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 1or2_1_A DATA FIRST_RESID 23 DATA SEQUENCE GQRWELALGR FWDYLRWVQT LSEQVQEELL SSQVTQELRA LXDETXKELK DATA SEQUENCE AYKSELEEQX XXXXXXXXXX LSKELQAAQA RLGADXEDVC GRLVQYRGEV DATA SEQUENCE QAXLGQSTEE LRVRLASHLR KLRKRLLRDA DDLQKRLAVY Q 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 23 G C 0.000 174.772 174.900 -0.213 0.000 0.946 23 G CA 0.000 44.986 45.100 -0.191 0.000 0.502 24 Q N 1.153 120.794 119.800 -0.265 0.000 2.540 24 Q HA 0.070 4.426 4.340 0.027 0.000 0.256 24 Q C 1.411 177.273 176.000 -0.230 0.000 1.084 24 Q CA -0.015 55.629 55.803 -0.265 0.000 0.956 24 Q CB 1.319 29.802 28.738 -0.426 0.000 1.303 24 Q HN 0.675 nan 8.270 nan 0.000 0.509 25 R N 0.704 121.130 120.500 -0.124 0.000 2.174 25 R HA -0.210 4.147 4.340 0.027 0.000 0.253 25 R C 2.077 178.394 176.300 0.029 0.000 1.165 25 R CA 2.334 58.413 56.100 -0.035 0.000 0.984 25 R CB -0.390 29.919 30.300 0.015 0.000 0.873 25 R HN 0.827 nan 8.270 nan 0.000 0.456 26 W N 1.455 122.688 121.300 -0.113 0.000 2.476 26 W HA -0.016 4.659 4.660 0.026 0.000 0.281 26 W C 0.793 177.298 176.519 -0.024 0.000 1.230 26 W CA 0.495 57.806 57.345 -0.056 0.000 1.287 26 W CB -0.278 29.152 29.460 -0.050 0.000 1.108 26 W HN 0.041 nan 8.180 nan 0.000 0.567 27 E N 0.959 120.681 120.200 -0.796 0.000 2.107 27 E HA -0.158 4.208 4.350 0.027 0.000 0.191 27 E C 2.226 178.642 176.600 -0.307 0.000 0.982 27 E CA 1.002 56.895 56.400 -0.844 0.000 0.809 27 E CB -0.258 28.888 29.700 -0.923 0.000 0.756 27 E HN 0.017 nan 8.360 nan 0.000 0.459 28 L N 0.610 121.709 121.223 -0.207 0.000 2.131 28 L HA -0.128 4.228 4.340 0.027 0.000 0.210 28 L C 2.147 179.018 176.870 0.001 0.000 1.092 28 L CA 1.635 56.423 54.840 -0.086 0.000 0.759 28 L CB -0.837 41.181 42.059 -0.069 0.000 0.903 28 L HN 0.087 nan 8.230 nan 0.000 0.435 29 A N -1.132 121.710 122.820 0.036 0.000 1.897 29 A HA -0.152 4.185 4.320 0.027 0.000 0.215 29 A C 2.201 179.888 177.584 0.172 0.000 1.181 29 A CA 1.432 53.533 52.037 0.108 0.000 0.620 29 A CB -0.745 18.338 19.000 0.138 0.000 0.821 29 A HN 0.336 nan 8.150 nan 0.000 0.443 30 L N 0.299 121.632 121.223 0.184 0.000 2.083 30 L HA 0.016 4.372 4.340 0.027 0.000 0.209 30 L C 2.245 179.364 176.870 0.415 0.000 1.083 30 L CA 2.241 57.254 54.840 0.287 0.000 0.752 30 L CB -0.946 41.280 42.059 0.278 0.000 0.899 30 L HN 0.272 nan 8.230 nan 0.000 0.433 31 G N -1.196 107.747 108.800 0.239 0.000 2.471 31 G HA2 -0.238 3.738 3.960 0.027 0.000 0.219 31 G HA3 -0.238 3.738 3.960 0.027 0.000 0.219 31 G C 1.734 176.797 174.900 0.271 0.000 1.125 31 G CA 0.616 45.856 45.100 0.233 0.000 0.775 31 G HN 0.346 nan 8.290 nan 0.000 0.548 32 R N -0.987 119.654 120.500 0.234 0.000 2.127 32 R HA 0.181 4.538 4.340 0.027 0.000 0.217 32 R C 2.041 178.492 176.300 0.253 0.000 1.074 32 R CA 0.433 56.650 56.100 0.193 0.000 0.991 32 R CB -0.445 29.931 30.300 0.127 0.000 0.895 32 R HN 0.397 nan 8.270 nan 0.000 0.450 33 F N -0.871 119.174 119.950 0.158 0.000 2.146 33 F HA -0.165 4.380 4.527 0.031 0.000 0.298 33 F C 1.429 177.316 175.800 0.145 0.000 1.096 33 F CA 1.336 59.409 58.000 0.122 0.000 1.275 33 F CB -0.201 38.837 39.000 0.062 0.000 1.008 33 F HN 0.007 nan 8.300 nan 0.000 0.480 34 W N 1.285 122.764 121.300 0.298 0.000 2.358 34 W HA -0.202 4.473 4.660 0.026 0.000 0.303 34 W C 2.335 178.898 176.519 0.073 0.000 1.208 34 W CA 1.546 58.998 57.345 0.178 0.000 1.274 34 W CB -0.422 29.142 29.460 0.172 0.000 1.138 34 W HN -0.017 nan 8.180 nan 0.000 0.515 35 D N -1.475 119.126 120.400 0.334 0.000 2.097 35 D HA -0.251 4.405 4.640 0.027 0.000 0.195 35 D C 1.708 178.132 176.300 0.206 0.000 0.989 35 D CA 1.457 55.593 54.000 0.227 0.000 0.827 35 D CB -0.890 40.011 40.800 0.169 0.000 0.966 35 D HN 0.232 nan 8.370 nan 0.000 0.456 36 Y N 0.475 120.791 120.300 0.027 0.000 2.263 36 Y HA -0.133 4.423 4.550 0.010 0.000 0.292 36 Y C 2.182 178.093 175.900 0.019 0.000 1.130 36 Y CA 0.562 58.686 58.100 0.039 0.000 1.179 36 Y CB 0.017 38.453 38.460 -0.040 0.000 0.998 36 Y HN -0.088 nan 8.280 nan 0.000 0.532 37 L N 0.719 121.869 121.223 -0.123 