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 1rse_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QDHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.841 174.900 -0.098 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 L N 1.122 122.256 121.223 -0.149 0.000 2.341 2 L HA 0.682 5.026 4.340 0.005 0.000 0.267 2 L C 0.952 177.724 176.870 -0.164 0.000 1.009 2 L CA -0.533 54.077 54.840 -0.383 0.000 0.819 2 L CB 2.088 43.473 42.059 -1.122 0.000 1.323 2 L HN 0.825 nan 8.230 nan 0.000 0.425 3 S N -0.795 114.828 115.700 -0.130 0.000 2.624 3 S HA 0.140 4.613 4.470 0.005 0.000 0.263 3 S C 0.632 175.290 174.600 0.096 0.000 1.287 3 S CA -0.322 57.881 58.200 0.005 0.000 0.990 3 S CB 0.905 64.097 63.200 -0.012 0.000 0.950 3 S HN 0.701 nan 8.310 nan 0.000 0.561 4 D N 1.245 121.732 120.400 0.145 0.000 2.144 4 D HA -0.000 4.643 4.640 0.005 0.000 0.199 4 D C 2.078 178.465 176.300 0.145 0.000 0.984 4 D CA 1.742 55.859 54.000 0.194 0.000 0.834 4 D CB -0.871 40.007 40.800 0.130 0.000 0.955 4 D HN 0.704 nan 8.370 nan 0.000 0.465 5 G N 0.002 108.847 108.800 0.075 0.000 2.440 5 G HA2 -0.281 3.682 3.960 0.005 0.000 0.218 5 G HA3 -0.281 3.682 3.960 0.005 0.000 0.218 5 G C 1.631 176.552 174.900 0.034 0.000 1.154 5 G CA 0.804 45.932 45.100 0.047 0.000 0.767 5 G HN 0.341 nan 8.290 nan 0.000 0.552 6 E N -0.538 119.650 120.200 -0.019 0.000 2.072 6 E HA -0.116 4.238 4.350 0.005 0.000 0.191 6 E C 2.188 178.746 176.600 -0.069 0.000 0.985 6 E CA 0.693 57.031 56.400 -0.102 0.000 0.801 6 E CB -0.196 29.362 29.700 -0.237 0.000 0.750 6 E HN 0.711 nan 8.360 nan 0.000 0.452 7 W N 1.373 122.678 121.300 0.009 0.000 2.363 7 W HA -0.191 4.475 4.660 0.011 0.000 0.296 7 W C 2.578 179.105 176.519 0.013 0.000 1.212 7 W CA 0.857 58.206 57.345 0.006 0.000 1.260 7 W CB -0.018 29.443 29.460 0.001 0.000 1.131 7 W HN 0.175 nan 8.180 nan 0.000 0.530 8 Q N 0.080 120.024 119.800 0.239 0.000 2.096 8 Q HA -0.271 4.072 4.340 0.005 0.000 0.204 8 Q C 2.288 178.361 176.000 0.122 0.000 0.982 8 Q CA 1.446 57.338 55.803 0.148 0.000 0.850 8 Q CB -0.200 28.600 28.738 0.103 0.000 0.901 8 Q HN 0.258 nan 8.270 nan 0.000 0.422 9 Q N -0.387 119.471 119.800 0.096 0.000 2.050 9 Q HA -0.135 4.208 4.340 0.005 0.000 0.202 9 Q C 2.266 178.336 176.000 0.116 0.000 0.980 9 Q CA 1.421 57.273 55.803 0.081 0.000 0.840 9 Q CB -0.389 28.376 28.738 0.044 0.000 0.898 9 Q HN 0.309 nan 8.270 nan 0.000 0.424 10 V N 1.392 121.388 119.914 0.137 0.000 2.332 10 V HA -0.246 3.877 4.120 0.005 0.000 0.248 10 V C 2.404 178.624 176.094 0.210 0.000 1.055 10 V CA 1.506 63.912 62.300 0.176 0.000 1.038 10 V CB -0.596 31.348 31.823 0.201 0.000 0.651 10 V HN 0.267 nan 8.190 nan 0.000 0.450 11 L N 0.108 121.453 121.223 0.203 0.000 2.217 11 L HA -0.096 4.247 4.340 0.005 0.000 0.211 11 L C 2.334 179.301 176.870 0.161 0.000 1.107 11 L CA 1.483 56.434 54.840 0.186 0.000 0.783 11 L CB -0.676 41.463 42.059 0.133 0.000 0.919 11 L HN 0.439 nan 8.230 nan 0.000 0.442 12 N N 0.184 118.956 118.700 0.121 0.000 2.106 12 N HA -0.157 4.587 4.740 0.005 0.000 0.188 12 N C 1.748 177.285 175.510 0.046 0.000 1.029 12 N CA 1.265 54.359 53.050 0.073 0.000 0.848 12 N CB -0.066 38.457 38.487 0.061 0.000 1.007 12 N HN -0.024 nan 8.380 nan 0.000 0.423 13 V N -0.052 119.904 119.914 0.070 0.000 2.392 13 V HA -0.202 3.921 4.120 0.005 0.000 0.249 13 V C 1.955 178.020 176.094 -0.048 0.000 1.059 13 V CA 1.499 63.796 62.300 -0.006 0.000 1.051 13 V CB -0.771 31.096 31.823 0.073 0.000 0.658 13 V HN 0.533 nan 8.190 nan 0.000 0.455 14 W N 1.053 122.285 121.300 -0.113 0.000 2.392 14 W HA -0.120 4.543 4.660 0.004 0.000 0.279 14 W C 2.108 178.535 176.519 -0.153 0.000 1.225 14 W CA 1.257 58.520 57.345 -0.135 0.000 1.233 14 W CB -0.269 29.145 29.460 -0.075 0.000 1.122 14 W HN 0.392 nan 8.180 nan 0.000 0.561 15 G N 0.971 109.730 108.800 -0.068 0.000 2.442 15 G HA2 -0.302 3.661 3.960 0.005 0.000 0.219 15 G HA3 -0.302 3.661 3.960 0.005 0.000 0.219 15 G C 1.582 176.331 174.900 -0.252 0.000 1.141 15 G CA 0.937 45.963 45.100 -0.124 0.000 0.763 15 G HN 0.236 nan 8.290 nan 0.000 0.554 16 K N 0.058 120.265 120.400 -0.322 0.000 2.057 16 K HA -0.022 4.301 4.320 0.005 0.000 0.207 16 K C 2.554 178.823 176.600 -0.553 0.000 1.049 16 K CA 1.167 57.214 56.287 -0.399 0.000 0.931 16 K CB -0.339 31.793 32.500 -0.613 0.000 0.714 16 K HN 0.255 nan 8.250 nan 0.000 0.440 17 V N 1.943 121.337 119.914 -0.866 0.000 2.358 17 V HA -0.195 3.928 4.120 0.005 0.000 0.246 17 V C 1.969 177.561 176.094 -0.836 0.000 1.047 17 V CA 1.673 63.222 62.300 -1.252 0.000 1.035 17 V CB -0.471 30.406 31.823 -1.576 0.000 0.658 17 V HN 0.317 nan 8.190 nan 0.000 0.452 18 E N 0.355 120.141 120.200 -0.689 0.000 2.265 18 E HA -0.172 4.181 4.350 0.005 0.000 0.196 18 E C 2.248 178.720 176.600 -0.213 0.000 0.996 18 E CA 1.075 57.248 56.400 -0.379 0.000 0.832 18 E CB -0.245 29.308 29.700 -0.246 0.000 0.756 18 E HN 0.622 nan 8.360 nan 0.000 0.491 19 A N 1.170 123.869 122.820 -0.201 0.000 2.015 19 A HA -0.138 4.185 4.320 0.005 0.000 0.219 19 A C 1.063 178.620 177.584 -0.043 0.000 1.163 19 A CA 1.195 53.179 52.037 -0.089 0.000 0.646 19 A CB 0.273 19.238 19.000 -0.057 0.000 0.806 19 A HN 0.107 nan 8.150 nan 0.000 0.448 20 D N -1.401 118.980 120.400 -0.033 0.000 2.823 20 D HA 0.206 4.849 4.640 0.005 0.000 0.255 