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 2pqn_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDFWPTLKDA YEPLYPQQLE ILRQQVVSEG GPTATIQSRF NYAWGLIKST DATA SEQUENCE DVNDERLGVK ILTDIYKEAE SRRRECLYYL TIGCYKLGEY SMAKRYVDTL DATA SEQUENCE FEHERNNKQV GALKSMVEDK IQKETL 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.086 176.094 -0.014 0.000 1.182 4 V CA 0.000 62.303 62.300 0.004 0.000 1.235 4 V CB 0.000 31.830 31.823 0.011 0.000 1.184 5 D N 3.644 124.029 120.400 -0.026 0.000 2.645 5 D HA 0.438 5.083 4.640 0.009 0.000 0.228 5 D C 0.134 176.396 176.300 -0.063 0.000 1.148 5 D CA -0.396 53.601 54.000 -0.005 0.000 0.860 5 D CB 2.138 42.955 40.800 0.028 0.000 1.548 5 D HN 0.334 nan 8.370 nan 0.000 0.460 6 F N 1.073 120.891 119.950 -0.219 0.000 2.163 6 F HA 0.242 4.775 4.527 0.010 0.000 0.297 6 F C 0.250 175.697 175.800 -0.589 0.000 1.094 6 F CA 0.951 58.676 58.000 -0.458 0.000 1.290 6 F CB 0.337 38.946 39.000 -0.651 0.000 1.017 6 F HN 0.271 nan 8.300 nan 0.000 0.483 7 W N 0.907 122.078 121.300 -0.215 0.000 2.820 7 W HA 0.321 4.986 4.660 0.007 0.000 0.350 7 W C -2.092 174.273 176.519 -0.256 0.000 1.116 7 W CA -2.061 54.995 57.345 -0.481 0.000 1.146 7 W CB 0.308 29.070 29.460 -1.164 0.000 1.433 7 W HN -0.249 nan 8.180 nan 0.000 0.561 8 P HA 0.111 nan 4.420 nan 0.000 0.274 8 P C 0.052 177.520 177.300 0.281 0.000 1.256 8 P CA 0.123 63.322 63.100 0.165 0.000 0.795 8 P CB 1.041 32.836 31.700 0.158 0.000 1.038 9 T N -1.789 112.931 114.554 0.277 0.000 2.847 9 T HA 0.156 4.511 4.350 0.009 0.000 0.279 9 T C 1.215 176.065 174.700 0.250 0.000 0.984 9 T CA -0.700 61.545 62.100 0.243 0.000 0.988 9 T CB 0.349 69.322 68.868 0.175 0.000 1.040 9 T HN 0.187 nan 8.240 nan 0.000 0.528 10 L N 0.712 122.025 121.223 0.149 0.000 2.046 10 L HA 0.093 4.438 4.340 0.009 0.000 0.208 10 L C 2.616 179.638 176.870 0.253 0.000 1.077 10 L CA 1.893 56.810 54.840 0.129 0.000 0.747 10 L CB -1.147 40.888 42.059 -0.041 0.000 0.896 10 L HN 0.919 nan 8.230 nan 0.000 0.432 11 K N -0.406 120.105 120.400 0.184 0.000 2.059 11 K HA -0.244 4.081 4.320 0.009 0.000 0.212 11 K C 1.744 178.478 176.600 0.224 0.000 1.050 11 K CA 2.088 58.489 56.287 0.189 0.000 0.927 11 K CB -0.238 32.330 32.500 0.113 0.000 0.714 11 K HN 0.370 nan 8.250 nan 0.000 0.447 12 D N 0.054 120.597 120.400 0.239 0.000 2.149 12 D HA -0.162 4.483 4.640 0.009 0.000 0.198 12 D C 1.732 178.156 176.300 0.207 0.000 0.990 12 D CA 1.459 55.618 54.000 0.264 0.000 0.839 12 D CB -0.337 40.705 40.800 0.404 0.000 0.948 12 D HN 0.415 nan 8.370 nan 0.000 0.460 13 A N -0.401 