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 3jrv_1_A DATA FIRST_RESID 6 DATA SEQUENCE DYEDAVFYFV DDDKICSRDS IIDLIDEYIT WRNHVIVFNK DITSCGRLYK DATA SEQUENCE ELXKFDDVAI RYYGIDKINE IVEAXSXXDH YINFTKVHDQ ESLFATIGIC DATA SEQUENCE AKITEHWGYK KISESRFQSL GNITDLXTDD NINILILFLE KKLN 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.432 176.300 0.221 0.000 2.045 6 D CA 0.000 54.088 54.000 0.146 0.000 0.868 6 D CB 0.000 40.843 40.800 0.071 0.000 0.688 7 Y N 3.433 123.840 120.300 0.179 0.000 2.274 7 Y HA -0.019 4.535 4.550 0.006 0.000 0.290 7 Y C 1.895 177.889 175.900 0.157 0.000 1.145 7 Y CA 2.353 60.632 58.100 0.299 0.000 1.203 7 Y CB 0.180 38.944 38.460 0.507 0.000 0.984 7 Y HN 0.641 nan 8.280 nan 0.000 0.533 8 E N -0.397 119.670 120.200 -0.221 0.000 2.209 8 E HA -0.203 4.148 4.350 0.002 0.000 0.196 8 E C 0.597 176.973 176.600 -0.373 0.000 0.993 8 E CA 1.494 57.290 56.400 -1.006 0.000 0.819 8 E CB -0.073 29.172 29.700 -0.758 0.000 0.745 8 E HN 0.465 nan 8.360 nan 0.000 0.477 9 D N 0.023 120.345 120.400 -0.130 0.000 2.388 9 D HA 0.153 4.795 4.640 0.002 0.000 0.221 9 D C -0.321 175.931 176.300 -0.081 0.000 1.133 9 D CA 0.123 54.076 54.000 -0.078 0.000 0.831 9 D CB 0.433 41.201 40.800 -0.053 0.000 0.962 9 D HN 0.164 nan 8.370 nan 0.000 0.502 10 A N 0.609 123.379 122.820 -0.084 0.000 2.561 10 A HA 0.203 4.524 4.320 0.002 0.000 0.234 10 A C 0.456 177.743 177.584 -0.495 0.000 1.055 10 A CA 0.104 51.979 52.037 -0.269 0.000 0.756 10 A CB 0.472 19.276 19.000 -0.326 0.000 0.986 10 A HN 0.028 nan 8.150 nan 0.000 0.505 11 V N 2.488 122.045 119.914 -0.595 0.000 2.427 11 V HA 0.425 4.546 4.120 0.002 0.000 0.286 11 V C -0.748 174.788 176.094 -0.929 0.000 1.034 11 V CA -0.092 61.821 62.300 -0.645 0.000 0.893 11 V CB 0.917 32.348 31.823 -0.653 0.000 0.982 11 V HN 0.643 nan 8.190 nan 0.000 0.452 12 F N 4.280 124.036 119.950 -0.323 0.000 2.366 12 F HA 0.441 4.969 4.527 0.002 0.000 0.366 12 F C 0.529 176.195 175.800 -0.223 0.000 1.096 12 F CA -0.550 57.371 58.000 -0.133 0.000 1.060 12 F CB 0.849 39.858 39.000 0.015 0.000 1.282 12 F HN 0.430 nan 8.300 nan 0.000 0.450 13 Y N 0.411 120.735 120.300 0.039 0.000 2.439 13 Y HA -0.073 4.480 4.550 0.005 0.000 0.292 13 Y C 1.440 177.137 175.900 -0.337 0.000 1.130 13 Y CA 1.173 59.146 58.100 -0.211 0.000 1.254 13 Y CB -0.318 37.902 38.460 -0.401 0.000 1.000 13 Y HN 0.480 nan 8.280 nan 0.000 0.554 14 F N -3.068 116.952 119.950 0.115 0.000 2.695 14 F HA 0.121 4.648 4.527 0.001 0.000 0.303 14 F C 1.914 177.446 175.800 -0.447 0.000 1.091 14 F CA -0.128 57.854 58.000 -0.029 0.000 1.300 14 F CB -0.248 38.847 39.000 0.158 0.000 1.071 14 F HN -0.200 nan 8.300 nan 0.000 0.578 15 V N 0.430 120.042 119.914 -0.503 0.000 2.469 15 V HA -0.257 3.865 4.120 0.002 0.000 0.251 15 V C 1.355 176.995 176.094 -0.757 0.000 1.064 15 V CA 2.340 63.939 62.300 -1.168 0.000 1.066 15 V CB -0.149 31.252 31.823 -0.704 0.000 0.667 15 V HN 0.218 nan 8.190 nan 0.000 0.461 16 D N -0.605 119.570 120.400 -0.375 0.000 2.363 16 D HA 0.140 4.781 4.640 0.002 0.000 0.214 16 D C 0.013 176.216 176.300 -0.163 0.000 1.093 16 D CA -0.044 53.815 54.000 -0.235 0.000 0.837 16 D CB 0.090 40.802 40.800 -0.147 0.000 0.948 16 D HN 0.498 nan 8.370 nan 0.000 0.507 17 D N 0.659 120.968 120.400 -0.151 0.000 2.345 17 D HA 0.078 4.719 4.640 0.002 0.000 0.247 17 D C 0.751 177.019 176.300 -0.053 0.000 1.108 17 D CA 0.042 54.009 54.000 -0.055 0.000 0.894 17 D CB 1.318 42.148 40.800 0.050 0.000 1.203 17 D HN -0.171 nan 8.370 nan 0.000 0.430 18 D N 0.505 120.884 120.400 -0.036 0.000 2.398 18 D HA 0.076 4.717 4.640 0.002 0.000 0.210 18 D C -0.033 176.251 176.300 -0.026 0.000 1.094 18 D CA 0.353 54.330 54.000 -0.038 0.000 0.839 18 D CB 0.611 41.388 40.800 -0.038 0.000 0.963 18 D HN 0.097 nan 8.370 nan 0.000 0.506 19 K N 0.300 120.699 120.400 -0.003 0.000 2.512 19 K HA 0.550 4.871 4.320 0.002 0.000 0.263 19 K C -1.037 175.588 176.600 0.041 0.000 0.966 19 K CA -0.739 55.551 56.287 0.004 0.000 0.851 19 K CB 3.069 35.572 32.500 0.004 0.000 1.395 19 K HN -0.079 nan 8.250 nan 0.000 0.440 20 I N 0.665 121.254 120.570 0.032 0.000 2.607 20 I HA 0.303 4.474 4.170 0.002 0.000 0.290 20 I C -0.624 175.518 176.117 0.041 0.000 1.129 20 I CA -0.472 60.866 61.300 0.063 0.000 1.042 20 I CB 1.156 39.185 38.000 0.048 0.000 1.242 20 I HN 0.820 nan 8.210 nan 0.000 0.421 21 C N 2.414 121.744 119.300 0.051 0.000 3.214 21 C HA 0.635 5.096 4.460 0.002 0.000 0.261 21 C C -0.357 174.657 174.990 0.039 0.000 2.279 21 C CA -0.397 58.642 59.018 0.035 0.000 1.606 21 C CB -1.564 26.190 27.740 0.023 0.000 3.251 21 C HN 0.573 nan 8.230 nan 0.000 0.443 22 S N 1.064 116.796 