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 2hfn_1_J DATA FIRST_RESID 5 DATA SEQUENCE SLYRLIYSSQ GIPNLQPQDL KDILESSQRN NPANGITGLL CYSKPAFLQV DATA SEQUENCE LEGECEQVNE TYHRIVQDER HHSPQIIECM PIRRRNFEVW SMQAITVNDL DATA SEQUENCE STEQVKTLVL KYSGFTTLRP SAMDPEQCLN FLLDIAKIYE LS 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.752 174.600 0.254 0.000 1.055 5 S CA 0.000 58.308 58.200 0.180 0.000 1.107 5 S CB 0.000 63.254 63.200 0.091 0.000 0.593 6 L N 3.113 124.448 121.223 0.187 0.000 2.410 6 L HA 0.630 4.970 4.340 -0.000 0.000 0.273 6 L C -0.995 176.012 176.870 0.230 0.000 1.152 6 L CA 0.510 55.455 54.840 0.175 0.000 0.855 6 L CB -0.015 42.098 42.059 0.091 0.000 1.129 6 L HN 0.390 nan 8.230 nan 0.000 0.463 7 Y N 4.286 124.609 120.300 0.038 0.000 2.576 7 Y HA 0.615 5.165 4.550 -0.000 0.000 0.346 7 Y C -0.277 175.651 175.900 0.047 0.000 1.018 7 Y CA -0.828 57.294 58.100 0.037 0.000 1.050 7 Y CB 1.589 40.068 38.460 0.031 0.000 1.280 7 Y HN 0.558 nan 8.280 nan 0.000 0.474 8 R N 3.043 123.611 120.500 0.113 0.000 2.670 8 R HA 0.753 5.093 4.340 -0.000 0.000 0.289 8 R C -2.199 174.167 176.300 0.109 0.000 0.965 8 R CA -0.801 55.366 56.100 0.112 0.000 0.899 8 R CB 1.507 31.855 30.300 0.081 0.000 1.173 8 R HN 0.809 nan 8.270 nan 0.000 0.456 9 L N 5.632 126.907 121.223 0.087 0.000 2.409 9 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 9 L C -1.422 175.469 176.870 0.035 0.000 0.980 9 L CA -0.674 54.185 54.840 0.032 0.000 0.826 9 L CB 1.691 43.726 42.059 -0.039 0.000 1.268 9 L HN 0.650 nan 8.230 nan 0.000 0.407 10 I N 5.105 125.686 120.570 0.017 0.000 2.433 10 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 10 I C -1.090 175.061 176.117 0.058 0.000 1.001 10 I CA -0.684 60.616 61.300 -0.001 0.000 1.119 10 I CB 1.654 39.644 38.000 -0.016 0.000 1.289 10 I HN 0.586 nan 8.210 nan 0.000 0.438 11 Y N 3.588 123.877 120.300 -0.017 0.000 2.625 11 Y HA 0.788 5.338 4.550 -0.000 0.000 0.338 11 Y C -0.833 175.108 175.900 0.070 0.000 1.123 11 Y CA -1.082 57.029 58.100 0.018 0.000 1.046 11 Y CB 1.340 39.840 38.460 0.066 0.000 1.299 11 Y HN 0.537 nan 8.280 nan 0.000 0.464 12 S N 1.125 116.931 115.700 0.177 0.000 2.599 12 S HA 0.947 5.417 4.470 -0.000 0.000 0.294 12 S C -0.829 173.973 174.600 0.337 0.000 1.094 12 S CA -0.026 58.248 58.200 0.123 0.000 0.931 12 S CB 1.615 64.847 63.200 0.053 0.000 1.093 12 S HN 1.655 nan 8.310 nan 0.000 0.488 13 S N 0.536 116.420 115.700 0.306 0.000 2.615 13 S HA 0.565 5.034 4.470 -0.000 0.000 0.269 13 S C -2.008 172.699 174.600 0.178 0.000 1.161 13 S CA -0.983 57.371 58.200 0.257 0.000 0.817 13 S CB 1.356 64.787 63.200 0.385 0.000 1.131 13 S HN 0.656 nan 8.310 nan 0.000 0.467 14 Q N 1.218 120.993 119.800 -0.041 0.000 2.340 14 Q HA 0.473 4.813 4.340 -0.000 0.000 0.259 14 Q C 0.441 176.404 176.000 -0.062 0.000 0.964 14 Q CA -0.176 55.513 55.803 -0.190 0.000 0.900 14 Q CB 1.070 29.444 28.738 -0.607 0.000 1.228 14 Q HN 0.959 nan 8.270 nan 0.000 0.449 15 G N 2.469 111.344 108.800 0.125 0.000 2.491 15 G HA2 0.329 4.289 3.960 -0.000 0.000 0.242 15 G HA3 0.329 4.289 3.960 -0.000 0.000 0.242 15 G C 0.468 175.470 174.900 0.170 0.000 1.266 15 G CA -0.582 44.661 45.100 0.239 0.000 0.844 15 G HN 0.711 nan 8.290 nan 0.000 0.571 16 I N 0.788 121.489 120.570 0.219 0.000 2.813 16 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 16 I C -1.109 175.088 176.117 0.133 0.000 1.196 16 I CA -1.562 59.857 61.300 0.197 0.000 1.421 16 I CB 0.634 38.732 38.000 0.165 0.000 1.365 16 I HN 0.266 nan 8.210 nan 0.000 0.591 17 P HA -0.216 nan 4.420 nan 0.000 0.216 17 P C 0.596 177.934 177.300 0.062 0.000 1.150 17 P CA 1.674 64.824 63.100 0.083 0.000 0.843 17 P CB -0.338 31.404 31.700 0.069 0.000 0.787 18 N N -0.555 118.180 118.700 0.057 0.000 2.313 18 N HA 0.004 4.744 4.740 -0.000 0.000 0.207 18 N C 0.487 176.017 175.510 0.033 0.000 1.141 18 N CA -0.209 52.865 53.050 0.040 0.000 0.830 18 N CB -0.503 38.004 38.487 0.033 0.000 1.008 18 N HN 0.149 nan 8.380 nan 0.000 0.481 19 L N 1.620 122.866 121.223 0.037 0.000 2.559 19 L HA -0.008 4.332 4.340 -0.000 0.000 0.274 19 L C -0.147 176.720 176.870 -0.004 0.000 1.205 19 L CA 0.988 55.832 54.840 0.007 0.000 0.907 19 L CB 0.549 42.592 42.059 -0.026 0.000 1.153 19 L HN 0.255 nan 8.230 nan 0.000 0.490 20 Q N 5.599 125.388 119.800 -0.017 0.000 2.351 20 Q HA 0.358 4.698 4.340 -0.000 0.000 0.273 20 Q C -1.727 174.257 176.000 -0.027 0.000 1.077 20 Q CA -1.919 53.878 55.803 -0.010 0.000 0.843 20 Q CB 1.091 29.829 28.738 -0.001 0.000 1.367 20 Q HN 0.330 nan 8.270 nan 0.000 0.449 21 P HA -0.257 nan 4.420 nan 0.000 0.218 21 P C 1.254 178.544 177.300 -0.016 0.000 1.154 21 P CA 1.470 64.564 63.100 -0.009 0.000 0.872 21 P CB 0.441 32.147 31.700 0.009 0.000 0.790 22 Q N -0.233 119.559 119.800 -0.012 0.000 2.112 22 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 22 Q C 1.700 177.686 176.000 -0.023 0.000 0.987 22 Q CA 1.718 57.513 55.803 -0.013 0.000 0.858 22 Q CB -0.895 27.838 28.738 -0.008 0.000 0.905 