122.575 122.820 0.260 0.000 2.070 13 A HA -0.178 4.148 4.320 0.009 0.000 0.220 13 A C 1.456 178.889 177.584 -0.251 0.000 1.159 13 A CA 0.957 52.992 52.037 -0.004 0.000 0.656 13 A CB -0.724 18.361 19.000 0.142 0.000 0.800 13 A HN 0.306 nan 8.150 nan 0.000 0.453 14 Y N -0.251 120.043 120.300 -0.011 0.000 2.468 14 Y HA 0.236 4.791 4.550 0.009 0.000 0.268 14 Y C 0.267 176.145 175.900 -0.037 0.000 1.177 14 Y CA -0.032 58.056 58.100 -0.019 0.000 1.265 14 Y CB 0.357 38.828 38.460 0.018 0.000 1.103 14 Y HN 0.295 nan 8.280 nan 0.000 0.522 15 E N 1.930 122.147 120.200 0.028 0.000 2.073 15 E HA 0.224 4.579 4.350 0.009 0.000 0.269 15 E C -2.495 174.037 176.600 -0.114 0.000 0.917 15 E CA -2.442 53.952 56.400 -0.009 0.000 0.757 15 E CB 0.991 30.696 29.700 0.009 0.000 1.111 15 E HN -0.001 nan 8.360 nan 0.000 0.410 16 P HA 0.040 nan 4.420 nan 0.000 0.274 16 P C -0.364 176.814 177.300 -0.202 0.000 1.231 16 P CA -0.204 62.806 63.100 -0.152 0.000 0.790 16 P CB 0.718 32.371 31.700 -0.079 0.000 0.951 17 L N 1.534 122.620 121.223 -0.228 0.000 2.464 17 L HA 0.160 4.505 4.340 0.009 0.000 0.264 17 L C 0.578 177.351 176.870 -0.160 0.000 1.199 17 L CA -0.533 54.142 54.840 -0.276 0.000 0.818 17 L CB -0.258 41.691 42.059 -0.183 0.000 1.102 17 L HN 0.320 nan 8.230 nan 0.000 0.473 18 Y N 1.250 121.542 120.300 -0.013 0.000 2.578 18 Y HA 0.055 4.603 4.550 -0.002 0.000 0.339 18 Y C -1.300 174.597 175.900 -0.005 0.000 1.231 18 Y CA -2.225 55.871 58.100 -0.006 0.000 1.461 18 Y CB -0.566 37.895 38.460 0.002 0.000 1.323 18 Y HN 0.423 nan 8.280 nan 0.000 0.590 19 P HA -0.246 nan 4.420 nan 0.000 0.216 19 P C 1.403 178.751 177.300 0.080 0.000 1.150 19 P CA 1.993 65.146 63.100 0.088 0.000 0.843 19 P CB 0.193 31.932 31.700 0.064 0.000 0.787 20 Q N -0.122 119.736 119.800 0.098 0.000 2.230 20 Q HA -0.171 4.174 4.340 0.009 0.000 0.202 20 Q C 1.867 177.909 176.000 0.070 0.000 0.963 20 Q CA 1.492 57.337 55.803 0.071 0.000 0.866 20 Q CB -1.030 27.746 28.738 0.063 0.000 0.931 20 Q HN 0.387 nan 8.270 nan 0.000 0.452 21 Q N 0.312 120.168 119.800 0.092 0.000 2.049 21 Q HA -0.060 4.286 4.340 0.009 0.000 0.198 21 Q C 2.202 178.228 176.000 0.042 0.000 0.971 21 Q CA 1.145 56.983 55.803 0.058 0.000 0.833 21 Q CB -0.090 28.666 28.738 0.029 0.000 0.896 21 Q HN 0.265 nan 8.270 nan 0.000 0.434 22 L N 1.305 122.555 121.223 0.045 0.000 2.012 22 L HA -0.228 4.117 4.340 0.009 0.000 0.210 22 L C 2.207 179.127 176.870 0.084 0.000 1.073 22 L CA 1.973 56.859 54.840 0.077 0.000 0.748 22 L CB -0.420 41.677 42.059 0.064 0.000 0.891 22 L HN 0.135 nan 8.230 nan 0.000 