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 3ara_1_B DATA FIRST_RESID 24 DATA SEQUENCE MQLRFARLSE HATAPTRGSA RAAGYDLYSA YDYTIPPMEK AVVKTDIQIA DATA SEQUENCE LPSGCYGRVA PRSGLAAKHF IDVGAGVIDE DYRGNVGVVL FNFGKEKFEV DATA SEQUENCE KKGDRIAQLI CERIFYPEIE EVQAL 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.320 176.300 0.033 0.000 1.140 24 M CA 0.000 55.317 55.300 0.029 0.000 0.988 24 M CB 0.000 32.615 32.600 0.025 0.000 1.302 25 Q N 1.021 120.838 119.800 0.027 0.000 2.256 25 Q HA 0.684 4.962 4.340 -0.103 0.000 0.232 25 Q C -1.104 174.907 176.000 0.019 0.000 0.965 25 Q CA -0.981 54.839 55.803 0.027 0.000 0.908 25 Q CB 1.595 30.346 28.738 0.021 0.000 1.209 25 Q HN 0.575 nan 8.270 nan 0.000 0.489 26 L N 1.276 122.500 121.223 0.002 0.000 2.276 26 L HA 0.314 4.593 4.340 -0.103 0.000 0.286 26 L C -0.777 176.102 176.870 0.015 0.000 1.061 26 L CA 0.393 55.223 54.840 -0.016 0.000 0.807 26 L CB 0.660 42.648 42.059 -0.118 0.000 1.177 26 L HN 0.475 nan 8.230 nan 0.000 0.429 27 R N 4.866 125.391 120.500 0.042 0.000 2.732 27 R HA 0.762 5.040 4.340 -0.103 0.000 0.278 27 R C -1.213 175.174 176.300 0.145 0.000 0.976 27 R CA -0.551 55.576 56.100 0.045 0.000 0.963 27 R CB 1.787 32.075 30.300 -0.020 0.000 1.150 27 R HN 0.694 nan 8.270 nan 0.000 0.478 28 F N -1.365 118.548 119.950 -0.060 0.000 2.711 28 F HA 0.863 5.329 4.527 -0.102 0.000 0.313 28 F C -1.763 174.015 175.800 -0.036 0.000 1.141 28 F CA -1.235 56.738 58.000 -0.046 0.000 0.941 28 F CB 1.442 40.412 39.000 -0.051 0.000 1.349 28 F HN 0.575 nan 8.300 nan 0.000 0.464 29 A N 1.251 124.043 122.820 -0.047 0.000 2.539 29 A HA 0.793 5.051 4.320 -0.103 0.000 0.296 29 A C -1.354 176.291 177.584 0.102 0.000 1.073 29 A CA -1.174 50.775 52.037 -0.148 0.000 0.700 29 A CB 1.667 20.605 19.000 -0.103 0.000 1.296 29 A HN 0.832 nan 8.150 nan 0.000 0.405 30 R N 1.860 122.410 120.500 0.082 0.000 2.205 30 R HA 0.322 4.601 4.340 -0.103 0.000 0.342 30 R C 0.129 176.466 176.300 0.062 0.000 1.058 30 R CA -0.250 55.925 56.100 0.125 0.000 0.904 30 R CB 0.407 30.769 30.300 0.103 0.000 1.089 30 R HN 0.703 nan 8.270 nan 0.000 0.471 31 L N 1.031 122.299 121.223 0.076 0.000 2.478 31 L HA -0.002 4.277 4.340 -0.103 0.000 0.223 31 L C 0.790 177.691 176.870 0.052 0.000 1.140 31 L CA 0.543 55.419 54.840 0.059 0.000 0.842 31 L CB -0.178 41.929 42.059 0.079 0.000 0.953 31 L HN 0.587 nan 8.230 nan 0.000 0.452 32 S N -2.872 112.854 115.700 0.043 0.000 2.625 32 S HA 0.233 4.641 4.470 -0.103 0.000 0.271 32 S C 0.195 174.749 174.600 -0.076 0.000 1.161 32 S CA -0.746 57.446 58.200 -0.013 0.000 0.820 32 S CB 1.725 64.948 63.200 0.038 0.000 1.137 32 S HN -0.068 nan 8.310 nan 0.000 0.470 33 E N -0.014 120.072 120.200 -0.190 0.000 2.472 33 E HA -0.007 4.281 4.350 -0.103 0.000 0.200 33 E C 1.036 177.513 176.600 -0.204 0.000 1.046 33 E CA 1.161 57.443 56.400 -0.197 0.000 0.871 33 E CB -0.273 29.297 29.700 -0.217 0.000 0.806 33 E HN 0.654 nan 8.360 nan 0.000 0.533 34 H N -0.825 118.189 119.070 -0.093 0.000 2.548 34 H HA 0.277 4.771 4.556 -0.103 0.000 0.268 34 H C 0.492 175.720 175.328 -0.168 0.000 0.975 34 H CA 0.673 56.607 56.048 -0.189 0.000 1.195 34 H CB -0.404 29.111 29.762 -0.411 0.000 1.397 34 H HN 0.129 nan 8.280 nan 0.000 0.572 35 A N 1.157 123.984 122.820 0.011 0.000 2.425 35 A HA 0.324 4.583 4.320 -0.103 0.000 0.242 35 A C 0.277 177.847 177.584 -0.024 0.000 1.077 35 A CA 0.112 52.161 52.037 0.021 0.000 0.781 35 A CB 0.236 19.282 19.000 0.077 0.000 1.020 35 A HN 0.202 nan 8.150 nan 0.000 0.494 36 T N 1.408 115.919 114.554 -0.072 0.000 2.829 36 T HA 0.579 4.867 4.350 -0.103 0.000 0.280 36 T C 0.245 174.821 174.700 -0.207 0.000 0.999 36 T CA 0.315 62.273 62.100 -0.238 0.000 0.983 36 T CB 1.479 69.978 68.868 -0.616 0.000 0.968 36 T HN 1.141 nan 8.240 nan 0.000 0.446 37 A N 4.886 127.618 122.820 -0.146 0.000 2.546 37 A HA 0.444 4.702 4.320 -0.103 0.000 0.243 37 A C -2.263 175.171 177.584 -0.250 0.000 1.063 37 A CA -0.867 51.043 52.037 -0.212 0.000 0.757 37 A CB -0.583 18.489 19.000 0.121 0.000 0.991 37 A HN 0.488 nan 8.150 nan 0.000 0.503 38 P HA 0.223 nan 4.420 nan 0.000 0.267 38 P C 0.024 177.447 177.300 0.204 0.000 1.200 38 P CA 0.344 63.447 63.100 0.004 0.000 0.772 38 P CB 0.710 32.297 31.700 -0.189 0.000 0.855 39 T N 0.028 114.813 114.554 0.386 0.000 2.916 39 T HA 0.657 4.945 4.350 -0.103 0.000 