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 2fa5_1_A DATA FIRST_RESID 12 DATA SEQUENCE HPVLLNLEQF LPYRLSVLSN RISGNIAKVY GDRYGXAIPE WRVITILALY DATA SEQUENCE PGSSASEVSD RTAXDKVAVS RAVARLLERG FIRRXXXXXX XXXSXLALSP DATA SEQUENCE AGRQVYETVA PLVNEXEQRL XSVFSAEEQQ TLERLIDRLA KDGLPRXA 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.313 175.328 -0.024 0.000 0.993 12 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 12 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 13 P HA 0.276 nan 4.420 nan 0.000 0.275 13 P C -0.113 177.193 177.300 0.010 0.000 1.228 13 P CA -0.538 62.578 63.100 0.027 0.000 0.786 13 P CB 1.493 33.199 31.700 0.011 0.000 0.927 14 V N 3.631 123.538 119.914 -0.011 0.000 2.385 14 V HA 0.055 4.175 4.120 -0.001 0.000 0.269 14 V C 1.566 177.628 176.094 -0.054 0.000 1.043 14 V CA -0.186 62.090 62.300 -0.039 0.000 0.906 14 V CB 0.736 32.532 31.823 -0.045 0.000 0.995 14 V HN 0.508 nan 8.190 nan 0.000 0.467 15 L N 4.550 125.728 121.223 -0.074 0.000 2.416 15 L HA 0.270 4.610 4.340 -0.001 0.000 0.216 15 L C 0.406 177.193 176.870 -0.139 0.000 1.098 15 L CA 0.533 55.323 54.840 -0.084 0.000 0.840 15 L CB 0.223 42.239 42.059 -0.073 0.000 0.981 15 L HN 0.422 nan 8.230 nan 0.000 0.462 16 L N 0.629 121.735 121.223 -0.196 0.000 2.353 16 L HA 0.320 4.660 4.340 -0.001 0.000 0.270 16 L C -0.196 176.504 176.870 -0.283 0.000 1.003 16 L CA -0.235 54.400 54.840 -0.341 0.000 0.862 16 L CB 0.817 42.606 42.059 -0.449 0.000 1.221 16 L HN -0.110 nan 8.230 nan 0.000 0.430 17 N N 3.901 122.483 118.700 -0.196 0.000 2.895 17 N HA 0.121 4.861 4.740 -0.001 0.000 0.277 17 N C 1.167 176.638 175.510 -0.066 0.000 1.185 17 N CA 0.103 53.095 53.050 -0.097 0.000 1.106 17 N CB 0.099 38.575 38.487 -0.019 0.000 1.422 17 N HN 0.697 nan 8.380 nan 0.000 0.521 18 L N 0.565 121.680 121.223 -0.181 0.000 2.034 18 L HA -0.258 4.082 4.340 -0.001 0.000 0.217 18 L C 1.822 178.731 176.870 0.065 0.000 1.077 18 L CA 1.225 55.937 54.840 -0.214 0.000 0.769 18 L CB -0.315 41.317 42.059 -0.711 0.000 0.890 18 L HN 0.468 nan 8.230 nan 0.000 0.435 19 E N 0.070 120.305 120.200 0.058 0.000 2.273 19 E HA -0.224 4.125 4.350 -0.001 0.000 0.198 19 E C 1.647 178.355 176.600 0.180 0.000 1.002 19 E CA 1.220 57.720 56.400 0.166 0.000 0.828 19 E CB -0.174 29.584 29.700 0.097 0.000 0.747 19 E HN 0.663 nan 8.360 nan 0.000 0.491 20 Q N -0.948 118.953 119.800 0.168 0.000 2.159 20 Q HA 0.135 4.474 4.340 -0.001 0.000 0.217 20 Q C -0.478 175.657 176.000 0.224 0.000 0.818 20 Q CA -0.413 55.485 55.803 0.159 0.000 1.008 20 Q CB 0.453 29.258 28.738 0.110 0.000 1.148 20 Q HN 0.024 nan 8.270 nan 0.000 0.491 21 F N 2.191 122.193 119.950 0.086 0.000 2.375 21 F HA 0.069 4.595 4.527 -0.001 0.000 0.362 21 F C 1.094 176.966 175.800 0.119 0.000 1.129 21 F CA -0.871 57.180 58.000 0.085 0.000 1.154 21 F CB 0.552 39.591 39.000 0.065 0.000 1.205 21 F HN 0.004 nan 8.300 nan 0.000 0.513 22 L N 8.266 129.359 121.223 -0.217 0.000 2.010 22 L HA -0.166 4.173 4.340 -0.001 0.000 0.219 22 L C -0.880 175.866 176.870 -0.206 0.000 1.077 22 L CA 2.534 57.259 54.840 -0.191 0.000 0.773 22 L CB -1.716 40.221 42.059 -0.204 0.000 0.892 22 L HN 0.413 nan 8.230 nan 0.000 0.436 23 P HA -0.224 nan 4.420 nan 0.000 0.216 23 P C 1.400 178.730 177.300 0.050 0.000 1.150 23 P CA 1.488 64.475 63.100 -0.189 0.000 0.837 23 P CB -0.225 31.314 31.700 -0.269 0.000 0.786 24 Y N 0.548 120.885 120.300 0.062 0.000 2.184 24 Y HA -0.120 4.429 4.550 -0.001 0.000 0.290 24 Y C 2.339 178.282 175.900 0.072 0.000 1.129 24 Y CA 1.436 59.622 58.100 0.143 0.000 1.144 24 Y CB -0.447 38.166 38.460 0.255 0.000 0.995 24 Y HN -0.277 nan 8.280 nan 0.000 0.513 25 R N -0.092 120.451 120.500 0.071 0.000 2.091 25 R HA -0.194 4.146 4.340 -0.001 0.000 0.238 25 R C 2.205 178.458 176.300 -0.079 0.000 1.136 25 R CA 1.591 57.673 56.100 -0.030 0.000 0.959 25 R CB -1.191 29.135 30.300 0.043 0.000 0.856 25 R HN 0.401 nan 8.270 nan 0.000 0.437 26 L N 0.651 121.842 121.223 -0.053 0.000 2.056 26 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 26 L C 2.495 179.330 176.870 -0.059 0.000 1.078 26 L CA 1.798 56.611 54.840 -0.045 0.000 0.749 26 L CB -0.731 41.306 42.059 -0.036 0.000 0.901 26 L HN 0.049 nan 8.230 nan 0.000 0.433 27 S N -1.348 114.308 115.700 -0.073 0.000 2.359 27 S