115.700 0.053 0.000 2.733 22 S HA 0.401 4.873 4.470 0.002 0.000 0.294 22 S C 0.956 175.584 174.600 0.047 0.000 1.149 22 S CA -0.678 57.551 58.200 0.050 0.000 1.034 22 S CB 1.096 64.334 63.200 0.062 0.000 1.015 22 S HN 0.744 nan 8.310 nan 0.000 0.486 23 R N 1.429 121.951 120.500 0.036 0.000 2.189 23 R HA -0.024 4.317 4.340 0.002 0.000 0.223 23 R C -0.173 176.145 176.300 0.031 0.000 1.092 23 R CA 1.269 57.388 56.100 0.032 0.000 0.989 23 R CB -0.273 30.045 30.300 0.030 0.000 0.876 23 R HN 0.326 nan 8.270 nan 0.000 0.457 24 D N 0.595 121.017 120.400 0.037 0.000 2.363 24 D HA 0.017 4.658 4.640 0.002 0.000 0.226 24 D C 0.667 176.999 176.300 0.054 0.000 1.020 24 D CA 0.634 54.656 54.000 0.037 0.000 0.892 24 D CB 0.423 41.242 40.800 0.032 0.000 0.900 24 D HN 0.223 nan 8.370 nan 0.000 0.531 25 S N -0.196 115.546 115.700 0.070 0.000 2.540 25 S HA 0.122 4.593 4.470 0.002 0.000 0.218 25 S C 1.840 176.431 174.600 -0.014 0.000 0.977 25 S CA -0.412 57.857 58.200 0.115 0.000 0.918 25 S CB 0.757 64.111 63.200 0.257 0.000 0.806 25 S HN 0.188 nan 8.310 nan 0.000 0.496 26 I N 1.921 122.475 120.570 -0.028 0.000 2.202 26 I HA -0.114 4.057 4.170 0.002 0.000 0.242 26 I C 2.027 178.098 176.117 -0.077 0.000 1.091 26 I CA 1.418 62.673 61.300 -0.074 0.000 1.368 26 I CB -0.815 37.171 38.000 -0.023 0.000 1.058 26 I HN 0.305 nan 8.210 nan 0.000 0.410 27 I N 0.725 121.280 120.570 -0.026 0.000 2.179 27 I HA -0.314 3.857 4.170 0.002 0.000 0.242 27 I C 2.159 178.276 176.117 -0.001 0.000 1.088 27 I CA 1.382 62.677 61.300 -0.009 0.000 1.357 27 I CB -0.461 37.546 38.000 0.013 0.000 1.051 27 I HN 0.205 nan 8.210 nan 0.000 0.409 28 D N 0.737 121.148 120.400 0.019 0.000 2.123 28 D HA -0.183 4.458 4.640 0.002 0.000 0.196 28 D C 2.023 178.330 176.300 0.011 0.000 0.992 28 D CA 1.170 55.224 54.000 0.090 0.000 0.833 28 D CB -0.315 40.617 40.800 0.221 0.000 0.954 28 D HN 0.204 nan 8.370 nan 0.000 0.455 29 L N 0.769 121.798 121.223 -0.324 0.000 2.017 29 L HA -0.135 4.206 4.340 0.002 0.000 0.208 29 L C 1.993 178.770 176.870 -0.154 0.000 1.073 29 L CA 1.436 55.907 54.840 -0.615 0.000 0.745 29 L CB -0.458 41.102 42.059 -0.833 0.000 0.894 29 L HN -0.064 nan 8.230 nan 0.000 0.432 30 I N -0.086 120.433 120.570 -0.085 0.000 2.315 30 I HA -0.217 3.954 4.170 0.002 0.000 0.248 30 I C 2.292 178.474 176.117 0.108 0.000 1.117 30 I CA 1.401 62.720 61.300 0.031 0.000 1.404 30 I CB -1.440 36.565 38.000 0.008 0.000 1.071 30 I HN 0.400 nan 8.210 nan 0.000 0.419 31 D N 1.062 121.513 120.400 0.086 0.000 2.092 31 D HA -0.265 4.376 4.640 0.002 0.000 0.193 31 D C 2.151 178.563 176.300 0.186 0.000 0.994 31 D CA 1.686 55.758 54.000 0.119 0.000 0.828 31 D CB -0.013 40.848 40.800 0.101 0.000 0.963 31 D HN 0.418 nan 8.370 nan 0.000 0.450 32 E N -1.485 118.858 120.200 0.238 0.000 2.051 32 E HA -0.251 4.100 4.350 0.002 0.000 0.192 32 E C 2.247 179.114 176.600 0.444 0.000 0.991 32 E CA 0.859 57.491 56.400 0.388 0.000 0.799 32 E CB -0.437 29.569 29.700 0.510 0.000 0.748 32 E HN 0.439 nan 8.360 nan 0.000 0.449 33 Y N 1.243 121.616 120.300 0.121 0.000 2.145 33 Y HA -0.219 4.331 4.550 0.001 0.000 0.286 33 Y C 2.008 177.970 175.900 0.104 0.000 1.145 33 Y CA 1.548 59.562 58.100 -0.143 0.000 1.148 33 Y CB -0.221 37.968 38.460 -0.451 0.000 0.981 33 Y HN 0.089 nan 8.280 nan 0.000 0.507 34 I N -0.034 120.488 120.570 -0.080 0.000 2.286 34 I HA -0.275 3.896 4.170 0.002 0.000 0.248 34 I C 2.225 178.388 176.117 0.078 0.000 1.115 34 I CA 1.845 63.088 61.300 -0.095 0.000 1.392 34 I CB -1.730 36.309 38.000 0.065 0.000 1.065 34 I HN 0.279 nan 8.210 nan 0.000 0.418 35 T N -0.385 114.319 114.554 0.249 0.000 2.746 35 T HA -0.241 4.110 4.350 0.002 0.000 0.267 35 T C 1.570 176.569 174.700 0.498 0.000 1.039 35 T CA 1.444 63.807 62.100 0.440 0.000 1.142 35 T CB -0.432 68.745 68.868 0.515 0.000 0.866 35 T HN 0.513 nan 8.240 nan 0.000 0.444 36 W N 2.432 123.850 121.300 0.196 0.000 2.342 36 W HA -0.122 4.537 4.660 -0.002 0.000 0.297 36 W C 2.119 178.576 176.519 -0.104 0.000 1.213 36 W CA 0.812 58.065 57.345 -0.154 0.000 1.251 36 W CB -0.051 29.245 29.460 -0.275 0.000 1.136 36 W HN -0.060 nan 8.180 nan 0.000 0.526 37 R N 0.325 120.772 120.500 -0.089 0.000 2.193 37 R HA -0.164 4.177 4.340 0.002 0.000 0.229 37 R C 1.863 178.088 176.300 -0.126 0.000 1.110 37 R CA 1.412 57.369 56.100 -0.238 0.000 0.988 37 R CB -1.491 28.676 30.300 -0.222 0.000 0.871 37 R HN 0.493 nan 8.270 nan 0.000 0.458 38 N N 0.179 118.911 118.700 0.052 0.000 2.197 38 N HA -0.157 4.584 4.740 0.002 0.000 0.184 38 N C 1.786 177.370 175.510 0.123 0.000 1.030 38 N CA 0.724 53.876 53.050 0.169 0.000 0.851 38 N CB -0.136 38.580 38.487 