22 Q HN 0.365 nan 8.270 nan 0.000 0.420 23 D N -0.070 120.312 120.400 -0.030 0.000 2.144 23 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 23 D C 2.130 178.399 176.300 -0.053 0.000 0.984 23 D CA 0.584 54.560 54.000 -0.039 0.000 0.834 23 D CB -0.093 40.686 40.800 -0.035 0.000 0.955 23 D HN 0.234 nan 8.370 nan 0.000 0.465 24 L N 0.918 122.106 121.223 -0.059 0.000 2.042 24 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 24 L C 2.528 179.374 176.870 -0.039 0.000 1.076 24 L CA 1.307 56.115 54.840 -0.054 0.000 0.749 24 L CB -0.182 41.841 42.059 -0.059 0.000 0.893 24 L HN -0.045 nan 8.230 nan 0.000 0.432 25 K N -0.351 120.031 120.400 -0.030 0.000 2.057 25 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 25 K C 1.661 178.244 176.600 -0.029 0.000 1.050 25 K CA 1.744 58.018 56.287 -0.022 0.000 0.935 25 K CB -0.022 32.470 32.500 -0.012 0.000 0.715 25 K HN 0.230 nan 8.250 nan 0.000 0.439 26 D N 0.903 121.283 120.400 -0.035 0.000 2.117 26 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 26 D C 1.971 178.238 176.300 -0.055 0.000 0.987 26 D CA 1.181 55.158 54.000 -0.039 0.000 0.829 26 D CB -0.160 40.617 40.800 -0.039 0.000 0.961 26 D HN 0.292 nan 8.370 nan 0.000 0.460 27 I N 0.796 121.319 120.570 -0.078 0.000 2.163 27 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 27 I C 2.487 178.553 176.117 -0.085 0.000 1.085 27 I CA 0.648 61.880 61.300 -0.113 0.000 1.347 27 I CB -0.071 37.825 38.000 -0.174 0.000 1.044 27 I HN 0.066 nan 8.210 nan 0.000 0.408 28 L N 0.685 121.871 121.223 -0.062 0.000 2.056 28 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 28 L C 2.403 179.258 176.870 -0.026 0.000 1.078 28 L CA 2.001 56.815 54.840 -0.042 0.000 0.749 28 L CB -0.559 41.482 42.059 -0.030 0.000 0.901 28 L HN 0.350 nan 8.230 nan 0.000 0.433 29 E N -0.731 119.455 120.200 -0.024 0.000 2.106 29 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 29 E C 2.184 178.775 176.600 -0.016 0.000 0.984 29 E CA 1.382 57.774 56.400 -0.014 0.000 0.806 29 E CB 0.084 29.777 29.700 -0.012 0.000 0.750 29 E HN 0.421 nan 8.360 nan 0.000 0.458 30 S N 0.508 116.191 115.700 -0.029 0.000 2.355 30 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 30 S C 2.177 176.762 174.600 -0.024 0.000 1.031 30 S CA 0.997 59.178 58.200 -0.030 0.000 0.993 30 S CB -0.104 63.069 63.200 -0.046 0.000 0.859 30 S HN 0.149 nan 8.310 nan 0.000 0.453 31 S N 1.756 117.437 115.700 -0.031 0.000 2.359 31 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 31 S C 1.974 176.576 174.600 0.003 0.000 1.035 31 S CA 1.163 59.352 58.200 -0.019 0.000 1.018 31 S CB -0.391 62.791 63.200 -0.029 0.000 0.876 31 S HN 0.545 nan 8.310 nan 0.000 0.448 32 Q N 0.185 119.990 119.800 0.007 0.000 2.224 32 Q HA -0.017 4.323 4.340 -0.000 0.000 0.203 32 Q C 2.322 178.334 176.000 0.019 0.000 0.970 32 Q CA 0.829 56.646 55.803 0.024 0.000 0.865 32 Q CB -0.094 28.660 28.738 0.028 0.000 0.922 32 Q HN 0.374 nan 8.270 nan 0.000 0.445 33 R N 0.511 121.017 120.500 0.009 0.000 2.062 33 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 33 R C 1.549 177.854 176.300 0.008 0.000 1.128 33 R CA 1.421 57.526 56.100 0.007 0.000 0.960 33 R CB 0.226 30.526 30.300 -0.000 0.000 0.855 33 R HN 0.196 nan 8.270 nan 0.000 0.432 34 N N 0.001 118.705 118.700 0.006 0.000 2.387 34 N HA -0.038 4.702 4.740 -0.000 0.000 0.176 34 N C 1.142 176.661 175.510 0.016 0.000 1.022 34 N CA 0.699 53.753 53.050 0.007 0.000 0.883 34 N CB -0.301 38.186 38.487 0.000 0.000 1.019 34 N HN 0.164 nan 8.380 nan 0.000 0.435 35 N N 1.400 120.113 118.700 0.021 0.000 2.069 35 N HA -0.057 4.683 4.740 -0.000 0.000 0.191 35 N C -1.043 174.488 175.510 0.036 0.000 1.031 35 N CA 1.122 54.192 53.050 0.033 0.000 0.852 35 N CB -1.424 37.089 38.487 0.042 0.000 1.018 35 N HN 0.245 nan 8.380 nan 0.000 0.423 36 P HA -0.062 nan 4.420 nan 0.000 0.215 36 P C 0.979 178.293 177.300 0.024 0.000 1.153 36 P CA 1.597 64.715 63.100 0.030 0.000 0.853 36 P CB -0.081 31.635 31.700 0.027 0.000 0.788 37 A N -0.611 122.222 122.820 0.020 0.000 2.015 37 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 37 A C 1.854 179.449 177.584 0.018 0.000 1.163 37 A CA 1.558 53.605 52.037 0.016 0.000 0.646 37 A CB -1.048 17.960 19.000 0.012 0.000 0.806 37 A HN 0.147 nan 8.150 nan 0.000 0.448 38 N N -0.925 117.789 118.700 0.023 0.000 2.280 38 N HA 0.168 4.908 4.740 -0.000 0.000 0.192 38 N C 0.996 176.526 175.510 0.033 0.000 1.109 38 N CA 0.866 53.931 53.050 0.026 0.000 0.855 38 N CB 0.426 38.929 38.487 0.028 0.000 0.974 38 N HN 0.558 nan 8.380 nan 0.000 0.482 39 G N 1.075 109.895 108.800 0.035 0.000 2.221 39 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 39 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 39 G C -0.141 174.792 174.900 0.055 0.000 1.041 39 G CA -0.154 44.970 45.100 0.041 0.000 0.807 39 G HN 0.196 nan 8.290 nan 0.000 0.502 40 I N 1.536 122.141 120.570 0.058 0.000 2.353 40 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 40 I C 1.015 177.183 176.117 0.085 