0.000 2.056 37 L HA -0.161 4.195 4.340 0.027 0.000 0.207 37 L C 2.274 179.070 176.870 -0.123 0.000 1.078 37 L CA 1.654 56.334 54.840 -0.266 0.000 0.749 37 L CB -0.645 41.116 42.059 -0.497 0.000 0.901 37 L HN 0.060 nan 8.230 nan 0.000 0.433 38 R N -1.557 118.957 120.500 0.024 0.000 2.105 38 R HA -0.250 4.107 4.340 0.027 0.000 0.239 38 R C 2.084 178.415 176.300 0.052 0.000 1.135 38 R CA 1.982 58.132 56.100 0.083 0.000 0.967 38 R CB -0.725 29.681 30.300 0.177 0.000 0.861 38 R HN 0.605 nan 8.270 nan 0.000 0.442 39 W N 0.715 121.926 121.300 -0.148 0.000 2.443 39 W HA -0.104 4.567 4.660 0.018 0.000 0.296 39 W C 1.773 178.144 176.519 -0.248 0.000 1.202 39 W CA 0.657 57.886 57.345 -0.193 0.000 1.312 39 W CB -0.451 28.860 29.460 -0.249 0.000 1.120 39 W HN -0.276 nan 8.180 nan 0.000 0.536 40 V N 1.307 120.904 119.914 -0.530 0.000 2.233 40 V HA -0.410 3.726 4.120 0.027 0.000 0.247 40 V C 2.457 178.237 176.094 -0.523 0.000 1.050 40 V CA 2.644 64.514 62.300 -0.717 0.000 1.010 40 V CB -1.381 30.166 31.823 -0.460 0.000 0.637 40 V HN 0.333 nan 8.190 nan 0.000 0.444 41 Q N 0.607 120.211 119.800 -0.326 0.000 2.224 41 Q HA -0.313 4.043 4.340 0.027 0.000 0.213 41 Q C 2.063 177.923 176.000 -0.234 0.000 0.998 41 Q CA 3.031 58.696 55.803 -0.231 0.000 0.895 41 Q CB -0.638 28.021 28.738 -0.132 0.000 0.926 41 Q HN 0.840 nan 8.270 nan 0.000 0.417 42 T N -1.954 112.440 114.554 -0.267 0.000 2.977 42 T HA -0.128 4.238 4.350 0.027 0.000 0.271 42 T C 1.034 175.585 174.700 -0.248 0.000 1.105 42 T CA 0.827 62.795 62.100 -0.221 0.000 1.116 42 T CB -0.532 68.211 68.868 -0.208 0.000 0.878 42 T HN 0.493 nan 8.240 nan 0.000 0.509 43 L N 2.021 123.037 121.223 -0.345 0.000 3.833 43 L HA -0.195 4.161 4.340 0.027 0.000 0.447 43 L C 0.822 177.549 176.870 -0.237 0.000 1.213 43 L CA 0.124 54.771 54.840 -0.320 0.000 0.801 43 L CB -2.291 39.607 42.059 -0.269 0.000 1.676 43 L HN 0.711 nan 8.230 nan 0.000 0.883 44 S N -1.679 113.867 115.700 -0.256 0.000 2.603 44 S HA 0.208 4.694 4.470 0.027 0.000 0.268 44 S C 1.341 175.866 174.600 -0.125 0.000 1.317 44 S CA -0.656 57.455 58.200 -0.149 0.000 1.012 44 S CB 1.538 64.671 63.200 -0.111 0.000 0.926 44 S HN 0.287 nan 8.310 nan 0.000 0.539 45 E N 0.762 120.926 120.200 -0.060 0.000 2.233 45 E HA -0.199 4.168 4.350 0.027 0.000 0.199 45 E C 1.821 178.409 176.600 -0.020 0.000 1.004 45 E CA 1.199 57.581 56.400 -0.030 0.000 0.819 45 E CB -0.249 29.447 29.700 -0.006 0.000 0.738 45 E HN 0.710 nan 8.360 nan 0.000 0.478 46 Q N 0.244 120.040 119.800 -0.007 0.000 2.172 46 Q HA -0.056 4.301 4.340 0.027 0.000 0.200 46 Q C 2.224 178.237 176.000 0.022 0.000 0.964 46 Q CA 0.561 56.398 55.803 0.055 0.000 0.855 46 Q CB 0.204 29.027 28.738 0.143 0.000 0.918 46 Q HN 0.172 nan 8.270 nan 0.000 0.444 47 V N 0.614 120.414 119.914 -0.189 0.000 2.453 47 V HA -0.215 3.921 4.120 0.027 0.000 0.247 47 V C 2.191 178.149 176.094 -0.226 0.000 1.048 47 V CA 1.428 63.450 62.300 -0.463 0.000 1.049 47 V CB -0.309 31.018 31.823 -0.827 0.000 0.672 47 V HN 0.346 nan 8.190 nan 0.000 0.457 48 Q N -0.738 118.976 119.800 -0.142 0.000 2.167 48 Q HA -0.176 4.180 4.340 0.027 0.000 0.202 48 Q C 2.348 178.359 176.000 0.018 0.000 0.970 48 Q CA 1.170 56.949 55.803 -0.039 0.000 0.855 48 Q CB -0.015 28.720 28.738 -0.004 0.000 0.911 48 Q HN 0.575 nan 8.270 nan 0.000 0.438 49 E N 0.896 121.108 120.200 0.020 0.000 2.015 49 E HA -0.183 4.183 4.350 0.027 0.000 0.191 49 E C 1.606 178.244 176.600 0.063 0.000 0.991 49 E CA 1.233 57.661 56.400 0.046 0.000 0.802 49 E CB -0.019 29.714 29.700 0.055 0.000 0.759 49 E HN 0.439 nan 8.360 nan 0.000 0.447 50 E N 0.530 120.780 120.200 0.084 0.000 2.418 50 E HA -0.019 4.347 4.350 0.027 0.000 0.197 50 E C 2.082 178.741 176.600 0.098 0.000 1.026 50 E CA -0.043 56.428 56.400 0.118 0.000 0.862 50 E CB 0.089 29.916 29.700 0.212 0.000 0.799 50 E HN 0.130 nan 8.360 nan 0.000 0.518 51 L N 0.319 121.575 121.223 0.055 0.000 2.179 51 L HA -0.056 4.300 4.340 0.027 0.000 0.208 51 L C 1.770 178.693 176.870 0.088 0.000 1.096 51 L CA 0.802 55.674 54.840 0.053 0.000 0.779 51 L CB 0.162 42.226 42.059 