0.292 39 T C -0.737 174.045 174.700 0.136 0.000 1.055 39 T CA -1.078 61.211 62.100 0.314 0.000 1.009 39 T CB 1.873 70.893 68.868 0.253 0.000 1.118 39 T HN 0.347 nan 8.240 nan 0.000 0.497 40 R N 0.461 120.918 120.500 -0.073 0.000 2.575 40 R HA 0.467 4.745 4.340 -0.103 0.000 0.292 40 R C 1.234 177.442 176.300 -0.153 0.000 1.246 40 R CA -0.381 55.514 56.100 -0.341 0.000 0.973 40 R CB 0.605 30.348 30.300 -0.928 0.000 1.187 40 R HN 0.989 nan 8.270 nan 0.000 0.478 41 G N 1.379 110.125 108.800 -0.089 0.000 2.446 41 G HA2 -0.218 3.680 3.960 -0.103 0.000 0.217 41 G HA3 -0.218 3.680 3.960 -0.103 0.000 0.217 41 G C 0.447 175.314 174.900 -0.056 0.000 1.168 41 G CA 0.726 45.799 45.100 -0.045 0.000 0.771 41 G HN 0.490 nan 8.290 nan 0.000 0.551 42 S N -0.205 115.446 115.700 -0.083 0.000 2.508 42 S HA 0.564 4.972 4.470 -0.103 0.000 0.284 42 S C 1.460 176.007 174.600 -0.089 0.000 1.192 42 S CA 0.260 58.416 58.200 -0.072 0.000 1.070 42 S CB 1.529 64.690 63.200 -0.066 0.000 1.004 42 S HN 0.560 nan 8.310 nan 0.000 0.493 43 A N 5.013 127.798 122.820 -0.058 0.000 1.978 43 A HA -0.031 4.227 4.320 -0.103 0.000 0.220 43 A C 1.710 179.257 177.584 -0.061 0.000 1.170 43 A CA 1.198 53.204 52.037 -0.052 0.000 0.636 43 A CB -0.225 18.760 19.000 -0.025 0.000 0.810 43 A HN 0.722 nan 8.150 nan 0.000 0.448 44 R N -0.827 119.637 120.500 -0.061 0.000 2.652 44 R HA 0.447 4.726 4.340 -0.103 0.000 0.372 44 R C 0.166 176.422 176.300 -0.073 0.000 1.104 44 R CA 0.219 56.285 56.100 -0.056 0.000 1.072 44 R CB -0.985 29.292 30.300 -0.039 0.000 1.367 44 R HN 0.400 nan 8.270 nan 0.000 0.577 45 A N 0.296 123.053 122.820 -0.104 0.000 2.407 45 A HA 0.497 4.755 4.320 -0.103 0.000 0.248 45 A C 1.342 178.853 177.584 -0.121 0.000 1.082 45 A CA 0.412 52.380 52.037 -0.115 0.000 0.785 45 A CB 0.532 19.441 19.000 -0.153 0.000 1.020 45 A HN 0.327 nan 8.150 nan 0.000 0.489 46 A N 1.758 124.520 122.820 -0.096 0.000 2.066 46 A HA 0.420 4.679 4.320 -0.103 0.000 0.218 46 A C 1.165 178.698 177.584 -0.086 0.000 1.157 46 A CA 1.485 53.474 52.037 -0.080 0.000 0.670 46 A CB -0.409 18.552 19.000 -0.065 0.000 0.804 46 A HN 1.731 nan 8.150 nan 0.000 0.453 47 G N -2.685 106.045 108.800 -0.117 0.000 2.660 47 G HA2 0.508 4.407 3.960 -0.103 0.000 0.294 47 G HA3 0.508 4.407 3.960 -0.103 0.000 0.294 47 G C -1.355 173.444 174.900 -0.168 0.000 1.369 47 G CA -0.618 44.433 45.100 -0.082 0.000 0.912 47 G HN 0.063 nan 8.290 nan 0.000 0.479 48 Y N 1.035 121.301 120.300 -0.057 0.000 2.304 48 Y HA 0.205 4.687 4.550 -0.114 0.000 0.328 48 Y C 0.645 176.493 175.900 -0.086 0.000 1.123 48 Y CA -0.142 57.923 58.100 -0.058 0.000 1.218 48 Y CB 1.037 39.462 38.460 -0.059 0.000 1.207 48 Y HN 0.332 nan 8.280 nan 0.000 0.495 49 D N 4.230 124.641 120.400 0.019 0.000 2.424 49 D HA 0.144 4.723 4.640 -0.103 0.000 0.244 49 D C -0.466 175.748 176.300 -0.143 0.000 1.134 49 D CA 0.350 54.264 54.000 -0.145 0.000 0.881 49 D CB 0.945 41.556 40.800 -0.314 0.000 1.191 49 D HN 0.385 nan 8.370 nan 0.000 0.445 50 L N 2.218 123.326 121.223 -0.191 0.000 2.317 50 L HA 0.375 4.654 4.340 -0.103 0.000 0.281 50 L C -0.634 176.128 176.870 -0.180 0.000 1.024 50 L CA -0.919 53.870 54.840 -0.086 0.000 0.810 50 L CB 0.893 42.933 42.059 -0.031 0.000 1.240 50 L HN 0.289 nan 8.230 nan 0.000 0.427 51 Y N 0.651 120.951 120.300 -0.001 0.000 2.393 51 Y HA 0.276 4.765 4.550 -0.101 0.000 0.341 51 Y C 0.580 176.502 175.900 0.037 0.000 0.988 51 Y CA -0.419 57.690 58.100 0.016 0.000 1.078 51 Y CB 2.200 40.660 38.460 -0.000 0.000 1.203 51 Y HN 0.492 nan 8.280 nan 0.000 0.453 52 S N 1.425 117.250 115.700 0.209 0.000 2.562 52 S HA 0.331 4.739 4.470 -0.103 0.000 0.281 52 S C 0.923 175.607 174.600 0.139 0.000 1.333 52 S CA 0.052 58.378 58.200 0.211 0.000 1.052 52 S CB 0.619 63.968 63.200 0.249 0.000 0.884 52 S HN 0.860 nan 8.310 nan 0.000 0.506 53 A N 4.218 127.091 122.820 0.089 0.000 2.218 53 A HA 0.373 4.631 4.320 -0.103 0.000 0.209 53 A C -0.298 176.800 177.584 -0.812 0.000 1.168 53 A CA 0.382 52.248 52.037 -0.285 0.000 0.804 53 A CB -0.107 18.731 19.000 -0.269 0.000 0.834 53 A HN 0.806 nan 8.150 nan 0.000 0.482 54 Y N -1.501 118.821 120.300 0.035 0.000 2.655 54 Y HA 0.417 4.904 4.550 -0.104 0.000 0.336 54 Y C -1.041 174.726 175.900 -0.221 0.000 1.154 54 Y CA -1.823 56.157 58.100 -0.201 0.000 1.055 54 Y CB 0.817 39.032 38.460 -0.408 