0.431 23 E N -0.060 120.167 120.200 0.046 0.000 2.085 23 E HA -0.229 4.126 4.350 0.009 0.000 0.194 23 E C 2.130 178.709 176.600 -0.036 0.000 0.994 23 E CA 1.796 58.197 56.400 0.002 0.000 0.801 23 E CB -0.428 29.277 29.700 0.008 0.000 0.743 23 E HN 0.614 nan 8.360 nan 0.000 0.453 24 I N 0.066 120.630 120.570 -0.009 0.000 2.208 24 I HA -0.306 3.869 4.170 0.009 0.000 0.245 24 I C 2.206 178.295 176.117 -0.045 0.000 1.097 24 I CA 1.057 62.346 61.300 -0.019 0.000 1.363 24 I CB -0.232 37.773 38.000 0.009 0.000 1.051 24 I HN 0.182 nan 8.210 nan 0.000 0.413 25 L N -0.169 121.039 121.223 -0.026 0.000 2.109 25 L HA -0.170 4.175 4.340 0.009 0.000 0.207 25 L C 2.721 179.417 176.870 -0.289 0.000 1.086 25 L CA 1.008 55.832 54.840 -0.027 0.000 0.760 25 L CB -0.587 41.554 42.059 0.136 0.000 0.910 25 L HN 0.211 nan 8.230 nan 0.000 0.437 26 R N -0.116 120.091 120.500 -0.488 0.000 2.070 26 R HA -0.173 4.173 4.340 0.009 0.000 0.233 26 R C 2.426 178.466 176.300 -0.433 0.000 1.137 26 R CA 1.313 56.880 56.100 -0.888 0.000 0.945 26 R CB -0.020 29.929 30.300 -0.585 0.000 0.845 26 R HN 0.276 nan 8.270 nan 0.000 0.430 27 Q N 0.332 119.993 119.800 -0.233 0.000 2.181 27 Q HA -0.225 4.121 4.340 0.009 0.000 0.205 27 Q C 1.918 177.846 176.000 -0.121 0.000 0.980 27 Q CA 1.511 57.229 55.803 -0.141 0.000 0.862 27 Q CB -0.207 28.480 28.738 -0.084 0.000 0.905 27 Q HN 0.351 nan 8.270 nan 0.000 0.429 28 Q N 0.184 119.911 119.800 -0.121 0.000 2.050 28 Q HA -0.089 4.256 4.340 0.009 0.000 0.202 28 Q C 2.019 177.971 176.000 -0.080 0.000 0.980 28 Q CA 1.397 57.154 55.803 -0.075 0.000 0.840 28 Q CB -0.187 28.523 28.738 -0.046 0.000 0.898 28 Q HN 0.194 nan 8.270 nan 0.000 0.424 29 V N -0.511 119.325 119.914 -0.131 0.000 2.343 29 V HA -0.221 3.904 4.120 0.009 0.000 0.247 29 V C 2.273 178.315 176.094 -0.086 0.000 1.051 29 V CA 1.496 63.736 62.300 -0.100 0.000 1.036 29 V CB -0.567 31.175 31.823 -0.135 0.000 0.654 29 V HN 0.242 nan 8.190 nan 0.000 0.451 30 V N 1.115 120.958 119.914 -0.119 0.000 2.287 30 V HA -0.262 3.864 4.120 0.009 0.000 0.248 30 V C 2.753 178.817 176.094 -0.050 0.000 1.053 30 V CA 2.444 64.697 62.300 -0.079 0.000 1.027 30 V CB -0.907 30.864 31.823 -0.086 0.000 0.646 30 V HN 0.788 nan 8.190 nan 0.000 0.447 31 S N 0.157 115.826 115.700 -0.051 0.000 2.419 31 S HA -0.228 4.248 4.470 0.009 0.000 0.235 31 S C 1.541 176.127 174.600 -0.023 0.000 1.019 31 S CA 1.728 59.908 58.200 -0.033 0.000 0.982 31 S CB -0.478 62.703 63.200 -0.031 0.000 0.789 31 S HN 0.776 nan 8.310 nan 0.000 0.490 32 E N 0.539 120.726 120.200 -0.022 0.000 