HA -0.169 4.301 4.470 -0.001 0.000 0.224 27 S C 1.975 176.500 174.600 -0.126 0.000 1.035 27 S CA 1.662 59.818 58.200 -0.072 0.000 1.018 27 S CB -0.418 62.759 63.200 -0.039 0.000 0.876 27 S HN 0.299 nan 8.310 nan 0.000 0.448 28 V N 2.056 121.816 119.914 -0.256 0.000 2.295 28 V HA -0.126 3.994 4.120 -0.001 0.000 0.246 28 V C 2.454 178.472 176.094 -0.128 0.000 1.049 28 V CA 1.861 64.009 62.300 -0.254 0.000 1.024 28 V CB -0.808 30.761 31.823 -0.423 0.000 0.648 28 V HN 0.527 nan 8.190 nan 0.000 0.447 29 L N 0.231 121.394 121.223 -0.101 0.000 2.046 29 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 29 L C 2.623 179.476 176.870 -0.027 0.000 1.077 29 L CA 2.478 57.288 54.840 -0.049 0.000 0.747 29 L CB -0.839 41.204 42.059 -0.026 0.000 0.896 29 L HN 0.334 nan 8.230 nan 0.000 0.432 30 S N -0.478 115.208 115.700 -0.024 0.000 2.368 30 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 30 S C 1.878 176.480 174.600 0.005 0.000 1.030 30 S CA 1.551 59.751 58.200 0.000 0.000 0.999 30 S CB -0.443 62.759 63.200 0.004 0.000 0.844 30 S HN 0.646 nan 8.310 nan 0.000 0.459 31 N N 1.257 119.949 118.700 -0.012 0.000 2.166 31 N HA 0.001 4.740 4.740 -0.001 0.000 0.186 31 N C 1.884 177.391 175.510 -0.006 0.000 1.019 31 N CA 1.031 54.079 53.050 -0.003 0.000 0.856 31 N CB -0.400 38.077 38.487 -0.017 0.000 0.993 31 N HN 0.484 nan 8.380 nan 0.000 0.426 32 R N 0.305 120.793 120.500 -0.021 0.000 2.073 32 R HA 0.113 4.452 4.340 -0.001 0.000 0.229 32 R C 2.229 178.520 176.300 -0.016 0.000 1.120 32 R CA 0.671 56.757 56.100 -0.022 0.000 0.967 32 R CB -0.258 30.023 30.300 -0.030 0.000 0.862 32 R HN 0.227 nan 8.270 nan 0.000 0.436 33 I N 0.428 120.994 120.570 -0.007 0.000 2.179 33 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 33 I C 2.123 178.248 176.117 0.014 0.000 1.088 33 I CA 1.329 62.630 61.300 0.002 0.000 1.357 33 I CB -0.218 37.792 38.000 0.017 0.000 1.051 33 I HN 0.094 nan 8.210 nan 0.000 0.409 34 S N 0.641 116.361 115.700 0.034 0.000 2.382 34 S HA -0.124 4.345 4.470 -0.001 0.000 0.228 34 S C 2.080 176.695 174.600 0.025 0.000 1.027 34 S CA 1.326 59.565 58.200 0.065 0.000 0.991 34 S CB -0.653 62.602 63.200 0.091 0.000 0.823 34 S HN 0.658 nan 8.310 nan 0.000 0.469 35 G N 1.581 110.379 108.800 -0.003 0.000 2.408 35 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.217 35 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.217 35 G C 1.237 176.088 174.900 -0.082 0.000 1.150 35 G CA 0.647 45.725 45.100 -0.037 0.000 0.776 35 G HN 0.555 nan 8.290 nan 0.000 0.542 36 N N -0.092 118.567 118.700 -0.068 0.000 2.216 36 N HA 0.035 4.774 4.740 -0.001 0.000 0.183 36 N C 2.110 177.544 175.510 -0.127 0.000 1.017 36 N CA 0.395 53.392 53.050 -0.088 0.000 0.861 36 N CB -0.063 38.387 38.487 -0.062 0.000 0.986 36 N HN 0.261 nan 8.380 nan 0.000 0.428 37 I N 1.083 121.590 120.570 -0.105 0.000 2.394 37 I HA -0.166 4.004 4.170 -0.001 0.000 0.251 37 I C 2.311 178.211 176.117 -0.362 0.000 1.136 37 I CA 0.388 61.609 61.300 -0.132 0.000 1.425 37 I CB -0.183 37.821 38.000 0.007 0.000 1.079 37 I HN 0.137 nan 8.210 nan 0.000 0.425 38 A N 0.368 122.945 122.820 -0.404 0.000 2.125 38 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 38 A C 2.321 179.401 177.584 -0.841 0.000 1.156 38 A CA 1.423 52.939 52.037 -0.867 0.000 0.671 38 A CB -0.473 18.326 19.000 -0.334 0.000 0.794 38 A HN 0.342 nan 8.150 nan 0.000 0.459 39 K N -0.213 119.908 120.400 -0.466 0.000 2.148 39 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 39 K C 1.718 178.114 176.600 -0.341 0.000 1.050 39 K CA 1.181 57.273 56.287 -0.325 0.000 0.942 39 K CB -0.187 32.192 32.500 -0.201 0.000 0.724 39 K HN 0.276 nan 8.250 nan 0.000 0.446 40 V N 1.086 120.763 119.914 -0.397 0.000 2.233 40 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 40 V C 2.145 178.105 176.094 -0.222 0.000 1.050 40 V CA 2.090 64.222 62.300 -0.281 0.000 1.010 40 V CB -0.698 30.976 31.823 -0.248 0.000 0.637 40 V HN 0.457 nan 8.190 nan 0.000 0.444 41 Y N 0.358 120.531 120.300 -0.212 0.000 2.517 41 Y HA 0.449 4.999 4.550 -0.000 0.000 0.281 41 Y C 2.260 178.158 175.900 -0.004 0.000 1.125 41 Y CA 0.518 58.563 58.100 -0.092 0.000 1.283 41 Y CB -1.247 37.058 38.460 -0.258 0.000 1.042 41 Y HN 0.055 nan 8.280 nan 0.000 0.547 42 G N 0.864 109.515 108.800 -0.249 