0.000 1.295 54 Y HN -0.049 nan 8.280 nan 0.000 0.465 55 D N 1.006 121.305 120.400 -0.168 0.000 2.351 55 D HA 0.255 4.833 4.640 -0.103 0.000 0.251 55 D C -1.221 174.844 176.300 -0.392 0.000 1.137 55 D CA 0.585 54.482 54.000 -0.173 0.000 0.879 55 D CB 0.347 41.069 40.800 -0.130 0.000 1.181 55 D HN 0.326 nan 8.370 nan 0.000 0.448 56 Y N -0.119 120.192 120.300 0.019 0.000 2.512 56 Y HA 0.379 4.869 4.550 -0.100 0.000 0.348 56 Y C 0.340 176.230 175.900 -0.016 0.000 0.990 56 Y CA -0.861 57.248 58.100 0.015 0.000 1.033 56 Y CB 2.203 40.689 38.460 0.044 0.000 1.259 56 Y HN 0.027 nan 8.280 nan 0.000 0.461 57 T N 4.319 118.962 114.554 0.149 0.000 2.791 57 T HA 0.550 4.839 4.350 -0.103 0.000 0.288 57 T C -0.540 174.227 174.700 0.113 0.000 0.999 57 T CA -0.486 61.663 62.100 0.081 0.000 0.952 57 T CB 0.141 69.028 68.868 0.031 0.000 0.938 57 T HN 0.347 nan 8.240 nan 0.000 0.444 58 I N 6.035 126.680 120.570 0.126 0.000 2.328 58 I HA 0.318 4.427 4.170 -0.103 0.000 0.287 58 I C -2.260 173.910 176.117 0.089 0.000 1.012 58 I CA -2.536 58.834 61.300 0.116 0.000 1.195 58 I CB 1.487 39.575 38.000 0.147 0.000 1.350 58 I HN 0.283 nan 8.210 nan 0.000 0.464 59 P HA 0.228 nan 4.420 nan 0.000 0.274 59 P C -2.546 174.771 177.300 0.028 0.000 1.256 59 P CA -1.554 61.570 63.100 0.041 0.000 0.795 59 P CB -0.315 31.400 31.700 0.025 0.000 1.038 60 P HA 0.022 nan 4.420 nan 0.000 0.265 60 P C 0.186 177.475 177.300 -0.019 0.000 1.193 60 P CA 0.727 63.833 63.100 0.009 0.000 0.765 60 P CB -0.216 31.496 31.700 0.020 0.000 0.823 61 M N -1.440 118.130 119.600 -0.049 0.000 2.653 61 M HA -0.217 4.201 4.480 -0.103 0.000 0.203 61 M C 0.062 176.316 176.300 -0.078 0.000 0.502 61 M CA 1.154 56.422 55.300 -0.053 0.000 0.601 61 M CB -2.479 30.108 32.600 -0.022 0.000 2.228 61 M HN 0.491 nan 8.290 nan 0.000 0.711 62 E N 1.137 121.279 120.200 -0.096 0.000 2.410 62 E HA 0.790 5.079 4.350 -0.103 0.000 0.269 62 E C -0.569 175.983 176.600 -0.080 0.000 0.937 62 E CA -0.787 55.569 56.400 -0.073 0.000 0.793 62 E CB 1.746 31.432 29.700 -0.024 0.000 1.314 62 E HN 0.334 nan 8.360 nan 0.000 0.447 63 K N 0.491 120.875 120.400 -0.027 0.000 2.340 63 K HA 0.952 5.210 4.320 -0.103 0.000 0.244 63 K C -1.309 175.308 176.600 0.028 0.000 0.973 63 K CA -1.234 55.091 56.287 0.063 0.000 0.828 63 K CB 2.137 34.733 32.500 0.160 0.000 1.226 63 K HN 0.408 nan 8.250 nan 0.000 0.437 64 A N 1.106 123.923 122.820 -0.006 0.000 2.549 64 A HA 0.494 4.752 4.320 -0.103 0.000 0.297 64 A C -1.311 176.184 177.584 -0.148 0.000 1.061 64 A CA -0.879 51.115 52.037 -0.072 0.000 0.690 64 A CB 1.845 20.780 19.000 -0.109 0.000 1.287 64 A HN 0.391 nan 8.150 nan 0.000 0.402 65 V N 2.128 121.949 119.914 -0.154 0.000 2.385 65 V HA 0.308 4.366 4.120 -0.103 0.000 0.269 65 V C -0.052 175.822 176.094 -0.367 0.000 1.043 65 V CA -0.367 61.827 62.300 -0.177 0.000 0.906 65 V CB 1.094 32.874 31.823 -0.072 0.000 0.995 65 V HN 0.587 nan 8.190 nan 0.000 0.467 66 V N 6.747 126.418 119.914 -0.405 0.000 2.348 66 V HA 0.316 4.374 4.120 -0.103 0.000 0.270 66 V C 0.455 176.498 176.094 -0.085 0.000 1.037 66 V CA -0.826 61.142 62.300 -0.554 0.000 0.872 66 V CB 1.084 32.670 31.823 -0.395 0.000 1.002 66 V HN 0.708 nan 8.190 nan 0.000 0.464 67 K N 2.950 123.452 120.400 0.170 0.000 2.218 67 K HA 0.295 4.553 4.320 -0.103 0.000 0.276 67 K C 1.199 177.986 176.600 0.311 0.000 1.022 67 K CA -0.002 56.447 56.287 0.270 0.000 0.946 67 K CB 1.568 34.284 32.500 0.359 0.000 1.000 67 K HN 0.815 nan 8.250 nan 0.000 0.468 68 T N -2.622 112.063 114.554 0.217 0.000 3.037 68 T HA -0.002 4.287 4.350 -0.103 0.000 0.251 68 T C 0.014 174.821 174.700 0.177 0.000 1.079 68 T CA -0.051 62.157 62.100 0.181 0.000 1.067 68 T CB -0.010 68.936 68.868 0.131 0.000 0.948 68 T HN 0.530 nan 8.240 nan 0.000 0.496 69 D N 1.360 121.890 120.400 0.217 0.000 2.837 69 D HA -0.132 4.446 4.640 -0.103 0.000 0.230 69 D C -0.048 176.343 176.300 0.153 0.000 1.152 69 D CA 1.078 55.195 54.000 0.195 0.000 0.736 69 D CB -1.854 39.070 40.800 0.206 0.000 1.084 69 D HN 0.879 nan 8.370 nan 0.000 0.429 70 I N -2.464 118.197 120.570 0.151 0.000 2.693 70 I HA 0.553 4.661 4.170 -0.103 0.000 0.303 70 I C 0.026 176.228 176.117 0.142 0.000 1.025 70 I CA -1.027 60.373 61.300 0.167 0.000 1.086 70 I CB 1.811 39.913 38.000 0.171 0.000 1.268 70 I HN -0.111 nan 8.210 nan 0.000 0.440 71 Q N 5.824 