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 3pu2_1_G DATA FIRST_RESID 18 DATA SEQUENCE QIGPGSATRL EFRRHFAATP EQLWAALTSP ALLPAWLFAR GWPXTECVFE DATA SEQUENCE PHKGGLIRQV WTGPEGRTRG LTGRVILAEP PHRLIHSELY DXXXXXGETL DATA SEQUENCE VTLQLLPVEG GTELAXAVDY ATPEARDAVA ASAXATEXEE AYRHLDVXLA DATA SEQUENCE ALEH 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 18 Q HA 0.000 nan 4.340 nan 0.000 0.214 18 Q C 0.000 176.055 176.000 0.091 0.000 1.003 18 Q CA 0.000 55.841 55.803 0.064 0.000 1.022 18 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 19 I N 1.918 122.529 120.570 0.068 0.000 2.471 19 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 19 I C 1.169 177.247 176.117 -0.066 0.000 1.079 19 I CA 0.505 61.803 61.300 -0.003 0.000 1.398 19 I CB 0.308 38.308 38.000 -0.001 0.000 1.403 19 I HN 0.677 nan 8.210 nan 0.000 0.530 20 G N 7.443 116.158 108.800 -0.142 0.000 2.547 20 G HA2 0.483 4.443 3.960 -0.000 0.000 0.291 20 G HA3 0.483 4.443 3.960 -0.000 0.000 0.291 20 G C -1.209 173.625 174.900 -0.110 0.000 1.211 20 G CA -0.741 44.297 45.100 -0.104 0.000 0.950 20 G HN 0.484 nan 8.290 nan 0.000 0.504 21 P HA -0.016 nan 4.420 nan 0.000 0.214 21 P C 1.376 178.633 177.300 -0.073 0.000 1.163 21 P CA 1.640 64.704 63.100 -0.062 0.000 0.883 21 P CB -0.216 31.460 31.700 -0.040 0.000 0.788 22 G N 0.151 108.909 108.800 -0.070 0.000 2.569 22 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.259 22 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.259 22 G C -0.081 174.798 174.900 -0.035 0.000 1.263 22 G CA 0.631 45.695 45.100 -0.060 0.000 0.928 22 G HN 0.863 nan 8.290 nan 0.000 0.572 23 S N -2.950 112.735 115.700 -0.026 0.000 2.757 23 S HA 0.811 5.281 4.470 -0.000 0.000 0.285 23 S C 1.189 175.779 174.600 -0.016 0.000 1.196 23 S CA 0.641 58.832 58.200 -0.016 0.000 0.856 23 S CB 0.955 64.154 63.200 -0.001 0.000 1.212 23 S HN 2.454 nan 8.310 nan 0.000 0.516 24 A N 0.573 123.386 122.820 -0.012 0.000 2.178 24 A HA 0.193 4.513 4.320 -0.000 0.000 0.218 24 A C 1.556 179.134 177.584 -0.010 0.000 1.157 24 A CA 1.877 53.904 52.037 -0.017 0.000 0.689 24 A CB -1.227 17.766 19.000 -0.012 0.000 0.787 24 A HN 1.616 nan 8.150 nan 0.000 0.465 25 T N -4.411 110.158 114.554 0.024 0.000 3.262 25 T HA 0.402 4.752 4.350 -0.000 0.000 0.300 25 T C 0.039 174.845 174.700 0.177 0.000 0.959 25 T CA -0.315 61.834 62.100 0.082 0.000 0.936 25 T CB -0.095 68.825 68.868 0.087 0.000 1.169 25 T HN 0.383 nan 8.240 nan 0.000 0.532 26 R N 0.988 121.559 120.500 0.119 0.000 2.533 26 R HA 0.660 5.000 4.340 -0.000 0.000 0.288 26 R C -1.903 174.440 176.300 0.072 0.000 1.039 26 R CA -0.791 55.395 56.100 0.142 0.000 0.909 26 R CB 1.367 31.708 30.300 0.069 0.000 1.195 26 R HN 0.245 nan 8.270 nan 0.000 0.438 27 L N 3.499 124.793 121.223 0.119 0.000 2.307 27 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 27 L C -0.290 176.436 176.870 -0.240 0.000 1.023 27 L CA -0.645 54.144 54.840 -0.085 0.000 0.810 27 L CB 2.066 44.136 42.059 0.019 0.000 1.231 27 L HN 0.629 nan 8.230 nan 0.000 0.423 28 E N 2.586 122.510 120.200 -0.460 0.000 2.212 28 E HA 0.651 5.001 4.350 -0.000 0.000 0.268 28 E C -1.616 174.578 176.600 -0.677 0.000 0.902 28 E CA -0.553 55.626 56.400 -0.367 0.000 0.779 28 E CB 2.328 31.932 29.700 -0.159 0.000 1.172 28 E HN 0.215 nan 8.360 nan 0.000 0.409 29 F N 0.648 120.647 119.950 0.081 0.000 2.591 29 F HA 0.522 5.049 4.527 -0.000 0.000 0.309 29 F C 0.014 175.851 175.800 0.062 0.000 1.098 29 F CA -0.870 57.182 58.000 0.086 0.000 0.937 29 F CB 1.851 40.937 39.000 0.143 0.000 1.250 29 F HN 0.104 nan 8.300 nan 0.000 0.447 30 R N 1.187 121.816 120.500 0.215 0.000 2.795 30 R HA 0.844 5.184 4.340 -0.000 0.000 0.275 30 R C -1.393 174.907 176.300 -0.001 0.000 0.981 30 R CA -1.403 54.752 56.100 0.091 0.000 0.917 30 R CB 3.005 33.336 30.300 0.051 0.000 1.202 30 R HN 0.661 nan 8.270 nan 0.000 0.469 31 R N 1.082 121.514 120.500 -0.114 0.000 2.560 31 R HA 0.142 4.482 4.340 -0.000 0.000 0.267 31 R C -1.738 174.305 176.300 -0.429 0.000 1.150 31 R CA -0.620 55.275 56.100 -0.343 0.000 0.997 31 R CB 0.586 30.500 30.300 -0.644 0.000 1.250 31 R HN 0.716 nan 8.270 nan 0.000 0.433 32 H N 3.087 121.883 119.070 -0.457 0.000 2.615 32 H HA 0.575 5.131 4.556 -0.000 0.000 0.363 32 H C -1.173 173.791 175.328 -0.606 0.000 1.148 32 H CA 0.477 56.318 56.048 -0.345 0.000 1.401 32 H CB 0.516 30.160 29.762 -0.195 0.000 1.461 32 H HN 0.411 nan 8.280 nan 0.000 0.588 33 F N 1.283 120.741 119.950 -0.821 0.000 2.588 33 F HA 0.396 4.923 4.527 -0.000 0.000 0.314 33 F C -0.274 175.178 175.800 -0.580 0.000 1.134 33 F CA -0.817 56.861 58.000 -0.537 