0.009 0.000 0.922 51 L HN 0.211 nan 8.230 nan 0.000 0.443 52 L N -1.425 119.846 121.223 0.081 0.000 2.446 52 L HA -0.003 4.353 4.340 0.027 0.000 0.219 52 L C 2.436 179.337 176.870 0.052 0.000 1.116 52 L CA 0.636 55.516 54.840 0.066 0.000 0.844 52 L CB -0.213 41.877 42.059 0.052 0.000 0.970 52 L HN 0.230 nan 8.230 nan 0.000 0.457 53 S N -1.108 114.627 115.700 0.059 0.000 2.478 53 S HA -0.053 4.433 4.470 0.027 0.000 0.222 53 S C 1.273 175.907 174.600 0.057 0.000 1.008 53 S CA 0.331 58.563 58.200 0.053 0.000 0.928 53 S CB 0.096 63.332 63.200 0.059 0.000 0.781 53 S HN 0.492 nan 8.310 nan 0.000 0.518 54 S N 0.409 116.151 115.700 0.070 0.000 3.695 54 S HA -0.311 4.176 4.470 0.027 0.000 0.310 54 S C 0.803 175.455 174.600 0.086 0.000 1.166 54 S CA 1.007 59.252 58.200 0.075 0.000 0.882 54 S CB -2.634 60.600 63.200 0.058 0.000 0.949 54 S HN 0.824 nan 8.310 nan 0.000 0.540 55 Q N 0.005 119.870 119.800 0.108 0.000 2.096 55 Q HA 0.034 4.391 4.340 0.027 0.000 0.197 55 Q C 1.954 178.061 176.000 0.179 0.000 0.964 55 Q CA 1.533 57.408 55.803 0.121 0.000 0.838 55 Q CB -0.233 28.587 28.738 0.136 0.000 0.906 55 Q HN 0.649 nan 8.270 nan 0.000 0.444 56 V N 1.011 121.072 119.914 0.246 0.000 2.282 56 V HA -0.293 3.843 4.120 0.027 0.000 0.249 56 V C 2.258 178.518 176.094 0.276 0.000 1.057 56 V CA 2.332 64.858 62.300 0.376 0.000 1.032 56 V CB -0.754 31.199 31.823 0.216 0.000 0.645 56 V HN 0.514 nan 8.190 nan 0.000 0.447 57 T N -1.362 113.285 114.554 0.154 0.000 2.867 57 T HA -0.202 4.164 4.350 0.027 0.000 0.268 57 T C 1.903 176.651 174.700 0.081 0.000 1.057 57 T CA 1.350 63.515 62.100 0.109 0.000 1.136 57 T CB -0.129 68.787 68.868 0.080 0.000 0.874 57 T HN 0.504 nan 8.240 nan 0.000 0.466 58 Q N 0.199 120.039 119.800 0.067 0.000 2.083 58 Q HA -0.037 4.320 4.340 0.027 0.000 0.198 58 Q C 2.446 178.443 176.000 -0.005 0.000 0.969 58 Q CA 0.893 56.716 55.803 0.033 0.000 0.838 58 Q CB 0.071 28.827 28.738 0.029 0.000 0.900 58 Q HN 0.279 nan 8.270 nan 0.000 0.436 59 E N 0.159 120.330 120.200 -0.048 0.000 2.152 59 E HA -0.129 4.238 4.350 0.027 0.000 0.192 59 E C 1.837 178.313 176.600 -0.207 0.000 0.983 59 E CA 0.410 56.687 56.400 -0.206 0.000 0.818 59 E CB 0.125 29.545 29.700 -0.468 0.000 0.758 59 E HN 0.199 nan 8.360 nan 0.000 0.467 60 L N 1.138 122.321 121.223 -0.067 0.000 2.046 60 L HA -0.133 4.224 4.340 0.027 0.000 0.208 60 L C 2.511 179.457 176.870 0.127 0.000 1.077 60 L CA 1.640 56.511 54.840 0.052 0.000 0.747 60 L CB -0.753 41.389 42.059 0.138 0.000 0.896 60 L HN 0.043 nan 8.230 nan 0.000 0.432 61 R N -0.861 119.689 120.500 0.083 0.000 2.148 61 R HA -0.056 4.300 4.340 0.027 0.000 0.223 61 R C 2.089 178.423 176.300 0.055 0.000 1.088 61 R CA 1.145 57.292 56.100 0.079 0.000 0.985 61 R CB -0.111 30.220 30.300 0.053 0.000 0.880 61 R HN 0.342 nan 8.270 nan 0.000 0.451 62 A N 0.888 123.722 122.820 0.024 0.000 1.929 62 A HA 0.070 4.406 4.320 0.027 0.000 0.216 62 A C 1.111 178.714 177.584 0.032 0.000 1.176 62 A CA 0.549 52.593 52.037 0.011 0.000 0.628 62 A CB -0.247 18.740 19.000 -0.023 0.000 0.816 62 A HN 0.254 nan 8.150 nan 0.000 0.444 66 E N 1.185 121.411 120.200 0.044 0.000 2.204 66 E HA -0.056 4.310 4.350 0.027 0.000 0.194 66 E C 0.290 176.933 176.600 0.072 0.000 0.989 66 E CA 0.943 57.374 56.400 0.051 0.000 0.824 66 E CB 0.267 29.998 29.700 0.053 0.000 0.756 66 E HN 0.111 nan 8.360 nan 0.000 0.477 70 E N 1.763 122.013 120.200 0.084 0.000 2.233 70 E HA -0.178 4.188 4.350 0.027 0.000 0.199 70 E C 1.698 178.390 176.600 0.153 0.000 1.004 70 E CA 1.333 57.808 56.400 0.124 0.000 0.819 70 E CB 0.041 29.829 29.700 0.146 0.000 0.738 70 E HN 0.180 nan 8.360 nan 0.000 0.478 71 L N 0.757 122.027 121.223 0.079 0.000 2.071 71 L HA -0.041 4.315 4.340 0.027 0.000 0.201 71 L C 2.128 178.983 176.870 -0.026 0.000 1.076 71 L CA 1.863 56.661 54.840 -0.071 0.000 0.755 71 L CB -0.529 41.352 42.059 -0.296 0.000 0.915 71 L HN -0.057 nan 8.230 nan 0.000 0.445 72 K N -0.006 120.373 120.400 -0.036 0.000 2.089 72 K HA -0.246 4.090 4.320 0.027 0.000 0.210 72 K C 1.778 178.386 176.600 0.013 0.000 1.048 72 K CA 