20 D C 0.729 177.073 176.300 0.074 0.000 1.257 20 D CA -0.223 53.807 54.000 0.050 0.000 0.803 20 D CB -0.265 40.595 40.800 0.100 0.000 1.384 20 D HN 0.277 nan 8.370 nan 0.000 0.541 21 I N -0.264 120.280 120.570 -0.045 0.000 2.252 21 I HA 0.042 4.215 4.170 0.005 0.000 0.245 21 I C 1.947 178.059 176.117 -0.008 0.000 1.102 21 I CA 1.256 62.511 61.300 -0.075 0.000 1.385 21 I CB -0.071 37.873 38.000 -0.092 0.000 1.064 21 I HN 0.149 nan 8.210 nan 0.000 0.414 22 A N 1.571 124.389 122.820 -0.003 0.000 1.930 22 A HA 0.047 4.370 4.320 0.005 0.000 0.217 22 A C 2.389 179.965 177.584 -0.014 0.000 1.175 22 A CA 1.576 53.609 52.037 -0.005 0.000 0.627 22 A CB -1.629 17.368 19.000 -0.004 0.000 0.815 22 A HN 0.570 nan 8.150 nan 0.000 0.443 23 G N -1.233 107.558 108.800 -0.014 0.000 2.402 23 G HA2 -0.185 3.778 3.960 0.005 0.000 0.216 23 G HA3 -0.185 3.778 3.960 0.005 0.000 0.216 23 G C 1.395 176.228 174.900 -0.111 0.000 1.162 23 G CA 1.246 46.304 45.100 -0.070 0.000 0.777 23 G HN 0.667 nan 8.290 nan 0.000 0.539 24 H N 0.146 119.156 119.070 -0.099 0.000 2.357 24 H HA 0.069 4.628 4.556 0.005 0.000 0.301 24 H C 2.837 178.107 175.328 -0.096 0.000 1.082 24 H CA 1.299 57.282 56.048 -0.108 0.000 1.342 24 H CB -0.406 29.263 29.762 -0.155 0.000 1.389 24 H HN 0.338 nan 8.280 nan 0.000 0.511 25 G N 0.042 108.859 108.800 0.028 0.000 2.446 25 G HA2 -0.335 3.628 3.960 0.005 0.000 0.217 25 G HA3 -0.335 3.628 3.960 0.005 0.000 0.217 25 G C 1.599 176.462 174.900 -0.062 0.000 1.168 25 G CA 0.896 45.987 45.100 -0.016 0.000 0.771 25 G HN 0.405 nan 8.290 nan 0.000 0.551 26 Q N -0.455 119.302 119.800 -0.072 0.000 2.050 26 Q HA -0.122 4.221 4.340 0.005 0.000 0.202 26 Q C 2.510 178.435 176.000 -0.125 0.000 0.980 26 Q CA 1.270 57.009 55.803 -0.107 0.000 0.840 26 Q CB -0.059 28.624 28.738 -0.090 0.000 0.898 26 Q HN 0.342 nan 8.270 nan 0.000 0.424 27 E N -0.262 119.873 120.200 -0.109 0.000 2.150 27 E HA -0.129 4.224 4.350 0.005 0.000 0.193 27 E C 2.091 178.632 176.600 -0.098 0.000 0.985 27 E CA 0.701 57.038 56.400 -0.105 0.000 0.814 27 E CB -0.147 29.488 29.700 -0.108 0.000 0.752 27 E HN 0.211 nan 8.360 nan 0.000 0.466 28 V N 1.537 121.401 119.914 -0.084 0.000 2.233 28 V HA -0.263 3.860 4.120 0.005 0.000 0.247 28 V C 2.567 178.552 176.094 -0.180 0.000 1.050 28 V CA 1.557 63.813 62.300 -0.073 0.000 1.010 28 V CB -0.575 31.233 31.823 -0.025 0.000 0.637 28 V HN 0.229 nan 8.190 nan 0.000 0.444 29 L N -0.570 120.488 121.223 -0.276 0.000 2.079 29 L HA -0.194 4.149 4.340 0.005 0.000 0.210 29 L C 2.465 178.925 176.870 -0.683 0.000 1.081 29 L CA 1.208 55.678 54.840 -0.616 0.000 0.752 29 L CB -0.587 41.127 42.059 -0.574 0.000 0.896 29 L HN 0.292 nan 8.230 nan 0.000 0.433 30 I N 0.010 120.382 120.570 -0.331 0.000 2.179 30 I HA -0.265 3.908 4.170 0.005 0.000 0.242 30 I C 2.726 178.754 176.117 -0.148 0.000 1.088 30 I CA 1.381 62.575 61.300 -0.177 0.000 1.357 30 I CB -1.205 36.731 38.000 -0.108 0.000 1.051 30 I HN 0.289 nan 8.210 nan 0.000 0.409 31 R N 1.624 122.032 120.500 -0.153 0.000 2.091 31 R HA -0.187 4.157 4.340 0.005 0.000 0.238 31 R C 2.232 178.463 176.300 -0.115 0.000 1.136 31 R CA 1.514 57.533 56.100 -0.134 0.000 0.959 31 R CB -1.010 29.218 30.300 -0.119 0.000 0.856 31 R HN 0.296 nan 8.270 nan 0.000 0.437 32 L N -0.345 120.788 121.223 -0.150 0.000 1.994 32 L HA -0.068 4.275 4.340 0.005 0.000 0.208 32 L C 1.851 178.746 176.870 0.041 0.000 1.071 32 L CA 1.822 56.623 54.840 -0.066 0.000 0.745 32 L CB -0.649 41.305 42.059 -0.176 0.000 0.892 32 L HN 0.159 nan 8.230 nan 0.000 0.431 33 F N -0.059 119.878 119.950 -0.022 0.000 2.234 33 F HA -0.122 4.408 4.527 0.006 0.000 0.299 33 F C 2.673 178.429 175.800 -0.074 0.000 1.087 33 F CA 1.359 59.333 58.000 -0.043 0.000 1.340 33 F CB -1.989 36.963 39.000 -0.080 0.000 1.031 33 F HN 0.354 nan 8.300 nan 0.000 0.500 34 T N -3.199 111.397 114.554 0.070 0.000 2.937 34 T HA 0.098 4.451 4.350 0.005 0.000 0.260 34 T C 2.337 176.964 174.700 -0.121 0.000 1.051 34 T CA 0.972 63.056 62.100 -0.026 0.000 1.141 34 T CB -0.926 67.912 68.868 -0.051 0.000 0.879 34 T HN 0.231 nan 8.240 nan 0.000 0.459 35 G N 0.428 109.110 108.800 -0.197 0.000 2.511 35 G HA2 0.020 3.984 3.960 0.005 0.000 0.217 35 G HA3 0.020 3.984 3.960 0.005 0.000 0.217 35 G C 0.565 175.007 174.900 -0.764 0.000 1.133 35 G CA 0.104 44.927 45.100 -0.461 0.000 0.792 35 G HN 0.690 nan 8.290 nan 0.000 0.539 36 H N -0.546 118.419 119.070 -0.175 0.000 2.596 36 H HA 0.180 4.738 4.556 0.004 0.000 0.240 36 H C -2.127 173.161 175.328 -0.066 0.000 1.406 36 H CA -1.258 54.668 56.048 -0.203 0.000 1.504 36 H CB 1.868 31.357 29.762 -0.456 0.000 1.688 36 H HN 0.074 nan 8.280 nan 0.000 0.546 37 P HA -0.219 nan 4.420 nan 0.000 0.218 37 P C 1.799 179.127 177.300 0.047 0.000 1.146 37 P CA 1.218 64.341 63.100 0.037 0.000 0.813 37 P CB 0.412 32.114 31.700 0.005 0.000 0.778 38 E N 0.004 120.243 120.200 0.065 0.000 2.204 38 E HA -0.185 4.169 4.350 0.005 0.000 0.195 38 E C 1.484 178.107 176.600 0.038 0.000 0.990 38 E CA 2.092 58.543 56.400 0.085 0.000 0.821 38 E CB -1.733 28.067 29.700 0.167 0.000 0.750 38 E HN 0.333 nan 8.360 nan 0.000 0.477 39 T N -0.333 114.191 114.554 -0.050 0.000 2.915 39 T HA -0.113 4.240 4.350 0.005 0.000 0.269 39 T C 2.021 176.864 174.700 0.239 0.000 1.071 39 T CA 1.014 63.083 62.100 -0.052 