0.000 2.402 42 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 42 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 42 G C 1.067 175.943 174.900 -0.042 0.000 1.162 42 G CA 1.221 46.268 45.100 -0.088 0.000 0.777 42 G HN 0.328 nan 8.290 nan 0.000 0.539 43 D N 0.104 120.443 120.400 -0.102 0.000 2.103 43 D HA -0.011 4.628 4.640 -0.001 0.000 0.199 43 D C 2.718 178.949 176.300 -0.114 0.000 0.978 43 D CA 0.485 54.429 54.000 -0.093 0.000 0.829 43 D CB -0.096 40.637 40.800 -0.112 0.000 0.981 43 D HN 0.015 nan 8.370 nan 0.000 0.464 44 R N -0.418 119.989 120.500 -0.154 0.000 2.115 44 R HA -0.043 4.296 4.340 -0.001 0.000 0.226 44 R C 1.005 176.919 176.300 -0.642 0.000 1.100 44 R CA 0.852 56.712 56.100 -0.400 0.000 0.980 44 R CB -0.287 29.749 30.300 -0.440 0.000 0.875 44 R HN 0.407 nan 8.270 nan 0.000 0.445 45 Y N -1.420 118.917 120.300 0.062 0.000 2.666 45 Y HA 0.322 4.872 4.550 -0.000 0.000 0.260 45 Y C 1.068 177.051 175.900 0.138 0.000 1.089 45 Y CA 0.051 58.220 58.100 0.115 0.000 1.246 45 Y CB 0.601 39.120 38.460 0.098 0.000 1.353 45 Y HN 0.179 nan 8.280 nan 0.000 0.558 49 I N 0.929 121.696 120.570 0.329 0.000 2.113 49 I HA -0.168 4.001 4.170 -0.001 0.000 0.242 49 I C -0.262 175.986 176.117 0.218 0.000 1.064 49 I CA 2.280 63.789 61.300 0.349 0.000 1.320 49 I CB -0.801 37.345 38.000 0.242 0.000 1.028 49 I HN 0.635 nan 8.210 nan 0.000 0.406 50 P HA -0.173 nan 4.420 nan 0.000 0.216 50 P C 1.257 178.579 177.300 0.036 0.000 1.150 50 P CA 1.626 64.770 63.100 0.074 0.000 0.837 50 P CB -0.049 31.689 31.700 0.063 0.000 0.786 51 E N -0.760 119.474 120.200 0.056 0.000 2.051 51 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 51 E C 2.060 178.623 176.600 -0.062 0.000 0.991 51 E CA 0.917 57.325 56.400 0.014 0.000 0.799 51 E CB -0.645 29.091 29.700 0.061 0.000 0.748 51 E HN 0.367 nan 8.360 nan 0.000 0.449 52 W N 1.936 123.050 121.300 -0.310 0.000 2.355 52 W HA -0.239 4.420 4.660 -0.000 0.000 0.309 52 W C 2.193 178.553 176.519 -0.266 0.000 1.206 52 W CA 1.340 58.378 57.345 -0.512 0.000 1.284 52 W CB -0.092 28.672 29.460 -1.160 0.000 1.145 52 W HN -0.006 nan 8.180 nan 0.000 0.502 53 R N 1.154 121.482 120.500 -0.287 0.000 2.091 53 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 53 R C 2.094 178.195 176.300 -0.332 0.000 1.136 53 R CA 2.516 58.423 56.100 -0.321 0.000 0.959 53 R CB -1.232 29.015 30.300 -0.087 0.000 0.856 53 R HN 0.150 nan 8.270 nan 0.000 0.437 54 V N 0.913 120.690 119.914 -0.228 0.000 2.332 54 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 54 V C 2.353 178.276 176.094 -0.285 0.000 1.055 54 V CA 1.767 63.951 62.300 -0.192 0.000 1.038 54 V CB -0.487 31.268 31.823 -0.112 0.000 0.651 54 V HN 0.276 nan 8.190 nan 0.000 0.450 55 I N 1.248 121.589 120.570 -0.381 0.000 2.163 55 I HA -0.247 3.922 4.170 -0.001 0.000 0.243 55 I C 2.836 178.581 176.117 -0.621 0.000 1.085 55 I CA 2.552 63.576 61.300 -0.460 0.000 1.347 55 I CB -1.712 35.995 38.000 -0.487 0.000 1.044 55 I HN 0.574 nan 8.210 nan 0.000 0.408 56 T N -0.629 113.446 114.554 -0.798 0.000 2.833 56 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 56 T C 1.926 176.355 174.700 -0.453 0.000 1.054 56 T CA 0.824 62.523 62.100 -0.667 0.000 1.135 56 T CB -0.311 68.172 68.868 -0.641 0.000 0.869 56 T HN 0.075 nan 8.240 nan 0.000 0.466 57 I N 1.259 121.627 120.570 -0.337 0.000 2.233 57 I HA 0.072 4.242 4.170 -0.001 0.000 0.243 57 I C 2.568 178.573 176.117 -0.185 0.000 1.093 57 I CA 0.890 62.084 61.300 -0.176 0.000 1.380 57 I CB -1.055 36.895 38.000 -0.083 0.000 1.067 57 I HN 0.312 nan 8.210 nan 0.000 0.413 58 L N 0.647 121.734 121.223 -0.226 0.000 2.201 58 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 58 L C 2.752 179.445 176.870 -0.295 0.000 1.105 58 L CA 1.018 55.740 54.840 -0.197 0.000 0.775 58 L CB -0.664 41.291 42.059 -0.174 0.000 0.913 58 L HN 0.174 nan 8.230 nan 0.000 0.440 59 A N 0.046 122.570 122.820 -0.493 0.000 1.898 59 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 59 A C 2.174 179.454 177.584 -0.506 0.000 1.181 59 A CA 1.430 53.069 52.037 -0.664 0.000 0.620 59 A CB -0.465 17.646 19.000 -1.482 0.000 0.819 59 A HN 0.315 nan 8.150 nan 0.000 0.442 60 L N -2.342 118.563 121.223 -0.531 0.000 2.209 60 L HA 0.126 4.465 4.340 -0.001 0.000 0.207 60 L C -0.264 176.113 176.870 -0.821 0.000 1.094 60 L CA 1.241 55.675 54.840 -0.677 0.000 0.790 60 L CB -0.146 41.412 42.059 -0.834 0.000 0.932 60 L HN 0.387 nan 8.230 nan 0.000 0.447 61 Y N -0.129 120.090 120.300 -0.135 0.000 2.662 61 Y HA 0.465 5.015 4.550 -0.001 0.000 0.358 61 Y C -2.294 173.546 175.900 -0.100 0.000 1.041 61 Y CA -3.642 54.399 58.100 -0.099 0.000 1.184 61 Y CB -0.186 38.223 38.460 -0.084 0.000 1.114 61 Y HN 0.032 nan 8.280 nan 0.000 0.650 62 P HA 0.171 nan 4.420 nan 0.000 0.267 62 P C 1.034 178.337 177.300 0.004 0.000 1.200 62 P CA 1.479 64.565 63.100 -0.023 0.000 0.772 62 P CB 0.885 32.560 31.700 -0.040 0.000 0.855 63 G N 1.055 109.848 108.800 -0.010 0.000 2.195 63 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.246 63 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.246 63 G C 0.405 175.299 174.900 -0.009 0.000 0.984 63 G CA -0.010 45.085 45.100 -0.008 0.000 0.633 63 G HN 0.583 nan 8.290 nan 0.000 0.525 64 S N 0.886 116.583 115.700 -0.004 0.000 2.568 64 S HA 0.523 4.993 4.470 -0.001 0.000 0.282 64 S C 0.921 175.509 174.600 -0.021 0.000 1.338 64 S CA 0.392 58.585 58.200 -0.013 0.000 1.045 64 S CB 1.261 64.460 63.200 -0.001 0.000 0.873 64 S HN 1.470 nan 8.310 nan 0.000 0.516 65 S N 1.625 117.310 115.700 -0.024 0.000 2.707 65 S HA 0.653 5.122 4.470 -0.001 0.000 0.276 65 S C 1.294 175.880 174.600 -0.023 0.000 1.179 65 S CA -0.424 57.763 58.200 -0.022 0.000 0.992 65 S CB 1.033 64.220 63.200 -0.021 0.000 1.030 65 S HN 0.756 nan 8.310 nan 0.000 0.554 66 A N 1.390 124.199 122.820 -0.019 0.000 1.902 66 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 66 A C 2.297 179.870 177.584 -0.018 0.000 1.181 66 A CA 1.998 54.024 52.037 -0.017 0.000 0.623 66 A CB -1.638 17.355 19.000 -0.011 0.000 0.818 66 A HN 0.819 nan 8.150 nan 0.000 0.443 67 S N -0.229 115.460 115.700 -0.018 0.000 2.382 67 S HA -0.174 4.296 4.470 -0.001 0.000 0.228 67 S C 1.804 176.389 174.600 -0.026 0.000 1.027 67 S CA 1.557 59.746 58.200 -0.019 0.000 0.991 67 S CB -0.310 62.879 63.200 -0.018 0.000 0.823 67 S HN 0.721 nan 8.310 nan 0.000 0.469 68 E N 0.528 120.709 120.200 -0.033 0.000 2.106 68 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 68 E C 2.086 178.660 176.600 -0.044 0.000 0.984 68 E CA 0.980 57.352 56.400 -0.045 0.000 0.806 68 E CB -0.184 29.484 29.700 -0.054 0.000 0.750 68 E HN 0.273 nan 8.360 nan 0.000 0.458 69 V N 1.076 120.970 119.914 -0.033 0.000 2.295 69 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 69 V C 2.267 178.345 176.094 -0.026 0.000 1.049 69 V CA 1.918 64.201 62.300 -0.030 0.000 1.024 69 V CB -0.480 31.323 31.823 -0.032 0.000 0.648 69 V HN 0.204 nan 8.190 nan 0.000 0.447 70 S N 0.124 115.811 115.700 -0.022 0.000 2.359 70 S HA -0.234 4.236 4.470 -0.001 0.000 0.224 70 S C 1.740 176.330 174.600 -0.016 0.000 1.035 70 S CA 1.730 59.921 58.200 -0.015 0.000 1.018 70 S CB -0.490 62.704 63.200 -0.011 0.000 0.876 70 S HN 0.647 nan 8.310 nan 0.000 0.448 71 D N 0.822 121.208 120.400 -0.023 0.000 2.144 71 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 71 D C 2.047 178.330 176.300 -0.029 0.000 0.984 71 D CA 0.862 54.846 54.000 -0.026 0.000 0.834 71 D CB -0.255 40.524 40.800 -0.034 0.000 0.955 71 D HN 0.330 nan 8.370 nan 0.000 0.465 72 R N 0.482 120.960 120.500 -0.035 0.000 2.073 72 R HA -0.094 4.246 4.340 -0.001 0.000 0.229 72 R C 2.121 178.413 176.300 -0.013 0.000 1.120 72 R CA 1.791 57.871 56.100 -0.033 0.000 0.967 72 R CB -0.061 30.214 30.300 -0.041 0.000 0.862 72 R HN 0.257 nan 8.270 nan 0.000 0.436 73 T N -2.532 112.016 114.554 -0.010 0.000 3.057 73 T HA 0.423 4.773 4.350 -0.001 0.000 0.254 73 T C 0.657 175.359 174.700 0.002 0.000 1.094 73 T CA 0.283 62.382 62.100 -0.002 0.000 1.088 73 T CB 0.114 68.979 68.868 -0.005 0.000 0.934 73 T HN 0.503 nan 8.240 nan 0.000 0.497 77 K N 1.623 122.027 120.400 0.007 0.000 2.074 77 K HA -0.082 4.237 4.320 -0.001 0.000 0.209 77 K C 1.734 178.337 176.600 0.006 0.000 1.048 77 K CA 1.337 57.626 56.287 0.004 0.000 0.926 77 K CB -0.292 32.209 32.500 0.002 0.000 0.713 77 K HN 0.392 nan 8.250 nan 0.000 0.444 78 V N 1.294 121.214 119.914 0.010 0.000 2.427 78 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 78 V C 2.462 178.566 176.094 0.015 0.000 1.051 78 V CA 1.764 64.072 62.300 0.012 0.000 1.048 78 V CB -0.683 