1.959 58.229 56.287 -0.029 0.000 0.926 72 K CB -0.409 32.078 32.500 -0.023 0.000 0.714 72 K HN 0.422 nan 8.250 nan 0.000 0.448 73 A N -0.104 122.750 122.820 0.057 0.000 1.968 73 A HA -0.117 4.219 4.320 0.027 0.000 0.217 73 A C 2.006 179.676 177.584 0.144 0.000 1.169 73 A CA 1.009 53.097 52.037 0.085 0.000 0.638 73 A CB -0.705 18.351 19.000 0.094 0.000 0.812 73 A HN 0.582 nan 8.150 nan 0.000 0.446 74 Y N 0.818 121.127 120.300 0.015 0.000 2.184 74 Y HA -0.122 4.445 4.550 0.028 0.000 0.290 74 Y C 2.352 178.266 175.900 0.023 0.000 1.129 74 Y CA 1.925 60.049 58.100 0.039 0.000 1.144 74 Y CB -0.355 38.143 38.460 0.064 0.000 0.995 74 Y HN 0.367 nan 8.280 nan 0.000 0.513 75 K N -0.751 119.612 120.400 -0.062 0.000 2.026 75 K HA -0.147 4.189 4.320 0.027 0.000 0.208 75 K C 2.269 178.827 176.600 -0.069 0.000 1.048 75 K CA 1.811 58.009 56.287 -0.148 0.000 0.929 75 K CB -0.378 32.029 32.500 -0.155 0.000 0.713 75 K HN 0.200 nan 8.250 nan 0.000 0.439 76 S N 0.961 116.642 115.700 -0.031 0.000 2.370 76 S HA -0.184 4.303 4.470 0.027 0.000 0.226 76 S C 1.726 176.326 174.600 0.000 0.000 1.033 76 S CA 1.703 59.900 58.200 -0.005 0.000 1.011 76 S CB -0.237 62.965 63.200 0.003 0.000 0.852 76 S HN 0.589 nan 8.310 nan 0.000 0.457 77 E N 0.279 120.477 120.200 -0.003 0.000 2.482 77 E HA 0.015 4.382 4.350 0.027 0.000 0.196 77 E C 1.586 178.161 176.600 -0.043 0.000 1.047 77 E CA 0.322 56.722 56.400 -0.000 0.000 0.869 77 E CB -0.059 29.669 29.700 0.047 0.000 0.836 77 E HN 0.383 nan 8.360 nan 0.000 0.520 78 L N 0.553 121.723 121.223 -0.088 0.000 2.567 78 L HA 0.105 4.461 4.340 0.027 0.000 0.225 78 L C 1.922 178.776 176.870 -0.027 0.000 1.119 78 L CA 0.417 55.197 54.840 -0.099 0.000 0.871 78 L CB 0.288 42.260 42.059 -0.146 0.000 1.036 78 L HN 0.081 nan 8.230 nan 0.000 0.459 79 E N -0.190 120.025 120.200 0.026 0.000 2.030 79 E HA -0.148 4.218 4.350 0.027 0.000 0.189 79 E C 1.874 178.458 176.600 -0.027 0.000 0.974 79 E CA 0.668 57.085 56.400 0.030 0.000 0.807 79 E CB 0.110 29.843 29.700 0.054 0.000 0.771 79 E HN 0.278 nan 8.360 nan 0.000 0.451 80 E N 0.064 120.255 120.200 -0.016 0.000 2.273 80 E HA -0.208 4.158 4.350 0.027 0.000 0.198 80 E C 0.221 176.801 176.600 -0.035 0.000 1.002 80 E CA 0.641 57.030 56.400 -0.019 0.000 0.828 80 E CB 0.161 29.857 29.700 -0.007 0.000 0.747 80 E HN 0.014 nan 8.360 nan 0.000 0.491 94 S N -0.269 115.445 115.700 0.023 0.000 2.577 94 S HA 0.112 4.598 4.470 0.027 0.000 0.219 94 S C 1.226 175.772 174.600 -0.089 0.000 0.962 94 S CA 0.237 58.394 58.200 -0.073 0.000 0.921 94 S CB 0.402 63.618 63.200 0.025 0.000 0.789 94 S HN 0.224 nan 8.310 nan 0.000 0.497 95 K N 1.070 121.436 120.400 -0.058 0.000 2.161 95 K HA 0.149 4.485 4.320 0.027 0.000 0.205 95 K C 1.680 178.239 176.600 -0.068 0.000 1.035 95 K CA 0.579 56.834 56.287 -0.053 0.000 0.970 95 K CB -0.003 32.480 32.500 -0.029 0.000 0.866 95 K HN 0.214 nan 8.250 nan 0.000 0.461 96 E N 1.133 121.299 120.200 -0.057 0.000 2.070 96 E HA -0.255 4.111 4.350 0.027 0.000 0.197 96 E C 2.027 178.574 176.600 -0.089 0.000 1.004 96 E CA 1.325 57.691 56.400 -0.056 0.000 0.805 96 E CB -0.177 29.501 29.700 -0.037 0.000 0.744 96 E HN 0.151 nan 8.360 nan 0.000 0.451 97 L N 1.483 122.623 121.223 -0.138 0.000 1.963 97 L HA -0.335 4.021 4.340 0.027 0.000 0.220 97 L C 2.606 179.371 176.870 -0.175 0.000 1.076 97 L CA 2.483 57.201 54.840 -0.204 0.000 0.772 97 L CB -0.500 41.331 42.059 -0.379 0.000 0.892 97 L HN 0.088 nan 8.230 nan 0.000 0.435 98 Q N -0.769 118.932 119.800 -0.165 0.000 2.364 98 Q HA -0.109 4.248 4.340 0.027 0.000 0.209 98 Q C 1.744 177.685 176.000 -0.098 0.000 0.977 98 Q CA 1.549 57.273 55.803 -0.132 0.000 0.885 98 Q CB -0.203 28.468 28.738 -0.112 0.000 0.941 98 Q HN 0.610 nan 8.270 nan 0.000 0.464 99 A N -0.079 122.691 122.820 -0.083 0.000 2.021 99 A HA 0.296 4.633 4.320 0.027 0.000 0.216 99 A C 2.182 179.730 177.584 -0.061 0.000 1.163 99 A CA 0.872 52.873 52.037 -0.060 0.000 0.676 99 A CB -0.540 18.433 19.000 -0.045 0.000 0.818 99 A HN 0.520 nan 8.150 nan 0.000 0.453 100 A N -0.719 122.057 122.820 -0.074 0.000 2.021 