0.000 1.132 39 T CB -0.423 68.431 68.868 -0.023 0.000 0.878 39 T HN 0.141 nan 8.240 nan 0.000 0.479 40 L N 1.208 122.489 121.223 0.097 0.000 2.083 40 L HA 0.024 4.368 4.340 0.005 0.000 0.209 40 L C 2.482 179.371 176.870 0.031 0.000 1.083 40 L CA 1.701 56.430 54.840 -0.185 0.000 0.752 40 L CB -0.635 41.180 42.059 -0.407 0.000 0.899 40 L HN 0.094 nan 8.230 nan 0.000 0.433 41 E N -0.003 120.231 120.200 0.056 0.000 2.331 41 E HA -0.186 4.167 4.350 0.005 0.000 0.199 41 E C 1.820 178.469 176.600 0.081 0.000 1.008 41 E CA 0.596 57.035 56.400 0.066 0.000 0.843 41 E CB -0.107 29.638 29.700 0.075 0.000 0.761 41 E HN 0.487 nan 8.360 nan 0.000 0.507 42 K N -0.171 120.294 120.400 0.108 0.000 2.432 42 K HA 0.017 4.340 4.320 0.005 0.000 0.196 42 K C 0.159 176.639 176.600 -0.201 0.000 1.038 42 K CA 0.186 56.460 56.287 -0.022 0.000 0.986 42 K CB 0.003 32.486 32.500 -0.030 0.000 0.782 42 K HN 0.045 nan 8.250 nan 0.000 0.485 43 F N 1.274 121.198 119.950 -0.043 0.000 2.361 43 F HA 0.200 4.730 4.527 0.004 0.000 0.364 43 F C 1.175 176.869 175.800 -0.175 0.000 1.117 43 F CA -0.856 57.057 58.000 -0.145 0.000 1.071 43 F CB 1.207 40.120 39.000 -0.145 0.000 1.188 43 F HN -0.147 nan 8.300 nan 0.000 0.464 44 D N 1.984 122.367 120.400 -0.029 0.000 2.178 44 D HA -0.160 4.483 4.640 0.005 0.000 0.202 44 D C 2.075 178.332 176.300 -0.073 0.000 0.974 44 D CA 1.176 55.152 54.000 -0.040 0.000 0.841 44 D CB 0.184 40.955 40.800 -0.048 0.000 0.953 44 D HN 0.520 nan 8.370 nan 0.000 0.478 45 K N -0.115 120.155 120.400 -0.216 0.000 2.103 45 K HA -0.136 4.187 4.320 0.005 0.000 0.207 45 K C 0.896 177.272 176.600 -0.373 0.000 1.048 45 K CA 1.147 57.168 56.287 -0.442 0.000 0.930 45 K CB 0.057 32.011 32.500 -0.911 0.000 0.716 45 K HN 0.042 nan 8.250 nan 0.000 0.444 46 F N 0.086 120.063 119.950 0.044 0.000 2.729 46 F HA 0.230 4.760 4.527 0.005 0.000 0.315 46 F C 0.925 176.573 175.800 -0.253 0.000 1.102 46 F CA -0.517 57.401 58.000 -0.135 0.000 1.204 46 F CB 0.331 39.113 39.000 -0.364 0.000 1.052 46 F HN -0.050 nan 8.300 nan 0.000 0.551 47 K N 0.360 120.776 120.400 0.027 0.000 2.280 47 K HA -0.195 4.128 4.320 0.005 0.000 0.202 47 K C 1.792 178.370 176.600 -0.037 0.000 1.047 47 K CA 1.878 58.148 56.287 -0.028 0.000 0.942 47 K CB -0.854 31.653 32.500 0.013 0.000 0.739 47 K HN 0.406 nan 8.250 nan 0.000 0.457 48 H N 1.384 120.454 119.070 -0.000 0.000 2.457 48 H HA 0.019 4.579 4.556 0.006 0.000 0.294 48 H C 0.438 175.767 175.328 0.001 0.000 1.064 48 H CA 0.245 56.295 56.048 0.003 0.000 1.330 48 H CB -0.599 29.170 29.762 0.012 0.000 1.395 48 H HN 0.136 nan 8.280 nan 0.000 0.541 49 L N 2.545 123.319 121.223 -0.748 0.000 2.456 49 L HA 0.040 4.384 4.340 0.005 0.000 0.277 49 L C 0.851 177.587 176.870 -0.223 0.000 1.124 49 L CA -0.145 54.409 54.840 -0.477 0.000 0.880 49 L CB 0.829 42.598 42.059 -0.483 0.000 1.192 49 L HN 0.125 nan 8.230 nan 0.000 0.463 50 K N 0.739 121.063 120.400 -0.126 0.000 2.157 50 K HA 0.068 4.391 4.320 0.005 0.000 0.207 50 K C 0.906 177.469 176.600 -0.062 0.000 1.030 50 K CA 0.422 56.664 56.287 -0.075 0.000 0.965 50 K CB -0.213 32.264 32.500 -0.039 0.000 0.877 50 K HN 0.656 nan 8.250 nan 0.000 0.460 51 T N -0.569 113.956 114.554 -0.050 0.000 2.904 51 T HA 0.113 4.466 4.350 0.005 0.000 0.290 51 T C 1.073 175.747 174.700 -0.042 0.000 1.018 51 T CA -0.575 61.503 62.100 -0.038 0.000 1.075 51 T CB 1.538 70.391 68.868 -0.025 0.000 0.986 51 T HN 0.324 nan 8.240 nan 0.000 0.523 52 E N 1.202 121.381 120.200 -0.034 0.000 2.150 52 E HA -0.115 4.239 4.350 0.005 0.000 0.193 52 E C 2.202 178.782 176.600 -0.033 0.000 0.985 52 E CA 0.997 57.377 56.400 -0.033 0.000 0.814 52 E CB -0.492 29.188 29.700 -0.032 0.000 0.752 52 E HN 0.844 nan 8.360 nan 0.000 0.466 53 A N 1.198 124.001 122.820 -0.028 0.000 1.902 53 A HA -0.210 4.113 4.320 0.005 0.000 0.217 53 A C 1.910 179.483 177.584 -0.019 0.000 1.181 53 A CA 1.590 53.614 52.037 -0.022 0.000 0.623 53 A CB -0.461 18.530 19.000 -0.016 0.000 0.818 53 A HN 0.326 nan 8.150 nan 0.000 0.443 54 E N -0.568 119.620 120.200 -0.020 0.000 2.110 54 E HA -0.175 4.179 4.350 0.005 0.000 0.193 54 E C 2.104 178.688 176.600 -0.027 0.000 0.988 54 E CA 1.379 57.772 56.400 -0.012 0.000 0.804 54 E CB -0.282 29.407 29.700 -0.018 0.000 0.745 54 E HN 0.654 nan 8.360 nan 0.000 0.458 55 M N 0.671 120.240 119.600 -0.053 0.000 2.067 55 M HA -0.171 4.313 4.480 0.005 0.000 0.260 55 M C 2.157 178.420 176.300 -0.062 0.000 1.069 55 M CA 1.301 56.559 55.300 -0.071 0.000 1.117 55 M CB -0.223 32.346 32.600 -0.052 0.000 1.334 55 M HN -0.073 nan 8.290 nan 0.000 0.407 56 K N 0.425 120.797 120.400 -0.048 0.000 2.103 56 K HA -0.105 4.218 4.320 0.005 0.000 0.207 56 K C 1.882 178.463 176.600 -0.032 0.000 1.048 56 K CA 1.705 57.965 56.287 -0.044 0.000 0.930 56 K CB -0.502 31.975 32.500 -0.038 0.000 0.716 56 K HN 0.352 nan 8.250 nan 0.000 0.444 57 A N 1.050 123.860 122.820 -0.017 0.000 2.208 57 A HA -0.012 4.311 4.320 0.005 0.000 0.209 57 A C 1.150 178.742 177.584 0.013 0.000 1.161 57 A CA 0.145 52.182 52.037 -0.001 0.000 0.782 57 A CB -0.008 18.997 19.000 0.009 0.000 0.816 57 A HN 0.166 nan 8.150 nan 0.000 0.477 58 S N 0.448 116.153 115.700 0.008 0.000 2.448 58 S HA 0.188 4.661 4.470 0.005 0.000 0.279 58 S C 0.778 175.391 174.600 0.022 0.000 1.195 58 S CA -0.490 57.732 58.200 