0.000 0.992 40 I CA 0.152 61.495 61.300 0.072 0.000 1.268 40 I CB 0.952 38.991 38.000 0.065 0.000 1.387 40 I HN 0.348 nan 8.210 nan 0.000 0.478 41 T N 1.677 116.297 114.554 0.109 0.000 2.916 41 T HA 0.955 5.305 4.350 -0.000 0.000 0.292 41 T C -0.072 174.712 174.700 0.141 0.000 1.064 41 T CA -0.491 61.700 62.100 0.152 0.000 1.011 41 T CB 2.716 71.694 68.868 0.183 0.000 1.152 41 T HN 0.984 nan 8.240 nan 0.000 0.510 42 G N -0.093 108.801 108.800 0.157 0.000 2.398 42 G HA2 0.459 4.419 3.960 -0.000 0.000 0.251 42 G HA3 0.459 4.419 3.960 -0.000 0.000 0.251 42 G C -2.412 172.378 174.900 -0.184 0.000 1.277 42 G CA -0.199 44.843 45.100 -0.095 0.000 0.927 42 G HN 1.332 nan 8.290 nan 0.000 0.477 43 L N -0.841 120.143 121.223 -0.398 0.000 2.545 43 L HA 0.910 5.250 4.340 -0.000 0.000 0.258 43 L C -1.992 174.711 176.870 -0.279 0.000 0.942 43 L CA -0.751 53.870 54.840 -0.365 0.000 0.855 43 L CB 2.018 43.779 42.059 -0.496 0.000 1.374 43 L HN 1.103 nan 8.230 nan 0.000 0.411 44 L N 4.390 125.495 121.223 -0.197 0.000 2.381 44 L HA 0.784 5.124 4.340 -0.000 0.000 0.274 44 L C -1.281 175.559 176.870 -0.051 0.000 0.988 44 L CA 0.029 54.805 54.840 -0.108 0.000 0.824 44 L CB 1.504 43.518 42.059 -0.074 0.000 1.263 44 L HN 0.789 nan 8.230 nan 0.000 0.410 45 C N 3.953 123.267 119.300 0.022 0.000 2.435 45 C HA 0.570 5.030 4.460 -0.000 0.000 0.333 45 C C -0.961 174.147 174.990 0.198 0.000 1.202 45 C CA -0.655 58.407 59.018 0.075 0.000 1.830 45 C CB 1.095 28.892 27.740 0.094 0.000 2.326 45 C HN 0.722 nan 8.230 nan 0.000 0.507 46 Y N 1.757 122.049 120.300 -0.013 0.000 2.326 46 Y HA 0.545 5.095 4.550 -0.000 0.000 0.329 46 Y C -0.089 175.726 175.900 -0.141 0.000 0.973 46 Y CA -0.319 57.698 58.100 -0.138 0.000 1.162 46 Y CB 1.364 39.721 38.460 -0.173 0.000 1.147 46 Y HN 0.599 nan 8.280 nan 0.000 0.456 47 S N 7.324 122.648 115.700 -0.628 0.000 2.532 47 S HA 0.372 4.842 4.470 -0.000 0.000 0.256 47 S C -1.256 172.893 174.600 -0.751 0.000 1.298 47 S CA -0.983 56.878 58.200 -0.565 0.000 1.166 47 S CB -0.275 62.752 63.200 -0.290 0.000 1.022 47 S HN 0.508 nan 8.310 nan 0.000 0.480 48 K N 4.373 124.168 120.400 -1.007 0.000 2.476 48 K HA 0.033 4.352 4.320 -0.000 0.000 0.273 48 K C -1.975 174.404 176.600 -0.368 0.000 1.056 48 K CA -1.042 54.795 56.287 -0.751 0.000 1.150 48 K CB -0.514 31.738 32.500 -0.414 0.000 0.838 48 K HN 0.404 nan 8.250 nan 0.000 0.486 49 P HA 0.156 nan 4.420 nan 0.000 0.266 49 P C -0.617 176.580 177.300 -0.172 0.000 1.381 49 P CA -0.160 62.838 63.100 -0.170 0.000 0.940 49 P CB 0.645 32.312 31.700 -0.055 0.000 1.435 50 A N 0.155 122.801 122.820 -0.289 0.000 2.306 50 A HA 0.652 4.972 4.320 -0.000 0.000 0.314 50 A C -0.759 176.719 177.584 -0.176 0.000 1.164 50 A CA -0.467 51.471 52.037 -0.165 0.000 0.822 50 A CB 0.458 19.383 19.000 -0.124 0.000 1.130 50 A HN 0.035 nan 8.150 nan 0.000 0.496 51 F N 0.721 120.752 119.950 0.135 0.000 2.450 51 F HA 0.583 5.110 4.527 -0.000 0.000 0.332 51 F C -0.075 175.698 175.800 -0.046 0.000 1.093 51 F CA -0.623 57.446 58.000 0.115 0.000 1.003 51 F CB 2.023 41.112 39.000 0.148 0.000 1.151 51 F HN 0.441 nan 8.300 nan 0.000 0.474 52 L N 3.673 124.953 121.223 0.096 0.000 2.406 52 L HA 0.478 4.818 4.340 -0.000 0.000 0.272 52 L C -1.200 175.542 176.870 -0.213 0.000 0.980 52 L CA -0.229 54.541 54.840 -0.116 0.000 0.831 52 L CB 1.690 43.711 42.059 -0.063 0.000 1.253 52 L HN 0.694 nan 8.230 nan 0.000 0.406 53 Q N 3.098 122.600 119.800 -0.497 0.000 2.372 53 Q HA 0.697 5.037 4.340 -0.000 0.000 0.273 53 Q C -2.042 173.760 176.000 -0.330 0.000 1.078 53 Q CA -0.728 54.825 55.803 -0.416 0.000 0.806 53 Q CB 2.878 31.348 28.738 -0.447 0.000 1.332 53 Q HN 0.626 nan 8.270 nan 0.000 0.435 54 V N 5.478 125.230 119.914 -0.270 0.000 2.459 54 V HA 0.615 4.735 4.120 -0.000 0.000 0.295 54 V C -1.362 174.643 176.094 -0.148 0.000 1.029 54 V CA -0.495 61.673 62.300 -0.219 0.000 0.874 54 V CB 1.367 32.969 31.823 -0.369 0.000 0.985 54 V HN 0.782 nan 8.190 nan 0.000 0.438 55 L N 6.253 127.470 121.223 -0.010 0.000 2.365 55 L HA 0.711 5.051 4.340 -0.000 0.000 0.273 55 L C -0.512 176.410 176.870 0.087 0.000 1.000 55 L CA -0.516 54.356 54.840 0.053 0.000 0.819 55 L CB 2.178 44.308 42.059 0.119 0.000 1.284 55 L HN 0.638 nan 8.230 nan 0.000 0.418 56 E N 1.389 121.655 120.200 0.110 0.000 2.317 56 E HA 0.836 5.186 4.350 -0.000 0.000 0.270 56 E C -0.421 176.254 176.600 0.125 0.000 0.885 56 E CA -0.823 55.661 56.400 0.140 0.000 0.760 56 E CB 2.956 32.763 29.700 0.178 0.000 1.227 56 E HN 0.752 nan 8.360 nan 0.000 0.434 57 G N 1.068 109.947 108.800 0.130 0.000 2.333 57 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.288 57 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.288 57 G C -1.372 173.599 174.900 0.118 0.000 1.286 57 G CA -0.968 44.196 45.100 0.106 0.000 0.865 57 G HN 0.530 nan 8.290 nan 0.000 0.506 58 E N -0.523 119.727 120.200 0.085 0.000 2.413 58 E HA 0.129 4.479 4.350 -0.000 0.000 0.263 58 E C 1.560 178.180 176.600 0.034 0.000 1.015 58 