0.381 0.000 1.003 38 N HN 0.285 nan 8.380 nan 0.000 0.430 39 H N 0.963 120.088 119.070 0.092 0.000 2.352 39 H HA -0.079 4.477 4.556 0.000 0.000 0.299 39 H C 2.036 177.269 175.328 -0.158 0.000 1.097 39 H CA 1.306 57.369 56.048 0.025 0.000 1.311 39 H CB -0.119 29.701 29.762 0.096 0.000 1.377 39 H HN 0.081 nan 8.280 nan 0.000 0.504 40 V N 1.100 120.822 119.914 -0.321 0.000 2.594 40 V HA -0.185 3.936 4.120 0.002 0.000 0.253 40 V C 2.264 178.167 176.094 -0.318 0.000 1.069 40 V CA 1.173 63.193 62.300 -0.466 0.000 1.082 40 V CB -0.438 30.735 31.823 -1.083 0.000 0.680 40 V HN 0.305 nan 8.190 nan 0.000 0.469 41 I N -0.845 119.552 120.570 -0.288 0.000 2.339 41 I HA -0.047 4.125 4.170 0.002 0.000 0.245 41 I C 2.511 178.437 176.117 -0.318 0.000 1.096 41 I CA 1.239 62.367 61.300 -0.286 0.000 1.408 41 I CB -1.272 36.581 38.000 -0.245 0.000 1.092 41 I HN 0.144 nan 8.210 nan 0.000 0.423 42 V N 0.819 120.518 119.914 -0.360 0.000 2.324 42 V HA -0.258 3.863 4.120 0.002 0.000 0.250 42 V C 1.849 177.438 176.094 -0.842 0.000 1.060 42 V CA 1.920 63.856 62.300 -0.607 0.000 1.042 42 V CB -0.681 30.723 31.823 -0.699 0.000 0.650 42 V HN 0.227 nan 8.190 nan 0.000 0.450 43 F N -0.667 119.095 119.950 -0.313 0.000 2.639 43 F HA 0.387 4.912 4.527 -0.003 0.000 0.302 43 F C 1.037 176.721 175.800 -0.193 0.000 1.097 43 F CA -0.490 57.342 58.000 -0.280 0.000 1.294 43 F CB -0.856 37.896 39.000 -0.414 0.000 1.027 43 F HN 0.175 nan 8.300 nan 0.000 0.550 44 N N 1.821 120.453 118.700 -0.114 0.000 2.686 44 N HA -0.227 4.514 4.740 0.002 0.000 0.261 44 N C -0.413 175.070 175.510 -0.045 0.000 1.001 44 N CA 0.322 53.313 53.050 -0.098 0.000 0.764 44 N CB -0.505 37.931 38.487 -0.086 0.000 0.898 44 N HN 0.008 nan 8.380 nan 0.000 0.544 45 K N 0.432 120.802 120.400 -0.049 0.000 2.090 45 K HA 0.187 4.508 4.320 0.002 0.000 0.249 45 K C -0.186 176.401 176.600 -0.023 0.000 0.995 45 K CA -0.553 55.732 56.287 -0.004 0.000 0.914 45 K CB 0.492 33.016 32.500 0.040 0.000 1.057 45 K HN 0.267 nan 8.250 nan 0.000 0.462 46 D N 1.818 122.239 120.400 0.035 0.000 2.339 46 D HA 0.023 4.664 4.640 0.002 0.000 0.256 46 D C 0.927 177.290 176.300 0.105 0.000 1.214 46 D CA -0.040 53.989 54.000 0.049 0.000 0.877 46 D CB 0.526 41.363 40.800 0.062 0.000 1.111 46 D HN 0.446 nan 8.370 nan 0.000 0.478 47 I N 3.214 123.820 120.570 0.059 0.000 2.756 47 I HA -0.214 3.957 4.170 0.002 0.000 0.262 47 I C 1.935 178.228 176.117 0.293 0.000 1.225 47 I CA 1.196 62.572 61.300 0.127 0.000 1.472 47 I CB 0.219 38.231 38.000 0.021 0.000 1.094 47 I HN 0.490 nan 8.210 nan 0.000 0.454 48 T N -3.288 111.377 114.554 0.184 0.000 3.081 48 T HA 0.019 4.370 4.350 0.002 0.000 0.255 48 T C 1.286 176.071 174.700 0.141 0.000 1.113 48 T CA 0.334 62.527 62.100 0.155 0.000 1.082 48 T CB -0.214 68.709 68.868 0.092 0.000 0.939 48 T HN 0.176 nan 8.240 nan 0.000 0.506 49 S N 1.838 117.637 115.700 0.166 0.000 3.919 49 S HA 0.467 4.938 4.470 0.002 0.000 0.245 49 S C 0.139 174.796 174.600 0.096 0.000 1.344 49 S CA -0.721 57.548 58.200 0.115 0.000 0.896 49 S CB -1.974 61.295 63.200 0.114 0.000 1.557 49 S HN 0.775 nan 8.310 nan 0.000 0.468 50 C N 0.969 120.279 119.300 0.016 0.000 3.312 50 C HA 0.923 5.384 4.460 0.002 0.000 0.332 50 C C 0.665 175.578 174.990 -0.129 0.000 1.340 50 C CA -0.626 58.299 59.018 -0.155 0.000 1.265 50 C CB 0.687 28.282 27.740 -0.241 0.000 1.563 50 C HN 0.601 nan 8.230 nan 0.000 0.471 51 G N 0.306 108.978 108.800 -0.214 0.000 2.532 51 G HA2 0.532 4.493 3.960 0.002 0.000 0.291 51 G HA3 0.532 4.493 3.960 0.002 0.000 0.291 51 G C 0.454 175.304 174.900 -0.083 0.000 1.349 51 G CA -0.804 44.219 45.100 -0.129 0.000 1.038 51 G HN 0.993 nan 8.290 nan 0.000 0.518 52 R N -1.138 119.323 120.500 -0.066 0.000 2.120 52 R HA -0.068 4.274 4.340 0.002 0.000 0.234 52 R C 2.401 178.657 176.300 -0.073 0.000 1.123 52 R CA 0.701 56.765 56.100 -0.059 0.000 0.975 52 R CB -0.373 29.894 30.300 -0.056 0.000 0.866 52 R HN 0.356 nan 8.270 nan 0.000 0.446 53 L N -0.244 120.941 121.223 -0.062 0.000 2.005 53 L HA -0.169 4.172 4.340 0.002 0.000 0.207 53 L C 1.822 178.647 176.870 -0.074 0.000 1.072 53 L CA 1.794 56.596 54.840 -0.063 0.000 0.744 53 L CB -0.694 41.364 42.059 -0.002 0.000 0.895 53 L HN 0.034 nan 8.230 nan 0.000 0.433 54 Y N 0.590 120.724 120.300 -0.276 0.000 2.207 54 Y HA -0.228 4.323 4.550 0.002 0.000 0.287 54 Y C 2.531 178.254 175.900 -0.294 0.000 1.156 54 Y CA 1.555 59.442 58.100 -0.355 0.000 1.182 54 Y CB -0.579 37.641 38.460 -0.401 0.000 0.979 54 Y HN 0.281 nan 8.280 nan 0.000 0.521 55 K N -0.519 119.860 120.400 -0.034 0.000 2.365 55 K HA -0.119 4.202 4.320 0.002 0.000 0.199 55 K C 1.849 178.367 