31.148 31.823 0.013 0.000 0.666 78 V HN 0.290 nan 8.190 nan 0.000 0.456 79 A N -0.179 122.652 122.820 0.018 0.000 1.930 79 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 79 A C 2.369 179.964 177.584 0.020 0.000 1.175 79 A CA 1.887 53.938 52.037 0.023 0.000 0.627 79 A CB -0.542 18.474 19.000 0.027 0.000 0.815 79 A HN 0.339 nan 8.150 nan 0.000 0.443 80 V N -0.508 119.413 119.914 0.012 0.000 2.358 80 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 80 V C 2.796 178.893 176.094 0.005 0.000 1.047 80 V CA 2.213 64.516 62.300 0.004 0.000 1.035 80 V CB -0.765 31.056 31.823 -0.004 0.000 0.658 80 V HN 0.660 nan 8.190 nan 0.000 0.452 81 S N -0.138 115.565 115.700 0.006 0.000 2.359 81 S HA -0.235 4.234 4.470 -0.001 0.000 0.224 81 S C 2.192 176.800 174.600 0.013 0.000 1.035 81 S CA 1.731 59.935 58.200 0.007 0.000 1.018 81 S CB -0.246 62.958 63.200 0.006 0.000 0.876 81 S HN 0.569 nan 8.310 nan 0.000 0.448 82 R N 0.556 121.066 120.500 0.018 0.000 2.115 82 R HA 0.036 4.376 4.340 -0.001 0.000 0.230 82 R C 2.627 178.946 176.300 0.031 0.000 1.111 82 R CA 1.161 57.275 56.100 0.024 0.000 0.976 82 R CB -0.533 29.784 30.300 0.027 0.000 0.870 82 R HN 0.507 nan 8.270 nan 0.000 0.445 83 A N 0.758 123.596 122.820 0.030 0.000 1.898 83 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 83 A C 2.341 179.945 177.584 0.033 0.000 1.181 83 A CA 1.233 53.292 52.037 0.035 0.000 0.620 83 A CB -0.483 18.532 19.000 0.024 0.000 0.819 83 A HN 0.102 nan 8.150 nan 0.000 0.442 84 V N -0.068 119.857 119.914 0.018 0.000 2.343 84 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 84 V C 3.048 179.156 176.094 0.025 0.000 1.051 84 V CA 1.879 64.188 62.300 0.015 0.000 1.036 84 V CB -1.212 30.613 31.823 0.003 0.000 0.654 84 V HN 0.622 nan 8.190 nan 0.000 0.451 85 A N -0.030 122.804 122.820 0.024 0.000 1.883 85 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 85 A C 2.353 179.958 177.584 0.034 0.000 1.186 85 A CA 1.602 53.653 52.037 0.023 0.000 0.624 85 A CB -0.474 18.539 19.000 0.021 0.000 0.822 85 A HN 0.393 nan 8.150 nan 0.000 0.444 86 R N -0.284 120.245 120.500 0.048 0.000 2.091 86 R HA -0.058 4.282 4.340 -0.001 0.000 0.238 86 R C 2.084 178.439 176.300 0.092 0.000 1.136 86 R CA 1.368 57.508 56.100 0.068 0.000 0.959 86 R CB -1.203 29.148 30.300 0.085 0.000 0.856 86 R HN 0.614 nan 8.270 nan 0.000 0.437 87 L N 0.412 121.701 121.223 0.110 0.000 2.141 87 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 87 L C 2.454 179.380 176.870 0.094 0.000 1.094 87 L CA 0.871 55.814 54.840 0.171 0.000 0.763 87 L CB -0.409 41.734 42.059 0.140 0.000 0.908 87 L HN 0.101 nan 8.230 nan 0.000 0.437 88 L N -0.873 120.377 121.223 0.045 0.000 2.027 88 L HA -0.158 4.182 4.340 -0.001 0.000 0.206 88 L C 2.756 179.617 176.870 -0.015 0.000 1.074 88 L CA 0.988 55.835 54.840 0.012 0.000 0.745 88 L CB -0.484 41.580 42.059 0.008 0.000 0.898 88 L HN 0.215 nan 8.230 nan 0.000 0.433 89 E N 0.529 120.724 120.200 -0.008 0.000 2.097 89 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 89 E C 2.193 178.752 176.600 -0.068 0.000 1.000 89 E CA 1.345 57.731 56.400 -0.024 0.000 0.804 89 E CB -0.058 29.640 29.700 -0.004 0.000 0.740 89 E HN 0.450 nan 8.360 nan 0.000 0.454 90 R N -0.939 119.501 120.500 -0.100 0.000 2.313 90 R HA 0.055 4.395 4.340 -0.001 0.000 0.199 90 R C 1.275 177.308 176.300 -0.445 0.000 0.958 90 R CA 0.550 56.492 56.100 -0.263 0.000 1.047 90 R CB 0.255 30.381 30.300 -0.291 0.000 0.955 90 R HN 0.217 nan 8.270 nan 0.000 0.481 91 G N 0.451 109.097 108.800 -0.256 0.000 2.143 91 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 91 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 91 G C 0.396 175.189 174.900 -0.178 0.000 0.991 91 G CA -0.035 44.941 45.100 -0.207 0.000 0.689 91 G HN 0.291 nan 8.290 nan 0.000 0.522 92 F N 0.419 120.363 119.950 -0.010 0.000 2.512 92 F HA 0.378 4.904 4.527 -0.001 0.000 0.296 92 F C 1.804 177.580 175.800 -0.040 0.000 1.110 92 F CA 0.681 58.664 58.000 -0.028 0.000 1.446 92 F CB 0.078 39.055 39.000 -0.037 0.000 1.092 92 F HN 0.514 nan 8.300 nan 0.000 0.554 93 I N -1.412 119.236 120.570 0.129 0.000 3.074 93 I HA 0.672 4.842 4.170 -0.001 0.000 0.310 93 I C -0.775 175.355 176.117 0.022 0.000 1.153 93 I CA -1.314 60.017 61.300 0.053 0.000 0.993 93 I CB 2.758 40.775 