0.000 0.961 33 F CB 1.716 40.503 39.000 -0.355 0.000 1.239 33 F HN 0.748 nan 8.300 nan 0.000 0.448 34 A N 2.926 125.679 122.820 -0.111 0.000 3.026 34 A HA 0.692 5.012 4.320 -0.000 0.000 0.272 34 A C -0.012 177.562 177.584 -0.017 0.000 1.782 34 A CA 0.666 52.673 52.037 -0.050 0.000 1.451 34 A CB -1.034 17.981 19.000 0.024 0.000 1.081 34 A HN 1.042 nan 8.150 nan 0.000 0.611 35 A N 0.613 123.413 122.820 -0.033 0.000 2.597 35 A HA 0.703 5.023 4.320 -0.000 0.000 0.292 35 A C 0.028 177.610 177.584 -0.004 0.000 1.057 35 A CA -0.020 52.006 52.037 -0.017 0.000 0.674 35 A CB 0.005 18.977 19.000 -0.047 0.000 1.278 35 A HN 1.265 nan 8.150 nan 0.000 0.416 36 T N 0.269 114.828 114.554 0.009 0.000 2.926 36 T HA 0.424 4.774 4.350 -0.000 0.000 0.307 36 T C -1.179 173.536 174.700 0.025 0.000 1.059 36 T CA -0.527 61.586 62.100 0.022 0.000 1.122 36 T CB 0.768 69.648 68.868 0.021 0.000 0.972 36 T HN 0.410 nan 8.240 nan 0.000 0.545 37 P HA -0.139 nan 4.420 nan 0.000 0.218 37 P C 0.940 178.292 177.300 0.086 0.000 1.146 37 P CA 1.165 64.307 63.100 0.070 0.000 0.813 37 P CB 0.211 31.967 31.700 0.094 0.000 0.778 38 E N 0.436 120.666 120.200 0.051 0.000 2.051 38 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 38 E C 2.394 179.051 176.600 0.094 0.000 0.991 38 E CA 1.339 57.771 56.400 0.053 0.000 0.799 38 E CB -0.936 28.768 29.700 0.007 0.000 0.748 38 E HN 0.437 nan 8.360 nan 0.000 0.449 39 Q N -0.275 119.551 119.800 0.043 0.000 2.124 39 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 39 Q C 2.050 178.035 176.000 -0.024 0.000 0.977 39 Q CA 0.874 56.687 55.803 0.017 0.000 0.850 39 Q CB -0.158 28.578 28.738 -0.003 0.000 0.901 39 Q HN 0.171 nan 8.270 nan 0.000 0.429 40 L N 0.307 121.502 121.223 -0.046 0.000 2.291 40 L HA -0.098 4.242 4.340 -0.000 0.000 0.214 40 L C 1.684 178.498 176.870 -0.094 0.000 1.120 40 L CA 1.374 56.118 54.840 -0.160 0.000 0.799 40 L CB -0.460 41.493 42.059 -0.175 0.000 0.925 40 L HN 0.428 nan 8.230 nan 0.000 0.446 41 W N -0.009 121.222 121.300 -0.115 0.000 2.453 41 W HA -0.073 4.587 4.660 -0.000 0.000 0.289 41 W C 2.057 178.525 176.519 -0.084 0.000 1.215 41 W CA 1.414 58.707 57.345 -0.087 0.000 1.297 41 W CB -0.175 29.241 29.460 -0.073 0.000 1.113 41 W HN 0.290 nan 8.180 nan 0.000 0.551 42 A N 0.947 123.825 122.820 0.095 0.000 1.969 42 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 42 A C 2.120 179.652 177.584 -0.086 0.000 1.169 42 A CA 2.151 54.205 52.037 0.030 0.000 0.635 42 A CB -1.100 17.944 19.000 0.074 0.000 0.810 42 A HN 0.254 nan 8.150 nan 0.000 0.445 43 A N -0.888 121.866 122.820 -0.111 0.000 2.067 43 A HA 0.245 4.565 4.320 -0.000 0.000 0.217 43 A C 1.832 179.417 177.584 0.002 0.000 1.156 43 A CA 1.001 52.992 52.037 -0.077 0.000 0.683 43 A CB -0.304 18.543 19.000 -0.256 0.000 0.808 43 A HN 0.439 nan 8.150 nan 0.000 0.455 44 L N -0.761 120.332 121.223 -0.217 0.000 2.616 44 L HA 0.086 4.426 4.340 -0.000 0.000 0.229 44 L C 1.760 178.223 176.870 -0.679 0.000 1.110 44 L CA 1.141 55.837 54.840 -0.239 0.000 0.884 44 L CB 0.411 42.302 42.059 -0.279 0.000 1.115 44 L HN 0.519 nan 8.230 nan 0.000 0.481 45 T N -6.241 107.864 114.554 -0.748 0.000 3.087 45 T HA 0.129 4.479 4.350 -0.000 0.000 0.283 45 T C 0.442 174.827 174.700 -0.526 0.000 0.956 45 T CA -0.244 61.277 62.100 -0.965 0.000 0.894 45 T CB 0.404 68.795 68.868 -0.796 0.000 1.160 45 T HN -0.041 nan 8.240 nan 0.000 0.532 46 S N 2.295 117.801 115.700 -0.324 0.000 2.433 46 S HA 0.505 4.975 4.470 -0.000 0.000 0.310 46 S C -2.055 172.475 174.600 -0.118 0.000 1.097 46 S CA -1.615 56.504 58.200 -0.136 0.000 1.103 46 S CB 1.470 64.641 63.200 -0.047 0.000 0.992 46 S HN -0.005 nan 8.310 nan 0.000 0.469 47 P HA 0.010 nan 4.420 nan 0.000 0.225 47 P C 0.958 178.231 177.300 -0.045 0.000 1.148 47 P CA 0.713 63.781 63.100 -0.053 0.000 0.779 47 P CB 0.158 31.851 31.700 -0.012 0.000 0.780 48 A N -1.191 121.616 122.820 -0.021 0.000 1.930 48 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 48 A C 1.716 179.310 177.584 0.016 0.000 1.176 48 A CA 1.309 53.344 52.037 -0.003 0.000 0.632 48 A CB -1.045 17.962 19.000 0.012 0.000 0.819 48 A HN 0.084 nan 8.150 nan 0.000 0.445 49 L N -0.948 120.296 121.223 0.035 0.000 2.408 49 L HA 0.246 4.586 4.340 -0.000 0.000 0.215 49 L C 2.114 179.079 176.870 0.159 0.000 1.081 49 L CA 0.566 55.473 54.840 0.111 0.000 0.840 49 L CB -0.872 41.264 42.059 0.128 0.000 1.002 49 L HN 0.264 nan 8.230 nan 0.000 0.468 50 L N 0.377 121.613 121.223 0.021 0.000 2.013 50 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 50 L C -0.232 176.458 176.870 -0.300 0.000 1.073 50 L CA 1.816 56.538 