0.036 0.000 1.051 58 S CB 0.280 63.500 63.200 0.034 0.000 0.948 58 S HN 0.399 nan 8.310 nan 0.000 0.493 59 E N 3.491 123.720 120.200 0.048 0.000 2.285 59 E HA -0.082 4.271 4.350 0.005 0.000 0.194 59 E C 1.060 177.706 176.600 0.077 0.000 0.997 59 E CA 0.571 56.998 56.400 0.046 0.000 0.845 59 E CB -0.075 29.652 29.700 0.045 0.000 0.782 59 E HN 0.747 nan 8.360 nan 0.000 0.491 60 D N 0.576 121.052 120.400 0.127 0.000 2.144 60 D HA -0.115 4.528 4.640 0.005 0.000 0.200 60 D C 1.947 178.390 176.300 0.239 0.000 0.978 60 D CA 0.320 54.458 54.000 0.229 0.000 0.833 60 D CB 0.044 41.039 40.800 0.325 0.000 0.961 60 D HN 0.092 nan 8.370 nan 0.000 0.470 61 L N 0.798 122.027 121.223 0.010 0.000 2.056 61 L HA -0.052 4.291 4.340 0.005 0.000 0.207 61 L C 2.163 178.960 176.870 -0.123 0.000 1.078 61 L CA 1.676 56.298 54.840 -0.363 0.000 0.749 61 L CB -0.409 41.325 42.059 -0.542 0.000 0.901 61 L HN -0.136 nan 8.230 nan 0.000 0.433 62 K N -0.421 119.950 120.400 -0.048 0.000 2.057 62 K HA -0.261 4.062 4.320 0.005 0.000 0.207 62 K C 2.287 178.905 176.600 0.030 0.000 1.049 62 K CA 1.739 58.015 56.287 -0.019 0.000 0.931 62 K CB -0.118 32.374 32.500 -0.012 0.000 0.714 62 K HN 0.254 nan 8.250 nan 0.000 0.440 63 K N -0.467 119.981 120.400 0.081 0.000 2.032 63 K HA -0.265 4.058 4.320 0.005 0.000 0.209 63 K C 2.160 178.850 176.600 0.150 0.000 1.048 63 K CA 2.084 58.440 56.287 0.116 0.000 0.927 63 K CB -0.251 32.339 32.500 0.150 0.000 0.712 63 K HN 0.256 nan 8.250 nan 0.000 0.441 64 H N -0.596 118.559 119.070 0.143 0.000 2.387 64 H HA 0.001 4.560 4.556 0.005 0.000 0.299 64 H C 1.817 177.214 175.328 0.115 0.000 1.090 64 H CA 1.987 58.150 56.048 0.192 0.000 1.332 64 H CB -0.493 29.485 29.762 0.360 0.000 1.386 64 H HN 0.386 nan 8.280 nan 0.000 0.516 65 G N -1.077 107.736 108.800 0.021 0.000 2.440 65 G HA2 -0.301 3.662 3.960 0.005 0.000 0.218 65 G HA3 -0.301 3.662 3.960 0.005 0.000 0.218 65 G C 1.765 176.642 174.900 -0.040 0.000 1.154 65 G CA 1.400 46.476 45.100 -0.040 0.000 0.767 65 G HN 0.457 nan 8.290 nan 0.000 0.552 66 T N 0.806 115.351 114.554 -0.014 0.000 2.708 66 T HA -0.123 4.230 4.350 0.005 0.000 0.266 66 T C 2.561 177.258 174.700 -0.005 0.000 1.037 66 T CA 1.300 63.401 62.100 0.001 0.000 1.146 66 T CB -0.366 68.514 68.868 0.020 0.000 0.865 66 T HN 0.064 nan 8.240 nan 0.000 0.435 67 V N 1.344 121.238 119.914 -0.034 0.000 2.252 67 V HA -0.189 3.934 4.120 0.005 0.000 0.249 67 V C 2.681 178.740 176.094 -0.057 0.000 1.056 67 V CA 1.590 63.865 62.300 -0.041 0.000 1.022 67 V CB -0.855 30.936 31.823 -0.053 0.000 0.641 67 V HN 0.317 nan 8.190 nan 0.000 0.445 68 V N -0.321 119.504 119.914 -0.149 0.000 2.261 68 V HA -0.263 3.860 4.120 0.005 0.000 0.246 68 V C 2.281 178.391 176.094 0.027 0.000 1.047 68 V CA 2.119 64.385 62.300 -0.055 0.000 1.015 68 V CB -0.575 31.212 31.823 -0.061 0.000 0.642 68 V HN 0.444 nan 8.190 nan 0.000 0.446 69 L N -0.456 120.802 121.223 0.057 0.000 2.201 69 L HA -0.129 4.214 4.340 0.005 0.000 0.212 69 L C 2.583 179.588 176.870 0.225 0.000 1.105 69 L CA 1.542 56.489 54.840 0.179 0.000 0.775 69 L CB -0.947 41.188 42.059 0.127 0.000 0.913 69 L HN 0.390 nan 8.230 nan 0.000 0.440 70 T N 0.129 114.759 114.554 0.126 0.000 2.746 70 T HA -0.153 4.200 4.350 0.005 0.000 0.267 70 T C 2.046 176.793 174.700 0.078 0.000 1.039 70 T CA 1.396 63.566 62.100 0.118 0.000 1.142 70 T CB -0.114 68.797 68.868 0.072 0.000 0.866 70 T HN 0.451 nan 8.240 nan 0.000 0.444 71 A N 1.221 124.071 122.820 0.050 0.000 1.873 71 A HA 0.008 4.331 4.320 0.005 0.000 0.215 71 A C 2.237 179.795 177.584 -0.045 0.000 1.186 71 A CA 1.253 53.303 52.037 0.022 0.000 0.616 71 A CB -0.834 18.196 19.000 0.050 0.000 0.823 71 A HN 0.400 nan 8.150 nan 0.000 0.442 72 L N 0.230 121.403 121.223 -0.083 0.000 2.017 72 L HA -0.040 4.303 4.340 0.005 0.000 0.208 72 L C 2.415 179.015 176.870 -0.450 0.000 1.073 72 L CA 2.429 57.096 54.840 -0.289 0.000 0.745 72 L CB -1.155 40.735 42.059 -0.282 0.000 0.894 72 L HN 0.309 nan 8.230 nan 0.000 0.432 73 G N -1.078 107.509 108.800 -0.356 0.000 2.446 73 G HA2 -0.250 3.714 3.960 0.005 0.000 0.217 73 G HA3 -0.250 3.714 3.960 0.005 0.000 0.217 73 G C 1.543 176.228 174.900 -0.358 0.000 1.168 73 G CA 0.653 45.387 45.100 -0.611 0.000 0.771 73 G HN 0.615 nan 8.290 nan 0.000 0.551 74 G N 0.921 109.631 108.800 -0.149 0.000 2.440 74 G HA2 -0.193 3.770 3.960 0.005 0.000 0.218 74 G HA3 -0.193 3.770 3.960 0.005 0.000 0.218 74 G C 1.782 176.609 174.900 -0.121 0.000 1.154 74 G CA 0.942 45.985 45.100 -0.095 0.000 0.767 74 G HN 0.461 nan 8.290 nan 0.000 0.552 75 I N 0.243 120.727 120.570 -0.143 0.000 2.233 75 I HA -0.062 4.111 4.170 0.005 0.000 0.243 75 I C 2.680 178.724 176.117 -0.123 0.000 1.093 75 I CA 0.516 61.764 61.300 -0.087 0.000 1.380 75 I CB -0.197 37.764 38.000 -0.065 0.000 1.067 75 I HN 0.102 nan 8.210 nan 0.000 0.413 76 L N 0.347 121.407 121.223 -0.272 0.000 2.079 76 L HA -0.224 4.119 4.340 0.005 0.000 0.210 76 L C 2.390 179.086 176.870 -0.289 0.000 1.081 76 L CA 1.059 55.744 54.840 -0.259 0.000 0.752 76 L CB -0.639 41.130 42.059 -0.482 0.000 0.896 76 L HN 0.158 nan 8.230 nan 0.000 0.433 77 K N 0.188 120.420 120.400 -0.280 0.000 2.280 77 K HA -0.091 4.233 4.320 0.005 0.000 0.202 77 K C 1.795 178.251 176.600 -0.240 0.000 1.047 77 K CA 0.966 57.120 56.287 -0.221 