100 A HA -0.038 4.299 4.320 0.027 0.000 0.216 100 A C 2.077 179.603 177.584 -0.096 0.000 1.163 100 A CA 1.395 53.392 52.037 -0.068 0.000 0.676 100 A CB -0.330 18.631 19.000 -0.064 0.000 0.818 100 A HN 0.618 nan 8.150 nan 0.000 0.453 101 Q N -0.367 119.355 119.800 -0.130 0.000 2.096 101 Q HA 0.038 4.394 4.340 0.027 0.000 0.197 101 Q C 1.937 177.864 176.000 -0.121 0.000 0.964 101 Q CA 1.092 56.797 55.803 -0.164 0.000 0.838 101 Q CB -0.275 28.352 28.738 -0.185 0.000 0.906 101 Q HN 0.529 nan 8.270 nan 0.000 0.444 102 A N 0.469 123.232 122.820 -0.094 0.000 2.216 102 A HA -0.074 4.262 4.320 0.027 0.000 0.214 102 A C 1.829 179.377 177.584 -0.059 0.000 1.160 102 A CA 0.604 52.597 52.037 -0.072 0.000 0.725 102 A CB -0.227 18.737 19.000 -0.059 0.000 0.784 102 A HN 0.294 nan 8.150 nan 0.000 0.472 103 R N -1.545 118.920 120.500 -0.058 0.000 2.064 103 R HA 0.100 4.456 4.340 0.027 0.000 0.221 103 R C 2.021 178.297 176.300 -0.041 0.000 1.136 103 R CA 1.002 57.079 56.100 -0.038 0.000 0.980 103 R CB -0.427 29.859 30.300 -0.024 0.000 0.876 103 R HN 0.468 nan 8.270 nan 0.000 0.437 104 L N 0.777 121.970 121.223 -0.051 0.000 2.131 104 L HA -0.027 4.330 4.340 0.027 0.000 0.210 104 L C 1.921 178.733 176.870 -0.096 0.000 1.092 104 L CA 1.964 56.773 54.840 -0.053 0.000 0.759 104 L CB -0.720 41.311 42.059 -0.046 0.000 0.903 104 L HN 0.215 nan 8.230 nan 0.000 0.435 105 G N -0.814 107.929 108.800 -0.095 0.000 2.511 105 G HA2 -0.312 3.664 3.960 0.027 0.000 0.216 105 G HA3 -0.312 3.664 3.960 0.027 0.000 0.216 105 G C 1.635 176.486 174.900 -0.082 0.000 1.218 105 G CA 0.982 46.024 45.100 -0.096 0.000 0.788 105 G HN 0.616 nan 8.290 nan 0.000 0.560 106 A N 0.555 123.339 122.820 -0.059 0.000 1.927 106 A HA -0.057 4.280 4.320 0.027 0.000 0.220 106 A C 1.441 179.000 177.584 -0.043 0.000 1.185 106 A CA 1.765 53.776 52.037 -0.043 0.000 0.639 106 A CB -0.601 18.381 19.000 -0.031 0.000 0.820 106 A HN 0.378 nan 8.150 nan 0.000 0.451 110 D N 0.540 120.942 120.400 0.003 0.000 2.097 110 D HA -0.081 4.575 4.640 0.027 0.000 0.197 110 D C 1.835 178.141 176.300 0.011 0.000 0.984 110 D CA 1.194 55.192 54.000 -0.002 0.000 0.826 110 D CB 0.116 40.911 40.800 -0.009 0.000 0.973 110 D HN 0.017 nan 8.370 nan 0.000 0.460 111 V N 0.230 120.175 119.914 0.052 0.000 2.261 111 V HA -0.273 3.863 4.120 0.027 0.000 0.246 111 V C 2.711 178.836 176.094 0.052 0.000 1.047 111 V CA 1.674 64.010 62.300 0.061 0.000 1.015 111 V CB -0.428 31.485 31.823 0.149 0.000 0.642 111 V HN 0.405 nan 8.190 nan 0.000 0.446 112 C N 0.989 120.343 119.300 0.090 0.000 2.432 112 C HA -0.086 4.390 4.460 0.027 0.000 0.277 112 C C 2.971 177.986 174.990 0.043 0.000 1.249 112 C CA 1.038 60.101 59.018 0.076 0.000 1.725 112 C CB -1.571 26.228 27.740 0.098 0.000 2.028 112 C HN 0.632 nan 8.230 nan 0.000 0.477 113 G N -0.432 108.385 108.800 0.028 0.000 2.462 113 G HA2 -0.224 3.752 3.960 0.027 0.000 0.220 113 G HA3 -0.224 3.752 3.960 0.027 0.000 0.220 113 G C 1.796 176.697 174.900 0.002 0.000 1.121 113 G CA 0.913 46.020 45.100 0.011 0.000 0.758 113 G HN 0.615 nan 8.290 nan 0.000 0.559 114 R N -0.378 120.117 120.500 -0.008 0.000 2.093 114 R HA 0.257 4.614 4.340 0.027 0.000 0.224 114 R C 2.509 178.821 176.300 0.019 0.000 1.101 114 R CA 0.516 56.603 56.100 -0.022 0.000 0.979 114 R CB -0.303 29.965 30.300 -0.053 0.000 0.877 114 R HN 0.382 nan 8.270 nan 0.000 0.441 115 L N -0.800 120.434 121.223 0.018 0.000 2.179 115 L HA -0.038 4.318 4.340 0.027 0.000 0.208 115 L C 1.818 178.742 176.870 0.089 0.000 1.096 115 L CA 0.535 55.393 54.840 0.030 0.000 0.779 115 L CB -0.126 41.932 42.059 -0.001 0.000 0.922 115 L HN 0.011 nan 8.230 nan 0.000 0.443 116 V N -0.197 119.756 119.914 0.065 0.000 3.217 116 V HA -0.193 3.944 4.120 0.027 0.000 0.264 116 V C 2.264 178.393 176.094 0.058 0.000 1.135 116 V CA 1.258 63.595 62.300 0.062 0.000 1.142 116 V CB 0.046 31.894 31.823 0.042 0.000 0.754 116 V HN 0.515 nan 8.190 nan 0.000 0.484 117 Q N -0.783 119.056 119.800 0.065 0.000 2.165 117 Q HA -0.175 4.182 4.340 0.027 0.000 0.197 117 Q C 2.207 178.247 176.000 0.068 0.000 0.952 117 Q