38.000 0.029 0.000 1.237 93 I HN -0.097 nan 8.210 nan 0.000 0.443 94 R N 1.979 122.482 120.500 0.005 0.000 2.739 94 R HA 0.649 4.989 4.340 -0.001 0.000 0.271 94 R C -1.174 175.122 176.300 -0.006 0.000 1.010 94 R CA -1.104 54.995 56.100 -0.002 0.000 0.897 94 R CB 1.837 32.135 30.300 -0.003 0.000 1.236 94 R HN 0.669 nan 8.270 nan 0.000 0.466 108 A N 2.045 124.846 122.820 -0.031 0.000 2.572 108 A HA 0.838 5.158 4.320 -0.001 0.000 0.295 108 A C -1.214 176.346 177.584 -0.040 0.000 1.072 108 A CA -0.572 51.440 52.037 -0.042 0.000 0.691 108 A CB 1.671 20.652 19.000 -0.032 0.000 1.291 108 A HN 0.595 nan 8.150 nan 0.000 0.404 109 L N 2.025 123.210 121.223 -0.062 0.000 2.426 109 L HA 0.332 4.672 4.340 -0.001 0.000 0.271 109 L C 1.227 178.093 176.870 -0.008 0.000 1.169 109 L CA -0.184 54.630 54.840 -0.044 0.000 0.836 109 L CB 1.061 43.066 42.059 -0.092 0.000 1.112 109 L HN 0.929 nan 8.230 nan 0.000 0.465 110 S N 2.068 117.786 115.700 0.030 0.000 2.681 110 S HA 0.367 4.837 4.470 -0.001 0.000 0.270 110 S C -1.943 172.686 174.600 0.048 0.000 1.209 110 S CA -1.268 56.953 58.200 0.035 0.000 0.988 110 S CB 1.265 64.490 63.200 0.042 0.000 1.006 110 S HN 0.384 nan 8.310 nan 0.000 0.558 111 P HA -0.051 nan 4.420 nan 0.000 0.216 111 P C 1.492 178.843 177.300 0.084 0.000 1.150 111 P CA 1.926 65.058 63.100 0.052 0.000 0.843 111 P CB -0.241 31.484 31.700 0.042 0.000 0.787 112 A N -0.302 122.584 122.820 0.110 0.000 1.898 112 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 112 A C 2.487 180.222 177.584 0.252 0.000 1.181 112 A CA 1.969 54.118 52.037 0.186 0.000 0.620 112 A CB -1.832 17.271 19.000 0.172 0.000 0.819 112 A HN 0.272 nan 8.150 nan 0.000 0.442 113 G N -0.747 108.202 108.800 0.248 0.000 2.422 113 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 113 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 113 G C 1.707 176.624 174.900 0.028 0.000 1.146 113 G CA 1.167 46.346 45.100 0.132 0.000 0.769 113 G HN 0.482 nan 8.290 nan 0.000 0.547 114 R N -0.215 120.318 120.500 0.054 0.000 2.096 114 R HA -0.027 4.313 4.340 -0.001 0.000 0.235 114 R C 2.576 178.945 176.300 0.115 0.000 1.127 114 R CA 1.577 57.719 56.100 0.070 0.000 0.968 114 R CB -0.415 29.917 30.300 0.054 0.000 0.861 114 R HN 0.360 nan 8.270 nan 0.000 0.440 115 Q N -0.462 119.394 119.800 0.094 0.000 2.119 115 Q HA -0.036 4.304 4.340 -0.001 0.000 0.201 115 Q C 1.831 177.873 176.000 0.070 0.000 0.972 115 Q CA 1.548 57.410 55.803 0.100 0.000 0.847 115 Q CB -0.088 28.724 28.738 0.122 0.000 0.903 115 Q HN 0.223 nan 8.270 nan 0.000 0.433 116 V N 0.110 119.990 119.914 -0.057 0.000 2.295 116 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 116 V C 1.944 178.053 176.094 0.025 0.000 1.049 116 V CA 2.042 64.155 62.300 -0.311 0.000 1.024 116 V CB -0.845 30.535 31.823 -0.740 0.000 0.648 116 V HN 0.442 nan 8.190 nan 0.000 0.447 117 Y N 1.443 121.741 120.300 -0.003 0.000 2.128 117 Y HA -0.251 4.298 4.550 -0.000 0.000 0.284 117 Y C 2.550 178.527 175.900 0.128 0.000 1.154 117 Y CA 2.145 60.317 58.100 0.121 0.000 1.149 117 Y CB -0.301 38.140 38.460 -0.031 0.000 0.976 117 Y HN 0.376 nan 8.280 nan 0.000 0.505 118 E N -1.327 118.916 120.200 0.070 0.000 2.204 118 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 118 E C 1.927 178.516 176.600 -0.018 0.000 0.989 118 E CA 1.481 57.865 56.400 -0.027 0.000 0.824 118 E CB -0.100 29.633 29.700 0.055 0.000 0.756 118 E HN 0.469 nan 8.360 nan 0.000 0.477 119 T N 0.235 114.815 114.554 0.044 0.000 2.894 119 T HA -0.037 4.313 4.350 -0.001 0.000 0.258 119 T C 2.104 176.825 174.700 0.035 0.000 1.043 119 T CA 0.586 62.728 62.100 0.069 0.000 1.141 119 T CB 0.090 69.067 68.868 0.180 0.000 0.873 119 T HN -0.032 nan 8.240 nan 0.000 0.449 120 V N 1.791 121.722 119.914 0.028 0.000 2.346 120 V HA 0.004 4.124 4.120 -0.001 0.000 0.244 120 V C 2.929 178.964 176.094 -0.099 0.000 1.037 120 V CA 1.349 63.599 62.300 -0.082 0.000 1.029 120 V CB -1.225 30.407 31.823 -0.317 0.000 0.663 120 V HN 0.473 nan 8.190 nan 0.000 0.454 121 A N 0.888 123.689 122.820 -0.032 0.000 1.903 121 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 121 A C 0.562 178.112 177.584 -0.058 0.000 1.191 121 A CA 2.533 54.545 52.037 -0.041 0.000 0.638 121 A CB -2.036 16.720 19.000 -0.408 0.000 0.823 121 A HN 0.530 nan 