176.600 -0.138 0.000 1.045 55 K CA 0.817 57.077 56.287 -0.045 0.000 0.962 55 K CB 0.088 32.583 32.500 -0.010 0.000 0.759 55 K HN 0.135 nan 8.250 nan 0.000 0.469 56 E N 0.837 120.905 120.200 -0.221 0.000 2.076 56 E HA 0.003 4.354 4.350 0.002 0.000 0.190 56 E C 1.006 177.200 176.600 -0.677 0.000 0.979 56 E CA 0.505 56.714 56.400 -0.319 0.000 0.807 56 E CB -0.060 29.479 29.700 -0.269 0.000 0.761 56 E HN 0.210 nan 8.360 nan 0.000 0.454 60 F N 2.671 122.597 119.950 -0.041 0.000 2.604 60 F HA -0.034 4.495 4.527 0.004 0.000 0.298 60 F C 1.503 177.322 175.800 0.032 0.000 1.131 60 F CA 0.803 58.780 58.000 -0.039 0.000 1.457 60 F CB -0.524 38.410 39.000 -0.109 0.000 1.095 60 F HN -0.003 nan 8.300 nan 0.000 0.574 61 D N 0.499 121.035 120.400 0.227 0.000 2.104 61 D HA -0.174 4.467 4.640 0.002 0.000 0.194 61 D C 1.817 178.203 176.300 0.143 0.000 0.994 61 D CA 1.557 55.654 54.000 0.162 0.000 0.830 61 D CB -0.333 40.542 40.800 0.125 0.000 0.959 61 D HN 0.163 nan 8.370 nan 0.000 0.452 62 D N -0.196 120.288 120.400 0.140 0.000 2.144 62 D HA -0.084 4.557 4.640 0.002 0.000 0.199 62 D C 2.248 178.623 176.300 0.125 0.000 0.984 62 D CA 0.332 54.404 54.000 0.119 0.000 0.834 62 D CB -0.248 40.620 40.800 0.113 0.000 0.955 62 D HN 0.085 nan 8.370 nan 0.000 0.465 63 V N 1.333 121.335 119.914 0.148 0.000 2.343 63 V HA -0.219 3.902 4.120 0.002 0.000 0.247 63 V C 2.514 178.662 176.094 0.090 0.000 1.051 63 V CA 1.726 64.086 62.300 0.101 0.000 1.036 63 V CB -0.780 31.078 31.823 0.057 0.000 0.654 63 V HN 0.183 nan 8.190 nan 0.000 0.451 64 A N -0.028 122.866 122.820 0.124 0.000 1.902 64 A HA -0.161 4.160 4.320 0.002 0.000 0.217 64 A C 2.184 179.908 177.584 0.233 0.000 1.181 64 A CA 1.849 54.004 52.037 0.197 0.000 0.623 64 A CB -0.523 18.609 19.000 0.221 0.000 0.818 64 A HN 0.502 nan 8.150 nan 0.000 0.443 65 I N -0.969 119.698 120.570 0.161 0.000 2.179 65 I HA -0.276 3.895 4.170 0.002 0.000 0.242 65 I C 2.772 178.954 176.117 0.108 0.000 1.088 65 I CA 1.411 62.788 61.300 0.130 0.000 1.357 65 I CB -0.340 37.714 38.000 0.089 0.000 1.051 65 I HN 0.279 nan 8.210 nan 0.000 0.409 66 R N -0.455 120.101 120.500 0.093 0.000 2.091 66 R HA -0.239 4.102 4.340 0.002 0.000 0.238 66 R C 2.361 178.687 176.300 0.044 0.000 1.136 66 R CA 1.927 58.065 56.100 0.063 0.000 0.959 66 R CB -0.447 29.891 30.300 0.063 0.000 0.856 66 R HN 0.365 nan 8.270 nan 0.000 0.437 67 Y N -0.872 119.363 120.300 -0.108 0.000 2.243 67 Y HA -0.172 4.379 4.550 0.002 0.000 0.293 67 Y C 1.332 177.048 175.900 -0.308 0.000 1.124 67 Y CA 1.370 59.305 58.100 -0.275 0.000 1.159 67 Y CB 0.128 38.316 38.460 -0.453 0.000 1.008 67 Y HN -0.022 nan 8.280 nan 0.000 0.527 68 Y N -0.441 119.912 120.300 0.088 0.000 2.522 68 Y HA 0.404 4.955 4.550 0.001 0.000 0.277 68 Y C 1.282 177.173 175.900 -0.015 0.000 1.104 68 Y CA 0.272 58.383 58.100 0.018 0.000 1.260 68 Y CB 0.029 38.543 38.460 0.090 0.000 1.151 68 Y HN 0.086 nan 8.280 nan 0.000 0.539 69 G N 0.699 109.589 108.800 0.149 0.000 2.755 69 G HA2 -0.263 3.698 3.960 0.002 0.000 0.686 69 G HA3 -0.263 3.698 3.960 0.002 0.000 0.686 69 G C 0.339 175.286 174.900 0.079 0.000 1.427 69 G CA -0.112 45.038 45.100 0.084 0.000 0.873 69 G HN 0.237 nan 8.290 nan 0.000 0.580 70 I N 0.353 120.949 120.570 0.042 0.000 2.439 70 I HA 0.040 4.211 4.170 0.002 0.000 0.251 70 I C 2.085 178.199 176.117 -0.005 0.000 1.139 70 I CA 2.103 63.414 61.300 0.019 0.000 1.438 70 I CB -0.161 37.844 38.000 0.008 0.000 1.085 70 I HN 0.570 nan 8.210 nan 0.000 0.427 71 D N 0.504 120.903 120.400 -0.002 0.000 2.117 71 D HA -0.226 4.416 4.640 0.002 0.000 0.197 71 D C 2.070 178.353 176.300 -0.029 0.000 0.987 71 D CA 1.173 55.163 54.000 -0.017 0.000 0.829 71 D CB -0.149 40.645 40.800 -0.010 0.000 0.961 71 D HN 0.224 nan 8.370 nan 0.000 0.460 72 K N 0.959 121.353 120.400 -0.010 0.000 2.097 72 K HA -0.005 4.316 4.320 0.002 0.000 0.205 72 K C 2.099 178.637 176.600 -0.104 0.000 1.050 72 K CA 0.554 56.820 56.287 -0.036 0.000 0.938 72 K CB -0.452 32.067 32.500 0.032 0.000 0.718 72 K HN 0.090 nan 8.250 nan 0.000 0.442 73 I N 1.109 121.640 120.570 -0.066 0.000 2.118 73 I HA -0.366 3.805 4.170 0.002 0.000 0.241 73 I C 1.716 177.742 176.117 -0.151 0.000 1.070 73 I CA 1.427 62.659 61.300 -0.114 0.000 1.327 73 I CB -0.456 37.522 38.000 -0.037 0.000 1.034 73 I HN 0.265 nan 8.210 nan 0.000 0.405 74 N N 0.467 119.093 118.700 -0.124 0.000 2.149 74 N HA -0.231 4.510 4.740 0.002 0.000 0.188 74 N C 1.737 177.156 175.510 -0.152 0.000 1.019 74 N CA 1.247 54.205 53.050 -0.154 0.000 0.857 74 N CB -0.346 38.075 38.487 -0.111 0.000 0.997 74 N HN 0.443 nan 8.380 nan 0.000 0.426 75 E N 0.662 120.792 120.200 -0.116 