CA 1.293 57.125 55.803 0.048 0.000 0.848 117 Q CB -0.194 28.563 28.738 0.032 0.000 0.931 117 Q HN 0.697 nan 8.270 nan 0.000 0.470 118 Y N 1.550 121.840 120.300 -0.016 0.000 2.114 118 Y HA -0.277 4.287 4.550 0.024 0.000 0.284 118 Y C 2.503 178.395 175.900 -0.013 0.000 1.143 118 Y CA 2.340 60.431 58.100 -0.014 0.000 1.135 118 Y CB -0.221 38.226 38.460 -0.020 0.000 0.980 118 Y HN 0.086 nan 8.280 nan 0.000 0.499 119 R N 0.193 120.763 120.500 0.115 0.000 2.103 119 R HA -0.167 4.189 4.340 0.027 0.000 0.242 119 R C 2.395 178.653 176.300 -0.070 0.000 1.142 119 R CA 1.962 58.073 56.100 0.018 0.000 0.960 119 R CB -1.122 29.223 30.300 0.075 0.000 0.858 119 R HN 0.524 nan 8.270 nan 0.000 0.439 120 G N 0.509 109.285 108.800 -0.039 0.000 2.418 120 G HA2 -0.252 3.725 3.960 0.027 0.000 0.217 120 G HA3 -0.252 3.725 3.960 0.027 0.000 0.217 120 G C 1.043 175.892 174.900 -0.085 0.000 1.158 120 G CA 0.891 45.962 45.100 -0.047 0.000 0.771 120 G HN 0.523 nan 8.290 nan 0.000 0.545 121 E N -0.088 120.038 120.200 -0.123 0.000 2.347 121 E HA 0.028 4.394 4.350 0.027 0.000 0.196 121 E C 2.457 178.937 176.600 -0.201 0.000 1.008 121 E CA 0.164 56.479 56.400 -0.141 0.000 0.852 121 E CB 0.171 29.795 29.700 -0.128 0.000 0.783 121 E HN 0.345 nan 8.360 nan 0.000 0.505 122 V N 1.768 121.510 119.914 -0.286 0.000 2.379 122 V HA -0.191 3.946 4.120 0.027 0.000 0.243 122 V C 1.952 177.959 176.094 -0.145 0.000 1.035 122 V CA 1.430 63.566 62.300 -0.274 0.000 1.035 122 V CB -0.203 31.385 31.823 -0.391 0.000 0.673 122 V HN 0.278 nan 8.190 nan 0.000 0.457 123 Q N 0.392 120.126 119.800 -0.110 0.000 2.491 123 Q HA 0.278 4.635 4.340 0.027 0.000 0.214 123 Q C 0.470 176.438 176.000 -0.054 0.000 0.970 123 Q CA 0.594 56.359 55.803 -0.064 0.000 0.960 123 Q CB -0.204 28.508 28.738 -0.043 0.000 0.996 123 Q HN 0.604 nan 8.270 nan 0.000 0.524 127 G N -0.022 108.761 108.800 -0.028 0.000 2.269 127 G HA2 -0.300 3.676 3.960 0.027 0.000 0.277 127 G HA3 -0.300 3.676 3.960 0.027 0.000 0.277 127 G C 0.420 175.309 174.900 -0.019 0.000 1.008 127 G CA 1.054 46.140 45.100 -0.022 0.000 0.774 127 G HN 0.568 nan 8.290 nan 0.000 0.511 128 Q N -0.239 119.547 119.800 -0.023 0.000 2.317 128 Q HA 0.591 4.947 4.340 0.027 0.000 0.229 128 Q C 0.568 176.559 176.000 -0.016 0.000 0.984 128 Q CA -0.164 55.629 55.803 -0.017 0.000 0.911 128 Q CB 0.790 29.517 28.738 -0.018 0.000 1.217 128 Q HN 0.306 nan 8.270 nan 0.000 0.501 129 S N 0.257 115.951 115.700 -0.009 0.000 2.593 129 S HA -0.033 4.453 4.470 0.027 0.000 0.300 129 S C 0.679 175.279 174.600 -0.001 0.000 1.267 129 S CA 0.436 58.635 58.200 -0.002 0.000 1.065 129 S CB 0.057 63.257 63.200 0.001 0.000 0.807 129 S HN 0.697 nan 8.310 nan 0.000 0.499 130 T N 1.819 116.380 114.554 0.013 0.000 3.054 130 T HA 0.274 4.640 4.350 0.027 0.000 0.255 130 T C 1.294 176.038 174.700 0.073 0.000 1.035 130 T CA -0.363 61.758 62.100 0.035 0.000 0.941 130 T CB 0.133 69.037 68.868 0.059 0.000 1.026 130 T HN 0.635 nan 8.240 nan 0.000 0.533 131 E N 1.972 122.197 120.200 0.043 0.000 2.070 131 E HA -0.216 4.151 4.350 0.027 0.000 0.197 131 E C 2.031 178.654 176.600 0.038 0.000 1.004 131 E CA 1.284 57.705 56.400 0.036 0.000 0.805 131 E CB -0.090 29.620 29.700 0.016 0.000 0.744 131 E HN 0.717 nan 8.360 nan 0.000 0.451 132 E N 0.372 120.592 120.200 0.033 0.000 2.204 132 E HA -0.136 4.231 4.350 0.027 0.000 0.194 132 E C 2.290 178.922 176.600 0.054 0.000 0.989 132 E CA 0.298 56.715 56.400 0.030 0.000 0.824 132 E CB 0.030 29.741 29.700 0.019 0.000 0.756 132 E HN 0.242 nan 8.360 nan 0.000 0.477 133 L N 0.062 121.338 121.223 0.088 0.000 2.217 133 L HA -0.058 4.298 4.340 0.027 0.000 0.211 133 L C 2.704 179.704 176.870 0.216 0.000 1.107 133 L CA 0.696 55.627 54.840 0.153 0.000 0.783 133 L CB -0.089 42.059 42.059 0.148 0.000 0.919 133 L HN 0.051 nan 8.230 nan 0.000 0.442 134 R N -1.268 119.333 120.500 0.169 0.000 2.210 134 R HA -0.012 4.344 4.340 0.027 0.000 0.203 134 R C 2.068 178.357 176.300 -0.018 0.000 1.010 134 R CA 0.293 56.415 56.100 0.037 0.000 1.008 134 R CB 0.305 30.611 30.300 0.011 0.000 0.923 134 R HN 0.141 