0.000 0.942 77 K CB -0.198 32.214 32.500 -0.147 0.000 0.739 77 K HN 0.177 nan 8.250 nan 0.000 0.457 78 K N 0.649 120.914 120.400 -0.226 0.000 2.459 78 K HA 0.042 4.365 4.320 0.005 0.000 0.193 78 K C -0.165 176.212 176.600 -0.371 0.000 1.030 78 K CA 0.041 56.208 56.287 -0.199 0.000 1.026 78 K CB 0.105 32.565 32.500 -0.066 0.000 0.809 78 K HN 0.126 nan 8.250 nan 0.000 0.504 79 K N 0.107 120.065 120.400 -0.736 0.000 3.257 79 K HA -0.262 4.061 4.320 0.005 0.000 0.270 79 K C 0.741 176.764 176.600 -0.962 0.000 0.984 79 K CA 0.223 55.536 56.287 -1.623 0.000 0.739 79 K CB -1.841 29.811 32.500 -1.413 0.000 1.351 79 K HN 0.518 nan 8.250 nan 0.000 0.463 80 G N -0.001 108.483 108.800 -0.528 0.000 2.383 80 G HA2 -0.337 3.627 3.960 0.005 0.000 0.229 80 G HA3 -0.337 3.627 3.960 0.005 0.000 0.229 80 G C 0.058 174.497 174.900 -0.769 0.000 1.089 80 G CA 0.233 45.006 45.100 -0.546 0.000 0.640 80 G HN 0.593 nan 8.290 nan 0.000 0.510 81 H N 2.161 121.001 119.070 -0.383 0.000 2.983 81 H HA 0.191 4.751 4.556 0.006 0.000 0.222 81 H C 1.319 176.560 175.328 -0.145 0.000 1.828 81 H CA 0.957 56.865 56.048 -0.233 0.000 1.309 81 H CB -0.852 28.813 29.762 -0.161 0.000 1.644 81 H HN 0.880 nan 8.280 nan 0.000 0.561 82 H N -0.992 118.083 119.070 0.009 0.000 2.528 82 H HA 0.138 4.697 4.556 0.004 0.000 0.282 82 H C 0.458 175.797 175.328 0.018 0.000 1.097 82 H CA -0.234 55.819 56.048 0.008 0.000 1.121 82 H CB 0.511 30.279 29.762 0.010 0.000 1.590 82 H HN 0.209 nan 8.280 nan 0.000 0.553 83 E N 2.348 122.687 120.200 0.232 0.000 2.049 83 E HA -0.205 4.149 4.350 0.005 0.000 0.198 83 E C 2.512 179.169 176.600 0.094 0.000 1.007 83 E CA 1.790 58.283 56.400 0.155 0.000 0.809 83 E CB -0.228 29.527 29.700 0.092 0.000 0.749 83 E HN 0.576 nan 8.360 nan 0.000 0.450 84 A N 0.980 123.846 122.820 0.076 0.000 1.892 84 A HA -0.294 4.029 4.320 0.005 0.000 0.218 84 A C 1.988 179.600 177.584 0.048 0.000 1.188 84 A CA 2.143 54.211 52.037 0.051 0.000 0.631 84 A CB -0.553 18.471 19.000 0.041 0.000 0.822 84 A HN 0.190 nan 8.150 nan 0.000 0.447 85 E N -0.636 119.599 120.200 0.057 0.000 2.122 85 E HA 0.044 4.397 4.350 0.005 0.000 0.190 85 E C 1.919 178.541 176.600 0.036 0.000 0.977 85 E CA 0.733 57.161 56.400 0.046 0.000 0.820 85 E CB -0.354 29.373 29.700 0.046 0.000 0.770 85 E HN 0.580 nan 8.360 nan 0.000 0.462 86 L N 0.812 122.048 121.223 0.020 0.000 2.044 86 L HA -0.091 4.252 4.340 0.005 0.000 0.205 86 L C 2.308 179.165 176.870 -0.022 0.000 1.075 86 L CA 1.343 56.161 54.840 -0.037 0.000 0.747 86 L CB -0.100 41.863 42.059 -0.160 0.000 0.903 86 L HN 0.019 nan 8.230 nan 0.000 0.435 87 K N -0.109 120.294 120.400 0.005 0.000 2.034 87 K HA -0.207 4.117 4.320 0.005 0.000 0.214 87 K C -0.570 176.044 176.600 0.023 0.000 1.051 87 K CA 2.170 58.464 56.287 0.012 0.000 0.931 87 K CB -1.121 31.393 32.500 0.022 0.000 0.715 87 K HN 0.302 nan 8.250 nan 0.000 0.446 88 P HA -0.163 nan 4.420 nan 0.000 0.216 88 P C 1.519 178.862 177.300 0.070 0.000 1.150 88 P CA 0.957 64.081 63.100 0.041 0.000 0.837 88 P CB -0.070 31.654 31.700 0.041 0.000 0.786 89 L N -0.167 121.104 121.223 0.080 0.000 2.017 89 L HA -0.115 4.228 4.340 0.005 0.000 0.208 89 L C 2.423 179.383 176.870 0.151 0.000 1.073 89 L CA 2.177 57.096 54.840 0.132 0.000 0.745 89 L CB -1.438 40.663 42.059 0.070 0.000 0.894 89 L HN -0.096 nan 8.230 nan 0.000 0.432 90 A N -1.232 121.623 122.820 0.060 0.000 1.877 90 A HA -0.254 4.069 4.320 0.005 0.000 0.216 90 A C 2.181 179.869 177.584 0.173 0.000 1.186 90 A CA 1.830 53.932 52.037 0.108 0.000 0.620 90 A CB -0.617 18.392 19.000 0.015 0.000 0.822 90 A HN 0.653 nan 8.150 nan 0.000 0.443 91 Q N -0.450 119.396 119.800 0.077 0.000 2.084 91 Q HA -0.181 4.162 4.340 0.005 0.000 0.202 91 Q C 1.343 177.301 176.000 -0.069 0.000 0.978 91 Q CA 1.520 57.321 55.803 -0.002 0.000 0.844 91 Q CB -0.253 28.479 28.738 -0.009 0.000 0.898 91 Q HN 0.652 nan 8.270 nan 0.000 0.426 92 D N -0.446 119.937 120.400 -0.029 0.000 2.194 92 D HA -0.088 4.555 4.640 0.005 0.000 0.204 92 D C 1.623 177.749 176.300 -0.289 0.000 0.964 92 D CA 0.935 54.821 54.000 -0.189 0.000 0.846 92 D CB -0.072 40.638 40.800 -0.151 0.000 0.962 92 D HN 0.334 nan 8.370 nan 0.000 0.490 93 H N 0.683 119.717 119.070 -0.060 0.000 2.457 93 H HA 0.082 4.641 4.556 0.006 0.000 0.294 93 H C 1.951 177.132 175.328 -0.245 0.000 1.064 93 H CA 1.274 57.349 56.048 0.045 0.000 1.330 93 H CB 0.108 30.003 29.762 0.222 0.000 1.395 93 H HN 0.112 nan 8.280 nan 0.000 0.541 94 A N -0.497 122.102 122.820 -0.369 0.000 1.850 94 A HA -0.069 4.254 4.320 0.005 0.000 0.212 94 A C 2.311 179.267 177.584 -1.046 0.000 1.208 94 A CA 1.569 52.888 52.037 -1.196 0.000 0.609 94 A CB -0.585 17.706 19.000 -1.180 0.000 0.860 94 A HN 0.381 nan 8.150 nan 0.000 0.448 95 T N -0.537 113.676 114.554 -0.570 0.000 2.851 95 T HA -0.019 4.335 4.350 0.005 0.000 0.262 95 T C 1.988 176.488 174.700 -0.334 0.000 1.043 95 T CA 1.360 63.228 62.100 -0.386 0.000 1.140 95 T CB -0.018 68.707 68.868 -0.239 0.000 0.872 95 T HN 0.394 nan 8.240 nan 0.000 0.446 96 K N 0.102 120.267 120.400 -0.392 0.000 2.056 96 K HA -0.035 4.289 4.320 0.005 0.000 0.205 96 K C 2.192 178.562 176.600 -0.383 0.000 1.035 96 K CA 0.782 56.819 56.287 -0.417 0.000 0.955 96 K CB -0.059 32.095 32.500 -0.577 0.000 0.769 96 K HN 0.307 nan 8.250 nan 0.000 0.447 