2.463 32 E HA 0.353 4.708 4.350 0.009 0.000 0.193 32 E C 1.037 177.633 176.600 -0.007 0.000 1.041 32 E CA 0.166 56.559 56.400 -0.011 0.000 0.879 32 E CB 0.169 29.866 29.700 -0.005 0.000 0.997 32 E HN 0.694 nan 8.360 nan 0.000 0.478 33 G N 0.290 109.084 108.800 -0.011 0.000 2.144 33 G HA2 -0.225 3.740 3.960 0.009 0.000 0.218 33 G HA3 -0.225 3.740 3.960 0.009 0.000 0.218 33 G C 0.803 175.702 174.900 -0.000 0.000 0.988 33 G CA -0.203 44.893 45.100 -0.005 0.000 0.659 33 G HN 0.667 nan 8.290 nan 0.000 0.522 34 G N 0.109 108.907 108.800 -0.003 0.000 2.687 34 G HA2 -0.241 3.725 3.960 0.009 0.000 0.303 34 G HA3 -0.241 3.725 3.960 0.009 0.000 0.303 34 G C -0.443 174.473 174.900 0.027 0.000 1.209 34 G CA 1.029 46.136 45.100 0.011 0.000 0.968 34 G HN 0.882 nan 8.290 nan 0.000 0.549 35 P HA -0.043 nan 4.420 nan 0.000 0.217 35 P C 1.983 179.301 177.300 0.029 0.000 1.148 35 P CA 3.102 66.222 63.100 0.033 0.000 0.828 35 P CB -0.384 31.332 31.700 0.027 0.000 0.783 36 T N -4.360 110.206 114.554 0.021 0.000 3.129 36 T HA 0.430 4.785 4.350 0.009 0.000 0.251 36 T C 0.859 175.570 174.700 0.017 0.000 1.117 36 T CA -0.162 61.949 62.100 0.017 0.000 1.034 36 T CB -0.627 68.248 68.868 0.011 0.000 0.968 36 T HN 0.036 nan 8.240 nan 0.000 0.526 37 A N 2.565 125.398 122.820 0.021 0.000 2.429 37 A HA 0.493 4.818 4.320 0.009 0.000 0.242 37 A C 1.081 178.681 177.584 0.027 0.000 1.088 37 A CA -0.143 51.906 52.037 0.021 0.000 0.784 37 A CB -0.269 18.746 19.000 0.025 0.000 1.038 37 A HN 0.655 nan 8.150 nan 0.000 0.501 38 T N -0.608 113.961 114.554 0.025 0.000 2.802 38 T HA 0.304 4.660 4.350 0.009 0.000 0.305 38 T C 1.293 176.017 174.700 0.040 0.000 1.053 38 T CA 0.161 62.276 62.100 0.025 0.000 1.058 38 T CB 0.188 69.067 68.868 0.018 0.000 0.988 38 T HN 0.373 nan 8.240 nan 0.000 0.539 39 I N 0.675 121.264 120.570 0.032 0.000 2.127 39 I HA -0.210 3.965 4.170 0.009 0.000 0.241 39 I C 2.995 179.156 176.117 0.073 0.000 1.075 39 I CA 1.697 63.023 61.300 0.045 0.000 1.334 39 I CB -0.444 37.564 38.000 0.013 0.000 1.040 39 I HN 0.724 nan 8.210 nan 0.000 0.405 40 Q N 0.864 120.691 119.800 0.044 0.000 2.045 40 Q HA -0.212 4.133 4.340 0.009 0.000 0.206 40 Q C 2.270 178.352 176.000 0.136 0.000 0.991 40 Q CA 2.657 58.501 55.803 0.067 0.000 0.851 40 Q CB -0.350 28.398 28.738 0.016 0.000 0.911 40 Q HN 0.403 nan 8.270 nan 0.000 0.418 41 S N -0.069 115.687 115.700 0.093 0.000 2.382 41 S HA -0.110 4.365 4.470 0.009 0.000 0.228 41 S C 1.851 176.527 174.600 0.127 0.000 1.027 41 S CA 1.234 59.489 58.200 0.092 0.000 0.991 41 S CB -0.229 63.000 63.200 