nan 8.270 nan 0.000 0.469 135 V N 0.310 120.227 119.914 0.005 0.000 2.453 135 V HA -0.159 3.977 4.120 0.027 0.000 0.247 135 V C 2.289 178.368 176.094 -0.026 0.000 1.048 135 V CA 1.515 63.804 62.300 -0.018 0.000 1.049 135 V CB -0.345 31.470 31.823 -0.013 0.000 0.672 135 V HN 0.250 nan 8.190 nan 0.000 0.457 136 R N -0.557 119.945 120.500 0.003 0.000 2.090 136 R HA -0.096 4.260 4.340 0.027 0.000 0.228 136 R C 2.237 178.568 176.300 0.051 0.000 1.110 136 R CA 1.323 57.423 56.100 -0.001 0.000 0.973 136 R CB -0.252 30.084 30.300 0.060 0.000 0.869 136 R HN 0.433 nan 8.270 nan 0.000 0.440 137 L N 0.447 121.708 121.223 0.063 0.000 2.046 137 L HA -0.049 4.307 4.340 0.027 0.000 0.208 137 L C 2.116 178.980 176.870 -0.010 0.000 1.077 137 L CA 2.178 57.040 54.840 0.037 0.000 0.747 137 L CB -0.566 41.417 42.059 -0.127 0.000 0.896 137 L HN 0.151 nan 8.230 nan 0.000 0.432 138 A N -1.615 121.167 122.820 -0.062 0.000 2.015 138 A HA -0.162 4.174 4.320 0.027 0.000 0.219 138 A C 2.492 180.051 177.584 -0.041 0.000 1.163 138 A CA 1.640 53.635 52.037 -0.070 0.000 0.646 138 A CB -0.907 18.042 19.000 -0.086 0.000 0.806 138 A HN 0.578 nan 8.150 nan 0.000 0.448 139 S N -1.216 114.453 115.700 -0.052 0.000 2.345 139 S HA -0.177 4.310 4.470 0.027 0.000 0.219 139 S C 2.066 176.638 174.600 -0.047 0.000 1.031 139 S CA 1.180 59.334 58.200 -0.077 0.000 0.984 139 S CB -0.622 62.491 63.200 -0.146 0.000 0.874 139 S HN 0.675 nan 8.310 nan 0.000 0.451 140 H N 1.194 120.252 119.070 -0.019 0.000 2.352 140 H HA -0.002 4.570 4.556 0.027 0.000 0.299 140 H C 2.140 177.455 175.328 -0.022 0.000 1.097 140 H CA 1.644 57.683 56.048 -0.014 0.000 1.311 140 H CB -0.540 29.215 29.762 -0.012 0.000 1.377 140 H HN 0.364 nan 8.280 nan 0.000 0.504 141 L N 0.108 121.382 121.223 0.085 0.000 2.141 141 L HA -0.142 4.214 4.340 0.027 0.000 0.209 141 L C 2.728 179.603 176.870 0.008 0.000 1.094 141 L CA 0.735 55.582 54.840 0.013 0.000 0.763 141 L CB -0.112 41.919 42.059 -0.048 0.000 0.908 141 L HN 0.146 nan 8.230 nan 0.000 0.437 142 R N 0.056 120.565 120.500 0.015 0.000 2.092 142 R HA -0.141 4.216 4.340 0.027 0.000 0.231 142 R C 2.163 178.492 176.300 0.049 0.000 1.119 142 R CA 0.963 57.080 56.100 0.029 0.000 0.970 142 R CB -0.214 30.096 30.300 0.017 0.000 0.864 142 R HN 0.306 nan 8.270 nan 0.000 0.440 143 K N 0.612 121.042 120.400 0.049 0.000 2.148 143 K HA -0.006 4.330 4.320 0.027 0.000 0.204 143 K C 2.075 178.716 176.600 0.068 0.000 1.050 143 K CA 0.793 57.117 56.287 0.062 0.000 0.942 143 K CB 0.022 32.567 32.500 0.075 0.000 0.724 143 K HN 0.075 nan 8.250 nan 0.000 0.446 144 L N -0.218 121.040 121.223 0.057 0.000 2.313 144 L HA -0.064 4.292 4.340 0.027 0.000 0.214 144 L C 2.237 179.127 176.870 0.034 0.000 1.119 144 L CA 0.704 55.568 54.840 0.039 0.000 0.809 144 L CB -0.099 41.972 42.059 0.020 0.000 0.933 144 L HN 0.089 nan 8.230 nan 0.000 0.449 145 R N -0.303 120.221 120.500 0.040 0.000 2.115 145 R HA -0.088 4.268 4.340 0.027 0.000 0.226 145 R C 2.209 178.667 176.300 0.263 0.000 1.100 145 R CA 0.781 56.938 56.100 0.095 0.000 0.980 145 R CB 0.066 30.454 30.300 0.146 0.000 0.875 145 R HN 0.106 nan 8.270 nan 0.000 0.445 146 K N 0.308 120.812 120.400 0.173 0.000 2.148 146 K HA -0.080 4.257 4.320 0.027 0.000 0.204 146 K C 1.951 178.643 176.600 0.154 0.000 1.050 146 K CA 1.141 57.524 56.287 0.159 0.000 0.942 146 K CB 0.044 32.606 32.500 0.103 0.000 0.724 146 K HN 0.242 nan 8.250 nan 0.000 0.446 147 R N 0.331 120.910 120.500 0.131 0.000 2.075 147 R HA 0.064 4.420 4.340 0.027 0.000 0.226 147 R C 2.530 178.920 176.300 0.150 0.000 1.114 147 R CA 0.551 56.718 56.100 0.111 0.000 0.972 147 R CB -0.443 29.900 30.300 0.072 0.000 0.869 147 R HN 0.077 nan 8.270 nan 0.000 0.437 148 L N 1.084 122.415 121.223 0.180 0.000 2.042 148 L HA -0.221 4.135 4.340 0.027 0.000 0.210 148 L C 2.505 179.615 176.870 0.400 0.000 1.076 148 L CA 1.279 56.270 54.840 0.253 0.000 0.749 148 L CB -0.482 41.683 42.059 0.177 0.000 0.893 148 L HN 0.190 nan 8.230 nan 0.000 0.432 149 L N -0.484 121.011 121.223 0.454 0.000 1.971 149 L HA -0.283 4.073 4.340 0.027 0.000 