0.000 2.031 75 E HA -0.119 4.232 4.350 0.002 0.000 0.193 75 E C 1.986 178.512 176.600 -0.123 0.000 0.994 75 E CA 0.859 57.199 56.400 -0.101 0.000 0.800 75 E CB -0.089 29.564 29.700 -0.078 0.000 0.752 75 E HN 0.284 nan 8.360 nan 0.000 0.447 76 I N 0.502 120.972 120.570 -0.166 0.000 2.208 76 I HA -0.270 3.901 4.170 0.002 0.000 0.245 76 I C 2.401 178.411 176.117 -0.177 0.000 1.097 76 I CA 0.703 61.891 61.300 -0.186 0.000 1.363 76 I CB -0.134 37.696 38.000 -0.284 0.000 1.051 76 I HN 0.077 nan 8.210 nan 0.000 0.413 77 V N 0.987 120.770 119.914 -0.219 0.000 2.358 77 V HA -0.275 3.847 4.120 0.002 0.000 0.246 77 V C 3.037 179.016 176.094 -0.192 0.000 1.047 77 V CA 2.380 64.516 62.300 -0.272 0.000 1.035 77 V CB -1.213 30.362 31.823 -0.413 0.000 0.658 77 V HN 0.603 nan 8.190 nan 0.000 0.452 78 E N 0.400 120.502 120.200 -0.163 0.000 2.097 78 E HA -0.124 4.227 4.350 0.002 0.000 0.196 78 E C 1.493 178.087 176.600 -0.009 0.000 1.000 78 E CA 1.301 57.662 56.400 -0.064 0.000 0.804 78 E CB -0.734 28.929 29.700 -0.062 0.000 0.740 78 E HN 0.818 nan 8.360 nan 0.000 0.454 85 H N 1.534 120.571 119.070 -0.055 0.000 2.914 85 H HA 0.486 5.043 4.556 0.002 0.000 0.264 85 H C 1.870 177.142 175.328 -0.093 0.000 1.433 85 H CA 0.686 56.673 56.048 -0.101 0.000 1.342 85 H CB -0.906 28.759 29.762 -0.162 0.000 1.582 85 H HN 0.762 nan 8.280 nan 0.000 0.525 86 Y N 1.665 121.970 120.300 0.009 0.000 2.102 86 Y HA -0.064 4.488 4.550 0.002 0.000 0.280 86 Y C 1.720 177.617 175.900 -0.004 0.000 1.178 86 Y CA 1.322 59.410 58.100 -0.019 0.000 1.146 86 Y CB -0.886 nan 38.460 nan 0.000 0.968 86 Y HN 0.552 nan 8.280 nan 0.000 0.504 87 I N 1.509 122.067 120.570 -0.021 0.000 2.315 87 I HA 0.526 4.697 4.170 0.002 0.000 0.291 87 I C -0.201 175.904 176.117 -0.021 0.000 1.006 87 I CA -1.135 60.189 61.300 0.040 0.000 1.265 87 I CB 0.613 38.689 38.000 0.127 0.000 1.387 87 I HN 0.538 nan 8.210 nan 0.000 0.475 88 N N 5.252 123.975 118.700 0.038 0.000 2.437 88 N HA 0.268 5.010 4.740 0.002 0.000 0.243 88 N C 0.434 176.021 175.510 0.130 0.000 1.041 88 N CA -0.544 52.517 53.050 0.019 0.000 0.940 88 N CB 0.580 39.091 38.487 0.040 0.000 1.133 88 N HN 0.547 nan 8.380 nan 0.000 0.506 89 F N 1.070 121.036 119.950 0.026 0.000 2.307 89 F HA -0.128 4.400 4.527 0.002 0.000 0.301 89 F C 2.489 178.255 175.800 -0.056 0.000 1.076 89 F CA 1.128 59.120 58.000 -0.014 0.000 1.383 89 F CB -1.331 37.676 39.000 0.011 0.000 1.055 89 F HN 0.526 nan 8.300 nan 0.000 0.526 90 T N -3.084 111.566 114.554 0.160 0.000 3.118 90 T HA -0.048 4.303 4.350 0.002 0.000 0.260 90 T C 1.325 176.041 174.700 0.027 0.000 1.139 90 T CA 0.534 62.693 62.100 0.099 0.000 1.085 90 T CB -0.139 68.801 68.868 0.121 0.000 0.934 90 T HN 0.036 nan 8.240 nan 0.000 0.518 91 K N 1.161 121.538 120.400 -0.039 0.000 2.399 91 K HA 0.333 4.654 4.320 0.002 0.000 0.204 91 K C -0.251 176.165 176.600 -0.307 0.000 1.023 91 K CA -0.092 56.155 56.287 -0.067 0.000 1.127 91 K CB 0.966 33.500 32.500 0.056 0.000 0.856 91 K HN 0.299 nan 8.250 nan 0.000 0.514 92 V N 3.074 122.674 119.914 -0.522 0.000 2.318 92 V HA 0.147 4.269 4.120 0.002 0.000 0.271 92 V C 0.258 175.981 176.094 -0.618 0.000 1.030 92 V CA -0.343 61.716 62.300 -0.401 0.000 0.844 92 V CB 0.585 32.283 31.823 -0.208 0.000 1.015 92 V HN 0.311 nan 8.190 nan 0.000 0.460 93 H N 3.357 122.396 119.070 -0.051 0.000 2.865 93 H HA 0.295 4.853 4.556 0.002 0.000 0.247 93 H C -0.227 175.044 175.328 -0.095 0.000 1.181 93 H CA -0.285 55.728 56.048 -0.059 0.000 0.975 93 H CB 0.830 30.575 29.762 -0.029 0.000 1.899 93 H HN 0.832 nan 8.280 nan 0.000 0.651 94 D N -0.782 119.568 120.400 -0.084 0.000 2.583 94 D HA 0.025 4.666 4.640 0.002 0.000 0.248 94 D C 0.557 176.665 176.300 -0.321 0.000 1.209 94 D CA -0.621 53.288 54.000 -0.151 0.000 0.848 94 D CB 1.996 42.729 40.800 -0.112 0.000 1.431 94 D HN 0.009 nan 8.370 nan 0.000 0.436 95 Q N 0.257 119.809 119.800 -0.414 0.000 2.061 95 Q HA -0.231 4.110 4.340 0.002 0.000 0.204 95 Q C 1.741 177.148 176.000 -0.988 0.000 0.984 95 Q CA 1.963 57.287 55.803 -0.798 0.000 0.846 95 Q CB 0.100 28.384 28.738 -0.756 0.000 0.902 95 Q HN 0.630 nan 8.270 nan 0.000 0.421 96 E N -0.638 119.185 120.200 -0.628 0.000 2.072 96 E HA -0.152 4.199 4.350 0.002 0.000 0.191 96 E C 2.010 178.199 176.600 -0.685 0.000 0.985 96 E CA 1.304 57.372 56.400 -0.553 0.000 0.801 96 E CB 0.011 29.556 29.700 -0.258 0.000 0.750 96 E HN 0.288 nan 8.360 nan 0.000 0.452 97 S N 0.739 116.060 115.700 -0.632 0.000 2.368 97 S HA -0.172 4.300 4.470 0.002 0.000 0.225 97 S C 1.823 176.107 174.600 -0.526 0.000 1.030 97 S CA 1.042 58.805 58.200 -0.729 0.000 0.999 97 S CB -0.305 62.684 63.200 -0.353 0.000 0.844 97 S HN 0.276 nan 8.310 nan 0.000 0.459 98 L N 1.115 122.066 121.223 -0.454 0.000 1.994 98 L HA -0.017 4.324 4.340 0.002 0.000 0.208 98 L C 1.829 178.552 176.870 -0.244 0.000 1.071 98 L CA 1.904 56.553 54.840 -0.318 0.000 0.745 98 L CB -0.882 40.993 42.059 -0.306 0.000 0.892 98 L HN 0.169 nan 8.230 nan 0.000 0.431 99 F N 0.391 119.946 119.950 -0.660 0.000 2.171 99 F HA -0.041 4.488 4.527 0.003 0.000 0.300 99 F C 2.655 178.102 175.800 -0.588 0.000 1.090 99 F CA 0.664 58.059 58.000 -1.008 0.000 1.293 99 F CB -1.903 36.178 39.000 -1.532 0.000 1.013 99 F HN 0.245 nan 8.300 nan 0.000 0.486 100 A N -0.274 122.352 122.820 -0.322 0.000 1.933 100 A HA -0.177 4.145 4.320 0.002 0.000 0.218 100 A C 2.295 179.864 177.584 -0.026 0.000 1.175 100 A CA 2.287 54.195 52.037 -0.215 0.000 0.628 100 A CB -1.254 17.370 19.000 -0.626 0.000 0.814 100 A HN 0.361 nan 8.150 nan 0.000 0.444 101 T N 0.181 114.686 114.554 -0.082 0.000 2.812 101 T HA -0.030 4.321 4.350 0.002 0.000 0.264 101 T C 1.797 176.517 174.700 0.033 0.000 1.042 101 T CA 1.366 63.483 62.100 0.029 0.000 1.140 101 T CB -0.377 68.474 68.868 -0.028 0.000 0.870 101 T HN 0.428 nan 8.240 nan 0.000 0.445 102 I N 1.372 121.948 120.570 0.010 0.000 2.163 102 I HA -0.137 4.034 4.170 0.002 0.000 0.243 102 I C 2.905 179.137 176.117 0.191 0.000 1.085 102 I CA 1.345 62.711 61.300 0.109 0.000 1.347 102 I CB -0.821 37.296 38.000 0.194 0.000 1.044 102 I HN 0.310 nan 8.210 nan 0.000 0.408 103 G N 1.393 110.315 108.800 0.202 0.000 2.476 103 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 103 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 103 G C 1.628 176.606 174.900 0.131 0.000 1.164 103 G CA 0.612 45.838 45.100 0.210 0.000 0.768 103 G HN 0.225 nan 8.290 nan 0.000 0.560 104 I N 0.693 121.328 120.570 0.109 0.000 2.226 104 I HA -0.140 4.031 4.170 0.002 0.000 0.245 104 I C 2.949 179.061 176.117 -0.008 0.000 1.100 104 I CA 0.783 62.108 61.300 0.042 0.000 1.374 104 I CB -1.014 37.010 38.000 0.040 0.000 1.057 104 I HN 0.201 nan 8.210 nan 0.000 0.413 105 C N 0.876 120.199 119.300 0.037 0.000 2.413 105 C HA -0.140 4.321 4.460 0.002 0.000 0.276 105 C C 3.168 178.140 174.990 -0.030 0.000 1.248 105 C CA 0.985 60.011 59.018 0.013 0.000 1.742 105 C CB -1.228 26.556 27.740 0.072 0.000 2.017 105 C HN 0.601 nan 8.230 nan 0.000 0.481 106 A N 0.390 123.221 122.820 0.018 0.000 1.902 106 A HA -0.162 4.159 4.320 0.002 0.000 0.217 106 A C 2.187 179.741 177.584 -0.049 0.000 1.181 106 A CA 1.511 53.533 52.037 -0.026 0.000 0.623 106 A CB -0.387 18.651 19.000 0.063 0.000 0.818 106 A HN 0.554 nan 8.150 nan 0.000 0.443 107 K N -0.250 120.127 120.400 -0.039 0.000 2.097 107 K HA -0.079 4.242 4.320 0.002 0.000 0.206 107 K C 1.856 178.360 176.600 -0.159 0.000 1.049 107 K CA 1.357 57.598 56.287 -0.077 0.000 0.933 107 K CB -0.530 31.927 32.500 -0.070 0.000 0.717 107 K HN 0.615 nan 8.250 nan 0.000 0.442 108 I N 1.114 121.526 120.570 -0.262 0.000 2.163 108 I HA -0.266 3.905 4.170 0.002 0.000 0.240 108 I C 2.591 178.318 176.117 -0.650 0.000 1.081 108 I CA 1.808 62.779 61.300 -0.548 0.000 1.353 108 I CB -0.637 36.957 38.000 -0.676 0.000 1.054 108 I HN 0.264 nan 8.210 nan 0.000 0.407 109 T N -1.947 112.395 114.554 -0.354 0.000 2.867 109 T HA -0.205 4.146 4.350 0.002 0.000 0.268 109 T C 1.695 176.443 174.700 0.080 0.000 1.057 109 T CA 1.328 63.408 62.100 -0.033 0.000 1.136 109 T CB -0.367 68.586 68.868 0.142 0.000 0.874 109 T HN 0.452 nan 8.240 nan 0.000 0.466 110 E N 0.448 120.655 120.200 0.012 0.000 2.077 110 E HA -0.288 4.063 4.350 0.002 0.000 0.193 110 E C 2.194 178.886 176.600 0.154 0.000 0.989 110 E CA 1.334 57.784 56.400 0.083 0.000 0.800 110 E CB -0.315 29.410 29.700 0.043 0.000 0.746 110 E HN 0.785 nan 8.360 nan 0.000 0.452 111 H N -0.516 118.517 119.070 -0.062 0.000 2.321 111 H HA -0.166 4.392 4.556 0.003 0.000 0.300 111 H C 1.593 177.007 175.328 0.143 0.000 1.087 111 H CA 2.321 58.331 56.048 -0.063 0.000 1.319 111 H CB -0.307 29.332 29.762 -0.204 0.000 1.379 111 H HN 0.288 nan 8.280 nan 0.000 0.501 112 W N 0.723 122.031 121.300 0.014 0.000 2.318 112 W HA -0.065 4.595 4.660 0.000 0.000 0.313 112 W C 2.808 179.290 176.519 -0.062 0.000 1.221 112 W CA 1.529 58.852 57.345 -0.037 0.000 1.266 112 W CB -1.304 28.170 29.460 0.023 0.000 1.150 112 W HN 0.443 nan 8.180 nan 0.000 0.496 113 G N -1.241 107.694 108.800 0.226 0.000 2.422 113 G HA2 -0.300 3.662 3.960 0.002 0.000 0.218 113 G HA3 -0.300 3.662 3.960 0.002 0.000 0.218 113 G C 1.310 176.211 174.900 0.001 0.000 1.146 113 G CA 0.887 46.032 45.100 0.075 0.000 0.769 113 G HN 0.200 nan 8.290 nan 0.000 0.547 114 Y N 0.832 