0.000 1.049 108 R CB 0.053 30.431 30.300 0.131 0.000 0.956 108 R HN 0.749 nan 8.270 nan 0.000 0.422 109 c N 1.873 120.522 118.600 0.083 0.000 2.422 109 c HA -0.093 4.477 4.570 -0.000 0.000 0.286 109 c C 2.215 176.366 174.090 0.101 0.000 1.412 109 c CA 1.109 57.414 56.329 -0.041 0.000 1.786 109 c CB -1.026 41.391 42.510 -0.155 0.000 1.835 109 c HN 0.914 nan 8.230 nan 0.000 0.533 110 S N -0.400 115.389 115.700 0.149 0.000 2.603 110 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 110 S C 0.445 175.182 174.600 0.228 0.000 0.967 110 S CA 0.292 58.587 58.200 0.158 0.000 0.920 110 S CB -0.140 63.120 63.200 0.100 0.000 0.773 110 S HN 0.521 nan 8.310 nan 0.000 0.529 111 K N 2.190 122.795 120.400 0.342 0.000 2.219 111 K HA 0.289 4.609 4.320 -0.000 0.000 0.258 111 K C -0.270 176.542 176.600 0.353 0.000 1.008 111 K CA 0.115 56.576 56.287 0.290 0.000 0.928 111 K CB 0.446 33.093 32.500 0.246 0.000 0.983 111 K HN 0.264 nan 8.250 nan 0.000 0.484 112 K N 2.452 122.941 120.400 0.149 0.000 2.293 112 K HA 0.271 4.590 4.320 -0.000 0.000 0.267 112 K C -0.244 176.300 176.600 -0.094 0.000 1.010 112 K CA -0.327 56.023 56.287 0.105 0.000 0.875 112 K CB 1.192 33.717 32.500 0.042 0.000 1.106 112 K HN 0.354 nan 8.250 nan 0.000 0.450 113 K N 2.069 122.353 120.400 -0.193 0.000 2.439 113 K HA 0.472 4.792 4.320 -0.000 0.000 0.260 113 K C -0.604 175.812 176.600 -0.308 0.000 1.032 113 K CA -0.958 55.038 56.287 -0.485 0.000 0.882 113 K CB 1.512 33.343 32.500 -1.114 0.000 1.420 113 K HN 0.227 nan 8.250 nan 0.000 0.455 114 L N 1.497 122.483 121.223 -0.395 0.000 2.417 114 L HA 0.336 4.676 4.340 -0.000 0.000 0.268 114 L C 0.251 177.131 176.870 0.017 0.000 1.158 114 L CA -0.642 54.041 54.840 -0.262 0.000 0.819 114 L CB 0.991 42.738 42.059 -0.520 0.000 1.112 114 L HN 0.698 nan 8.230 nan 0.000 0.458 115 A N 3.406 126.258 122.820 0.054 0.000 2.362 115 A HA 0.484 4.804 4.320 -0.000 0.000 0.276 115 A C -0.651 177.083 177.584 0.250 0.000 1.153 115 A CA -0.277 51.855 52.037 0.159 0.000 0.813 115 A CB 0.461 19.465 19.000 0.007 0.000 1.081 115 A HN 0.497 nan 8.150 nan 0.000 0.507 116 L N 4.535 125.921 121.223 0.271 0.000 2.318 116 L HA 0.586 4.926 4.340 -0.000 0.000 0.277 116 L C -0.576 176.399 176.870 0.175 0.000 1.008 116 L CA -0.298 54.654 54.840 0.186 0.000 0.846 116 L CB 0.609 42.718 42.059 0.084 0.000 1.220 116 L HN 0.705 nan 8.230 nan 0.000 0.423 117 c N 3.825 122.517 118.600 0.154 0.000 2.401 117 c HA 0.812 5.382 4.570 -0.000 0.000 0.356 117 c C -0.393 173.764 174.090 0.112 0.000 1.192 117 c CA -0.756 55.658 56.329 0.141 0.000 2.028 117 c CB 1.103 43.677 42.510 0.107 0.000 2.344 117 c HN 0.798 nan 8.230 nan 0.000 0.525 118 Y N -1.623 118.616 120.300 -0.102 0.000 2.576 118 Y HA 0.760 5.310 4.550 -0.000 0.000 0.346 118 Y C -0.578 175.256 175.900 -0.109 0.000 1.018 118 