125.703 119.800 0.131 0.000 2.306 71 Q HA 0.769 5.048 4.340 -0.103 0.000 0.265 71 Q C -0.901 175.172 176.000 0.122 0.000 1.022 71 Q CA -0.925 54.920 55.803 0.070 0.000 0.853 71 Q CB 2.739 31.466 28.738 -0.018 0.000 1.327 71 Q HN 0.850 nan 8.270 nan 0.000 0.449 72 I N -2.143 118.487 120.570 0.100 0.000 2.846 72 I HA 0.905 5.013 4.170 -0.103 0.000 0.307 72 I C -1.194 174.968 176.117 0.075 0.000 1.053 72 I CA -1.425 59.947 61.300 0.120 0.000 1.050 72 I CB 2.350 40.422 38.000 0.119 0.000 1.239 72 I HN 0.720 nan 8.210 nan 0.000 0.439 73 A N 5.857 128.716 122.820 0.066 0.000 2.323 73 A HA 0.682 4.941 4.320 -0.103 0.000 0.305 73 A C -0.610 177.005 177.584 0.053 0.000 1.275 73 A CA -0.503 51.563 52.037 0.049 0.000 0.804 73 A CB 0.497 19.510 19.000 0.022 0.000 1.152 73 A HN 0.739 nan 8.150 nan 0.000 0.487 74 L N 3.553 124.818 121.223 0.069 0.000 2.439 74 L HA 0.297 4.576 4.340 -0.103 0.000 0.269 74 L C -1.645 175.259 176.870 0.058 0.000 1.179 74 L CA -1.445 53.434 54.840 0.066 0.000 0.828 74 L CB 0.486 42.601 42.059 0.094 0.000 1.106 74 L HN 0.467 nan 8.230 nan 0.000 0.467 75 P HA 0.014 nan 4.420 nan 0.000 0.270 75 P C -0.520 176.821 177.300 0.068 0.000 1.223 75 P CA -0.387 62.743 63.100 0.050 0.000 0.785 75 P CB 0.690 32.417 31.700 0.046 0.000 0.923 76 S N 0.074 115.809 115.700 0.058 0.000 2.562 76 S HA 0.399 4.807 4.470 -0.103 0.000 0.281 76 S C 1.280 175.947 174.600 0.111 0.000 1.333 76 S CA 0.957 59.197 58.200 0.067 0.000 1.052 76 S CB -1.052 62.171 63.200 0.037 0.000 0.884 76 S HN 0.891 nan 8.310 nan 0.000 0.506 77 G N 1.911 110.827 108.800 0.193 0.000 2.141 77 G HA2 -0.214 3.684 3.960 -0.103 0.000 0.231 77 G HA3 -0.214 3.684 3.960 -0.103 0.000 0.231 77 G C 0.253 175.291 174.900 0.230 0.000 0.984 77 G CA 0.057 45.317 45.100 0.268 0.000 0.660 77 G HN 1.723 nan 8.290 nan 0.000 0.525 78 C N -1.471 117.972 119.300 0.240 0.000 3.291 78 C HA 0.959 5.357 4.460 -0.103 0.000 0.316 78 C C -0.143 174.998 174.990 0.252 0.000 1.391 78 C CA -1.201 57.910 59.018 0.156 0.000 1.394 78 C CB 1.071 28.835 27.740 0.040 0.000 1.744 78 C HN 1.441 nan 8.230 nan 0.000 0.461 79 Y N 0.277 120.610 120.300 0.055 0.000 2.631 79 Y HA 0.840 5.359 4.550 -0.052 0.000 0.328 79 Y C 0.098 176.025 175.900 0.046 0.000 1.118 79 Y CA -0.566 57.574 58.100 0.067 0.000 1.206 79 Y CB 1.055 39.536 38.460 0.034 0.000 1.337 79 Y HN 1.102 nan 8.280 nan 0.000 0.515 80 G N 1.707 110.495 108.800 -0.020 0.000 2.384 80 G HA2 0.462 4.361 3.960 -0.103 0.000 0.316 80 G HA3 0.462 4.361 3.960 -0.103 0.000 0.316 80 G C -1.409 173.405 174.900 -0.143 0.000 1.160 80 G CA -1.104 43.911 45.100 -0.141 0.000 0.936 80 G HN 0.778 nan 8.290 nan 0.000 0.455 81 R N 2.658 122.961 120.500 -0.328 0.000 2.265 81 R HA 0.436 4.714 4.340 -0.103 0.000 0.319 81 R C -0.655 175.612 176.300 -0.056 0.000 1.006 81 R CA -0.486 55.545 56.100 -0.115 0.000 0.880 81 R CB 1.233 31.430 30.300 -0.172 0.000 1.077 81 R HN 0.278 nan 8.270 nan 0.000 0.454 82 V N 4.593 124.501 119.914 -0.011 0.000 2.385 82 V HA 0.474 4.533 4.120 -0.103 0.000 0.269 82 V C 0.127 176.193 176.094 -0.046 0.000 1.043 82 V CA -0.213 62.066 62.300 -0.034 0.000 0.906 82 V CB 0.841 32.639 31.823 -0.041 0.000 0.995 82 V HN 0.927 nan 8.190 nan 0.000 0.467 83 A N 7.780 130.568 122.820 -0.053 0.000 2.386 83 A HA 0.996 5.254 4.320 -0.103 0.000 0.308 83 A C -2.925 174.622 177.584 -0.060 0.000 1.128 83 A CA -2.046 49.960 52.037 -0.052 0.000 0.789 83 A CB 1.842 20.814 19.000 -0.046 0.000 1.325 83 A HN 0.596 nan 8.150 nan 0.000 0.437 84 P HA 0.321 nan 4.420 nan 0.000 0.274 84 P C -0.729 176.541 177.300 -0.049 0.000 1.231 84 P CA -0.234 62.832 63.100 -0.055 0.000 0.790 84 P CB 0.483 32.163 31.700 -0.034 0.000 0.951 85 R N 1.213 121.682 120.500 -0.050 0.000 2.340 85 R HA 0.199 4.478 4.340 -0.103 0.000 0.300 85 R C 1.252 177.536 176.300 -0.027 0.000 1.069 85 R CA -0.031 56.044 56.100 -0.041 0.000 0.984 85 R CB 0.239 30.517 30.300 -0.037 0.000 1.003 85 R HN 0.492 nan 8.270 nan 0.000 0.459 86 S N 1.931 117.615 115.700 -0.027 0.000 2.368 86 S HA -0.126 4.283 4.470 -0.103 0.000 0.225 86 S C 1.931 176.519 174.600 -0.019 0.000 1.030 86 S CA 1.463 59.649 58.200 -0.024 0.000 0.999 86 S CB -0.082 63.101 63.200 -0.028 0.000 0.844 86 S HN 0.923 nan 8.310 nan 0.000 0.459 87 G N 1.593 110.388 108.800 -0.008 0.000 2.408 87 G HA2 -0.083 3.816 3.960 -0.103 