121.065 120.300 -0.112 0.000 2.274 114 Y HA 0.005 4.558 4.550 0.005 0.000 0.290 114 Y C 2.244 178.054 175.900 -0.151 0.000 1.145 114 Y CA 1.201 59.218 58.100 -0.137 0.000 1.203 114 Y CB 0.303 38.672 38.460 -0.152 0.000 0.984 114 Y HN 0.018 nan 8.280 nan 0.000 0.533 115 K N 0.444 120.827 120.400 -0.028 0.000 2.437 115 K HA 0.062 4.383 4.320 0.002 0.000 0.198 115 K C 0.081 176.650 176.600 -0.051 0.000 1.024 115 K CA 0.107 56.361 56.287 -0.055 0.000 1.148 115 K CB -0.067 32.387 32.500 -0.077 0.000 0.860 115 K HN 0.259 nan 8.250 nan 0.000 0.515 116 K N 0.582 120.940 120.400 -0.069 0.000 3.071 116 K HA -0.179 4.142 4.320 0.002 0.000 0.265 116 K C -0.437 176.100 176.600 -0.105 0.000 1.060 116 K CA 0.478 56.704 56.287 -0.101 0.000 0.767 116 K CB -1.554 30.886 32.500 -0.102 0.000 1.241 116 K HN 0.200 nan 8.250 nan 0.000 0.486 117 I N 0.108 120.630 120.570 -0.080 0.000 2.404 117 I HA 0.169 4.340 4.170 0.002 0.000 0.293 117 I C 1.082 177.118 176.117 -0.136 0.000 0.992 117 I CA -0.085 61.122 61.300 -0.155 0.000 1.149 117 I CB 1.853 39.726 38.000 -0.212 0.000 1.315 117 I HN 0.339 nan 8.210 nan 0.000 0.446 118 S N 2.873 118.413 115.700 -0.267 0.000 5.452 118 S HA 0.127 4.598 4.470 0.002 0.000 0.133 118 S C 1.035 175.183 174.600 -0.755 0.000 1.088 118 S CA -0.503 57.525 58.200 -0.286 0.000 1.304 118 S CB -0.065 63.083 63.200 -0.087 0.000 2.087 118 S HN 0.557 nan 8.310 nan 0.000 0.718 119 E N 2.427 122.034 120.200 -0.989 0.000 2.204 119 E HA -0.059 4.292 4.350 0.002 0.000 0.195 119 E C 1.976 177.993 176.600 -0.973 0.000 0.990 119 E CA 1.330 56.737 56.400 -1.655 0.000 0.821 119 E CB -0.268 28.865 29.700 -0.945 0.000 0.750 119 E HN 0.696 nan 8.360 nan 0.000 0.477 120 S N 0.534 115.878 115.700 -0.593 0.000 2.507 120 S HA -0.016 4.455 4.470 0.002 0.000 0.235 120 S C 1.593 175.953 174.600 -0.400 0.000 0.988 120 S CA 0.407 58.369 58.200 -0.397 0.000 0.944 120 S CB 0.141 63.153 63.200 -0.314 0.000 0.762 120 S HN 0.077 nan 8.310 nan 0.000 0.526 121 R N 0.100 120.280 120.500 -0.533 0.000 2.543 121 R HA 0.378 4.720 4.340 0.002 0.000 0.323 121 R C -0.816 175.411 176.300 -0.123 0.000 1.002 121 R CA -0.499 55.300 56.100 -0.502 0.000 1.106 121 R CB -0.449 29.089 30.300 -1.270 0.000 1.280 121 R HN 0.357 nan 8.270 nan 0.000 0.549 122 F N 2.101 121.958 119.950 -0.155 0.000 2.595 122 F HA -0.042 4.485 4.527 0.000 0.000 0.359 122 F C 1.487 177.285 175.800 -0.004 0.000 1.147 122 F CA 0.070 58.038 58.000 -0.053 0.000 1.341 122 F CB 0.146 39.103 39.000 -0.072 0.000 1.104 122 F HN 0.155 nan 8.300 nan 0.000 0.603 123 Q N -0.605 119.336 119.800 0.235 0.000 2.481 123 Q HA -0.228 4.113 4.340 0.002 0.000 0.272 123 Q C 0.864 176.961 176.000 0.162 0.000 1.157 123 Q CA 0.788 56.687 55.803 0.160 0.000 0.935 123 Q CB -1.694 27.117 28.738 0.122 0.000 1.338 123 Q HN 0.701 nan 8.270 nan 0.000 0.494 124 S N -2.029 113.787 115.700 0.193 0.000 2.578 124 S HA 0.237 4.708 4.470 0.002 0.000 0.228 124 S C 1.164 175.875 174.600 0.185 0.000 1.022 124 S CA -0.271 58.044 58.200 0.193 0.000 0.967 124 S CB 0.368 63.657 63.200 0.147 0.000 0.914 124 S HN 0.395 nan 8.310 nan 0.000 0.515 125 L N 1.467 122.798 121.223 0.181 0.000 2.418 125 L HA 0.379 4.720 4.340 0.002 0.000 0.218 125 L C 1.443 178.243 176.870 -0.117 0.000 1.125 125 L CA 0.694 55.564 54.840 0.051 0.000 0.835 125 L CB -0.497 41.701 42.059 0.231 0.000 0.953 125 L HN 0.692 nan 8.230 nan 0.000 0.454 126 G N -0.051 108.814 108.800 0.107 0.000 2.434 126 G HA2 -0.183 3.778 3.960 0.002 0.000 0.671 126 G HA3 -0.183 3.778 3.960 0.002 0.000 0.671 126 G C -1.017 174.083 174.900 0.333 0.000 1.280 126 G CA -0.835 44.336 45.100 0.117 0.000 0.975 126 G HN 0.235 nan 8.290 nan 0.000 0.510 127 N N 0.050 118.963 118.700 0.356 0.000 2.414 127 N HA 0.399 5.140 4.740 0.002 0.000 0.256 127 N C 1.647 177.346 175.510 0.316 0.000 1.029 127 N CA -0.468 52.754 53.050 0.287 0.000 0.948 127 N CB 1.955 40.561 38.487 0.198 0.000 1.102 127 N HN 0.525 nan 8.380 nan 0.000 0.496 128 I N 2.147 122.827 120.570 0.183 0.000 2.335 128 I HA -0.291 3.880 4.170 0.002 0.000 0.251 128 I C 2.172 178.306 176.117 0.029 0.000 1.129 128 I CA 1.320 62.647 61.300 0.046 0.000 1.402 128 I CB -0.014 38.005 38.000 0.032 0.000 1.069 128 I HN 0.669 nan 8.210 nan 0.000 0.424 129 T N -3.044 111.553 114.554 0.071 0.000 2.995 129 T HA -0.115 4.236 4.350 0.002 0.000 0.269 129 T C 1.467 176.209 174.700 0.069 0.000 1.091 129 T CA 1.042 63.176 62.100 0.057 0.000 1.128 129 T CB -0.355 68.549 68.868 0.060 0.000 0.891 129 T HN 0.278 nan 8.240 nan 0.000 0.492 130 D N 0.796 121.265 120.400 0.115 0.000 2.149 130 D HA 0.146 4.787 4.640 0.002 0.000 0.201 130 D C 0.970 