97 H N 1.227 120.144 119.070 -0.255 0.000 2.502 97 H HA 0.107 4.666 4.556 0.005 0.000 0.283 97 H C 0.010 175.228 175.328 -0.183 0.000 1.015 97 H CA 0.564 56.464 56.048 -0.248 0.000 1.298 97 H CB 0.140 29.685 29.762 -0.361 0.000 1.411 97 H HN 0.198 nan 8.280 nan 0.000 0.556 98 K N 0.638 120.931 120.400 -0.178 0.000 3.393 98 K HA -0.130 4.194 4.320 0.005 0.000 0.272 98 K C -0.840 175.838 176.600 0.129 0.000 1.004 98 K CA 0.205 56.402 56.287 -0.149 0.000 0.764 98 K CB -1.453 31.066 32.500 0.032 0.000 1.373 98 K HN 0.157 nan 8.250 nan 0.000 0.458 99 I N 1.568 122.197 120.570 0.098 0.000 2.297 99 I HA 0.210 4.383 4.170 0.005 0.000 0.291 99 I C -1.806 174.558 176.117 0.411 0.000 1.033 99 I CA -2.943 58.524 61.300 0.279 0.000 1.253 99 I CB 0.271 38.508 38.000 0.394 0.000 1.396 99 I HN -0.028 nan 8.210 nan 0.000 0.476 100 P HA 0.137 nan 4.420 nan 0.000 0.269 100 P C 1.352 178.702 177.300 0.083 0.000 1.209 100 P CA -0.281 62.826 63.100 0.012 0.000 0.776 100 P CB 1.268 32.710 31.700 -0.430 0.000 0.876 101 I N 1.361 122.030 120.570 0.164 0.000 2.423 101 I HA -0.220 3.954 4.170 0.005 0.000 0.254 101 I C 1.960 177.999 176.117 -0.129 0.000 1.151 101 I CA 1.678 62.973 61.300 -0.008 0.000 1.421 101 I CB -0.715 37.239 38.000 -0.076 0.000 1.079 101 I HN 0.445 nan 8.210 nan 0.000 0.431 102 K N 0.892 121.155 120.400 -0.228 0.000 2.147 102 K HA -0.205 4.118 4.320 0.005 0.000 0.205 102 K C 1.947 178.194 176.600 -0.587 0.000 1.049 102 K CA 1.566 57.594 56.287 -0.431 0.000 0.936 102 K CB -0.329 31.892 32.500 -0.467 0.000 0.722 102 K HN 0.163 nan 8.250 nan 0.000 0.446 103 Y N 0.486 120.563 120.300 -0.371 0.000 2.352 103 Y HA -0.028 4.525 4.550 0.004 0.000 0.292 103 Y C 1.841 177.732 175.900 -0.014 0.000 1.136 103 Y CA 0.523 58.538 58.100 -0.142 0.000 1.227 103 Y CB -0.559 37.989 38.460 0.145 0.000 0.991 103 Y HN -0.005 nan 8.280 nan 0.000 0.545 104 L N -0.271 121.021 121.223 0.114 0.000 2.217 104 L HA -0.158 4.186 4.340 0.005 0.000 0.211 104 L C 2.431 179.352 176.870 0.086 0.000 1.107 104 L CA 1.274 56.180 54.840 0.109 0.000 0.783 104 L CB -0.367 41.694 42.059 0.002 0.000 0.919 104 L HN 0.200 nan 8.230 nan 0.000 0.442 105 E N 0.419 120.602 120.200 -0.028 0.000 2.047 105 E HA -0.212 4.142 4.350 0.005 0.000 0.191 105 E C 2.215 178.906 176.600 0.152 0.000 0.987 105 E CA 1.258 57.661 56.400 0.005 0.000 0.799 105 E CB 0.004 29.646 29.700 -0.095 0.000 0.752 105 E HN 0.285 nan 8.360 nan 0.000 0.449 106 F N 1.164 121.144 119.950 0.050 0.000 2.095 106 F HA -0.189 4.339 4.527 0.002 0.000 0.298 106 F C 2.450 178.290 175.800 0.067 0.000 1.104 106 F CA 0.901 58.893 58.000 -0.013 0.000 1.232 106 F CB -0.952 37.905 39.000 -0.238 0.000 0.987 106 F HN 0.125 nan 8.300 nan 0.000 0.475 107 I N -0.792 119.949 120.570 0.286 0.000 2.315 107 I HA -0.288 3.885 4.170 0.005 0.000 0.248 107 I C 2.344 178.568 176.117 0.177 0.000 1.117 107 I CA 1.028 62.449 61.300 0.201 0.000 1.404 107 I CB -0.252 37.867 38.000 0.198 0.000 1.071 107 I HN 0.024 nan 8.210 nan 0.000 0.419 108 S N 0.681 116.493 115.700 0.186 0.000 2.359 108 S HA -0.225 4.248 4.470 0.005 0.000 0.224 108 S C 1.558 176.262 174.600 0.173 0.000 1.035 108 S CA 1.749 60.049 58.200 0.166 0.000 1.018 108 S CB -0.391 62.907 63.200 0.165 0.000 0.876 108 S HN 0.519 nan 8.310 nan 0.000 0.448 109 D N 1.573 122.091 120.400 0.197 0.000 2.117 109 D HA 0.013 4.656 4.640 0.005 0.000 0.197 109 D C 2.157 178.581 176.300 0.208 0.000 0.987 109 D CA 1.169 55.294 54.000 0.209 0.000 0.829 109 D CB -0.526 40.411 40.800 0.228 0.000 0.961 109 D HN 0.382 nan 8.370 nan 0.000 0.460 110 A N 0.856 123.782 122.820 0.177 0.000 1.908 110 A HA -0.163 4.160 4.320 0.005 0.000 0.218 110 A C 2.380 180.055 177.584 0.152 0.000 1.181 110 A CA 0.969 53.087 52.037 0.135 0.000 0.627 110 A CB -0.752 18.295 19.000 0.079 0.000 0.818 110 A HN 0.191 nan 8.150 nan 0.000 0.445 111 I N -0.763 119.889 120.570 0.137 0.000 2.127 111 I HA -0.289 3.884 4.170 0.005 0.000 0.241 111 I C 2.266 178.458 176.117 0.124 0.000 1.075 111 I CA 1.494 62.864 61.300 0.116 0.000 1.334 111 I CB -0.401 37.666 38.000 0.111 0.000 1.040 111 I HN 0.249 nan 8.210 nan 0.000 0.405 112 I N 0.151 120.831 120.570 0.184 0.000 2.163 112 I HA -0.349 3.824 4.170 0.005 0.000 0.243 112 I C 2.580 178.878 176.117 0.302 0.000 1.085 112 I CA 1.829 63.285 61.300 0.259 0.000 1.347 112 I CB -0.753 37.445 38.000 0.330 0.000 1.044 112 I HN 0.222 nan 8.210 nan 0.000 0.408 113 H N 0.011 119.207 119.070 0.211 0.000 2.319 113 H HA -0.164 4.394 4.556 0.004 0.000 0.299 113 H C 2.230 177.642 175.328 0.140 0.000 1.092 113 H CA 2.250 58.415 56.048 0.194 0.000 1.302 113 H CB -0.079 29.752 29.762 0.116 0.000 1.373 113 H HN 0.090 nan 8.280 nan 0.000 0.497 114 V N 0.548 120.588 119.914 0.211 0.000 2.407 114 V HA -0.251 3.872 4.120 0.005 0.000 0.248 114 V C 2.630 178.736 176.094 0.019 0.000 1.055 114 V CA 1.803 64.159 62.300 0.092 0.000 1.049 114 V CB -0.586 31.279 31.823 0.071 0.000 0.662 114 V HN 0.418 nan 8.190 nan 0.000 0.455 115 L N -0.996 120.210 121.223 -0.029 0.000 2.083 115 L HA -0.175 4.168 4.340 0.005 0.000 0.209 115 L C 2.658 179.486 176.870 -0.071 0.000 1.083 115 L CA 1.475 56.205 54.840 -0.184 0.000 0.752 115 L CB -0.781 40.773 42.059 -0.841 0.000 0.899 115 L HN 0.426 nan 8.230 nan 0.000 0.433 116 H N -1.579 