0.000 0.217 87 G HA3 -0.083 3.816 3.960 -0.103 0.000 0.217 87 G C 1.301 176.214 174.900 0.021 0.000 1.150 87 G CA 0.396 45.496 45.100 -0.001 0.000 0.776 87 G HN 0.423 nan 8.290 nan 0.000 0.542 88 L N 0.460 121.714 121.223 0.052 0.000 2.141 88 L HA -0.028 4.250 4.340 -0.103 0.000 0.209 88 L C 3.349 180.235 176.870 0.027 0.000 1.094 88 L CA 0.898 55.791 54.840 0.088 0.000 0.763 88 L CB -0.382 41.683 42.059 0.011 0.000 0.908 88 L HN 0.323 nan 8.230 nan 0.000 0.437 89 A N 0.147 122.970 122.820 0.005 0.000 1.855 89 A HA -0.087 4.171 4.320 -0.103 0.000 0.215 89 A C 2.517 180.087 177.584 -0.024 0.000 1.191 89 A CA 1.573 53.623 52.037 0.023 0.000 0.613 89 A CB -0.626 18.385 19.000 0.019 0.000 0.829 89 A HN 0.362 nan 8.150 nan 0.000 0.442 90 A N -0.449 122.337 122.820 -0.057 0.000 1.929 90 A HA -0.073 4.185 4.320 -0.103 0.000 0.216 90 A C 2.106 179.608 177.584 -0.137 0.000 1.176 90 A CA 1.701 53.676 52.037 -0.103 0.000 0.628 90 A CB -0.278 18.671 19.000 -0.086 0.000 0.816 90 A HN 0.538 nan 8.150 nan 0.000 0.444 91 K N -1.732 118.563 120.400 -0.175 0.000 2.166 91 K HA 0.058 4.317 4.320 -0.103 0.000 0.201 91 K C 1.085 177.431 176.600 -0.424 0.000 1.052 91 K CA 1.026 57.096 56.287 -0.361 0.000 0.969 91 K CB 0.023 32.175 32.500 -0.579 0.000 0.761 91 K HN 0.529 nan 8.250 nan 0.000 0.459 92 H N -1.513 117.591 119.070 0.058 0.000 2.893 92 H HA 0.144 4.638 4.556 -0.104 0.000 0.270 92 H C -0.410 175.013 175.328 0.159 0.000 1.095 92 H CA -0.226 55.879 56.048 0.095 0.000 1.186 92 H CB 0.656 30.448 29.762 0.050 0.000 1.562 92 H HN 0.034 nan 8.280 nan 0.000 0.536 93 F N 1.194 121.169 119.950 0.042 0.000 3.058 93 F HA -0.213 4.251 4.527 -0.105 0.000 0.295 93 F C -0.783 175.038 175.800 0.035 0.000 0.875 93 F CA -0.335 57.711 58.000 0.076 0.000 1.150 93 F CB -1.475 37.599 39.000 0.124 0.000 1.175 93 F HN -0.028 nan 8.300 nan 0.000 0.599 94 I N 0.835 121.476 120.570 0.118 0.000 2.392 94 I HA 0.376 4.485 4.170 -0.103 0.000 0.295 94 I C 0.471 176.588 176.117 0.000 0.000 0.985 94 I CA -0.258 60.971 61.300 -0.120 0.000 1.221 94 I CB 1.483 39.239 38.000 -0.407 0.000 1.366 94 I HN 0.066 nan 8.210 nan 0.000 0.467 95 D N 4.125 124.506 120.400 -0.032 0.000 2.493 95 D HA 0.602 5.181 4.640 -0.103 0.000 0.239 95 D C -1.275 174.888 176.300 -0.228 0.000 1.049 95 D CA -0.319 53.692 54.000 0.019 0.000 1.008 95 D CB 2.491 43.503 40.800 0.354 0.000 1.398 95 D HN 0.112 nan 8.370 nan 0.000 0.513 96 V N 1.176 120.938 119.914 -0.253 0.000 2.459 96 V HA 0.779 4.837 4.120 -0.103 0.000 0.295 96 V C 0.944 176.701 176.094 -0.562 0.000 1.029 96 V CA -0.541 61.514 62.300 -0.410 0.000 0.874 96 V CB 1.263 32.955 31.823 -0.219 0.000 0.985 96 V HN 0.619 nan 8.190 nan 0.000 0.438 97 G N 2.111 110.331 108.800 -0.966 0.000 2.531 97 G HA2 0.695 4.593 3.960 -0.103 0.000 0.313 97 G HA3 0.695 4.593 3.960 -0.103 0.000 0.313 97 G C 0.478 175.193 174.900 -0.309 0.000 1.238 97 G CA 0.333 44.950 45.100 -0.805 0.000 0.994 97 G HN 1.499 nan 8.290 nan 0.000 0.493 98 A N -0.974 121.782 122.820 -0.107 0.000 5.236 98 A HA 0.205 4.463 4.320 -0.103 0.000 0.326 98 A C 2.423 179.973 177.584 -0.056 0.000 1.825 98 A CA 3.576 55.578 52.037 -0.057 0.000 0.710 98 A CB -1.415 17.543 19.000 -0.071 0.000 1.383 98 A HN 2.912 nan 8.150 nan 0.000 0.386 99 G N -4.204 104.560 108.800 -0.060 0.000 2.213 99 G HA2 0.081 3.979 3.960 -0.103 0.000 0.226 99 G HA3 0.081 3.979 3.960 -0.103 0.000 0.226 99 G C 0.463 175.398 174.900 0.060 0.000 0.992 99 G CA 0.699 45.787 45.100 -0.020 0.000 0.632 99 G HN 2.001 nan 8.290 nan 0.000 0.511 100 V N 2.706 122.643 119.914 0.037 0.000 2.339 100 V HA 0.487 4.545 4.120 -0.103 0.000 0.261 100 V C 0.626 176.752 176.094 0.054 0.000 1.058 100 V CA -0.269 62.085 62.300 0.090 0.000 0.897 100 V CB 0.964 32.726 31.823 -0.102 0.000 1.052 100 V HN 0.329 nan 8.190 nan 0.000 0.480 101 I N 4.375 125.044 120.570 0.166 0.000 2.304 101 I HA 0.291 4.399 4.170 -0.103 0.000 0.291 101 I C 0.213 176.443 176.117 0.189 0.000 1.018 101 I CA -0.475 60.869 61.300 0.073 0.000 1.260 101 I CB 0.986 39.044 38.000 0.098 0.000 1.390 101 I HN 0.477 nan 8.210 nan 0.000 0.475 102 D N 5.585 126.061 120.400 0.127 0.000 2.399 102 D HA -0.045 4.533 4.640 -0.103 0.000 0.241 102 D C 1.096 177.537 176.300 0.235 0.000 1.133 102 D CA 0.105 54.216 54.000 0.185 0.000 0.890 102 D CB 1.127 42.013 40.800 0.143 