54.840 -0.197 0.000 0.753 50 L CB -1.294 40.616 42.059 -0.248 0.000 0.890 50 L HN 0.245 nan 8.230 nan 0.000 0.432 51 P HA -0.158 nan 4.420 nan 0.000 0.219 51 P C 1.143 178.479 177.300 0.060 0.000 1.146 51 P CA 1.502 64.561 63.100 -0.069 0.000 0.808 51 P CB -0.048 31.600 31.700 -0.086 0.000 0.779 52 A N -1.208 121.682 122.820 0.117 0.000 2.216 52 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 52 A C 1.532 179.421 177.584 0.508 0.000 1.160 52 A CA 1.059 53.247 52.037 0.252 0.000 0.725 52 A CB -1.278 17.860 19.000 0.229 0.000 0.784 52 A HN 0.488 nan 8.150 nan 0.000 0.472 53 W N -4.186 117.327 121.300 0.355 0.000 3.184 53 W HA 0.283 4.943 4.660 -0.000 0.000 0.182 53 W C -0.310 176.314 176.519 0.175 0.000 0.992 53 W CA -0.226 57.286 57.345 0.278 0.000 1.342 53 W CB -0.341 29.216 29.460 0.162 0.000 0.673 53 W HN 0.071 nan 8.180 nan 0.000 0.830 54 L N 4.385 125.176 121.223 -0.720 0.000 2.437 54 L HA 0.307 4.647 4.340 -0.000 0.000 0.243 54 L C -0.875 176.090 176.870 0.157 0.000 1.346 54 L CA -0.323 54.125 54.840 -0.653 0.000 1.233 54 L CB -1.678 39.742 42.059 -1.065 0.000 1.436 54 L HN 0.048 nan 8.230 nan 0.000 0.416 55 F N 0.442 120.482 119.950 0.149 0.000 2.631 55 F HA 0.889 5.416 4.527 -0.000 0.000 0.308 55 F C -0.297 175.584 175.800 0.135 0.000 1.097 55 F CA -1.098 57.038 58.000 0.227 0.000 0.952 55 F CB 0.371 39.554 39.000 0.305 0.000 1.307 55 F HN 0.073 nan 8.300 nan 0.000 0.450 56 A N 1.791 124.717 122.820 0.175 0.000 2.257 56 A HA 0.615 4.935 4.320 -0.000 0.000 0.289 56 A C -0.074 177.741 177.584 0.385 0.000 1.095 56 A CA -1.024 51.072 52.037 0.098 0.000 0.836 56 A CB 0.549 19.486 19.000 -0.106 0.000 1.111 56 A HN 0.950 nan 8.150 nan 0.000 0.497 57 R N 0.034 120.700 120.500 0.277 0.000 2.457 57 R HA 0.332 4.672 4.340 -0.000 0.000 0.335 57 R C 1.082 177.596 176.300 0.356 0.000 1.003 57 R CA 1.428 57.714 56.100 0.309 0.000 1.003 57 R CB -0.635 29.781 30.300 0.193 0.000 0.950 57 R HN 1.597 nan 8.270 nan 0.000 0.428 58 G N 3.604 112.591 108.800 0.311 0.000 2.176 58 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 58 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 58 G C -0.723 174.180 174.900 0.006 0.000 0.986 58 G CA -0.074 45.109 45.100 0.140 0.000 0.643 58 G HN 0.636 nan 8.290 nan 0.000 0.522 59 W N 2.585 123.978 121.300 0.155 0.000 2.433 59 W HA 0.528 5.188 4.660 -0.000 0.000 0.288 59 W C -1.763 174.936 176.519 0.300 0.000 0.986 59 W CA -2.051 55.405 57.345 0.185 0.000 1.680 59 W CB 1.173 30.711 29.460 0.130 0.000 1.615 59 W HN 0.048 nan 8.180 nan 0.000 0.416 63 E N -0.200 119.869 120.200 -0.217 0.000 2.263 63 E HA 0.581 4.931 4.350 -0.000 0.000 0.268 63 E C -1.921 174.527 176.600 -0.254 0.000 0.884 63 E CA -0.880 55.405 56.400 -0.193 0.000 0.766 63 E CB 2.354 31.962 29.700 -0.152 0.000 1.196 63 E HN 0.365 nan 8.360 nan 0.000 0.416 64 C N 5.590 124.779 119.300 -0.184 0.000 2.660 64 C HA 0.531 4.991 4.460 -0.000 0.000 0.336 64 C C -1.248 173.691 174.990 -0.085 0.000 1.058 64 C CA -0.252 58.665 59.018 -0.168 0.000 1.368 64 C CB -0.063 27.575 27.740 -0.170 0.000 1.884 64 C HN 0.502 nan 8.230 nan 0.000 0.454 65 V N 5.952 125.820 119.914 -0.078 0.000 2.459 65 V HA 0.659 4.779 4.120 -0.000 0.000 0.295 65 V C -0.540 175.555 176.094 0.003 0.000 1.029 65 V CA -0.318 61.955 62.300 -0.046 0.000 0.874 65 V CB 1.689 33.459 31.823 -0.087 0.000 0.985 65 V HN 0.765 nan 8.190 nan 0.000 0.438 66 F N 3.325 123.194 119.950 -0.134 0.000 2.881 66 F HA 0.403 4.930 4.527 -0.000 0.000 0.348 66 F C -0.347 175.378 175.800 -0.126 0.000 1.240 66 F CA -0.383 57.522 58.000 -0.158 0.000 1.130 66 F CB 1.544 40.443 39.000 -0.169 0.000 1.417 66 F HN 0.531 nan 8.300 nan 0.000 0.585 67 E N 7.312 127.496 120.200 -0.028 0.000 2.141 67 E HA 0.266 4.616 4.350 -0.000 0.000 0.259 67 E C -2.480 174.041 176.600 -0.131 0.000 0.883 67 E CA -2.053 54.309 56.400 -0.063 0.000 0.744 67 E CB 1.398 30.952 29.700 -0.245 0.000 1.150 67 E HN 0.208 nan 8.360 nan 0.000 0.420 68 P HA 0.002 nan 4.420 nan 0.000 0.230 68 P C -1.361 176.088 177.300 0.248 0.000 1.791 68 P CA 0.064 63.318 63.100 0.257 0.000 1.020 68 P CB -0.510 31.441 31.700 0.418 0.000 1.977 69 H N -1.821 117.337 119.070 0.148 0.000 3.085 69 H HA 0.388 4.944 4.556 -0.000 0.000 0.356 69 H C -0.478 174.891 175.328 0.068 0.000 1.178 69 H CA -1.319 54.793 56.048 0.108 0.000 1.214 69 H CB 0.760 30.571 29.762 0.081 0.000 1.881 69 H HN -0.151 nan 8.280 nan 0.000 0.538 70 K N 1.197 121.721 120.400 0.207 0.000 2.548 70 K HA 0.087 4.407 4.320 -0.000 0.000 0.277 70 K C 1.128 177.816 176.600 0.148 0.000 1.001 70 K CA 2.011 58.379 56.287 0.135 0.000 1.102 