0.048 0.000 0.823 41 S HN 0.358 nan 8.310 nan 0.000 0.469 42 R N -0.043 120.534 120.500 0.129 0.000 2.075 42 R HA -0.023 4.323 4.340 0.009 0.000 0.232 42 R C 2.141 178.527 176.300 0.144 0.000 1.126 42 R CA 1.432 57.621 56.100 0.149 0.000 0.963 42 R CB -0.464 29.907 30.300 0.117 0.000 0.858 42 R HN 0.481 nan 8.270 nan 0.000 0.435 43 F N 2.136 122.099 119.950 0.022 0.000 2.095 43 F HA -0.207 4.329 4.527 0.015 0.000 0.298 43 F C 1.607 177.426 175.800 0.031 0.000 1.104 43 F CA 1.706 59.690 58.000 -0.027 0.000 1.232 43 F CB -0.392 38.539 39.000 -0.114 0.000 0.987 43 F HN 0.014 nan 8.300 nan 0.000 0.475 44 N N -1.118 117.654 118.700 0.121 0.000 2.061 44 N HA -0.301 4.444 4.740 0.009 0.000 0.193 44 N C 1.827 177.344 175.510 0.012 0.000 1.030 44 N CA 1.524 54.614 53.050 0.067 0.000 0.856 44 N CB -0.569 38.021 38.487 0.171 0.000 1.023 44 N HN 0.364 nan 8.380 nan 0.000 0.424 45 Y N 1.717 121.968 120.300 -0.083 0.000 2.200 45 Y HA -0.043 4.506 4.550 -0.002 0.000 0.290 45 Y C 2.300 178.118 175.900 -0.136 0.000 1.137 45 Y CA 0.993 59.042 58.100 -0.086 0.000 1.163 45 Y CB -0.713 37.719 38.460 -0.047 0.000 0.988 45 Y HN 0.026 nan 8.280 nan 0.000 0.518 46 A N 0.747 123.413 122.820 -0.257 0.000 1.908 46 A HA -0.251 4.074 4.320 0.009 0.000 0.218 46 A C 2.391 179.785 177.584 -0.317 0.000 1.181 46 A CA 1.612 53.450 52.037 -0.331 0.000 0.627 46 A CB -1.791 17.076 19.000 -0.221 0.000 0.818 46 A HN 0.838 nan 8.150 nan 0.000 0.445 47 W N 0.655 121.560 121.300 -0.658 0.000 2.355 47 W HA -0.149 4.524 4.660 0.021 0.000 0.309 47 W C 2.048 178.389 176.519 -0.296 0.000 1.206 47 W CA 1.381 58.392 57.345 -0.556 0.000 1.284 47 W CB -0.384 28.554 29.460 -0.870 0.000 1.145 47 W HN 0.374 nan 8.180 nan 0.000 0.502 48 G N 1.315 109.890 108.800 -0.374 0.000 2.442 48 G HA2 -0.278 3.687 3.960 0.009 0.000 0.219 48 G HA3 -0.278 3.687 3.960 0.009 0.000 0.219 48 G C 1.584 176.257 174.900 -0.379 0.000 1.141 48 G CA 1.151 46.023 45.100 -0.379 0.000 0.763 48 G HN 0.287 nan 8.290 nan 0.000 0.554 49 L N 0.336 121.318 121.223 -0.402 0.000 2.046 49 L HA -0.076 4.269 4.340 0.009 0.000 0.208 49 L C 2.753 179.432 176.870 -0.318 0.000 1.077 49 L CA 0.391 55.005 54.840 -0.376 0.000 0.747 49 L CB -0.406 41.365 42.059 -0.479 0.000 0.896 49 L HN 0.089 nan 8.230 nan 0.000 0.432 50 I N 0.345 120.718 120.570 -0.329 0.000 2.208 50 I HA -0.282 3.894 4.170 0.009 0.000 0.245 50 I C 2.396 178.260 176.117 -0.422 0.000 1.097 50 I CA 1.629 62.754 61.300 -0.292 0.000 1.363 50 I CB -1.009 36.909 38.000 -0.135 0.000 1.051 50 I HN 0.265 nan 8.210 nan 0.000 0.413 