0.000 1.201 102 D HN 0.575 nan 8.370 nan 0.000 0.432 103 E N 0.621 120.969 120.200 0.247 0.000 2.171 103 E HA -0.227 4.061 4.350 -0.103 0.000 0.197 103 E C 0.444 177.134 176.600 0.150 0.000 0.997 103 E CA 1.112 57.635 56.400 0.204 0.000 0.810 103 E CB 0.240 30.069 29.700 0.215 0.000 0.738 103 E HN 0.436 nan 8.360 nan 0.000 0.467 104 D N -0.988 119.498 120.400 0.143 0.000 2.358 104 D HA -0.096 4.483 4.640 -0.103 0.000 0.224 104 D C -0.194 176.195 176.300 0.148 0.000 1.123 104 D CA -0.398 53.667 54.000 0.108 0.000 0.833 104 D CB -0.706 40.135 40.800 0.069 0.000 0.946 104 D HN 0.131 nan 8.370 nan 0.000 0.505 105 Y N 1.644 121.979 120.300 0.059 0.000 2.335 105 Y HA 0.355 4.843 4.550 -0.102 0.000 0.331 105 Y C 0.632 176.561 175.900 0.049 0.000 1.094 105 Y CA -0.472 57.661 58.100 0.054 0.000 1.253 105 Y CB 0.828 39.326 38.460 0.062 0.000 1.203 105 Y HN -0.235 nan 8.280 nan 0.000 0.508 106 R N 4.250 124.405 120.500 -0.574 0.000 2.600 106 R HA 0.260 4.539 4.340 -0.103 0.000 0.392 106 R C 0.421 176.350 176.300 -0.618 0.000 1.032 106 R CA 0.243 56.076 56.100 -0.445 0.000 1.139 106 R CB 0.515 30.699 30.300 -0.194 0.000 1.400 106 R HN 0.876 nan 8.270 nan 0.000 0.566 107 G N 0.664 108.666 108.800 -1.330 0.000 2.563 107 G HA2 -0.001 3.897 3.960 -0.103 0.000 0.283 107 G HA3 -0.001 3.897 3.960 -0.103 0.000 0.283 107 G C -0.122 174.597 174.900 -0.302 0.000 1.309 107 G CA -0.385 44.273 45.100 -0.737 0.000 1.022 107 G HN 0.070 nan 8.290 nan 0.000 0.501 108 N N -0.543 118.182 118.700 0.042 0.000 2.475 108 N HA 0.066 4.745 4.740 -0.103 0.000 0.267 108 N C 0.009 175.696 175.510 0.295 0.000 1.169 108 N CA -0.202 52.942 53.050 0.155 0.000 0.947 108 N CB 1.041 39.618 38.487 0.150 0.000 1.061 108 N HN 0.059 nan 8.380 nan 0.000 0.466 109 V N 2.786 122.856 119.914 0.259 0.000 2.470 109 V HA 0.360 4.418 4.120 -0.103 0.000 0.276 109 V C 1.182 177.367 176.094 0.151 0.000 1.040 109 V CA -0.410 62.039 62.300 0.248 0.000 1.008 109 V CB 0.591 32.526 31.823 0.187 0.000 0.990 109 V HN 0.712 nan 8.190 nan 0.000 0.477 110 G N 3.842 112.701 108.800 0.099 0.000 2.379 110 G HA2 0.580 4.478 3.960 -0.103 0.000 0.327 110 G HA3 0.580 4.478 3.960 -0.103 0.000 0.327 110 G C -0.989 173.897 174.900 -0.022 0.000 1.145 110 G CA -0.455 44.667 45.100 0.037 0.000 0.905 110 G HN 0.533 nan 8.290 nan 0.000 0.466 111 V N 2.460 122.341 119.914 -0.055 0.000 2.370 111 V HA 0.234 4.292 4.120 -0.103 0.000 0.283 111 V C 0.100 176.100 176.094 -0.157 0.000 1.023 111 V CA -0.661 61.578 62.300 -0.102 0.000 0.857 111 V CB 1.542 33.311 31.823 -0.090 0.000 0.985 111 V HN 0.507 nan 8.190 nan 0.000 0.443 112 V N 7.284 127.080 119.914 -0.196 0.000 2.372 112 V HA 0.308 4.366 4.120 -0.103 0.000 0.261 112 V C 0.138 175.993 176.094 -0.400 0.000 1.055 112 V CA -0.095 62.057 62.300 -0.247 0.000 0.930 112 V CB 0.672 32.352 31.823 -0.239 0.000 1.031 112 V HN 0.585 nan 8.190 nan 0.000 0.479 113 L N 5.480 126.532 121.223 -0.284 0.000 2.322 113 L HA 0.603 4.882 4.340 -0.103 0.000 0.279 113 L C -0.780 176.000 176.870 -0.150 0.000 1.036 113 L CA -0.404 54.261 54.840 -0.291 0.000 0.807 113 L CB 1.488 43.446 42.059 -0.170 0.000 1.226 113 L HN 0.402 nan 8.230 nan 0.000 0.433 114 F N 1.424 121.168 119.950 -0.343 0.000 2.444 114 F HA 0.312 4.780 4.527 -0.097 0.000 0.342 114 F C 0.325 175.700 175.800 -0.708 0.000 1.121 114 F CA -1.514 56.124 58.000 -0.603 0.000 0.997 114 F CB 1.124 39.539 39.000 -0.975 0.000 1.130 114 F HN 0.340 nan 8.300 nan 0.000 0.454 115 N N 3.077 121.545 118.700 -0.387 0.000 2.609 115 N HA 0.226 4.904 4.740 -0.103 0.000 0.234 115 N C -0.328 174.962 175.510 -0.367 0.000 1.001 115 N CA -0.321 52.541 53.050 -0.313 0.000 0.926 115 N CB 0.076 38.506 38.487 -0.095 0.000 1.130 115 N HN 0.289 nan 8.380 nan 0.000 0.510 116 F N 0.608 120.359 119.950 -0.331 0.000 2.765 116 F HA 0.380 4.843 4.527 -0.107 0.000 0.302 116 F C 1.831 177.186 175.800 -0.741 0.000 1.111 116 F CA -0.397 57.197 58.000 -0.676 0.000 1.359 116 F CB -0.319 37.951 39.000 -1.216 0.000 1.097 116 F HN 0.381 nan 8.300 nan 0.000 0.577 117 G N 0.054 108.741 108.800 -0.189 0.000 2.616 117 G HA2 0.152 4.050 3.960 -0.103 0.000 0.268 117 G HA3 0.152 4.050 3.960 -0.103 0.000 0.268 117 G C 0.814 175.742 174.900 0.047 0.000 1.213 117 G CA -0.446 44.686 45.100 0.052 0.000 0.926 117 G HN 0.195 nan 8.290 nan 0.000 0.523 118 K