E CA 0.118 56.561 56.400 0.072 0.000 0.916 58 E CB 1.043 30.768 29.700 0.042 0.000 0.947 58 E HN 0.652 nan 8.360 nan 0.000 0.440 59 C N 4.386 123.666 119.300 -0.034 0.000 2.385 59 C HA -0.182 4.278 4.460 -0.000 0.000 0.275 59 C C 2.319 177.205 174.990 -0.174 0.000 1.207 59 C CA 1.722 60.557 59.018 -0.304 0.000 1.760 59 C CB -0.965 26.390 27.740 -0.642 0.000 2.051 59 C HN 1.003 nan 8.230 nan 0.000 0.467 60 E N -0.864 119.279 120.200 -0.096 0.000 2.077 60 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 60 E C 2.358 178.953 176.600 -0.007 0.000 0.989 60 E CA 1.263 57.633 56.400 -0.050 0.000 0.800 60 E CB -0.074 29.606 29.700 -0.033 0.000 0.746 60 E HN 0.656 nan 8.360 nan 0.000 0.452 61 Q N -0.021 119.783 119.800 0.007 0.000 2.079 61 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 61 Q C 2.414 178.446 176.000 0.053 0.000 0.974 61 Q CA 0.873 56.695 55.803 0.031 0.000 0.840 61 Q CB -0.519 28.240 28.738 0.035 0.000 0.898 61 Q HN 0.236 nan 8.270 nan 0.000 0.430 62 V N 1.897 121.844 119.914 0.055 0.000 2.332 62 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 62 V C 1.791 177.952 176.094 0.113 0.000 1.055 62 V CA 2.089 64.439 62.300 0.084 0.000 1.038 62 V CB -0.729 31.149 31.823 0.092 0.000 0.651 62 V HN 0.386 nan 8.190 nan 0.000 0.450 63 N N -0.460 118.298 118.700 0.097 0.000 2.142 63 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 63 N C 2.021 177.712 175.510 0.302 0.000 1.023 63 N CA 1.109 54.294 53.050 0.225 0.000 0.852 63 N CB -0.173 38.406 38.487 0.153 0.000 0.998 63 N HN 0.426 nan 8.380 nan 0.000 0.424 64 E N 0.571 120.859 120.200 0.145 0.000 2.058 64 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 64 E C 1.482 178.139 176.600 0.095 0.000 0.997 64 E CA 1.440 57.902 56.400 0.103 0.000 0.801 64 E CB -0.190 29.538 29.700 0.046 0.000 0.746 64 E HN 0.314 nan 8.360 nan 0.000 0.450 65 T N 0.271 114.876 114.554 0.085 0.000 2.674 65 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 65 T C 1.670 176.387 174.700 0.029 0.000 1.039 65 T CA 1.530 63.663 62.100 0.054 0.000 1.150 65 T CB -0.730 68.176 68.868 0.065 0.000 0.864 65 T HN 0.352 nan 8.240 nan 0.000 0.427 66 Y N 1.611 121.873 120.300 -0.062 0.000 2.114 66 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 66 Y C 2.624 178.363 175.900 -0.269 0.000 1.165 66 Y CA 1.810 59.785 58.100 -0.209 0.000 1.148 66 Y CB -0.313 37.972 38.460 -0.291 0.000 0.972 66 Y HN 0.394 nan 8.280 nan 0.000 0.504 67 H N -0.530 118.411 119.070 -0.216 0.000 2.462 67 H HA -0.070 4.486 4.556 -0.000 0.000 0.292 67 H C 2.326 177.512 175.328 -0.237 0.000 1.049 67 H CA 1.390 57.270 56.048 -0.279 0.000 1.334 67 H CB -0.145 29.563 29.762 -0.090 0.000 1.404 67 H HN 0.387 nan 8.280 nan 0.000 0.544 68 R N 0.978 121.437 120.500 -0.068 0.000 2.075 68 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 68 R C 2.290 178.516 176.300 -0.124 0.000 1.126 68 R CA 0.820 56.877 56.100 -0.072 0.000 0.963 68 R CB -0.126 30.151 30.300 -0.039 0.000 0.858 68 R HN 0.163 nan 8.270 nan 0.000 0.435 69 I N 0.891 121.347 120.570 -0.189 0.000 2.179 69 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 69 I C 2.333 178.372 176.117 -0.130 0.000 1.088 69 I CA 1.420 62.612 61.300 -0.179 0.000 1.357 69 I CB -0.297 37.581 38.000 -0.203 0.000 1.051 69 I HN 0.186 nan 8.210 nan 0.000 0.409 70 V N -1.277 118.389 119.914 -0.414 0.000 2.594 70 V HA -0.269 3.851 4.120 -0.000 0.000 0.253 70 V C 1.931 177.924 176.094 -0.168 0.000 1.069 70 V CA 1.550 63.614 62.300 -0.393 0.000 1.082 70 V CB -0.985 30.502 31.823 -0.560 0.000 0.680 70 V HN 0.504 nan 8.190 nan 0.000 0.469 71 Q N 0.405 120.138 119.800 -0.111 0.000 2.472 71 Q HA 0.037 4.377 4.340 -0.000 0.000 0.208 71 Q C 0.753 176.750 176.000 -0.004 0.000 0.958 71 Q CA 0.335 56.109 55.803 -0.050 0.000 0.932 71 Q CB -0.120 28.591 28.738 -0.046 0.000 1.007 71 Q HN 0.694 nan 8.270 nan 0.000 0.508 72 D N 1.004 121.421 120.400 0.029 0.000 2.450 72 D HA -0.038 4.602 4.640 -0.000 0.000 0.247 72 D C 0.816 177.183 176.300 0.112 0.000 1.162 72 D CA 0.522 54.546 54.000 0.039 0.000 0.879 72 D CB 0.985 41.757 40.800 -0.046 0.000 1.163 72 D HN 0.343 nan 8.370 nan 0.000 0.472 73 E N 3.841 124.077 120.200 0.060 0.000 2.516 73 E HA -0.116 4.234 4.350 -0.000 0.000 0.199 73 E C 1.721 178.389 176.600 0.113 0.000 1.069 73 E CA 0.654 57.100 56.400 0.077 0.000 0.876 73 E CB -0.306 29.418 29.700 0.039 0.000 0.843 73 E HN 0.519 nan 8.360 nan 0.000 0.530 74 R N -0.654 119.909 120.500 0.105 0.000 2.317 74 R HA 0.179 4.519 4.340 -0.000 0.000 0.208 74 R C 0.458 176.912 176.300 0.256 0.000 0.914 74 R CA 0.665 56.829 56.100 0.108 0.000 1.060 74 R CB -0.063 30.233 30.300 -0.006 0.000 1.015 74 R HN 0.861 nan 8.270 nan 0.000 0.498 75 H N -1.996 117.142 119.070 0.113 0.000 3.017 75 H HA 0.361 4.917 4.556 -0.000 0.000 0.346 75 H C -1.034 174.374 175.328 0.135 0.000 1.286 75 H CA -1.300 54.835 56.048 0.144 0.000 1.120 75 H CB 1.300 31.177 29.762 0.193 0.000 1.860 75 H HN 0.002 nan 8.280 nan 0.000 0.542 76 H