51 K N 0.324 120.361 120.400 -0.604 0.000 2.283 51 K HA -0.056 4.270 4.320 0.009 0.000 0.202 51 K C 1.146 177.541 176.600 -0.342 0.000 1.048 51 K CA 0.258 56.208 56.287 -0.562 0.000 0.948 51 K CB -0.117 31.975 32.500 -0.681 0.000 0.742 51 K HN 0.175 nan 8.250 nan 0.000 0.458 52 S N 0.803 116.332 115.700 -0.285 0.000 2.558 52 S HA -0.042 4.433 4.470 0.009 0.000 0.288 52 S C 1.228 175.743 174.600 -0.142 0.000 1.318 52 S CA -0.065 58.026 58.200 -0.183 0.000 1.056 52 S CB 0.858 63.960 63.200 -0.164 0.000 0.853 52 S HN 0.407 nan 8.310 nan 0.000 0.505 53 T N 0.721 115.225 114.554 -0.083 0.000 3.148 53 T HA 0.109 4.464 4.350 0.009 0.000 0.253 53 T C 0.366 175.043 174.700 -0.039 0.000 1.134 53 T CA 0.066 62.138 62.100 -0.045 0.000 1.051 53 T CB -0.229 68.635 68.868 -0.007 0.000 0.959 53 T HN 0.640 nan 8.240 nan 0.000 0.525 54 D N 0.919 121.287 120.400 -0.054 0.000 2.280 54 D HA 0.184 4.829 4.640 0.009 0.000 0.243 54 D C 1.195 177.462 176.300 -0.056 0.000 1.129 54 D CA -0.362 53.612 54.000 -0.044 0.000 0.848 54 D CB 2.099 42.876 40.800 -0.038 0.000 1.107 54 D HN -0.070 nan 8.370 nan 0.000 0.471 55 V N 4.777 124.666 119.914 -0.042 0.000 2.332 55 V HA -0.279 3.846 4.120 0.009 0.000 0.248 55 V C 2.006 178.070 176.094 -0.050 0.000 1.055 55 V CA 1.859 64.132 62.300 -0.044 0.000 1.038 55 V CB -0.585 31.219 31.823 -0.032 0.000 0.651 55 V HN 0.631 nan 8.190 nan 0.000 0.450 56 N N -0.280 118.394 118.700 -0.043 0.000 2.244 56 N HA -0.163 4.583 4.740 0.009 0.000 0.183 56 N C 1.458 176.931 175.510 -0.062 0.000 1.016 56 N CA 1.215 54.239 53.050 -0.043 0.000 0.866 56 N CB -0.149 38.321 38.487 -0.029 0.000 0.980 56 N HN 0.458 nan 8.380 nan 0.000 0.430 57 D N 1.164 121.518 120.400 -0.076 0.000 2.097 57 D HA -0.134 4.511 4.640 0.009 0.000 0.195 57 D C 1.671 177.884 176.300 -0.145 0.000 0.989 57 D CA 1.063 54.991 54.000 -0.120 0.000 0.827 57 D CB -0.214 40.509 40.800 -0.128 0.000 0.966 57 D HN 0.337 nan 8.370 nan 0.000 0.456 58 E N 0.355 120.481 120.200 -0.123 0.000 2.085 58 E HA -0.156 4.199 4.350 0.009 0.000 0.194 58 E C 2.255 178.801 176.600 -0.090 0.000 0.994 58 E CA 0.769 57.097 56.400 -0.120 0.000 0.801 58 E CB 0.032 29.669 29.700 -0.104 0.000 0.743 58 E HN 0.228 nan 8.360 nan 0.000 0.453 59 R N 0.261 120.718 120.500 -0.071 0.000 2.081 59 R HA -0.149 4.197 4.340 0.009 0.000 0.235 59 R C 2.511 178.777 176.300 -0.055 0.000 1.131 59 R CA 0.965 57.035 56.100 -0.050 0.000 0.960 59 R CB -0.451 29.826 30.300 -0.039 0.000 0.856 59 R HN 0.144 nan 8.270 nan 0.000 0.436 60 L N 0.660 121.836 121.223 -0.078 0.000 2.046 