70 K CB -0.471 32.099 32.500 0.118 0.000 0.848 70 K HN 1.189 nan 8.250 nan 0.000 0.487 71 G N 2.416 111.248 108.800 0.053 0.000 2.234 71 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 71 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 71 G C 0.472 175.354 174.900 -0.030 0.000 0.987 71 G CA 0.151 45.272 45.100 0.034 0.000 0.625 71 G HN 1.022 nan 8.290 nan 0.000 0.532 72 G N -0.228 108.465 108.800 -0.177 0.000 2.484 72 G HA2 0.508 4.468 3.960 -0.000 0.000 0.235 72 G HA3 0.508 4.468 3.960 -0.000 0.000 0.235 72 G C 0.109 174.838 174.900 -0.284 0.000 1.282 72 G CA 0.377 45.236 45.100 -0.402 0.000 0.857 72 G HN 1.153 nan 8.290 nan 0.000 0.571 73 L N 1.903 122.982 121.223 -0.240 0.000 2.350 73 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 73 L C -0.156 176.510 176.870 -0.341 0.000 1.099 73 L CA -0.534 54.170 54.840 -0.228 0.000 0.808 73 L CB 0.997 42.972 42.059 -0.139 0.000 1.149 73 L HN 0.413 nan 8.230 nan 0.000 0.442 74 I N 4.638 124.982 120.570 -0.377 0.000 2.465 74 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 74 I C -0.736 175.201 176.117 -0.300 0.000 1.014 74 I CA -0.856 60.145 61.300 -0.497 0.000 1.093 74 I CB 1.762 39.336 38.000 -0.709 0.000 1.267 74 I HN 0.570 nan 8.210 nan 0.000 0.431 75 R N 5.297 125.651 120.500 -0.244 0.000 2.518 75 R HA 0.424 4.764 4.340 -0.000 0.000 0.287 75 R C -1.817 174.354 176.300 -0.216 0.000 1.135 75 R CA -0.529 55.456 56.100 -0.192 0.000 0.967 75 R CB 1.316 31.528 30.300 -0.146 0.000 1.212 75 R HN 0.607 nan 8.270 nan 0.000 0.422 76 Q N 2.395 122.035 119.800 -0.267 0.000 2.375 76 Q HA 0.752 5.092 4.340 -0.000 0.000 0.271 76 Q C -1.155 174.550 176.000 -0.492 0.000 1.074 76 Q CA -1.294 54.223 55.803 -0.478 0.000 0.808 76 Q CB 3.275 31.660 28.738 -0.588 0.000 1.327 76 Q HN 0.337 nan 8.270 nan 0.000 0.441 77 V N 1.403 120.945 119.914 -0.620 0.000 2.808 77 V HA 0.495 4.615 4.120 -0.000 0.000 0.308 77 V C -1.261 174.623 176.094 -0.350 0.000 1.099 77 V CA -0.857 61.275 62.300 -0.282 0.000 0.920 77 V CB 2.053 33.810 31.823 -0.109 0.000 1.014 77 V HN 0.700 nan 8.190 nan 0.000 0.425 78 W N 1.351 122.737 121.300 0.144 0.000 2.736 78 W HA 0.586 5.246 4.660 0.000 0.000 0.335 78 W C -0.420 176.294 176.519 0.325 0.000 1.059 78 W CA -0.560 56.928 57.345 0.238 0.000 1.226 78 W CB 2.497 32.153 29.460 0.327 0.000 1.416 78 W HN 0.364 nan 8.180 nan 0.000 0.505 79 T N 1.975 116.760 114.554 0.385 0.000 2.772 79 T HA 0.487 4.837 4.350 -0.000 0.000 0.288 79 T C 0.491 175.076 174.700 -0.193 0.000 0.994 79 T CA -0.217 61.960 62.100 0.129 0.000 0.951 79 T CB 1.657 70.532 68.868 0.012 0.000 0.933 79 T HN 0.558 nan 8.240 nan 0.000 0.447 80 G N 3.637 111.915 108.800 -0.869 0.000 2.940 80 G HA2 0.642 4.602 3.960 -0.000 0.000 0.164 80 G HA3 0.642 4.602 3.960 -0.000 0.000 0.164 80 G C -2.663 171.681 174.900 -0.926 0.000 1.326 80 G CA -1.444 42.619 45.100 -1.727 0.000 1.020 80 G HN 0.412 nan 8.290 nan 0.000 0.586 81 P HA 0.199 nan 4.420 nan 0.000 0.265 81 P C -0.482 176.672 177.300 -0.245 0.000 1.193 81 P CA 0.372 63.258 63.100 -0.356 0.000 0.765 81 P CB 0.664 32.238 31.700 -0.210 0.000 0.823 82 E N 1.958 122.065 120.200 -0.155 0.000 3.801 82 E HA -0.261 4.089 4.350 -0.000 0.000 0.319 82 E C 1.126 177.672 176.600 -0.090 0.000 0.784 82 E CA 1.393 57.737 56.400 -0.093 0.000 1.183 82 E CB -2.278 27.390 29.700 -0.053 0.000 1.601 82 E HN 0.916 nan 8.360 nan 0.000 0.441 83 G N 0.891 109.609 108.800 -0.138 0.000 2.184 83 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.264 83 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.264 83 G C 0.328 175.197 174.900 -0.052 0.000 0.975 83 G CA 0.765 45.806 45.100 -0.097 0.000 0.642 83 G HN 0.545 nan 8.290 nan 0.000 0.536 84 R N 1.011 121.487 120.500 -0.040 0.000 2.484 84 R HA 0.435 4.775 4.340 -0.000 0.000 0.293 84 R C 0.569 176.973 176.300 0.173 0.000 1.023 84 R CA 0.514 56.657 56.100 0.071 0.000 1.037 84 R CB -0.055 30.318 30.300 0.122 0.000 0.951 84 R HN 0.457 nan 8.270 nan 0.000 0.418 85 T N 0.312 114.994 114.554 0.213 0.000 2.912 85 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 85 T C -0.084 174.843 174.700 0.378 0.000 0.989 85 T CA -1.111 61.176 62.100 0.311 0.000 0.995 85 T CB 1.504 70.484 68.868 0.187 0.000 1.077 85 T HN 0.823 nan 8.240 nan 0.000 0.531 86 R N 0.409 121.160 120.500 0.418 0.000 2.605 86 R HA 0.562 4.902 4.340 -0.000 0.000 0.291 86 R C -0.596 175.968 176.300 0.441 0.000 1.226 86 R CA -0.500 55.801 56.100 0.335 0.000 0.981 86 R CB 0.885 31.279 30.300 0.156 0.000 1.215 86 R HN 1.046 nan 8.270 nan 0.000 0.428 87 G N 2.599 111.588 108.800 0.315 0.000 2.816 87 G HA2 