117.545 119.070 0.091 0.000 2.395 116 H HA -0.098 4.461 4.556 0.005 0.000 0.299 116 H C 2.574 177.891 175.328 -0.018 0.000 1.070 116 H CA 1.559 57.688 56.048 0.134 0.000 1.356 116 H CB 0.064 29.879 29.762 0.089 0.000 1.401 116 H HN 0.258 nan 8.280 nan 0.000 0.524 117 S N 0.565 116.265 115.700 0.001 0.000 2.368 117 S HA -0.105 4.368 4.470 0.005 0.000 0.225 117 S C 1.901 176.426 174.600 -0.125 0.000 1.030 117 S CA 1.174 59.328 58.200 -0.077 0.000 0.999 117 S CB 0.122 63.272 63.200 -0.082 0.000 0.844 117 S HN 0.348 nan 8.310 nan 0.000 0.459 118 K N -0.563 119.706 120.400 -0.218 0.000 2.361 118 K HA 0.106 4.429 4.320 0.005 0.000 0.196 118 K C 0.089 176.256 176.600 -0.722 0.000 1.039 118 K CA 0.489 56.476 56.287 -0.500 0.000 1.001 118 K CB 0.136 32.205 32.500 -0.719 0.000 0.795 118 K HN 0.513 nan 8.250 nan 0.000 0.495 119 H N 0.687 119.746 119.070 -0.017 0.000 2.535 119 H HA 0.175 4.734 4.556 0.005 0.000 0.232 119 H C -2.625 172.753 175.328 0.084 0.000 1.405 119 H CA -1.994 54.065 56.048 0.018 0.000 1.224 119 H CB 0.290 30.044 29.762 -0.014 0.000 1.763 119 H HN 0.040 nan 8.280 nan 0.000 0.529 120 P HA 0.050 nan 4.420 nan 0.000 0.265 120 P C 1.177 178.553 177.300 0.128 0.000 1.222 120 P CA 1.161 64.339 63.100 0.130 0.000 0.767 120 P CB 0.878 32.611 31.700 0.055 0.000 0.801 121 G N 3.572 112.467 108.800 0.158 0.000 2.195 121 G HA2 -0.252 3.711 3.960 0.005 0.000 0.246 121 G HA3 -0.252 3.711 3.960 0.005 0.000 0.246 121 G C 0.711 175.681 174.900 0.117 0.000 0.984 121 G CA 0.438 45.603 45.100 0.109 0.000 0.633 121 G HN 0.531 nan 8.290 nan 0.000 0.525 122 D N -1.097 119.402 120.400 0.166 0.000 2.417 122 D HA 0.274 4.917 4.640 0.005 0.000 0.207 122 D C 0.236 176.665 176.300 0.216 0.000 1.075 122 D CA -0.267 53.829 54.000 0.161 0.000 0.851 122 D CB 0.081 40.984 40.800 0.172 0.000 0.976 122 D HN 0.225 nan 8.370 nan 0.000 0.505 123 F N 1.190 121.163 119.950 0.037 0.000 2.363 123 F HA 0.614 5.146 4.527 0.008 0.000 0.366 123 F C 0.496 176.314 175.800 0.030 0.000 1.083 123 F CA -1.029 56.952 58.000 -0.032 0.000 1.176 123 F CB 0.424 39.336 39.000 -0.148 0.000 1.432 123 F HN -0.149 nan 8.300 nan 0.000 0.482 124 G N 2.163 110.924 108.800 -0.064 0.000 2.653 124 G HA2 0.368 4.331 3.960 0.005 0.000 0.265 124 G HA3 0.368 4.331 3.960 0.005 0.000 0.265 124 G C 0.868 175.638 174.900 -0.217 0.000 1.237 124 G CA -0.116 44.923 45.100 -0.102 0.000 0.946 124 G HN 0.845 nan 8.290 nan 0.000 0.522 125 A N -0.220 122.526 122.820 -0.123 0.000 1.908 125 A HA -0.110 4.214 4.320 0.005 0.000 0.218 125 A C 2.048 179.555 177.584 -0.129 0.000 1.181 125 A CA 2.259 54.224 52.037 -0.120 0.000 0.627 125 A CB -0.554 18.405 19.000 -0.068 0.000 0.818 125 A HN 0.764 nan 8.150 nan 0.000 0.445 126 D N 0.139 120.482 120.400 -0.096 0.000 2.144 126 D HA -0.029 4.614 4.640 0.005 0.000 0.200 126 D C 1.985 178.231 176.300 -0.089 0.000 0.978 126 D CA 1.284 55.239 54.000 -0.075 0.000 0.833 126 D CB -0.465 40.310 40.800 -0.043 0.000 0.961 126 D HN 0.397 nan 8.370 nan 0.000 0.470 127 A N 1.131 123.884 122.820 -0.111 0.000 1.873 127 A HA -0.239 4.085 4.320 0.005 0.000 0.215 127 A C 2.357 179.848 177.584 -0.155 0.000 1.186 127 A CA 1.764 53.764 52.037 -0.063 0.000 0.616 127 A CB -0.929 18.096 19.000 0.040 0.000 0.823 127 A HN 0.304 nan 8.150 nan 0.000 0.442 128 Q N -0.578 118.898 119.800 -0.540 0.000 2.096 128 Q HA -0.138 4.205 4.340 0.005 0.000 0.204 128 Q C 2.053 177.974 176.000 -0.132 0.000 0.982 128 Q CA 1.720 57.210 55.803 -0.521 0.000 0.850 128 Q CB -0.529 27.873 28.738 -0.559 0.000 0.901 128 Q HN 0.598 nan 8.270 nan 0.000 0.422 129 G N 0.332 109.059 108.800 -0.122 0.000 2.459 129 G HA2 -0.281 3.682 3.960 0.005 0.000 0.217 129 G HA3 -0.281 3.682 3.960 0.005 0.000 0.217 129 G C 1.453 176.316 174.900 -0.063 0.000 1.183 129 G CA 1.038 46.096 45.100 -0.071 0.000 0.776 129 G HN 0.511 nan 8.290 nan 0.000 0.552 130 A N 0.175 122.955 122.820 -0.067 0.000 1.877 130 A HA 0.001 4.324 4.320 0.005 0.000 0.216 130 A C 2.364 179.908 177.584 -0.067 0.000 1.186 130 A CA 2.302 54.282 52.037 -0.094 0.000 0.620 130 A CB -0.394 18.561 19.000 -0.075 0.000 0.822 130 A HN 0.398 nan 8.150 nan 0.000 0.443 131 M N -0.124 119.498 119.600 0.038 0.000 2.117 131 M HA -0.095 4.388 4.480 0.005 0.000 0.262 131 M C 2.013 178.354 176.300 0.070 0.000 1.065 131 M CA 2.352 57.712 55.300 0.099 0.000 1.114 131 M CB -0.773 31.983 32.600 0.260 0.000 1.361 131 M HN 0.382 nan 8.290 nan 0.000 0.408 132 T N 0.040 114.632 114.554 0.064 0.000 2.652 132 T HA -0.203 4.151 4.350 0.005 0.000 0.267 132 T C 1.803 176.514 174.700 0.018 0.000 1.039 132 T CA 1.893 64.028 62.100 0.058 0.000 1.153 132 T CB -0.297 68.601 68.868 0.050 0.000 0.863 132 T HN 0.411 nan 8.240 nan 0.000 0.428 133 K N 0.955 121.334 120.400 -0.036 0.000 2.097 133 K HA -0.000 4.323 4.320 0.005 0.000 0.206 133 K C 2.400 178.948 176.600 -0.087 0.000 1.049 133 K CA 1.162 57.404 56.287 -0.075 0.000 0.933 133 K CB -0.330 32.090 32.500 -0.133 0.000 0.717 133 K HN 0.282 nan 8.250 nan 0.000 0.442 134 A N 0.740 123.486 122.820 -0.124 0.000 1.933 134 A HA -0.103 4.220 4.320 0.005 0.000 0.218 134 A C 2.042 179.666 177.584 0.067 0.000 1.175 134 A CA 1.248 53.230 52.037 -0.091 0.000 0.628 134 A CB -0.536 18.408 19.000 -0.093 0.000 0.814 134 A HN 0.307 nan 8.150 nan 0.000 0.444 135 L