60 L HA -0.024 4.321 4.340 0.009 0.000 0.208 60 L C 2.166 178.965 176.870 -0.119 0.000 1.077 60 L CA 2.101 56.888 54.840 -0.088 0.000 0.747 60 L CB -1.004 40.993 42.059 -0.104 0.000 0.896 60 L HN 0.175 nan 8.230 nan 0.000 0.432 61 G N -0.897 107.803 108.800 -0.167 0.000 2.446 61 G HA2 -0.237 3.728 3.960 0.009 0.000 0.217 61 G HA3 -0.237 3.728 3.960 0.009 0.000 0.217 61 G C 1.537 176.394 174.900 -0.072 0.000 1.168 61 G CA 1.231 46.230 45.100 -0.168 0.000 0.771 61 G HN 0.341 nan 8.290 nan 0.000 0.551 62 V N 1.021 120.911 119.914 -0.040 0.000 2.343 62 V HA -0.164 3.961 4.120 0.009 0.000 0.247 62 V C 2.786 178.883 176.094 0.006 0.000 1.051 62 V CA 2.097 64.398 62.300 0.000 0.000 1.036 62 V CB -0.377 31.452 31.823 0.009 0.000 0.654 62 V HN 0.306 nan 8.190 nan 0.000 0.451 63 K N 0.417 120.815 120.400 -0.004 0.000 2.032 63 K HA -0.171 4.155 4.320 0.009 0.000 0.209 63 K C 2.054 178.666 176.600 0.021 0.000 1.048 63 K CA 1.970 58.263 56.287 0.010 0.000 0.927 63 K CB -0.482 32.020 32.500 0.003 0.000 0.712 63 K HN 0.471 nan 8.250 nan 0.000 0.441 64 I N 1.154 121.728 120.570 0.005 0.000 2.264 64 I HA -0.301 3.875 4.170 0.009 0.000 0.248 64 I C 2.204 178.353 176.117 0.053 0.000 1.111 64 I CA 0.601 61.916 61.300 0.024 0.000 1.382 64 I CB -0.208 37.792 38.000 -0.001 0.000 1.060 64 I HN 0.095 nan 8.210 nan 0.000 0.418 65 L N 0.531 121.785 121.223 0.051 0.000 2.141 65 L HA -0.141 4.204 4.340 0.009 0.000 0.209 65 L C 2.846 179.788 176.870 0.120 0.000 1.094 65 L CA 2.326 57.225 54.840 0.098 0.000 0.763 65 L CB -1.435 40.683 42.059 0.099 0.000 0.908 65 L HN 0.438 nan 8.230 nan 0.000 0.437 66 T N -4.765 109.839 114.554 0.082 0.000 2.904 66 T HA -0.118 4.238 4.350 0.009 0.000 0.267 66 T C 1.619 176.404 174.700 0.141 0.000 1.059 66 T CA 0.880 63.036 62.100 0.094 0.000 1.137 66 T CB -0.270 68.627 68.868 0.048 0.000 0.879 66 T HN 0.161 nan 8.240 nan 0.000 0.467 67 D N 1.814 122.277 120.400 0.106 0.000 2.103 67 D HA -0.054 4.591 4.640 0.009 0.000 0.190 67 D C 2.104 178.472 176.300 0.114 0.000 0.997 67 D CA 1.216 55.275 54.000 0.099 0.000 0.833 67 D CB -0.444 40.401 40.800 0.075 0.000 0.961 67 D HN 0.429 nan 8.370 nan 0.000 0.447 68 I N -0.026 120.614 120.570 0.117 0.000 2.208 68 I HA -0.319 3.856 4.170 0.009 0.000 0.245 68 I C 2.406 178.593 176.117 0.117 0.000 1.097 68 I CA 1.068 62.431 61.300 0.105 0.000 1.363 68 I CB -0.363 37.705 38.000 0.115 0.000 1.051 68 I HN 0.031 nan 8.210 nan 0.000 0.413 69 Y N 1.988 122.320 120.300 0.052 0.000 2.097 69 Y HA -0.334 4.221 4.550 0.008 0.000 0.282 69 Y C 2.596 178.525 175.900 