0.721 4.681 3.960 -0.000 0.000 0.288 87 G HA3 0.721 4.681 3.960 -0.000 0.000 0.288 87 G C -1.455 173.517 174.900 0.122 0.000 1.334 87 G CA -0.789 44.462 45.100 0.252 0.000 0.978 87 G HN 0.529 nan 8.290 nan 0.000 0.493 88 L N -2.585 118.615 121.223 -0.039 0.000 2.465 88 L HA 0.917 5.257 4.340 -0.000 0.000 0.257 88 L C -0.392 176.374 176.870 -0.173 0.000 0.988 88 L CA -0.785 53.914 54.840 -0.236 0.000 0.827 88 L CB 1.625 43.326 42.059 -0.597 0.000 1.397 88 L HN 0.512 nan 8.230 nan 0.000 0.410 89 T N 0.204 114.665 114.554 -0.155 0.000 2.924 89 T HA 0.997 5.347 4.350 -0.000 0.000 0.291 89 T C -0.155 174.466 174.700 -0.132 0.000 1.045 89 T CA -0.293 61.726 62.100 -0.135 0.000 1.015 89 T CB 1.800 70.614 68.868 -0.090 0.000 1.103 89 T HN 1.212 nan 8.240 nan 0.000 0.496 90 G N 0.293 109.000 108.800 -0.155 0.000 2.550 90 G HA2 0.637 4.597 3.960 -0.000 0.000 0.293 90 G HA3 0.637 4.597 3.960 -0.000 0.000 0.293 90 G C -2.098 172.707 174.900 -0.158 0.000 1.402 90 G CA -0.838 44.183 45.100 -0.131 0.000 0.784 90 G HN 0.560 nan 8.290 nan 0.000 0.482 91 R N -0.473 119.962 120.500 -0.108 0.000 2.538 91 R HA 0.611 4.951 4.340 -0.000 0.000 0.292 91 R C -0.639 175.612 176.300 -0.082 0.000 1.008 91 R CA -0.603 55.431 56.100 -0.109 0.000 0.896 91 R CB 1.760 32.027 30.300 -0.055 0.000 1.187 91 R HN 0.469 nan 8.270 nan 0.000 0.440 92 V N 6.230 126.062 119.914 -0.138 0.000 2.555 92 V HA 0.082 4.202 4.120 -0.000 0.000 0.286 92 V C 1.120 177.217 176.094 0.004 0.000 1.044 92 V CA -0.091 62.170 62.300 -0.065 0.000 1.026 92 V CB 1.013 32.759 31.823 -0.127 0.000 0.981 92 V HN 0.685 nan 8.190 nan 0.000 0.480 93 I N 5.106 125.708 120.570 0.053 0.000 3.035 93 I HA 0.227 4.397 4.170 -0.000 0.000 0.271 93 I C 0.176 176.336 176.117 0.072 0.000 1.190 93 I CA 1.068 62.399 61.300 0.052 0.000 1.472 93 I CB -0.168 37.860 38.000 0.046 0.000 1.116 93 I HN 0.644 nan 8.210 nan 0.000 0.443 94 L N -1.768 119.516 121.223 0.101 0.000 2.789 94 L HA 0.799 5.139 4.340 -0.000 0.000 0.254 94 L C -1.606 175.371 176.870 0.178 0.000 0.952 94 L CA -1.067 53.846 54.840 0.121 0.000 0.942 94 L CB 1.540 43.659 42.059 0.101 0.000 1.502 94 L HN -0.116 nan 8.230 nan 0.000 0.425 95 A N 1.859 124.795 122.820 0.193 0.000 2.442 95 A HA 0.802 5.122 4.320 -0.000 0.000 0.284 95 A C -0.945 176.722 177.584 0.138 0.000 1.058 95 A CA -0.308 51.899 52.037 0.283 0.000 0.738 95 A CB 1.109 20.338 19.000 0.381 0.000 1.242 95 A HN 0.776 nan 8.150 nan 0.000 0.421 96 E N 3.989 124.223 120.200 0.057 0.000 2.683 96 E HA 0.259 4.609 4.350 -0.000 0.000 0.224 96 E C -2.657 173.611 176.600 -0.553 0.000 1.046 96 E CA -1.888 54.439 56.400 -0.122 0.000 0.811 96 E CB 1.510 31.235 29.700 0.041 0.000 1.296 96 E HN 0.507 nan 8.360 nan 0.000 0.421 97 P HA -0.006 nan 4.420 nan 0.000 0.264 97 P C -2.122 174.480 177.300 -1.163 0.000 1.193 97 P CA -0.848 61.233 63.100 -1.698 0.000 0.763 97 P CB 1.005 31.814 31.700 -1.485 0.000 0.810 98 P HA 0.052 nan 4.420 nan 0.000 0.275 98 P C 0.882 177.954 177.300 -0.380 0.000 1.310 98 P CA 0.583 63.078 63.100 -1.008 0.000 0.904 98 P CB 0.066 31.497 31.700 -0.450 0.000 1.381 99 H N -0.533 118.496 119.070 -0.069 0.000 2.512 99 H HA 0.268 4.824 4.556 -0.000 0.000 0.279 99 H C 0.775 176.219 175.328 0.194 0.000 0.999 99 H CA 0.230 56.334 56.048 0.093 0.000 1.283 99 H CB 0.512 30.295 29.762 0.034 0.000 1.421 99 H HN 0.095 nan 8.280 nan 0.000 0.554 100 R N 0.343 121.024 120.500 0.301 0.000 2.584 100 R HA 0.486 4.826 4.340 -0.000 0.000 0.276 100 R C -2.144 174.423 176.300 0.446 0.000 1.046 100 R CA -0.808 55.496 56.100 0.341 0.000 0.906 100 R CB 2.193 32.635 30.300 0.236 0.000 1.215 100 R HN 0.126 nan 8.270 nan 0.000 0.449 101 L N 5.224 126.671 121.223 0.372 0.000 2.505 101 L HA 0.604 4.944 4.340 -0.000 0.000 0.266 101 L C -1.778 175.229 176.870 0.228 0.000 0.954 101 L CA -0.301 54.742 54.840 0.339 0.000 0.852 101 L CB 1.900 44.118 42.059 0.265 0.000 1.282 101 L HN 0.619 nan 8.230 nan 0.000 0.403 102 I N 5.177 125.863 120.570 0.194 0.000 2.498 102 I HA 0.565 4.735 4.170 -0.000 0.000 0.290 102 I C -1.059 175.135 176.117 0.129 0.000 1.032 102 I CA -0.582 60.780 61.300 0.104 0.000 1.073 102 I CB 1.801 39.844 38.000 0.072 0.000 1.251 102 I HN 0.689 nan 8.210 nan 0.000 0.426 103 H N 2.607 121.686 119.070 0.015 0.000 3.064 103 H HA 0.444 4.999 4.556 -0.000 0.000 0.352 103 H C -1.553 173.748 175.328 -0.045 0.000 1.260 103 H CA -0.943 55.082 56.048 -0.038 0.000 1.160 103 H CB 1.581 31.287 29.762 -0.095 0.000 1.879 103 H HN 0.512 nan 8.280 nan 0.000 0.544 104 S N 1.832 117.572 115.700 0.067 0.000 2.537 104 S HA 0.363 4.833 4.470 -0.000 0.000 