177.321 176.300 0.086 0.000 0.972 130 D CA 0.235 54.318 54.000 0.138 0.000 0.835 130 D CB -0.316 40.620 40.800 0.226 0.000 0.966 130 D HN 0.334 nan 8.370 nan 0.000 0.476 134 D N 0.273 120.692 120.400 0.032 0.000 2.149 134 D HA -0.074 4.567 4.640 0.002 0.000 0.198 134 D C 1.482 177.798 176.300 0.026 0.000 0.990 134 D CA 1.757 55.773 54.000 0.026 0.000 0.839 134 D CB -0.166 40.647 40.800 0.023 0.000 0.948 134 D HN 0.742 nan 8.370 nan 0.000 0.460 135 D N -0.033 120.385 120.400 0.029 0.000 2.117 135 D HA -0.104 4.537 4.640 0.002 0.000 0.198 135 D C 1.657 177.969 176.300 0.020 0.000 0.982 135 D CA 0.808 54.822 54.000 0.024 0.000 0.828 135 D CB 0.027 40.842 40.800 0.025 0.000 0.967 135 D HN -0.048 nan 8.370 nan 0.000 0.464 136 N N -0.022 118.690 118.700 0.020 0.000 2.142 136 N HA -0.067 4.674 4.740 0.002 0.000 0.186 136 N C 1.994 177.520 175.510 0.027 0.000 1.023 136 N CA 0.498 53.549 53.050 0.002 0.000 0.852 136 N CB -0.218 38.255 38.487 -0.022 0.000 0.998 136 N HN 0.341 nan 8.380 nan 0.000 0.424 137 I N 1.351 121.938 120.570 0.027 0.000 2.151 137 I HA -0.299 3.872 4.170 0.002 0.000 0.243 137 I C 1.643 177.792 176.117 0.053 0.000 1.080 137 I CA 1.036 62.358 61.300 0.036 0.000 1.339 137 I CB -0.252 37.764 38.000 0.026 0.000 1.039 137 I HN 0.117 nan 8.210 nan 0.000 0.409 138 N N 0.942 119.669 118.700 0.046 0.000 2.142 138 N HA -0.101 4.640 4.740 0.002 0.000 0.186 138 N C 1.904 177.461 175.510 0.078 0.000 1.023 138 N CA 1.286 54.368 53.050 0.053 0.000 0.852 138 N CB -0.312 38.197 38.487 0.037 0.000 0.998 138 N HN 0.338 nan 8.380 nan 0.000 0.424 139 I N 0.489 121.099 120.570 0.067 0.000 2.127 139 I HA -0.270 3.901 4.170 0.002 0.000 0.241 139 I C 2.199 178.448 176.117 0.221 0.000 1.075 139 I CA 0.821 62.170 61.300 0.081 0.000 1.334 139 I CB -0.192 37.791 38.000 -0.028 0.000 1.040 139 I HN 0.085 nan 8.210 nan 0.000 0.405 140 L N 0.676 122.040 121.223 0.236 0.000 2.017 140 L HA -0.183 4.159 4.340 0.002 0.000 0.208 140 L C 2.260 179.289 176.870 0.265 0.000 1.073 140 L CA 1.738 56.775 54.840 0.330 0.000 0.745 140 L CB -0.500 41.690 42.059 0.219 0.000 0.894 140 L HN 0.189 nan 8.230 nan 0.000 0.432 141 I N -1.450 119.216 120.570 0.159 0.000 2.394 141 I HA -0.269 3.902 4.170 0.002 0.000 0.251 141 I C 2.170 178.360 176.117 0.122 0.000 1.136 141 I CA 1.047 62.413 61.300 0.111 0.000 1.425 141 I CB 0.074 38.113 38.000 0.065 0.000 1.079 141 I HN 0.287 nan 8.210 nan 0.000 0.425 142 L N -0.343 120.967 121.223 0.145 0.000 2.056 142 L HA -0.218 4.124 4.340 0.002 0.000 0.207 142 L C 2.455 179.424 176.870 0.164 0.000 1.078 142 L CA 1.333 56.248 54.840 0.126 0.000 0.749 142 L CB -0.731 41.397 42.059 0.116 0.000 0.901 142 L HN 0.288 nan 8.230 nan 0.000 0.433 143 F N 0.791 120.817 119.950 0.127 0.000 2.102 143 F HA -0.218 4.309 4.527 0.001 0.000 0.298 143 F C 2.201 178.053 175.800 0.086 0.000 1.105 143 F CA 1.562 59.661 58.000 0.164 0.000 1.239 143 F CB -0.141 39.081 39.000 0.371 0.000 0.991 143 F HN -0.142 nan 8.300 nan 0.000 0.474 144 L N 0.091 121.398 121.223 0.139 0.000 2.046 144 L HA -0.196 4.145 4.340 0.002 0.000 0.208 144 L C 2.383 179.188 176.870 -0.109 0.000 1.077 144 L CA 1.668 56.483 54.840 -0.042 0.000 0.747 144 L CB -0.832 41.244 42.059 0.028 0.000 0.896 144 L HN 0.189 nan 8.230 nan 0.000 0.432 145 E N 0.229 120.403 120.200 -0.044 0.000 2.077 145 E HA -0.278 4.073 4.350 0.002 0.000 0.193 145 E C 2.159 178.707 176.600 -0.086 0.000 0.989 145 E CA 1.264 57.636 56.400 -0.048 0.000 0.800 145 E CB -0.083 29.611 29.700 -0.010 0.000 0.746 145 E HN 0.351 nan 8.360 nan 0.000 0.452 146 K N 1.106 121.437 120.400 -0.115 0.000 2.097 146 K HA -0.174 4.147 4.320 0.002 0.000 0.206 146 K C 1.816 178.298 176.600 -0.196 0.000 1.049 146 K CA 1.097 57.302 56.287 -0.136 0.000 0.933 146 K CB 0.185 32.612 32.500 -0.122 0.000 0.717 146 K HN -0.111 nan 8.250 nan 0.000 0.442 147 K N 0.552 120.764 120.400 -0.315 0.000 2.155 147 K HA -0.016 4.305 4.320 0.002 0.000 0.203 147 K C 1.952 178.449 176.600 -0.172 0.000 1.052 147 K CA 0.894 57.005 56.287 -0.293 0.000 0.948 147 K CB 0.111 32.348 32.500 -0.437 0.000 0.728 147 K HN 0.287 nan 8.250 nan 0.000 0.448 148 L N 0.616 121.753 121.223 -0.143 0.000 2.664 148 L HA 0.086 4.427 4.340 0.002 0.000 0.233 148 L C 0.557 177.387 176.870 -0.066 0.000 1.113 148 L CA -0.366 54.417 54.840 -0.094 0.000 0.896 148 L CB -0.139 41.870 42.059 -0.084 0.000 1.163 148 L HN -0.013 nan 8.230 nan 0.000 0.497 149 N N 0.000 118.661 118.700 -0.066 0.000 1.763 149 N HA 0.000 4.741 4.740 0.002 0.000 0.220 149 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 149 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667