N -0.580 119.882 120.400 0.103 0.000 2.361 118 K HA 0.096 4.354 4.320 -0.103 0.000 0.196 118 K C 0.572 177.216 176.600 0.074 0.000 1.039 118 K CA 0.646 56.978 56.287 0.075 0.000 1.001 118 K CB 0.296 32.847 32.500 0.085 0.000 0.795 118 K HN 0.535 nan 8.250 nan 0.000 0.495 119 E N 1.190 121.450 120.200 0.100 0.000 2.235 119 E HA 0.120 4.408 4.350 -0.103 0.000 0.265 119 E C -0.981 175.685 176.600 0.110 0.000 0.940 119 E CA -0.903 55.554 56.400 0.096 0.000 0.819 119 E CB 1.392 31.157 29.700 0.108 0.000 1.206 119 E HN 0.039 nan 8.360 nan 0.000 0.409 120 K N 1.125 121.577 120.400 0.086 0.000 2.440 120 K HA 0.093 4.352 4.320 -0.103 0.000 0.270 120 K C -0.850 175.836 176.600 0.144 0.000 0.980 120 K CA 0.017 56.360 56.287 0.093 0.000 0.953 120 K CB 0.501 33.031 32.500 0.050 0.000 0.925 120 K HN 0.376 nan 8.250 nan 0.000 0.497 121 F N 1.532 121.476 119.950 -0.010 0.000 2.467 121 F HA 0.273 4.740 4.527 -0.101 0.000 0.336 121 F C -0.826 174.963 175.800 -0.019 0.000 1.123 121 F CA -0.883 57.095 58.000 -0.036 0.000 0.964 121 F CB 1.610 40.587 39.000 -0.037 0.000 1.136 121 F HN 0.536 nan 8.300 nan 0.000 0.447 122 E N 5.353 125.113 120.200 -0.733 0.000 2.174 122 E HA 0.362 4.651 4.350 -0.103 0.000 0.282 122 E C -0.927 175.269 176.600 -0.672 0.000 0.992 122 E CA -0.500 55.607 56.400 -0.488 0.000 0.803 122 E CB 2.215 31.715 29.700 -0.333 0.000 1.090 122 E HN 0.374 nan 8.360 nan 0.000 0.396 123 V N 4.052 123.812 119.914 -0.257 0.000 2.472 123 V HA 0.283 4.342 4.120 -0.103 0.000 0.290 123 V C 0.271 176.354 176.094 -0.017 0.000 1.037 123 V CA -0.732 61.524 62.300 -0.073 0.000 0.908 123 V CB 1.491 33.431 31.823 0.195 0.000 0.985 123 V HN 0.399 nan 8.190 nan 0.000 0.454 124 K N 2.893 123.281 120.400 -0.020 0.000 2.208 124 K HA 0.418 4.677 4.320 -0.103 0.000 0.247 124 K C -0.168 176.448 176.600 0.026 0.000 0.953 124 K CA -1.052 55.226 56.287 -0.015 0.000 0.837 124 K CB 1.600 34.080 32.500 -0.034 0.000 1.131 124 K HN 0.525 nan 8.250 nan 0.000 0.431 125 K N 0.654 121.049 120.400 -0.010 0.000 2.524 125 K HA -0.055 4.204 4.320 -0.103 0.000 0.279 125 K C 0.639 177.252 176.600 0.022 0.000 0.993 125 K CA 1.643 57.917 56.287 -0.022 0.000 1.030 125 K CB -0.058 32.371 32.500 -0.119 0.000 0.891 125 K HN 0.805 nan 8.250 nan 0.000 0.488 126 G N 3.440 112.284 108.800 0.074 0.000 2.199 126 G HA2 -0.208 3.691 3.960 -0.103 0.000 0.254 126 G HA3 -0.208 3.691 3.960 -0.103 0.000 0.254 126 G C -0.300 174.762 174.900 0.269 0.000 0.982 126 G CA 0.310 45.494 45.100 0.141 0.000 0.632 126 G HN 0.703 nan 8.290 nan 0.000 0.529 127 D N 0.757 121.260 120.400 0.173 0.000 2.382 127 D HA 0.403 4.982 4.640 -0.103 0.000 0.245 127 D C 1.009 177.352 176.300 0.072 0.000 1.120 127 D CA -0.046 54.027 54.000 0.121 0.000 0.890 127 D CB 0.535 41.379 40.800 0.075 0.000 1.201 127 D HN 0.351 nan 8.370 nan 0.000 0.433 128 R N 2.053 122.512 120.500 -0.069 0.000 2.298 128 R HA 0.169 4.447 4.340 -0.103 0.000 0.310 128 R C 0.906 177.146 176.300 -0.100 0.000 1.068 128 R CA -0.193 55.737 56.100 -0.284 0.000 0.957 128 R CB 0.860 30.937 30.300 -0.371 0.000 1.003 128 R HN 0.470 nan 8.270 nan 0.000 0.454 129 I N -1.613 118.903 120.570 -0.090 0.000 4.338 129 I HA 0.428 4.536 4.170 -0.103 0.000 0.329 129 I C -0.074 176.010 176.117 -0.056 0.000 1.378 129 I CA 0.014 61.304 61.300 -0.016 0.000 1.170 129 I CB -0.051 37.975 38.000 0.043 0.000 1.206 129 I HN 0.482 nan 8.210 nan 0.000 0.432 130 A N 1.669 124.436 122.820 -0.089 0.000 2.511 130 A HA 0.715 4.974 4.320 -0.103 0.000 0.293 130 A C -1.539 175.990 177.584 -0.091 0.000 1.098 130 A CA -0.466 51.521 52.037 -0.084 0.000 0.643 130 A CB 1.138 20.091 19.000 -0.077 0.000 1.302 130 A HN 0.408 nan 8.150 nan 0.000 0.446 131 Q N -0.395 119.363 119.800 -0.071 0.000 2.451 131 Q HA 0.806 5.084 4.340 -0.103 0.000 0.281 131 Q C -1.711 174.270 176.000 -0.032 0.000 1.099 131 Q CA -0.892 54.877 55.803 -0.056 0.000 0.806 131 Q CB 2.099 30.798 28.738 -0.065 0.000 1.419 131 Q HN 1.014 nan 8.270 nan 0.000 0.427 132 L N 2.193 123.420 121.223 0.006 0.000 2.319 132 L HA 0.581 4.859 4.340 -0.103 0.000 0.281 132 L C -1.673 175.206 176.870 0.015 0.000 1.005 132 L CA -0.518 54.327 54.840 0.009 0.000 0.828 132 L CB 1.355 43.435 42.059 0.035 0.000 1.227 132 L HN 0.739 nan 8.230 nan 0.000 0.415 133 I N 4.530 125.067 120.570 -0.055 0.000 2.404 133 I HA 0.277 4.385 