0.275 104 S C -0.158 174.491 174.600 0.082 0.000 1.272 104 S CA -0.767 57.437 58.200 0.006 0.000 1.050 104 S CB 2.024 65.222 63.200 -0.004 0.000 0.961 104 S HN 0.667 nan 8.310 nan 0.000 0.496 105 E N 0.409 120.622 120.200 0.022 0.000 2.244 105 E HA 0.672 5.022 4.350 -0.000 0.000 0.266 105 E C -1.571 175.020 176.600 -0.015 0.000 0.914 105 E CA -0.937 55.474 56.400 0.019 0.000 0.794 105 E CB 1.784 31.502 29.700 0.030 0.000 1.210 105 E HN 0.552 nan 8.360 nan 0.000 0.414 106 L N 2.950 124.132 121.223 -0.069 0.000 2.752 106 L HA 0.283 4.623 4.340 -0.000 0.000 0.257 106 L C -1.780 175.070 176.870 -0.032 0.000 0.968 106 L CA -0.203 54.637 54.840 -0.001 0.000 0.953 106 L CB 0.285 42.347 42.059 0.005 0.000 1.286 106 L HN 0.483 nan 8.230 nan 0.000 0.443 107 Y N 1.874 122.201 120.300 0.046 0.000 2.223 107 Y HA 0.355 4.905 4.550 -0.000 0.000 0.352 107 Y C 0.862 176.787 175.900 0.042 0.000 1.293 107 Y CA 0.407 58.539 58.100 0.052 0.000 1.601 107 Y CB 0.462 38.944 38.460 0.038 0.000 1.407 107 Y HN 0.551 nan 8.280 nan 0.000 0.639 115 E N 0.338 120.571 120.200 0.055 0.000 2.299 115 E HA 0.438 4.788 4.350 -0.000 0.000 0.272 115 E C 0.747 177.341 176.600 -0.010 0.000 1.043 115 E CA 0.061 56.478 56.400 0.027 0.000 0.895 115 E CB 0.427 30.136 29.700 0.015 0.000 1.011 115 E HN 0.626 nan 8.360 nan 0.000 0.432 116 T N 1.515 116.035 114.554 -0.056 0.000 2.948 116 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 116 T C -0.477 174.128 174.700 -0.159 0.000 1.019 116 T CA -1.019 60.969 62.100 -0.186 0.000 1.013 116 T CB 1.185 69.828 68.868 -0.374 0.000 1.117 116 T HN 0.316 nan 8.240 nan 0.000 0.533 117 L N 1.869 122.971 121.223 -0.202 0.000 2.377 117 L HA 0.594 4.934 4.340 -0.000 0.000 0.270 117 L C -1.027 175.726 176.870 -0.195 0.000 0.991 117 L CA -0.634 54.109 54.840 -0.162 0.000 0.851 117 L CB 1.382 43.383 42.059 -0.096 0.000 1.218 117 L HN 0.669 nan 8.230 nan 0.000 0.420 118 V N 3.519 123.256 119.914 -0.295 0.000 2.546 118 V HA 0.561 4.681 4.120 -0.000 0.000 0.284 118 V C 0.270 176.238 176.094 -0.209 0.000 1.050 118 V CA -0.207 61.919 62.300 -0.289 0.000 0.981 118 V CB 1.468 32.988 31.823 -0.504 0.000 0.990 118 V HN 0.807 nan 8.190 nan 0.000 0.474 119 T N 6.360 120.882 114.554 -0.052 0.000 2.861 119 T HA 0.738 5.088 4.350 -0.000 0.000 0.287 119 T C -0.669 174.084 174.700 0.088 0.000 1.003 119 T CA -0.431 61.683 62.100 0.023 0.000 0.977 119 T CB 1.275 70.167 68.868 0.040 0.000 0.996 119 T HN 0.397 nan 8.240 nan 0.000 0.448 120 L N 2.623 123.922 121.223 0.126 0.000 2.409 120 L HA 0.631 4.971 4.340 -0.000 0.000 0.272 120 L C -0.576 176.402 176.870 0.180 0.000 0.980 120 L CA -0.860 54.074 54.840 0.157 0.000 0.826 120 L CB 2.239 44.393 42.059 0.159 0.000 1.268 120 L HN 0.471 nan 8.230 nan 0.000 0.407 121 Q N 2.631 122.531 119.800 0.167 0.000 2.337 121 Q HA 0.698 5.038 4.340 -0.000 0.000 0.270 121 Q C -1.676 174.428 176.000 0.173 0.000 1.043 121 Q CA -0.508 55.400 55.803 0.176 0.000 0.794 121 Q CB 2.268 31.088 28.738 0.136 0.000 1.281 121 Q HN 0.455 nan 8.270 nan 0.000 0.446 122 L N 4.991 126.337 121.223 0.204 0.000 2.353 122 L HA 0.469 4.808 4.340 -0.000 0.000 0.270 122 L C -1.311 175.661 176.870 0.169 0.000 1.003 122 L CA -0.275 54.674 54.840 0.181 0.000 0.862 122 L CB 1.018 43.203 42.059 0.210 0.000 1.221 122 L HN 0.536 nan 8.230 nan 0.000 0.430 123 L N 1.427 122.727 121.223 0.127 0.000 2.333 123 L HA 0.799 5.139 4.340 -0.000 0.000 0.280 123 L C -2.470 174.455 176.870 0.091 0.000 1.004 123 L CA -2.025 52.875 54.840 0.100 0.000 0.820 123 L CB 1.063 43.166 42.059 0.074 0.000 1.247 123 L HN 0.223 nan 8.230 nan 0.000 0.416 124 P HA 0.107 nan 4.420 nan 0.000 0.261 124 P C -0.641 176.702 177.300 0.073 0.000 1.183 124 P CA 0.183 63.328 63.100 0.075 0.000 0.761 124 P CB 0.957 32.693 31.700 0.059 0.000 0.785 125 V N 2.427 122.399 119.914 0.097 0.000 3.102 125 V HA 0.262 4.382 4.120 -0.000 0.000 0.312 125 V C 0.234 176.388 176.094 0.099 0.000 1.135 125 V CA -0.942 61.413 62.300 0.091 0.000 1.022 125 V CB 2.214 34.107 31.823 0.117 0.000 1.056 125 V HN 0.448 nan 8.190 nan 0.000 0.436 126 E N 0.807 121.038 120.200 0.051 0.000 2.366 126 E HA 0.359 4.709 4.350 -0.000 0.000 0.266 126 E C 1.000 177.640 176.600 0.067 0.000 1.015 126 E CA 1.176 57.601 56.400 0.042 0.000 0.906 126 E CB 0.657 30.358 29.700 0.003 0.000 0.979 126 E HN 1.040 nan 8.360 nan 0.000 0.443 127 G N 2.552 111.420 108.800 0.114 0.000 2.259 127 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 127 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 127 G C 0.521 175.583 174.900 0.270 0.000 1.001 127 G CA -0.094 45.118 