0.215 149 L C 2.941 179.919 176.870 0.180 0.000 1.072 149 L CA 1.785 56.805 54.840 0.300 0.000 0.758 149 L CB -0.602 41.590 42.059 0.223 0.000 0.889 149 L HN 0.365 nan 8.230 nan 0.000 0.433 150 R N -0.023 120.567 120.500 0.150 0.000 2.075 150 R HA -0.136 4.221 4.340 0.027 0.000 0.226 150 R C 1.587 177.952 176.300 0.108 0.000 1.114 150 R CA 1.669 57.833 56.100 0.108 0.000 0.972 150 R CB -0.330 30.021 30.300 0.084 0.000 0.869 150 R HN 0.314 nan 8.270 nan 0.000 0.437 151 D N 0.768 121.236 120.400 0.114 0.000 2.263 151 D HA -0.070 4.587 4.640 0.027 0.000 0.208 151 D C 1.471 177.845 176.300 0.123 0.000 0.971 151 D CA 1.311 55.367 54.000 0.093 0.000 0.867 151 D CB 0.152 40.994 40.800 0.071 0.000 0.929 151 D HN 0.433 nan 8.370 nan 0.000 0.492 152 A N 0.099 123.033 122.820 0.190 0.000 1.956 152 A HA -0.072 4.264 4.320 0.027 0.000 0.212 152 A C 1.932 179.673 177.584 0.262 0.000 1.188 152 A CA 0.661 52.877 52.037 0.298 0.000 0.675 152 A CB -0.085 19.144 19.000 0.382 0.000 0.845 152 A HN 0.029 nan 8.150 nan 0.000 0.455 153 D N 0.173 120.675 120.400 0.171 0.000 2.123 153 D HA -0.220 4.436 4.640 0.027 0.000 0.196 153 D C 1.490 177.862 176.300 0.119 0.000 0.992 153 D CA 1.858 55.929 54.000 0.118 0.000 0.833 153 D CB -0.020 40.827 40.800 0.079 0.000 0.954 153 D HN 0.548 nan 8.370 nan 0.000 0.455 154 D N -0.584 119.882 120.400 0.110 0.000 2.103 154 D HA -0.157 4.500 4.640 0.027 0.000 0.199 154 D C 2.235 178.591 176.300 0.093 0.000 0.978 154 D CA 0.422 54.472 54.000 0.084 0.000 0.829 154 D CB -0.140 40.696 40.800 0.060 0.000 0.981 154 D HN 0.066 nan 8.370 nan 0.000 0.464 155 L N 0.911 122.200 121.223 0.110 0.000 2.081 155 L HA -0.186 4.170 4.340 0.027 0.000 0.212 155 L C 2.150 179.117 176.870 0.163 0.000 1.080 155 L CA 1.804 56.690 54.840 0.076 0.000 0.754 155 L CB -1.135 40.934 42.059 0.018 0.000 0.893 155 L HN 0.231 nan 8.230 nan 0.000 0.433 156 Q N -0.432 119.543 119.800 0.292 0.000 2.020 156 Q HA -0.245 4.112 4.340 0.027 0.000 0.202 156 Q C 2.141 178.265 176.000 0.207 0.000 0.982 156 Q CA 2.187 58.186 55.803 0.327 0.000 0.838 156 Q CB 0.001 28.902 28.738 0.272 0.000 0.899 156 Q HN 0.609 nan 8.270 nan 0.000 0.423 157 K N -0.007 120.477 120.400 0.140 0.000 2.057 157 K HA -0.165 4.171 4.320 0.027 0.000 0.207 157 K C 2.164 178.822 176.600 0.098 0.000 1.049 157 K CA 1.135 57.484 56.287 0.103 0.000 0.931 157 K CB -0.266 32.279 32.500 0.076 0.000 0.714 157 K HN 0.060 nan 8.250 nan 0.000 0.440 158 R N 0.896 121.444 120.500 0.080 0.000 2.193 158 R HA -0.014 4.342 4.340 0.027 0.000 0.229 158 R C 2.014 178.341 176.300 0.044 0.000 1.110 158 R CA 0.768 56.894 56.100 0.043 0.000 0.988 158 R CB -0.049 30.248 30.300 -0.004 0.000 0.871 158 R HN 0.177 nan 8.270 nan 0.000 0.458 159 L N -1.552 119.732 121.223 0.102 0.000 2.298 159 L HA 0.134 4.491 4.340 0.027 0.000 0.209 159 L C 2.267 179.253 176.870 0.194 0.000 1.084 159 L CA 0.537 55.459 54.840 0.136 0.000 0.816 159 L CB -0.180 42.034 42.059 0.259 0.000 0.967 159 L HN 0.187 nan 8.230 nan 0.000 0.460 160 A N -0.294 122.636 122.820 0.183 0.000 1.930 160 A HA -0.126 4.211 4.320 0.027 0.000 0.217 160 A C 2.237 179.893 177.584 0.120 0.000 1.175 160 A CA 1.563 53.692 52.037 0.152 0.000 0.627 160 A CB -0.579 18.500 19.000 0.132 0.000 0.815 160 A HN 0.180 nan 8.150 nan 0.000 0.443 161 V N -1.832 118.154 119.914 0.120 0.000 2.488 161 V HA -0.209 3.927 4.120 0.027 0.000 0.246 161 V C 2.244 178.411 176.094 0.121 0.000 1.046 161 V CA 1.643 64.002 62.300 0.099 0.000 1.053 161 V CB -0.928 30.949 31.823 0.090 0.000 0.679 161 V HN 0.708 nan 8.190 nan 0.000 0.458 162 Y N 0.783 121.083 120.300 -0.001 0.000 2.207 162 Y HA -0.183 4.383 4.550 0.027 0.000 0.287 162 Y C 1.980 177.861 175.900 -0.032 0.000 1.156 162 Y CA 1.161 59.247 58.100 -0.024 0.000 1.182 162 Y CB 0.040 38.474 38.460 -0.045 0.000 0.979 162 Y HN 0.315 nan 8.280 nan 0.000 0.521 163 Q N 0.000 119.826 119.800 0.043 0.000 2.315 163 Q HA 0.000 4.356 4.340 0.027 0.000 0.214 163 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 163 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481