Y CA -0.978 56.972 58.100 -0.249 0.000 1.050 118 Y CB 0.830 38.966 38.460 -0.539 0.000 1.280 118 Y HN 0.509 nan 8.280 nan 0.000 0.474 119 T N 2.826 117.327 114.554 -0.088 0.000 2.809 119 T HA 0.719 5.069 4.350 -0.000 0.000 0.284 119 T C -0.237 174.535 174.700 0.119 0.000 0.992 119 T CA -0.451 61.611 62.100 -0.062 0.000 0.957 119 T CB 0.847 69.733 68.868 0.030 0.000 0.942 119 T HN 0.984 nan 8.240 nan 0.000 0.439 120 A N 2.249 125.146 122.820 0.130 0.000 2.462 120 A HA 0.615 4.935 4.320 -0.000 0.000 0.243 120 A C 1.376 179.031 177.584 0.117 0.000 1.076 120 A CA -0.054 52.169 52.037 0.309 0.000 0.773 120 A CB 0.073 19.246 19.000 0.289 0.000 1.010 120 A HN 1.030 nan 8.150 nan 0.000 0.493 121 A N 1.232 124.089 122.820 0.063 0.000 2.115 121 A HA 0.267 4.587 4.320 -0.000 0.000 0.211 121 A C 0.834 178.247 177.584 -0.286 0.000 1.169 121 A CA 0.493 52.458 52.037 -0.120 0.000 0.787 121 A CB -0.292 18.641 19.000 -0.112 0.000 0.858 121 A HN 0.764 nan 8.150 nan 0.000 0.474 122 c N 1.494 119.987 118.600 -0.179 0.000 2.369 122 c HA 0.644 5.214 4.570 -0.000 0.000 0.358 122 c C 0.895 174.919 174.090 -0.111 0.000 1.274 122 c CA 0.035 56.247 56.329 -0.194 0.000 1.935 122 c CB 0.086 42.526 42.510 -0.117 0.000 2.431 122 c HN 0.628 nan 8.230 nan 0.000 0.545 123 T N -0.415 114.064 114.554 -0.124 0.000 2.831 123 T HA 0.305 4.655 4.350 -0.000 0.000 0.287 123 T C 0.627 175.282 174.700 -0.074 0.000 1.070 123 T CA -0.570 61.483 62.100 -0.079 0.000 1.010 123 T CB 0.997 69.813 68.868 -0.086 0.000 1.264 123 T HN 0.484 nan 8.240 nan 0.000 0.532 124 N N 0.215 118.880 118.700 -0.058 0.000 2.364 124 N HA -0.105 4.634 4.740 -0.000 0.000 0.183 124 N C 1.598 177.057 175.510 -0.085 0.000 1.022 124 N CA 1.864 54.877 53.050 -0.062 0.000 0.883 124 N CB -0.289 38.169 38.487 -0.049 0.000 0.965 124 N HN 0.798 nan 8.380 nan 0.000 0.438 125 T N -3.608 110.894 114.554 -0.087 0.000 3.086 125 T HA 0.265 4.615 4.350 -0.000 0.000 0.250 125 T C 0.586 175.226 174.700 -0.100 0.000 1.074 125 T CA -0.512 61.531 62.100 -0.096 0.000 0.988 125 T CB -0.173 68.649 68.868 -0.076 0.000 0.988 125 T HN -0.089 nan 8.240 nan 0.000 0.530 126 S N 0.710 116.345 115.700 -0.109 0.000 2.576 126 S HA 0.238 4.708 4.470 -0.000 0.000 0.272 126 S C 0.958 175.522 174.600 -0.060 0.000 1.352 126 S CA -0.303 57.833 58.200 -0.107 0.000 1.021 126 S CB -0.059 63.044 63.200 -0.162 0.000 0.887 126 S HN 0.745 nan 8.310 nan 0.000 0.542 127 c N 1.750 120.356 118.600 0.010 0.000 4.350 127 c HA -0.174 4.396 4.570 -0.000 0.000 0.302 127 c C 1.175 175.241 174.090 -0.039 0.000 1.390 127 c CA 0.229 56.573 56.329 0.025 0.000 2.016 127 c CB -3.353 39.169 42.510 0.020 0.000 1.271 127 c HN 1.103 nan 8.230 nan 0.000 0.760 128 S N -2.634 113.041 115.700 -0.042 0.000 3.225 128 S HA -0.223 4.247 4.470 -0.000 0.000 0.308 128 S C 1.667 