8.150 nan 0.000 0.451 122 P HA -0.126 nan 4.420 nan 0.000 0.215 122 P C 1.423 178.701 177.300 -0.037 0.000 1.153 122 P CA 0.923 63.992 63.100 -0.052 0.000 0.853 122 P CB -0.138 31.533 31.700 -0.048 0.000 0.788 123 L N -1.526 119.670 121.223 -0.046 0.000 2.093 123 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 123 L C 2.314 179.155 176.870 -0.048 0.000 1.085 123 L CA 1.097 55.907 54.840 -0.049 0.000 0.755 123 L CB -0.977 41.044 42.059 -0.064 0.000 0.904 123 L HN -0.133 nan 8.230 nan 0.000 0.435 124 V N -0.075 119.813 119.914 -0.043 0.000 2.427 124 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 124 V C 2.266 178.372 176.094 0.019 0.000 1.051 124 V CA 1.534 63.828 62.300 -0.010 0.000 1.048 124 V CB -0.612 31.242 31.823 0.052 0.000 0.666 124 V HN 0.475 nan 8.190 nan 0.000 0.456 125 N N 0.086 118.797 118.700 0.017 0.000 2.084 125 N HA -0.104 4.636 4.740 -0.001 0.000 0.190 125 N C 1.054 176.567 175.510 0.005 0.000 1.030 125 N CA 0.849 53.910 53.050 0.018 0.000 0.849 125 N CB -0.130 38.361 38.487 0.007 0.000 1.012 125 N HN 0.640 nan 8.380 nan 0.000 0.423 129 Q N 0.749 120.551 119.800 0.003 0.000 2.119 129 Q HA 0.026 4.365 4.340 -0.001 0.000 0.201 129 Q C 2.136 178.127 176.000 -0.014 0.000 0.972 129 Q CA 1.252 57.056 55.803 0.002 0.000 0.847 129 Q CB 0.021 28.760 28.738 0.001 0.000 0.903 129 Q HN 0.121 nan 8.270 nan 0.000 0.433 130 R N 0.275 120.761 120.500 -0.024 0.000 2.092 130 R HA -0.070 4.270 4.340 -0.001 0.000 0.231 130 R C 1.259 177.524 176.300 -0.058 0.000 1.119 130 R CA 0.267 56.344 56.100 -0.038 0.000 0.970 130 R CB -0.467 29.810 30.300 -0.039 0.000 0.864 130 R HN 0.142 nan 8.270 nan 0.000 0.440 134 V N -0.413 119.369 119.914 -0.219 0.000 2.970 134 V HA 0.449 4.568 4.120 -0.001 0.000 0.260 134 V C 0.571 176.551 176.094 -0.190 0.000 1.100 134 V CA 0.387 62.522 62.300 -0.275 0.000 1.122 134 V CB -1.178 30.369 31.823 -0.460 0.000 0.721 134 V HN 0.359 nan 8.190 nan 0.000 0.483 135 F N 1.478 121.428 119.950 -0.001 0.000 2.497 135 F HA 0.751 5.278 4.527 -0.001 0.000 0.331 135 F C 0.838 176.638 175.800 0.000 0.000 1.060 135 F CA -1.073 56.927 58.000 0.000 0.000 0.989 135 F CB 1.501 40.501 39.000 0.001 0.000 1.245 135 F HN 0.104 nan 8.300 nan 0.000 0.486 136 S N 0.320 116.154 115.700 0.223 0.000 2.693 136 S HA 0.648 5.117 4.470 -0.001 0.000 0.276 136 S C 0.967 175.620 174.600 0.087 0.000 1.192 136 S CA -0.237 58.029 58.200 0.111 0.000 0.994 136 S CB 1.311 64.553 63.200 0.070 0.000 1.012 136 S HN 0.799 nan 8.310 nan 0.000 0.550 137 A N 1.088 123.940 122.820 0.053 0.000 1.917 137 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 137 A C 2.015 179.605 177.584 0.010 0.000 1.182 137 A CA 2.138 54.196 52.037 0.034 0.000 0.633 137 A CB -1.428 17.586 19.000 0.023 0.000 0.819 137 A HN 1.032 nan 8.150 nan 0.000 0.448 138 E N 0.406 120.606 120.200 0.000 0.000 2.106 138 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 138 E C 1.647 178.208 176.600 -0.066 0.000 0.984 138 E CA 1.475 57.860 56.400 -0.025 0.000 0.806 138 E CB -0.521 29.168 29.700 -0.017 0.000 0.750 138 E HN 0.752 nan 8.360 nan 0.000 0.458 139 E N 0.640 120.793 120.200 -0.080 0.000 2.106 139 E HA -0.219 4.131 4.350 -0.001 0.000 0.192 139 E C 2.205 178.586 176.600 -0.366 0.000 0.984 139 E CA 1.098 57.363 56.400 -0.224 0.000 0.806 139 E CB -0.130 29.447 29.700 -0.204 0.000 0.750 139 E HN 0.419 nan 8.360 nan 0.000 0.458 140 Q N 1.133 120.818 119.800 -0.191 0.000 2.084 140 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 140 Q C 2.327 178.262 176.000 -0.108 0.000 0.978 140 Q CA 1.482 57.211 55.803 -0.123 0.000 0.844 140 Q CB 0.029 28.801 28.738 0.057 0.000 0.898 140 Q HN 0.248 nan 8.270 nan 0.000 0.426 141 Q N -0.497 119.257 119.800 -0.077 0.000 2.050 141 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 141 Q C 1.747 177.699 176.000 -0.081 0.000 0.980 141 Q CA 2.031 57.799 55.803 -0.058 0.000 0.840 141 Q CB -0.089 28.625 28.738 -0.040 0.000 0.898 141 Q HN 0.375 nan 8.270 nan 0.000 0.424 142 T N 1.914 116.399 114.554 -0.115 0.000 2.684 142 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 142 T C 1.777 176.398 174.700 -0.132 0.000 1.036 142 T CA 1.329 63.358 62.100 -0.119 0.000 1.148 142 T CB -0.367 68.416 68.868 -0.141 0.000 0.863 142 T HN 0.270 nan 8.240 nan 0.000 