N -0.750 118.346 119.070 0.044 0.000 2.960 76 H HA 0.395 4.951 4.556 -0.000 0.000 0.338 76 H C -0.736 174.552 175.328 -0.068 0.000 1.261 76 H CA -0.711 55.296 56.048 -0.068 0.000 1.136 76 H CB 1.533 31.297 29.762 0.004 0.000 1.875 76 H HN 0.784 nan 8.280 nan 0.000 0.550 77 S N 0.959 116.722 115.700 0.105 0.000 3.711 77 S HA -0.120 4.350 4.470 -0.000 0.000 0.374 77 S C -2.474 172.132 174.600 0.009 0.000 0.969 77 S CA 0.402 58.651 58.200 0.082 0.000 1.198 77 S CB -1.742 61.565 63.200 0.178 0.000 0.903 77 S HN 0.673 nan 8.310 nan 0.000 0.493 78 P HA 0.221 nan 4.420 nan 0.000 0.271 78 P C -0.558 176.800 177.300 0.097 0.000 1.216 78 P CA 0.108 63.214 63.100 0.010 0.000 0.776 78 P CB 0.529 32.150 31.700 -0.132 0.000 0.881 79 Q N 2.837 122.740 119.800 0.171 0.000 2.401 79 Q HA 0.400 4.740 4.340 -0.000 0.000 0.260 79 Q C 0.055 176.149 176.000 0.157 0.000 1.034 79 Q CA -0.644 55.237 55.803 0.131 0.000 0.737 79 Q CB 1.315 30.112 28.738 0.098 0.000 1.227 79 Q HN 0.512 nan 8.270 nan 0.000 0.488 80 I N 3.079 123.705 120.570 0.093 0.000 2.598 80 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 80 I C 1.448 177.585 176.117 0.035 0.000 1.140 80 I CA 0.369 61.684 61.300 0.024 0.000 1.420 80 I CB 0.471 38.415 38.000 -0.094 0.000 1.387 80 I HN 0.581 nan 8.210 nan 0.000 0.553 81 I N 4.170 124.763 120.570 0.039 0.000 2.628 81 I HA 0.116 4.286 4.170 -0.000 0.000 0.255 81 I C 0.885 177.009 176.117 0.011 0.000 1.119 81 I CA 0.637 61.952 61.300 0.025 0.000 1.448 81 I CB 0.257 38.270 38.000 0.020 0.000 1.133 81 I HN 0.634 nan 8.210 nan 0.000 0.438 82 E N -0.344 119.858 120.200 0.003 0.000 2.352 82 E HA 0.330 4.680 4.350 -0.000 0.000 0.280 82 E C -1.956 174.641 176.600 -0.005 0.000 0.930 82 E CA -0.625 55.776 56.400 0.001 0.000 0.765 82 E CB 2.797 32.499 29.700 0.005 0.000 1.219 82 E HN 0.085 nan 8.360 nan 0.000 0.434 83 C N 6.136 125.440 119.300 0.007 0.000 2.516 83 C HA 0.854 5.314 4.460 -0.000 0.000 0.338 83 C C -1.233 173.784 174.990 0.044 0.000 1.132 83 C CA -0.308 58.739 59.018 0.049 0.000 1.310 83 C CB 0.056 27.831 27.740 0.059 0.000 1.898 83 C HN 0.786 nan 8.230 nan 0.000 0.452 84 M N 5.420 124.975 119.600 -0.074 0.000 2.643 84 M HA 0.632 5.112 4.480 -0.000 0.000 0.276 84 M C -3.141 172.615 176.300 -0.906 0.000 1.200 84 M CA -1.417 53.670 55.300 -0.355 0.000 0.863 84 M CB 1.541 34.033 32.600 -0.181 0.000 1.711 84 M HN 0.214 nan 8.290 nan 0.000 0.492 85 P HA 0.348 nan 4.420 nan 0.000 0.269 85 P C -1.106 175.978 177.300 -0.359 0.000 1.209 85 P CA -0.101 62.484 63.100 -0.859 0.000 0.776 85 P CB 0.290 31.727 31.700 -0.438 0.000 0.876 86 I N -1.425 119.026 120.570 -0.197 0.000 2.934 86 I HA 0.522 4.692 4.170 -0.000 0.000 0.306 86 I C 0.911 177.004 176.117 -0.041 0.000 1.110 86 I CA -1.196 60.053 61.300 -0.086 0.000 1.019 86 I CB 2.608 40.586 38.000 -0.036 0.000 1.227 86 I HN 0.048 nan 8.210 nan 0.000 0.434 87 R N 2.027 122.511 120.500 -0.028 0.000 2.093 87 R HA 0.121 4.461 4.340 -0.000 0.000 0.224 87 R C 0.279 176.576 176.300 -0.005 0.000 1.101 87 R CA 0.897 56.988 56.100 -0.015 0.000 0.979 87 R CB -0.191 30.100 30.300 -0.016 0.000 0.877 87 R HN 0.779 nan 8.270 nan 0.000 0.441 88 R N -0.263 120.235 120.500 -0.004 0.000 2.692 88 R HA 0.399 4.739 4.340 -0.000 0.000 0.269 88 R C -1.093 175.211 176.300 0.006 0.000 1.030 88 R CA -0.844 55.256 56.100 -0.001 0.000 0.882 88 R CB 1.494 31.785 30.300 -0.014 0.000 1.250 88 R HN -0.202 nan 8.270 nan 0.000 0.465 89 R N 0.671 121.179 120.500 0.013 0.000 2.615 89 R HA 0.208 4.548 4.340 -0.000 0.000 0.270 89 R C 0.127 176.412 176.300 -0.025 0.000 1.081 89 R CA -0.013 56.108 56.100 0.036 0.000 1.154 89 R CB 0.555 30.889 30.300 0.056 0.000 1.063 89 R HN 0.746 nan 8.270 nan 0.000 0.519 90 N N -0.277 118.393 118.700 -0.050 0.000 2.257 90 N HA 0.102 4.842 4.740 -0.000 0.000 0.200 90 N C -0.254 174.975 175.510 -0.468 0.000 1.163 90 N CA 0.121 52.989 53.050 -0.304 0.000 0.891 90 N CB 0.584 38.791 38.487 -0.466 0.000 1.067 90 N HN 0.375 nan 8.380 nan 0.000 0.497 91 F N 1.294 121.302 119.950 0.097 0.000 2.764 91 F HA 0.209 4.736 4.527 -0.000 0.000 0.310 91 F C 1.567 177.410 175.800 0.072 0.000 1.124 91 F CA -0.429 57.694 58.000 0.204 0.000 1.252 91 F CB 0.378 39.556 39.000 0.297 0.000 1.010 91 F HN -0.009 nan 8.300 nan 0.000 0.518 92 E N 0.937 121.176 120.200 0.065 0.000 2.333 92 E HA -0.181 4.169 4.350 -0.000 0.000 0.200 92 E C 1.702 178.220 176.600 -0.138 0.000 1.010 92 E CA 1.760 58.151 56.400 -0.015 0.000 0.841 92 E CB -0.765 28.908 29.700 -0.045 0.000 0.757 92 E HN 0.448 nan 8.360 nan 0.000 0.508 93 V N -3.439 116.240 119.914 -0.392 0.000 3.235 93 V HA 0.121 4.241 4.120 -0.000 0.000 0.259 93 V C 0.755 176.520 176.094 -0.548 0.000 1.133 93 V CA -0.053 61.881 62.300 -0.609 0.000 1.128 93 V CB -0.744 30.524 31.823 -0.926 0.000 0.757 93 V HN 0.163 nan 8.190 nan 0.000 0.469 94 W N 1.440 122.786 121.300 0.077 0.000 2.471 94 W HA 0.531 5.191 4.660 -0.000 0.000 0.318 94 W C 1.355 177.904 176.519 0.051 0.000 1.034 94 W