176.130 174.600 -0.228 0.000 1.270 128 S CA 1.874 60.035 58.200 -0.064 0.000 1.011 128 S CB -1.495 61.717 63.200 0.020 0.000 1.138 128 S HN 2.658 nan 8.310 nan 0.000 0.661 129 G N 0.199 108.818 108.800 -0.302 0.000 2.143 129 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 129 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 129 G C -0.096 174.282 174.900 -0.871 0.000 0.991 129 G CA 0.482 45.289 45.100 -0.488 0.000 0.689 129 G HN 0.743 nan 8.290 nan 0.000 0.522 130 H N -0.424 118.474 119.070 -0.287 0.000 2.637 130 H HA 0.513 5.069 4.556 -0.000 0.000 0.245 130 H C 0.867 176.081 175.328 -0.190 0.000 1.190 130 H CA 0.536 56.337 56.048 -0.412 0.000 0.934 130 H CB 0.715 29.828 29.762 -1.081 0.000 1.950 130 H HN 0.915 nan 8.280 nan 0.000 0.614 131 G N -0.047 108.714 108.800 -0.065 0.000 2.601 131 G HA2 0.200 4.160 3.960 -0.000 0.000 0.291 131 G HA3 0.200 4.160 3.960 -0.000 0.000 0.291 131 G C -1.497 173.395 174.900 -0.014 0.000 1.456 131 G CA -0.821 44.278 45.100 -0.001 0.000 0.804 131 G HN 0.110 nan 8.290 nan 0.000 0.499 132 E N -0.247 119.954 120.200 0.002 0.000 2.229 132 E HA 0.404 4.754 4.350 -0.000 0.000 0.283 132 E C -0.331 176.270 176.600 0.001 0.000 1.030 132 E CA -0.576 55.821 56.400 -0.005 0.000 0.836 132 E CB 1.070 30.769 29.700 -0.002 0.000 1.068 132 E HN 0.505 nan 8.360 nan 0.000 0.401 133 c N 5.015 123.612 118.600 -0.004 0.000 2.435 133 c HA 0.509 5.078 4.570 -0.000 0.000 0.375 133 c C -0.411 173.666 174.090 -0.021 0.000 1.281 133 c CA -0.362 55.981 56.329 0.023 0.000 1.963 133 c CB -0.167 42.335 42.510 -0.013 0.000 2.490 133 c HN 0.544 nan 8.230 nan 0.000 0.557 134 V N 7.120 127.022 119.914 -0.021 0.000 2.487 134 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 134 V C -0.230 175.745 176.094 -0.198 0.000 1.028 134 V CA -0.481 61.747 62.300 -0.120 0.000 0.860 134 V CB 1.669 33.431 31.823 -0.102 0.000 0.991 134 V HN 0.807 nan 8.190 nan 0.000 0.427 135 E N 3.127 123.066 120.200 -0.435 0.000 2.338 135 E HA 0.430 4.780 4.350 -0.000 0.000 0.272 135 E C 0.183 176.357 176.600 -0.710 0.000 1.029 135 E CA 0.019 55.969 56.400 -0.750 0.000 0.872 135 E CB 1.711 30.390 29.700 -1.700 0.000 1.015 135 E HN 0.888 nan 8.360 nan 0.000 0.417 136 T N -1.633 112.608 114.554 -0.522 0.000 2.742 136 T HA 0.541 4.891 4.350 -0.000 0.000 0.282 136 T C 0.526 175.090 174.700 -0.227 0.000 1.025 136 T CA -0.874 61.032 62.100 -0.323 0.000 1.020 136 T CB 0.437 69.193 68.868 -0.188 0.000 1.317 136 T HN 0.299 nan 8.240 nan 0.000 0.538 137 I N 2.797 123.311 120.570 -0.093 0.000 2.483 137 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 137 I C 0.235 176.296 176.117 -0.094 0.000 1.112 137 I CA 0.113 61.372 61.300 -0.068 0.000 1.350 137 I CB -0.635 37.173 38.000 -0.320 0.000 1.419 137 I HN 0.653 nan 8.210 nan 0.000 0.523 138 N N 3.762 