45.100 0.187 0.000 0.627 127 G HN 1.150 nan 8.290 nan 0.000 0.501 128 G N -1.819 107.131 108.800 0.251 0.000 2.451 128 G HA2 0.513 4.473 3.960 -0.000 0.000 0.083 128 G HA3 0.513 4.473 3.960 -0.000 0.000 0.083 128 G C -0.683 174.269 174.900 0.086 0.000 1.107 128 G CA 0.810 45.962 45.100 0.087 0.000 1.117 128 G HN 1.180 nan 8.290 nan 0.000 0.454 129 T N 0.661 115.193 114.554 -0.036 0.000 2.893 129 T HA 0.637 4.987 4.350 -0.000 0.000 0.291 129 T C -1.104 173.621 174.700 0.043 0.000 1.028 129 T CA -0.362 61.761 62.100 0.039 0.000 0.995 129 T CB 2.311 71.206 68.868 0.045 0.000 1.051 129 T HN 0.606 nan 8.240 nan 0.000 0.470 130 E N 1.780 122.047 120.200 0.113 0.000 2.171 130 E HA 0.536 4.886 4.350 -0.000 0.000 0.271 130 E C -1.476 175.191 176.600 0.111 0.000 0.916 130 E CA -0.812 55.654 56.400 0.110 0.000 0.774 130 E CB 1.083 30.852 29.700 0.114 0.000 1.128 130 E HN 0.299 nan 8.360 nan 0.000 0.403 131 L N 4.334 125.621 121.223 0.106 0.000 2.277 131 L HA 0.579 4.919 4.340 -0.000 0.000 0.284 131 L C -0.627 176.303 176.870 0.100 0.000 1.028 131 L CA -0.087 54.825 54.840 0.121 0.000 0.835 131 L CB 0.768 42.926 42.059 0.166 0.000 1.215 131 L HN 0.666 nan 8.230 nan 0.000 0.425 135 V N 3.159 123.148 119.914 0.125 0.000 2.376 135 V HA 0.387 4.507 4.120 -0.000 0.000 0.287 135 V C -0.965 175.076 176.094 -0.088 0.000 1.015 135 V CA -0.739 61.553 62.300 -0.014 0.000 0.834 135 V CB 1.572 33.412 31.823 0.028 0.000 1.001 135 V HN 0.828 nan 8.190 nan 0.000 0.428 136 D N 4.247 124.553 120.400 -0.156 0.000 2.277 136 D HA 0.393 5.033 4.640 -0.000 0.000 0.249 136 D C -0.667 175.517 176.300 -0.194 0.000 1.134 136 D CA 0.203 54.166 54.000 -0.062 0.000 0.863 136 D CB 1.504 42.287 40.800 -0.028 0.000 1.143 136 D HN 0.441 nan 8.370 nan 0.000 0.458 137 Y N 0.097 120.412 120.300 0.024 0.000 2.496 137 Y HA 0.384 4.934 4.550 -0.000 0.000 0.331 137 Y C 1.458 177.369 175.900 0.019 0.000 1.140 137 Y CA -1.110 57.005 58.100 0.026 0.000 1.166 137 Y CB 1.471 39.946 38.460 0.025 0.000 1.249 137 Y HN 0.417 nan 8.280 nan 0.000 0.479 138 A N 0.876 123.799 122.820 0.173 0.000 1.873 138 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 138 A C 1.089 178.727 177.584 0.090 0.000 1.193 138 A CA 2.240 54.338 52.037 0.101 0.000 0.629 138 A CB -0.997 18.053 19.000 0.084 0.000 0.826 138 A HN 0.747 nan 8.150 nan 0.000 0.447 139 T N -5.997 108.615 114.554 0.096 0.000 2.926 139 T HA 0.583 4.933 4.350 -0.000 0.000 0.289 139 T C -2.604 172.119 174.700 0.039 0.000 1.054 139 T CA -1.560 60.574 62.100 0.056 0.000 1.015 139 T CB 1.785 70.675 68.868 0.036 0.000 1.167 139 T HN -0.067 nan 8.240 nan 0.000 0.526 140 P HA 0.016 nan 4.420 nan 0.000 0.229 140 P C 1.293 178.570 177.300 -0.040 0.000 1.160 140 P CA 0.484 63.577 63.100 -0.012 0.000 0.777 140 P CB 0.152 31.847 31.700 -0.009 0.000 0.814 141 E N -0.554 119.629 120.200 -0.028 0.000 2.340 141 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 141 E C 1.719 178.283 176.600 -0.059 0.000 0.996 141 E CA 0.690 57.065 56.400 -0.041 0.000 0.869 141 E CB -0.843 28.844 29.700 -0.022 0.000 0.835 141 E HN 0.098 nan 8.360 nan 0.000 0.493 142 A N 2.089 124.885 122.820 -0.040 0.000 1.968 142 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 142 A C 2.287 179.738 177.584 -0.222 0.000 1.169 142 A CA 0.904 52.919 52.037 -0.037 0.000 0.638 142 A CB -0.399 18.654 19.000 0.088 0.000 0.812 142 A HN -0.007 nan 8.150 nan 0.000 0.446 143 R N 0.215 120.528 120.500 -0.312 0.000 2.235 143 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 143 R C 0.647 176.733 176.300 -0.358 0.000 1.059 143 R CA 1.255 56.993 56.100 -0.603 0.000 0.997 143 R CB -0.509 29.578 30.300 -0.356 0.000 0.884 143 R HN 0.493 nan 8.270 nan 0.000 0.462 144 D N 0.221 120.497 120.400 -0.207 0.000 2.107 144 D HA -0.035 4.605 4.640 -0.000 0.000 0.204 144 D C 1.729 177.951 176.300 -0.130 0.000 0.978 144 D CA 1.709 55.627 54.000 -0.137 0.000 0.852 144 D CB -0.517 40.230 40.800 -0.088 0.000 1.008 144 D HN 0.159 nan 8.370 nan 0.000 0.458 145 A N 0.730 123.481 122.820 -0.114 0.000 2.042 145 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 145 A C 2.411 179.929 177.584 -0.110 0.000 1.167 145 A CA 1.611 53.592 52.037 -0.094 0.000 0.649 145 A CB -0.630 18.327 19.000 -0.073 0.000 0.809 145 A HN 0.188 nan 8.150 nan 0.000 0.457 146 V N -1.028 118.793 119.914 -0.156 0.000 2.599 146 V HA -0.033 4.087 4.120 -0.000 0.000 0.245 146 V C 2.929 178.962 176.094 -0.102 0.000 1.046 146 V CA 1.231 63.449 62.300 -0.137 0.000 1.065 146 V CB -1.088 30.634 31.823 -0.168 0.000 0.703 146 V HN 0.594 nan 8.190 nan 0.000 0.464 147 A N 0.732 123.475 