CA -0.122 57.260 57.345 0.061 0.000 1.224 94 W CB 1.447 30.947 29.460 0.067 0.000 1.335 94 W HN 0.230 nan 8.180 nan 0.000 0.452 95 S N 2.296 118.126 115.700 0.218 0.000 2.356 95 S HA -0.091 4.379 4.470 -0.000 0.000 0.223 95 S C 0.630 175.308 174.600 0.129 0.000 1.032 95 S CA 1.217 59.500 58.200 0.138 0.000 1.005 95 S CB 0.090 63.345 63.200 0.092 0.000 0.867 95 S HN 0.437 nan 8.310 nan 0.000 0.449 96 M N 0.482 120.163 119.600 0.135 0.000 2.373 96 M HA 0.425 4.905 4.480 -0.000 0.000 0.290 96 M C -1.833 174.490 176.300 0.037 0.000 1.143 96 M CA -0.588 54.753 55.300 0.068 0.000 0.949 96 M CB 2.148 34.756 32.600 0.014 0.000 1.756 96 M HN 0.431 nan 8.290 nan 0.000 0.494 97 Q N 2.800 122.558 119.800 -0.071 0.000 2.375 97 Q HA 0.953 5.293 4.340 -0.000 0.000 0.271 97 Q C -1.863 174.020 176.000 -0.194 0.000 1.074 97 Q CA -0.733 54.959 55.803 -0.184 0.000 0.808 97 Q CB 2.265 30.720 28.738 -0.472 0.000 1.327 97 Q HN 0.941 nan 8.270 nan 0.000 0.441 98 A N 4.206 126.932 122.820 -0.156 0.000 2.350 98 A HA 0.786 5.106 4.320 -0.000 0.000 0.324 98 A C -1.084 176.404 177.584 -0.160 0.000 1.118 98 A CA -0.682 51.284 52.037 -0.119 0.000 0.783 98 A CB 0.884 19.856 19.000 -0.046 0.000 1.236 98 A HN 0.750 nan 8.150 nan 0.000 0.457 99 I N 1.908 122.385 120.570 -0.155 0.000 2.512 99 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 99 I C 0.180 176.264 176.117 -0.055 0.000 1.069 99 I CA -0.472 60.699 61.300 -0.214 0.000 1.056 99 I CB 2.607 40.311 38.000 -0.495 0.000 1.229 99 I HN 0.749 nan 8.210 nan 0.000 0.429 100 T N 3.441 117.999 114.554 0.007 0.000 2.817 100 T HA 0.601 4.951 4.350 -0.000 0.000 0.293 100 T C -0.386 174.335 174.700 0.035 0.000 0.964 100 T CA -0.561 61.577 62.100 0.062 0.000 1.085 100 T CB 1.187 70.120 68.868 0.108 0.000 0.921 100 T HN 0.223 nan 8.240 nan 0.000 0.502 101 V N 6.048 125.962 119.914 0.001 0.000 2.376 101 V HA 0.553 4.673 4.120 -0.000 0.000 0.287 101 V C 0.095 176.162 176.094 -0.045 0.000 1.015 101 V CA -0.819 61.496 62.300 0.026 0.000 0.834 101 V CB 0.477 32.355 31.823 0.092 0.000 1.001 101 V HN 1.158 nan 8.190 nan 0.000 0.428 102 N N 1.535 120.226 118.700 -0.016 0.000 3.522 102 N HA 0.384 5.124 4.740 -0.000 0.000 0.328 102 N C 0.514 176.016 175.510 -0.012 0.000 1.623 102 N CA -0.103 52.920 53.050 -0.045 0.000 0.812 102 N CB 1.347 39.797 38.487 -0.060 0.000 2.008 102 N HN 0.250 nan 8.380 nan 0.000 0.601 103 D N -0.069 120.319 120.400 -0.020 0.000 2.347 103 D HA 0.193 4.833 4.640 -0.000 0.000 0.215 103 D C 1.742 178.046 176.300 0.006 0.000 0.976 103 D CA 0.519 54.516 54.000 -0.006 0.000 0.884 103 D CB -0.351 40.438 40.800 -0.017 0.000 0.915 103 D HN 0.373 nan 8.370 nan 0.000 0.526 104 L N 0.366 121.594 121.223 0.009 0.000 2.558 104 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 104 L C 1.059 177.947 176.870 0.030 0.000 1.128 104 L CA -0.101 54.750 54.840 0.018 0.000 0.868 104 L CB 0.289 42.358 42.059 0.018 0.000 1.006 104 L HN 0.010 nan 8.230 nan 0.000 0.454 105 S N -0.171 115.553 115.700 0.040 0.000 2.576 105 S HA 0.045 4.515 4.470 -0.000 0.000 0.272 105 S C 0.594 175.224 174.600 0.050 0.000 1.352 105 S CA -0.348 57.889 58.200 0.062 0.000 1.021 105 S CB 0.589 63.841 63.200 0.087 0.000 0.887 105 S HN 0.181 nan 8.310 nan 0.000 0.542 106 T N 3.074 117.658 114.554 0.049 0.000 2.939 106 T HA -0.011 4.339 4.350 -0.000 0.000 0.319 106 T C 1.297 176.020 174.700 0.038 0.000 1.082 106 T CA -0.088 62.029 62.100 0.028 0.000 1.133 106 T CB 0.202 69.071 68.868 0.001 0.000 1.019 106 T HN 0.556 nan 8.240 nan 0.000 0.548 107 E N 1.108 121.324 120.200 0.026 0.000 2.118 107 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 107 E C 2.210 178.833 176.600 0.038 0.000 0.992 107 E CA 1.151 57.569 56.400 0.030 0.000 0.804 107 E CB -0.207 29.505 29.700 0.019 0.000 0.741 107 E HN 0.687 nan 8.360 nan 0.000 0.458 108 Q N 0.133 119.950 119.800 0.029 0.000 2.096 108 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 108 Q C 2.037 178.078 176.000 0.068 0.000 0.982 108 Q CA 1.568 57.391 55.803 0.034 0.000 0.850 108 Q CB 0.061 28.805 28.738 0.010 0.000 0.901 108 Q HN 0.209 nan 8.270 nan 0.000 0.422 109 V N 1.064 121.029 119.914 0.084 0.000 2.358 109 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 109 V C 2.197 178.389 176.094 0.164 0.000 1.047 109 V CA 1.845 64.232 62.300 0.144 0.000 1.035 109 V CB -0.400 31.526 31.823 0.172 0.000 0.658 109 V HN 0.333 nan 8.190 nan 0.000 0.452 110 K N -0.257 120.213 120.400 0.116 0.000 2.063 110 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 110 K C 2.160 178.822 176.600 0.104 0.000 1.048 110 K CA 1.984 58.333 56.287 0.103 0.000 0.928 110 K CB -0.505 32.037 32.500 0.069 0.000 0.713 110 K HN 0.444 nan 8.250 nan 0.000 0.442 111 T N 2.172 116.779 114.554 0.087 0.000 2.867 111 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 111 T C 1.627 176.387 174.700 0.101 0.000 1.057 111 T CA 0.634 62.776 62.100 0.070 0.000 1.136 111 T CB -0.051 68.844 68.868 0.045 0.000 0.874 111 T HN 0.136 nan 