122.446 118.700 -0.027 0.000 2.741 138 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 138 N C -0.360 175.152 175.510 0.003 0.000 1.115 138 N CA 0.779 53.828 53.050 -0.002 0.000 0.724 138 N CB -1.047 37.446 38.487 0.011 0.000 1.090 138 N HN 0.776 nan 8.380 nan 0.000 0.558 139 N N -1.203 117.490 118.700 -0.011 0.000 3.441 139 N HA 0.417 5.157 4.740 -0.000 0.000 0.313 139 N C -1.648 173.894 175.510 0.053 0.000 1.526 139 N CA -0.194 52.868 53.050 0.020 0.000 0.871 139 N CB 1.093 39.535 38.487 -0.074 0.000 1.779 139 N HN 0.039 nan 8.380 nan 0.000 0.529 140 Y N -1.679 118.540 120.300 -0.135 0.000 2.656 140 Y HA 0.677 5.227 4.550 -0.000 0.000 0.334 140 Y C -0.940 174.886 175.900 -0.123 0.000 1.179 140 Y CA -0.755 57.245 58.100 -0.167 0.000 1.050 140 Y CB 0.619 38.990 38.460 -0.149 0.000 1.308 140 Y HN 0.497 nan 8.280 nan 0.000 0.456 141 T N -1.411 113.045 114.554 -0.164 0.000 2.887 141 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 141 T C -1.240 173.440 174.700 -0.033 0.000 1.087 141 T CA -0.791 61.184 62.100 -0.209 0.000 1.009 141 T CB 1.424 70.204 68.868 -0.148 0.000 1.203 141 T HN 0.911 nan 8.240 nan 0.000 0.518 142 c N 1.673 120.251 118.600 -0.037 0.000 2.417 142 c HA 0.712 5.282 4.570 -0.000 0.000 0.324 142 c C 0.027 174.119 174.090 0.004 0.000 1.240 142 c CA -0.863 55.480 56.329 0.023 0.000 1.632 142 c CB 0.863 43.399 42.510 0.043 0.000 2.241 142 c HN 0.770 nan 8.230 nan 0.000 0.499 143 K N 2.420 122.827 120.400 0.012 0.000 2.354 143 K HA 0.339 4.659 4.320 -0.000 0.000 0.257 143 K C -0.536 176.085 176.600 0.035 0.000 1.062 143 K CA -0.065 56.230 56.287 0.013 0.000 0.971 143 K CB 0.799 33.302 32.500 0.005 0.000 1.305 143 K HN 0.835 nan 8.250 nan 0.000 0.449 144 c N 1.931 120.564 118.600 0.054 0.000 2.657 144 c HA 0.211 4.781 4.570 -0.000 0.000 0.404 144 c C 0.756 174.916 174.090 0.116 0.000 1.291 144 c CA -0.801 55.585 56.329 0.096 0.000 2.218 144 c CB 0.020 42.611 42.510 0.135 0.000 2.687 144 c HN 0.632 nan 8.230 nan 0.000 0.634 145 D N 1.893 122.394 120.400 0.169 0.000 2.344 145 D HA 0.268 4.907 4.640 -0.000 0.000 0.244 145 D C -2.285 174.160 176.300 0.241 0.000 1.134 145 D CA -1.127 52.991 54.000 0.196 0.000 0.930 145 D CB 0.029 40.970 40.800 0.236 0.000 1.175 145 D HN 0.302 nan 8.370 nan 0.000 0.437 146 P HA 0.138 nan 4.420 nan 0.000 0.261 146 P C 0.697 178.019 177.300 0.036 0.000 1.183 146 P CA 0.653 63.801 63.100 0.081 0.000 0.761 146 P CB 0.475 32.206 31.700 0.053 0.000 0.785 147 G N 1.345 110.079 108.800 -0.109 0.000 2.179 147 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 147 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 147 G C -0.241 174.187 174.900 -0.788 0.000 0.990 147 G CA -0.599 44.250 45.100 -0.419 0.000 0.646 147 G HN 0.406 nan 8.290 nan 0.000 0.517 148 F N 1.037 120.965 119.950 -0.036 