4.170 -0.103 0.000 0.293 133 I C -0.450 175.580 176.117 -0.145 0.000 0.992 133 I CA -0.597 60.655 61.300 -0.080 0.000 1.149 133 I CB 1.663 39.596 38.000 -0.113 0.000 1.315 133 I HN 0.561 nan 8.210 nan 0.000 0.446 134 C N 5.664 124.911 119.300 -0.087 0.000 2.210 134 C HA 0.157 4.556 4.460 -0.103 0.000 0.377 134 C C 0.638 175.533 174.990 -0.159 0.000 1.037 134 C CA -0.553 58.399 59.018 -0.110 0.000 1.405 134 C CB -1.706 26.024 27.740 -0.017 0.000 1.802 134 C HN 0.614 nan 8.230 nan 0.000 0.495 135 E N 2.604 122.614 120.200 -0.317 0.000 2.194 135 E HA 0.186 4.474 4.350 -0.103 0.000 0.284 135 E C -0.022 176.504 176.600 -0.124 0.000 1.035 135 E CA -0.163 56.084 56.400 -0.255 0.000 0.836 135 E CB 1.042 30.512 29.700 -0.383 0.000 1.070 135 E HN 0.597 nan 8.360 nan 0.000 0.401 136 R N 2.980 123.431 120.500 -0.082 0.000 2.491 136 R HA 0.343 4.622 4.340 -0.103 0.000 0.283 136 R C 0.342 176.571 176.300 -0.118 0.000 1.072 136 R CA 0.167 56.224 56.100 -0.072 0.000 1.048 136 R CB 0.157 30.403 30.300 -0.091 0.000 0.983 136 R HN 0.513 nan 8.270 nan 0.000 0.450 137 I N -1.758 118.731 120.570 -0.135 0.000 2.994 137 I HA 0.491 4.599 4.170 -0.103 0.000 0.306 137 I C -0.955 175.010 176.117 -0.253 0.000 1.195 137 I CA -1.275 59.882 61.300 -0.238 0.000 1.001 137 I CB 1.535 39.412 38.000 -0.205 0.000 1.244 137 I HN 0.163 nan 8.210 nan 0.000 0.437 138 F N 2.101 121.965 119.950 -0.143 0.000 2.371 138 F HA 0.444 4.933 4.527 -0.062 0.000 0.329 138 F C -0.433 175.210 175.800 -0.262 0.000 1.107 138 F CA -0.390 57.554 58.000 -0.093 0.000 1.137 138 F CB 0.636 39.617 39.000 -0.032 0.000 1.214 138 F HN 0.289 nan 8.300 nan 0.000 0.536 139 Y N 2.095 122.538 120.300 0.237 0.000 2.915 139 Y HA 0.334 4.834 4.550 -0.083 0.000 0.350 139 Y C -1.873 174.073 175.900 0.078 0.000 1.061 139 Y CA -2.087 56.088 58.100 0.125 0.000 1.179 139 Y CB -0.547 37.971 38.460 0.096 0.000 1.180 139 Y HN 0.318 nan 8.280 nan 0.000 0.605 140 P HA 0.206 nan 4.420 nan 0.000 0.277 140 P C -0.262 177.073 177.300 0.058 0.000 1.240 140 P CA -0.408 62.726 63.100 0.057 0.000 0.798 140 P CB 1.477 33.184 31.700 0.012 0.000 0.979 141 E N 0.750 120.967 120.200 0.029 0.000 2.349 141 E HA 0.320 4.609 4.350 -0.103 0.000 0.265 141 E C -0.139 176.468 176.600 0.012 0.000 1.064 141 E CA -0.520 55.894 56.400 0.023 0.000 0.886 141 E CB 1.242 30.948 29.700 0.010 0.000 1.036 141 E HN 0.446 nan 8.360 nan 0.000 0.413 142 I N 0.819 121.397 120.570 0.013 0.000 2.493 142 I HA 0.216 4.324 4.170 -0.103 0.000 0.298 142 I C -0.477 175.641 176.117 0.003 0.000 0.998 142 I CA -0.520 60.784 61.300 0.007 0.000 1.137 142 I CB 1.282 39.288 38.000 0.011 0.000 1.310 142 I HN 0.430 nan 8.210 nan 0.000 0.445 143 E N 6.497 126.697 120.200 -0.000 0.000 2.275 143 E HA 0.255 4.543 4.350 -0.103 0.000 0.270 143 E C -1.470 175.129 176.600 -0.001 0.000 0.882 143 E CA -0.698 55.701 56.400 -0.002 0.000 0.758 143 E CB 1.690 31.386 29.700 -0.005 0.000 1.195 143 E HN 0.636 nan 8.360 nan 0.000 0.419 144 E N 3.641 123.840 120.200 -0.000 0.000 2.227 144 E HA 0.372 4.660 4.350 -0.103 0.000 0.282 144 E C -0.717 175.882 176.600 -0.001 0.000 1.015 144 E CA -0.757 55.643 56.400 -0.000 0.000 0.823 144 E CB 1.278 30.978 29.700 0.001 0.000 1.081 144 E HN 0.370 nan 8.360 nan 0.000 0.396 145 V N 1.662 121.575 119.914 -0.002 0.000 3.046 145 V HA 0.295 4.354 4.120 -0.103 0.000 0.316 145 V C 0.888 176.981 176.094 -0.001 0.000 1.104 145 V CA -0.788 61.511 62.300 -0.002 0.000 1.006 145 V CB 1.881 33.702 31.823 -0.003 0.000 1.058 145 V HN 0.702 nan 8.190 nan 0.000 0.440 146 Q N 1.108 120.907 119.800 -0.001 0.000 2.084 146 Q HA 0.194 4.472 4.340 -0.103 0.000 0.202 146 Q C 0.774 176.774 176.000 -0.001 0.000 0.978 146 Q CA 1.954 57.757 55.803 -0.001 0.000 0.844 146 Q CB -0.076 28.661 28.738 -0.001 0.000 0.898 146 Q HN 1.226 nan 8.270 nan 0.000 0.426 147 A N -0.800 122.020 122.820 -0.001 0.000 2.605 147 A HA 0.559 4.817 4.320 -0.103 0.000 0.294 147 A C -1.023 176.560 177.584 -0.001 0.000 1.062 147 A CA -0.756 51.281 52.037 -0.001 0.000 0.682 147 A CB 0.503 19.503 19.000 -0.001 0.000 1.278 147 A HN 0.106 nan 8.150 nan 0.000 0.410 148 L N 0.000 121.222 121.223 -0.001 0.000 2.949 148 L HA 0.000 4.278 4.340 -0.103 0.000 0.249 148 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 148 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502