8.240 nan 0.000 0.466 112 L N 1.406 122.726 121.223 0.161 0.000 2.056 112 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 112 L C 2.451 179.572 176.870 0.417 0.000 1.078 112 L CA 1.539 56.538 54.840 0.265 0.000 0.749 112 L CB -0.763 41.451 42.059 0.258 0.000 0.901 112 L HN 0.165 nan 8.230 nan 0.000 0.433 113 V N 0.153 120.294 119.914 0.378 0.000 2.287 113 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 113 V C 2.577 178.755 176.094 0.141 0.000 1.053 113 V CA 1.637 64.086 62.300 0.249 0.000 1.027 113 V CB -0.605 31.288 31.823 0.116 0.000 0.646 113 V HN 0.374 nan 8.190 nan 0.000 0.447 114 L N 0.190 121.473 121.223 0.100 0.000 2.131 114 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 114 L C 2.419 179.280 176.870 -0.016 0.000 1.092 114 L CA 1.996 56.853 54.840 0.029 0.000 0.759 114 L CB -0.758 41.310 42.059 0.015 0.000 0.903 114 L HN 0.269 nan 8.230 nan 0.000 0.435 115 K N -1.637 118.749 120.400 -0.024 0.000 2.152 115 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 115 K C 1.201 177.579 176.600 -0.370 0.000 1.048 115 K CA 1.812 57.967 56.287 -0.219 0.000 0.933 115 K CB -0.141 32.181 32.500 -0.297 0.000 0.721 115 K HN 0.433 nan 8.250 nan 0.000 0.447 116 Y N -0.385 119.948 120.300 0.056 0.000 2.467 116 Y HA 0.153 4.703 4.550 -0.000 0.000 0.250 116 Y C 0.265 176.155 175.900 -0.018 0.000 1.155 116 Y CA -0.376 57.748 58.100 0.039 0.000 1.249 116 Y CB 0.960 39.481 38.460 0.103 0.000 1.146 116 Y HN 0.028 nan 8.280 nan 0.000 0.524 117 S N -2.552 113.181 115.700 0.055 0.000 2.672 117 S HA 0.489 4.959 4.470 -0.000 0.000 0.271 117 S C 0.877 175.436 174.600 -0.068 0.000 1.171 117 S CA -0.391 57.811 58.200 0.003 0.000 0.817 117 S CB 0.860 64.060 63.200 -0.000 0.000 1.150 117 S HN 0.064 nan 8.310 nan 0.000 0.478 118 G N -0.702 108.033 108.800 -0.108 0.000 2.534 118 G HA2 0.355 4.315 3.960 -0.000 0.000 0.217 118 G HA3 0.355 4.315 3.960 -0.000 0.000 0.217 118 G C -0.222 174.261 174.900 -0.695 0.000 1.128 118 G CA 0.574 45.450 45.100 -0.373 0.000 0.784 118 G HN 0.431 nan 8.290 nan 0.000 0.542 119 F N -2.931 117.003 119.950 -0.027 0.000 2.692 119 F HA 0.433 4.960 4.527 -0.000 0.000 0.320 119 F C 1.138 176.923 175.800 -0.026 0.000 1.123 119 F CA -0.770 57.214 58.000 -0.027 0.000 0.961 119 F CB 1.414 40.393 39.000 -0.034 0.000 1.383 119 F HN -0.241 nan 8.300 nan 0.000 0.483 120 T N -0.702 113.980 114.554 0.213 0.000 3.113 120 T HA 0.022 4.372 4.350 -0.000 0.000 0.256 120 T C 0.495 175.236 174.700 0.069 0.000 1.131 120 T CA 0.916 63.082 62.100 0.110 0.000 1.074 120 T CB -0.598 68.323 68.868 0.088 0.000 0.944 120 T HN 0.616 nan 8.240 nan 0.000 0.516 121 T N 1.249 115.841 114.554 0.062 0.000 2.806 121 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 121 T C -0.188 174.481 174.700 -0.052 0.000 0.966 121 T CA -0.927 61.162 62.100 -0.020 0.000 1.060 121 T CB 1.096 69.923 68.868 -0.068 0.000 0.927 121 T HN 0.106 nan 8.240 nan 0.000 0.485 122 L N 3.787 124.938 121.223 -0.119 0.000 2.433 122 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 122 L C 0.141 176.906 176.870 -0.175 0.000 1.128 122 L CA 0.305 55.016 54.840 -0.215 0.000 0.875 122 L CB -0.225 41.657 42.059 -0.294 0.000 1.171 122 L HN 0.698 nan 8.230 nan 0.000 0.463 123 R N 6.120 126.534 120.500 -0.144 0.000 2.407 123 R HA 0.306 4.646 4.340 -0.000 0.000 0.298 123 R C -1.889 174.354 176.300 -0.095 0.000 1.166 123 R CA -1.420 54.621 56.100 -0.098 0.000 1.006 123 R CB 1.061 31.334 30.300 -0.044 0.000 1.145 123 R HN 0.456 nan 8.270 nan 0.000 0.538 124 P HA -0.199 nan 4.420 nan 0.000 0.216 124 P C 1.194 178.471 177.300 -0.040 0.000 1.150 124 P CA 1.221 64.271 63.100 -0.082 0.000 0.837 124 P CB 0.288 31.949 31.700 -0.064 0.000 0.786 125 S N -1.253 114.433 115.700 -0.024 0.000 2.595 125 S HA 0.084 4.554 4.470 -0.000 0.000 0.235 125 S C 1.422 176.023 174.600 0.002 0.000 0.974 125 S CA 0.714 58.913 58.200 -0.003 0.000 0.942 125 S CB -0.943 62.258 63.200 0.003 0.000 0.766 125 S HN 0.116 nan 8.310 nan 0.000 0.536 126 A N 0.448 123.265 122.820 -0.004 0.000 2.589 126 A HA 0.648 4.968 4.320 -0.000 0.000 0.283 126 A C 0.197 177.785 177.584 0.006 0.000 1.187 126 A CA -0.612 51.431 52.037 0.010 0.000 0.957 126 A CB 0.090 19.106 19.000 0.027 0.000 1.175 126 A HN 0.568 nan 8.150 nan 0.000 0.532 127 M N 1.431 121.029 119.600 -0.003 0.000 2.326 127 M HA 0.358 4.838 4.480 -0.000 0.000 0.306 127 M C -1.030 175.277 176.300 0.012 0.000 1.054 127 M CA -0.961 54.342 55.300 0.005 0.000 0.922 127 M CB 1.929 34.516 32.600 -0.021 0.000 1.632 127 M HN 0.361 nan 8.290 nan 0.000 0.436 128 D N 2.553 122.968 120.400 0.026 0.000 2.398 128 D HA 0.249 4.889 4.640 -0.000 0.000 0.247 128 D C -2.134 174.181 176.300 0.024 0.000 1.227 128 D CA -1.593 52.423 54.000 0.025 0.000 0.980 128 D CB 0.122 40.940 40.800 0.030 0.000 1.106 128 D HN 0.185 nan 8.370 nan 0.000 0.493 129 P HA -0.161 nan 4.420 nan 0.000 0.216 129 P C 1.185 178.500 177.300 0.025 0.000 1.150 129 P CA 1.386 64.498 63.100 0.020 0.000 0.837 129 