0.000 2.576 148 F HA 0.774 5.300 4.527 -0.000 0.000 0.313 148 F C 0.578 176.374 175.800 -0.006 0.000 1.078 148 F CA -0.028 57.953 58.000 -0.032 0.000 0.921 148 F CB 2.476 41.468 39.000 -0.014 0.000 1.232 148 F HN 0.454 nan 8.300 nan 0.000 0.459 149 S N 0.315 116.116 115.700 0.167 0.000 2.843 149 S HA 0.948 5.418 4.470 -0.000 0.000 0.301 149 S C -0.370 174.284 174.600 0.090 0.000 1.206 149 S CA -0.510 57.749 58.200 0.099 0.000 0.875 149 S CB 1.144 64.368 63.200 0.040 0.000 1.248 149 S HN 1.974 nan 8.310 nan 0.000 0.555 150 G N -0.436 108.394 108.800 0.051 0.000 2.730 150 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.686 150 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.686 150 G C 0.111 175.028 174.900 0.029 0.000 1.343 150 G CA -0.322 44.800 45.100 0.037 0.000 0.826 150 G HN 1.181 nan 8.290 nan 0.000 0.582 151 L N -0.187 121.040 121.223 0.007 0.000 2.187 151 L HA -0.034 4.306 4.340 -0.000 0.000 0.213 151 L C 2.301 179.169 176.870 -0.004 0.000 1.100 151 L CA 1.618 56.448 54.840 -0.017 0.000 0.765 151 L CB -0.293 41.742 42.059 -0.040 0.000 0.904 151 L HN 0.452 nan 8.230 nan 0.000 0.437 152 K N -0.929 119.491 120.400 0.032 0.000 2.455 152 K HA 0.215 4.535 4.320 -0.000 0.000 0.206 152 K C 0.458 177.099 176.600 0.068 0.000 1.027 152 K CA -0.046 56.279 56.287 0.063 0.000 1.113 152 K CB 0.062 32.605 32.500 0.072 0.000 0.850 152 K HN 0.225 nan 8.250 nan 0.000 0.503 153 c N 2.763 121.411 118.600 0.080 0.000 4.356 153 c HA -0.100 4.470 4.570 -0.000 0.000 0.296 153 c C 1.556 175.743 174.090 0.161 0.000 1.424 153 c CA 1.164 57.569 56.329 0.127 0.000 2.000 153 c CB -1.942 40.624 42.510 0.094 0.000 1.262 153 c HN 0.621 nan 8.230 nan 0.000 0.789 154 E N -0.098 120.183 120.200 0.136 0.000 2.474 154 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 154 E C 0.428 177.125 176.600 0.162 0.000 1.039 154 E CA 0.483 56.965 56.400 0.138 0.000 0.881 154 E CB 0.157 29.908 29.700 0.086 0.000 0.970 154 E HN 0.838 nan 8.360 nan 0.000 0.486 155 Q N 0.756 120.652 119.800 0.161 0.000 2.256 155 Q HA 0.529 4.869 4.340 -0.000 0.000 0.257 155 Q C -0.426 175.623 176.000 0.080 0.000 0.936 155 Q CA -0.542 55.320 55.803 0.099 0.000 0.903 155 Q CB 2.390 31.160 28.738 0.052 0.000 1.263 155 Q HN 0.147 nan 8.270 nan 0.000 0.440 156 I N 2.337 122.899 120.570 -0.013 0.000 2.428 156 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 156 I C 0.017 176.034 176.117 -0.168 0.000 1.019 156 I CA -0.512 60.674 61.300 -0.190 0.000 1.351 156 I CB 1.076 38.984 38.000 -0.153 0.000 1.412 156 I HN 0.329 nan 8.210 nan 0.000 0.513 157 V N 0.000 119.767 119.914 -0.245 0.000 2.409 157 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 157 V CA 0.000 62.204 62.300 -0.160 0.000 1.235 157 V CB 0.000 31.730 31.823 -0.155 0.000 1.184 157 V HN 0.000 nan 8.190 nan 0.000 0.556