N -0.935 120.326 121.223 0.063 0.000 2.156 135 L HA -0.149 4.194 4.340 0.005 0.000 0.208 135 L C 2.522 179.497 176.870 0.175 0.000 1.095 135 L CA 1.242 56.158 54.840 0.127 0.000 0.770 135 L CB -0.469 41.650 42.059 0.100 0.000 0.914 135 L HN 0.464 nan 8.230 nan 0.000 0.439 136 E N 0.072 120.332 120.200 0.100 0.000 2.047 136 E HA -0.252 4.101 4.350 0.005 0.000 0.191 136 E C 2.094 178.741 176.600 0.078 0.000 0.987 136 E CA 1.027 57.469 56.400 0.071 0.000 0.799 136 E CB -0.123 29.597 29.700 0.034 0.000 0.752 136 E HN 0.230 nan 8.360 nan 0.000 0.449 137 L N 0.725 122.008 121.223 0.100 0.000 2.042 137 L HA -0.192 4.151 4.340 0.005 0.000 0.210 137 L C 2.108 179.089 176.870 0.185 0.000 1.076 137 L CA 1.617 56.542 54.840 0.141 0.000 0.749 137 L CB -0.567 41.600 42.059 0.181 0.000 0.893 137 L HN 0.119 nan 8.230 nan 0.000 0.432 138 F N 0.242 120.217 119.950 0.042 0.000 2.095 138 F HA -0.212 4.317 4.527 0.003 0.000 0.298 138 F C 2.586 178.326 175.800 -0.099 0.000 1.104 138 F CA 1.786 59.749 58.000 -0.062 0.000 1.232 138 F CB -0.357 38.600 39.000 -0.071 0.000 0.987 138 F HN -0.011 nan 8.300 nan 0.000 0.475 139 R N 0.042 120.471 120.500 -0.118 0.000 2.081 139 R HA -0.196 4.147 4.340 0.005 0.000 0.235 139 R C 2.073 178.233 176.300 -0.233 0.000 1.131 139 R CA 1.565 57.516 56.100 -0.249 0.000 0.960 139 R CB -0.778 29.476 30.300 -0.076 0.000 0.856 139 R HN 0.344 nan 8.270 nan 0.000 0.436 140 N N 0.720 119.350 118.700 -0.115 0.000 2.120 140 N HA -0.156 4.587 4.740 0.005 0.000 0.188 140 N C 1.137 176.585 175.510 -0.102 0.000 1.024 140 N CA 1.565 54.564 53.050 -0.084 0.000 0.852 140 N CB -0.077 38.397 38.487 -0.022 0.000 1.003 140 N HN 0.076 nan 8.380 nan 0.000 0.424 141 D N -0.282 120.054 120.400 -0.105 0.000 2.183 141 D HA -0.017 4.627 4.640 0.005 0.000 0.203 141 D C 1.879 178.065 176.300 -0.190 0.000 0.969 141 D CA 0.542 54.489 54.000 -0.088 0.000 0.842 141 D CB -0.063 40.750 40.800 0.021 0.000 0.957 141 D HN 0.390 nan 8.370 nan 0.000 0.484 142 I N 0.857 121.214 120.570 -0.356 0.000 2.252 142 I HA -0.225 3.949 4.170 0.005 0.000 0.245 142 I C 2.408 178.283 176.117 -0.403 0.000 1.102 142 I CA 0.872 61.896 61.300 -0.460 0.000 1.385 142 I CB -0.195 37.372 38.000 -0.721 0.000 1.064 142 I HN -0.073 nan 8.210 nan 0.000 0.414 143 A N 0.888 123.506 122.820 -0.337 0.000 1.908 143 A HA -0.219 4.104 4.320 0.005 0.000 0.218 143 A C 2.547 180.098 177.584 -0.054 0.000 1.181 143 A CA 1.990 53.910 52.037 -0.195 0.000 0.627 143 A CB -0.836 18.079 19.000 -0.141 0.000 0.818 143 A HN 0.447 nan 8.150 nan 0.000 0.445 144 A N -0.229 122.558 122.820 -0.056 0.000 1.908 144 A HA -0.165 4.158 4.320 0.005 0.000 0.218 144 A C 2.051 179.654 177.584 0.032 0.000 1.181 144 A CA 1.882 53.916 52.037 -0.005 0.000 0.627 144 A CB -0.335 18.659 19.000 -0.010 0.000 0.818 144 A HN 0.377 nan 8.150 nan 0.000 0.445 145 K N -1.094 119.327 120.400 0.034 0.000 2.155 145 K HA -0.063 4.261 4.320 0.005 0.000 0.203 145 K C 1.748 178.469 176.600 0.203 0.000 1.052 145 K CA 1.000 57.340 56.287 0.089 0.000 0.948 145 K CB -0.648 31.893 32.500 0.070 0.000 0.728 145 K HN 0.588 nan 8.250 nan 0.000 0.448 146 Y N 1.797 122.102 120.300 0.007 0.000 2.200 146 Y HA -0.149 4.404 4.550 0.006 0.000 0.290 146 Y C 2.524 178.461 175.900 0.062 0.000 1.137 146 Y CA 0.874 59.013 58.100 0.066 0.000 1.163 146 Y CB -0.535 37.985 38.460 0.100 0.000 0.988 146 Y HN 0.058 nan 8.280 nan 0.000 0.518 147 K N 0.611 121.126 120.400 0.190 0.000 2.026 147 K HA -0.198 4.125 4.320 0.005 0.000 0.208 147 K C 1.852 178.494 176.600 0.070 0.000 1.048 147 K CA 1.955 58.300 56.287 0.096 0.000 0.929 147 K CB -0.130 32.405 32.500 0.058 0.000 0.713 147 K HN 0.330 nan 8.250 nan 0.000 0.439 148 E N 0.299 120.539 120.200 0.066 0.000 2.118 148 E HA -0.191 4.162 4.350 0.005 0.000 0.195 148 E C 1.849 178.472 176.600 0.038 0.000 0.992 148 E CA 1.395 57.821 56.400 0.043 0.000 0.804 148 E CB -0.117 29.605 29.700 0.037 0.000 0.741 148 E HN 0.351 nan 8.360 nan 0.000 0.458 149 L N -0.378 120.875 121.223 0.051 0.000 2.554 149 L HA 0.117 4.460 4.340 0.005 0.000 0.226 149 L C 1.429 178.324 176.870 0.042 0.000 1.137 149 L CA 0.350 55.208 54.840 0.030 0.000 0.863 149 L CB -0.259 41.801 42.059 0.002 0.000 0.985 149 L HN 0.265 nan 8.230 nan 0.000 0.451 150 G N 0.638 109.469 108.800 0.052 0.000 2.198 150 G HA2 -0.352 3.611 3.960 0.005 0.000 0.260 150 G HA3 -0.352 3.611 3.960 0.005 0.000 0.260 150 G C 0.050 174.976 174.900 0.042 0.000 1.025 150 G CA -0.098 45.023 45.100 0.035 0.000 0.769 150 G HN 0.266 nan 8.290 nan 0.000 0.507 151 F N 0.908 120.790 119.950 -0.114 0.000 2.421 151 F HA 0.600 5.130 4.527 0.005 0.000 0.358 151 F C 1.077 176.798 175.800 -0.131 0.000 1.115 151 F CA -0.707 57.177 58.000 -0.193 0.000 1.160 151 F CB 1.202 39.955 39.000 -0.411 0.000 1.123 151 F HN 0.023 nan 8.300 nan 0.000 0.508 152 Q N 4.210 123.598 119.800 -0.686 0.000 2.263 152 Q HA 0.391 4.734 4.340 0.005 0.000 0.196 152 Q C 1.041 176.539 176.000 -0.836 0.000 0.965 152 Q CA 1.028 56.499 55.803 -0.553 0.000 0.851 152 Q CB -0.349 28.206 28.738 -0.306 0.000 0.948 152 Q HN 0.961 nan 8.270 nan 0.000 0.516 153 G N 0.000 108.182 108.800 -1.031 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 153 G CA 0.000 44.647 45.100 -0.756 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925