P CB 0.079 31.789 31.700 0.017 0.000 0.786 130 E N -0.209 120.012 120.200 0.034 0.000 2.106 130 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 130 E C 1.966 178.594 176.600 0.046 0.000 0.984 130 E CA 1.015 57.441 56.400 0.044 0.000 0.806 130 E CB -0.148 29.586 29.700 0.056 0.000 0.750 130 E HN 0.299 nan 8.360 nan 0.000 0.458 131 Q N -0.256 119.583 119.800 0.065 0.000 2.084 131 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 131 Q C 2.474 178.445 176.000 -0.050 0.000 0.978 131 Q CA 1.637 57.486 55.803 0.077 0.000 0.844 131 Q CB -0.113 28.709 28.738 0.140 0.000 0.898 131 Q HN 0.391 nan 8.270 nan 0.000 0.426 132 C N 0.262 119.556 119.300 -0.009 0.000 2.436 132 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 132 C C 2.587 177.593 174.990 0.026 0.000 1.241 132 C CA 0.517 59.538 59.018 0.004 0.000 1.721 132 C CB -0.992 26.748 27.740 -0.001 0.000 2.043 132 C HN 0.519 nan 8.230 nan 0.000 0.472 133 L N 1.910 123.146 121.223 0.021 0.000 2.046 133 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 133 L C 2.071 178.951 176.870 0.017 0.000 1.077 133 L CA 1.994 56.873 54.840 0.065 0.000 0.747 133 L CB -0.946 41.156 42.059 0.072 0.000 0.896 133 L HN 0.308 nan 8.230 nan 0.000 0.432 134 N N -0.876 117.762 118.700 -0.104 0.000 2.188 134 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 134 N C 1.836 177.070 175.510 -0.460 0.000 1.018 134 N CA 1.595 54.513 53.050 -0.220 0.000 0.858 134 N CB -0.525 37.867 38.487 -0.157 0.000 0.989 134 N HN 0.498 nan 8.380 nan 0.000 0.426 135 F N 1.758 121.230 119.950 -0.797 0.000 2.095 135 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 135 F C 2.023 177.711 175.800 -0.187 0.000 1.104 135 F CA 1.201 58.846 58.000 -0.592 0.000 1.232 135 F CB -0.254 38.513 39.000 -0.389 0.000 0.987 135 F HN -0.078 nan 8.300 nan 0.000 0.475 136 L N -0.067 121.075 121.223 -0.135 0.000 2.056 136 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 136 L C 2.476 179.370 176.870 0.041 0.000 1.078 136 L CA 1.051 55.835 54.840 -0.095 0.000 0.749 136 L CB -0.763 41.332 42.059 0.060 0.000 0.901 136 L HN 0.246 nan 8.230 nan 0.000 0.433 137 L N -0.452 120.828 121.223 0.094 0.000 2.012 137 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 137 L C 2.214 179.063 176.870 -0.036 0.000 1.073 137 L CA 1.235 56.084 54.840 0.015 0.000 0.748 137 L CB -0.603 41.420 42.059 -0.061 0.000 0.891 137 L HN 0.270 nan 8.230 nan 0.000 0.431 138 D N -0.121 120.221 120.400 -0.098 0.000 2.117 138 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 138 D C 2.116 178.353 176.300 -0.105 0.000 0.982 138 D CA 1.123 55.085 54.000 -0.063 0.000 0.828 138 D CB -0.037 40.766 40.800 0.005 0.000 0.967 138 D HN 0.273 nan 8.370 nan 0.000 0.464 139 I N 0.348 120.742 120.570 -0.294 0.000 2.353 139 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 139 I C 2.041 178.104 176.117 -0.090 0.000 1.119 139 I CA 0.777 61.922 61.300 -0.258 0.000 1.417 139 I CB 0.094 37.724 38.000 -0.617 0.000 1.078 139 I HN -0.082 nan 8.210 nan 0.000 0.421 140 A N 0.322 123.074 122.820 -0.112 0.000 1.933 140 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 140 A C 2.397 180.033 177.584 0.086 0.000 1.175 140 A CA 1.783 53.760 52.037 -0.100 0.000 0.628 140 A CB -0.533 18.461 19.000 -0.009 0.000 0.814 140 A HN 0.407 nan 8.150 nan 0.000 0.444 141 K N 0.167 120.626 120.400 0.097 0.000 2.025 141 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 141 K C 1.952 178.614 176.600 0.103 0.000 1.049 141 K CA 1.619 57.974 56.287 0.114 0.000 0.933 141 K CB -0.381 32.158 32.500 0.065 0.000 0.714 141 K HN 0.657 nan 8.250 nan 0.000 0.438 142 I N -1.357 119.268 120.570 0.091 0.000 2.493 142 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 142 I C 0.609 176.728 176.117 0.003 0.000 1.160 142 I CA 0.473 61.802 61.300 0.048 0.000 1.445 142 I CB -0.328 37.689 38.000 0.029 0.000 1.086 142 I HN -0.093 nan 8.210 nan 0.000 0.433 143 Y N 1.801 122.084 120.300 -0.028 0.000 2.314 143 Y HA 0.609 5.159 4.550 -0.000 0.000 0.359 143 Y C 1.546 177.469 175.900 0.038 0.000 1.360 143 Y CA 0.339 58.425 58.100 -0.023 0.000 1.697 143 Y CB -0.055 38.352 38.460 -0.089 0.000 1.630 143 Y HN 0.120 nan 8.280 nan 0.000 0.583 144 E N -0.476 119.867 120.200 0.238 0.000 4.286 144 E HA 0.758 5.108 4.350 -0.000 0.000 0.240 144 E C 0.308 177.131 176.600 0.371 0.000 1.038 144 E CA -0.058 56.481 56.400 0.232 0.000 1.074 144 E CB -0.792 28.993 29.700 0.142 0.000 2.386 144 E HN 1.560 nan 8.360 nan 0.000 0.487 145 L N -2.415 118.992 121.223 0.308 0.000 0.611 145 L HA 0.356 4.696 4.340 -0.000 0.000 0.356 145 L C 0.619 177.794 176.870 0.507 0.000 1.007 145 L CA 1.641 56.716 54.840 0.392 0.000 1.222 145 L CB -1.958 40.326 42.059 0.375 0.000 0.016 145 L HN 2.516 nan 8.230 nan 0.000 0.101 146 S N 0.000 115.885 115.700 0.308 0.000 2.498 146 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 146 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 146 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517