122.820 -0.128 0.000 1.892 147 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 147 A C 1.833 179.393 177.584 -0.040 0.000 1.188 147 A CA 1.961 53.956 52.037 -0.069 0.000 0.631 147 A CB -0.664 18.283 19.000 -0.089 0.000 0.822 147 A HN 0.681 nan 8.150 nan 0.000 0.447 148 A N -0.724 122.063 122.820 -0.055 0.000 3.168 148 A HA 0.533 4.853 4.320 -0.000 0.000 0.260 148 A C 0.606 178.159 177.584 -0.051 0.000 1.598 148 A CA 0.634 52.644 52.037 -0.044 0.000 1.285 148 A CB -0.608 18.365 19.000 -0.044 0.000 1.149 148 A HN 0.584 nan 8.150 nan 0.000 0.630 149 S N 0.101 115.770 115.700 -0.053 0.000 2.924 149 S HA 0.504 4.974 4.470 -0.000 0.000 0.244 149 S C 0.417 174.969 174.600 -0.081 0.000 0.842 149 S CA 0.864 59.021 58.200 -0.073 0.000 1.086 149 S CB -1.179 61.965 63.200 -0.094 0.000 1.295 149 S HN 2.263 nan 8.310 nan 0.000 0.500 153 T N 1.108 115.612 114.554 -0.083 0.000 2.701 153 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 153 T C 0.997 175.614 174.700 -0.138 0.000 1.040 153 T CA 1.521 63.570 62.100 -0.085 0.000 1.147 153 T CB -0.164 68.663 68.868 -0.068 0.000 0.865 153 T HN 0.625 nan 8.240 nan 0.000 0.426 157 E N 0.680 120.743 120.200 -0.229 0.000 2.051 157 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 157 E C 1.836 178.068 176.600 -0.613 0.000 0.991 157 E CA 1.595 57.788 56.400 -0.346 0.000 0.799 157 E CB -0.120 29.393 29.700 -0.311 0.000 0.748 157 E HN 0.286 nan 8.360 nan 0.000 0.449 158 A N 0.188 122.708 122.820 -0.501 0.000 1.902 158 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 158 A C 1.928 179.533 177.584 0.035 0.000 1.181 158 A CA 1.455 53.299 52.037 -0.321 0.000 0.623 158 A CB -0.920 17.982 19.000 -0.164 0.000 0.818 158 A HN 0.421 nan 8.150 nan 0.000 0.443 159 Y N -0.388 119.956 120.300 0.073 0.000 2.274 159 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 159 Y C 2.469 178.420 175.900 0.086 0.000 1.145 159 Y CA 1.116 59.292 58.100 0.127 0.000 1.203 159 Y CB -0.653 37.898 38.460 0.151 0.000 0.984 159 Y HN 0.325 nan 8.280 nan 0.000 0.533 160 R N -0.524 120.043 120.500 0.112 0.000 2.073 160 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 160 R C 1.965 178.361 176.300 0.160 0.000 1.134 160 R CA 1.775 57.923 56.100 0.079 0.000 0.952 160 R CB -0.377 29.917 30.300 -0.010 0.000 0.850 160 R HN 0.517 nan 8.270 nan 0.000 0.433 161 H N -0.634 118.502 119.070 0.110 0.000 2.387 161 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 161 H C 1.918 177.340 175.328 0.156 0.000 1.099 161 H CA 1.101 57.227 56.048 0.131 0.000 1.315 161 H CB 0.074 29.886 29.762 0.084 0.000 1.380 161 H HN 0.146 nan 8.280 nan 0.000 0.513 162 L N 1.075 122.429 121.223 0.218 0.000 2.217 162 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 162 L C 1.453 178.292 176.870 -0.052 0.000 1.107 162 L CA 1.450 56.196 54.840 -0.156 0.000 0.783 162 L CB -0.338 41.287 42.059 -0.723 0.000 0.919 162 L HN 0.136 nan 8.230 nan 0.000 0.442 163 D N -0.392 120.083 120.400 0.125 0.000 2.084 163 D HA -0.082 4.558 4.640 -0.000 0.000 0.194 163 D C 1.239 177.589 176.300 0.082 0.000 0.990 163 D CA 1.086 55.167 54.000 0.135 0.000 0.826 163 D CB -0.193 40.688 40.800 0.135 0.000 0.971 163 D HN 0.177 nan 8.370 nan 0.000 0.453 167 A N 0.888 123.715 122.820 0.012 0.000 1.851 167 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 167 A C 2.285 179.872 177.584 0.005 0.000 1.195 167 A CA 2.461 54.508 52.037 0.017 0.000 0.622 167 A CB -0.822 18.195 19.000 0.029 0.000 0.831 167 A HN 0.419 nan 8.150 nan 0.000 0.444 168 A N -0.605 122.219 122.820 0.007 0.000 2.042 168 A HA -0.042 4.278 4.320 -0.000 0.000 0.222 168 A C 1.276 178.831 177.584 -0.048 0.000 1.167 168 A CA 1.089 53.121 52.037 -0.009 0.000 0.649 168 A CB -0.764 18.242 19.000 0.009 0.000 0.809 168 A HN 0.470 nan 8.150 nan 0.000 0.457 169 L N 1.502 122.697 121.223 -0.047 0.000 2.400 169 L HA 0.063 4.403 4.340 -0.000 0.000 0.262 169 L C -0.343 176.440 176.870 -0.144 0.000 1.309 169 L CA -0.042 54.733 54.840 -0.109 0.000 1.186 169 L CB -0.365 41.692 42.059 -0.004 0.000 1.375 169 L HN 0.338 nan 8.230 nan 0.000 0.433 170 E N 2.074 122.151 120.200 -0.204 0.000 2.014 170 E HA 0.250 4.599 4.350 -0.000 0.000 0.275 170 E C -0.326 176.143 176.600 -0.218 0.000 0.997 170 E CA -0.376 55.943 56.400 -0.136 0.000 0.804 170 E CB 0.798 30.453 29.700 -0.075 0.000 1.090 170 E HN 0.403 nan 8.360 nan 0.000 0.401 171 H N 0.000 119.076 119.070 0.010 0.000 2.539 171 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 171 H CA 0.000 56.053 56.048 0.009 0.000 1.023 171 H CB 0.000 29.767 29.762 0.008 0.000 1.292 171 H HN 0.000 nan 8.280 nan 0.000 0.496