0.436 143 L N 1.582 122.686 121.223 -0.199 0.000 2.012 143 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 143 L C 2.247 179.067 176.870 -0.083 0.000 1.073 143 L CA 1.847 56.586 54.840 -0.169 0.000 0.748 143 L CB -0.717 41.196 42.059 -0.243 0.000 0.891 143 L HN 0.301 nan 8.230 nan 0.000 0.431 144 E N -0.847 119.313 120.200 -0.066 0.000 2.153 144 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 144 E C 2.277 178.859 176.600 -0.030 0.000 0.988 144 E CA 1.048 57.429 56.400 -0.031 0.000 0.811 144 E CB -0.221 29.468 29.700 -0.018 0.000 0.746 144 E HN 0.477 nan 8.360 nan 0.000 0.466 145 R N 0.914 121.389 120.500 -0.041 0.000 2.075 145 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 145 R C 2.244 178.525 176.300 -0.032 0.000 1.126 145 R CA 0.823 56.903 56.100 -0.033 0.000 0.963 145 R CB -0.032 30.246 30.300 -0.038 0.000 0.858 145 R HN 0.149 nan 8.270 nan 0.000 0.435 146 L N 0.425 121.623 121.223 -0.041 0.000 2.109 146 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 146 L C 2.292 179.146 176.870 -0.028 0.000 1.086 146 L CA 0.550 55.369 54.840 -0.036 0.000 0.760 146 L CB -0.342 41.690 42.059 -0.044 0.000 0.910 146 L HN 0.221 nan 8.230 nan 0.000 0.437 147 I N 0.130 120.685 120.570 -0.026 0.000 2.226 147 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 147 I C 2.170 178.279 176.117 -0.013 0.000 1.100 147 I CA 1.473 62.763 61.300 -0.016 0.000 1.374 147 I CB -1.117 36.878 38.000 -0.008 0.000 1.057 147 I HN 0.269 nan 8.210 nan 0.000 0.413 148 D N 0.472 120.864 120.400 -0.013 0.000 2.104 148 D HA -0.218 4.422 4.640 -0.001 0.000 0.194 148 D C 2.278 178.571 176.300 -0.012 0.000 0.994 148 D CA 1.195 55.189 54.000 -0.010 0.000 0.830 148 D CB -0.210 40.584 40.800 -0.010 0.000 0.959 148 D HN 0.124 nan 8.370 nan 0.000 0.452 149 R N 0.458 120.949 120.500 -0.015 0.000 2.081 149 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 149 R C 2.107 178.397 176.300 -0.015 0.000 1.131 149 R CA 0.766 56.857 56.100 -0.015 0.000 0.960 149 R CB -0.900 29.389 30.300 -0.018 0.000 0.856 149 R HN 0.129 nan 8.270 nan 0.000 0.436 150 L N 0.091 121.303 121.223 -0.018 0.000 2.046 150 L HA 0.020 4.360 4.340 -0.001 0.000 0.208 150 L C 2.103 178.964 176.870 -0.015 0.000 1.077 150 L CA 2.196 57.024 54.840 -0.019 0.000 0.747 150 L CB -0.938 41.107 42.059 -0.023 0.000 0.896 150 L HN 0.313 nan 8.230 nan 0.000 0.432 151 A N -1.274 121.539 122.820 -0.012 0.000 1.897 151 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 151 A C 2.256 179.835 177.584 -0.008 0.000 1.181 151 A CA 1.238 53.270 52.037 -0.009 0.000 0.620 151 A CB -0.322 18.674 19.000 -0.006 0.000 0.821 151 A HN 0.296 nan 8.150 nan 0.000 0.443 152 K N -0.142 120.253 120.400 -0.008 0.000 2.044 152 K HA -0.039 4.281 4.320 -0.001 0.000 0.204 152 K C 0.933 177.528 176.600 -0.008 0.000 1.049 152 K CA 1.457 57.740 56.287 -0.008 0.000 0.945 152 K CB -0.256 32.239 32.500 -0.008 0.000 0.724 152 K HN 0.451 nan 8.250 nan 0.000 0.440 153 D N -1.004 119.390 120.400 -0.009 0.000 2.431 153 D HA 0.043 4.683 4.640 -0.001 0.000 0.227 153 D C 1.794 178.089 176.300 -0.009 0.000 1.030 153 D CA 0.600 54.596 54.000 -0.008 0.000 0.897 153 D CB 0.086 40.881 40.800 -0.008 0.000 1.058 153 D HN 0.206 nan 8.370 nan 0.000 0.500 154 G N 1.471 110.264 108.800 -0.011 0.000 2.404 154 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.215 154 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.215 154 G C 1.776 176.670 174.900 -0.011 0.000 1.174 154 G CA 0.286 45.378 45.100 -0.013 0.000 0.780 154 G HN 0.173 nan 8.290 nan 0.000 0.537 155 L N 1.371 122.589 121.223 -0.009 0.000 1.989 155 L HA -0.080 4.260 4.340 -0.001 0.000 0.211 155 L C 0.547 177.415 176.870 -0.003 0.000 1.071 155 L CA 1.554 56.391 54.840 -0.006 0.000 0.749 155 L CB -1.399 40.657 42.059 -0.005 0.000 0.890 155 L HN 0.247 nan 8.230 nan 0.000 0.431 156 P HA -0.129 nan 4.420 nan 0.000 0.221 156 P C 0.670 177.970 177.300 0.000 0.000 1.145 156 P CA 1.073 64.172 63.100 -0.001 0.000 0.795 156 P CB -0.008 31.690 31.700 -0.003 0.000 0.775 159 A N 0.000 122.826 122.820 0.010 0.000 2.254 159 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 159 A CA 0.000 52.043 52.037 0.010 0.000 0.836 159 A CB 0.000 19.008 19.000 0.014 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486