0.049 0.000 1.152 69 Y CA 1.884 60.016 58.100 0.053 0.000 1.136 69 Y CB -0.161 38.329 38.460 0.049 0.000 0.975 69 Y HN -0.043 nan 8.280 nan 0.000 0.498 70 K N -0.132 120.449 120.400 0.301 0.000 2.074 70 K HA -0.251 4.074 4.320 0.009 0.000 0.209 70 K C 1.895 178.534 176.600 0.064 0.000 1.048 70 K CA 2.115 58.517 56.287 0.191 0.000 0.926 70 K CB -0.214 32.384 32.500 0.164 0.000 0.713 70 K HN 0.698 nan 8.250 nan 0.000 0.444 71 E N -0.425 119.801 120.200 0.045 0.000 2.400 71 E HA 0.096 4.451 4.350 0.009 0.000 0.195 71 E C -0.063 176.528 176.600 -0.016 0.000 1.012 71 E CA 0.123 56.534 56.400 0.017 0.000 0.875 71 E CB 0.582 30.299 29.700 0.029 0.000 0.859 71 E HN 0.103 nan 8.360 nan 0.000 0.498 72 A N 1.505 124.298 122.820 -0.044 0.000 2.586 72 A HA 0.217 4.543 4.320 0.009 0.000 0.320 72 A C 0.376 177.885 177.584 -0.124 0.000 1.281 72 A CA -0.576 51.422 52.037 -0.065 0.000 0.775 72 A CB 0.804 19.776 19.000 -0.047 0.000 1.122 72 A HN 0.214 nan 8.150 nan 0.000 0.470 73 E N 1.438 121.566 120.200 -0.119 0.000 2.097 73 E HA -0.221 4.135 4.350 0.009 0.000 0.196 73 E C 2.050 178.569 176.600 -0.134 0.000 1.000 73 E CA 1.928 58.238 56.400 -0.149 0.000 0.804 73 E CB 0.114 29.756 29.700 -0.096 0.000 0.740 73 E HN 0.857 nan 8.360 nan 0.000 0.454 74 S N -0.389 115.255 115.700 -0.092 0.000 2.469 74 S HA -0.082 4.393 4.470 0.009 0.000 0.238 74 S C 1.777 176.339 174.600 -0.063 0.000 0.998 74 S CA 0.686 58.843 58.200 -0.072 0.000 0.957 74 S CB 0.050 63.215 63.200 -0.057 0.000 0.764 74 S HN 0.069 nan 8.310 nan 0.000 0.514 75 R N 0.391 120.844 120.500 -0.078 0.000 2.365 75 R HA 0.452 4.798 4.340 0.009 0.000 0.223 75 R C 2.161 178.449 176.300 -0.020 0.000 0.899 75 R CA 0.067 56.139 56.100 -0.046 0.000 1.059 75 R CB -0.287 29.979 30.300 -0.056 0.000 1.086 75 R HN 0.402 nan 8.270 nan 0.000 0.522 76 R N -0.208 120.208 120.500 -0.140 0.000 2.073 76 R HA -0.111 4.234 4.340 0.009 0.000 0.234 76 R C 2.483 178.826 176.300 0.072 0.000 1.134 76 R CA 2.021 57.950 56.100 -0.285 0.000 0.952 76 R CB -0.183 29.725 30.300 -0.653 0.000 0.850 76 R HN 0.177 nan 8.270 nan 0.000 0.433 77 R N 1.345 121.896 120.500 0.084 0.000 2.073 77 R HA -0.180 4.165 4.340 0.009 0.000 0.234 77 R C 1.855 178.399 176.300 0.407 0.000 1.134 77 R CA 1.964 58.187 56.100 0.206 0.000 0.952 77 R CB -1.325 29.040 30.300 0.109 0.000 0.850 77 R HN 0.495 nan 8.270 nan 0.000 0.433 78 E N -0.403 120.050 120.200 0.422 0.000 2.085 78 E HA -0.167 4.189 4.350 0.009 0.000 0.194 78 E C 1.983 179.010 176.600 0.712 0.000 0.994 78 E CA 1.507 58.297 56.400 0.650 0.000 0.801 78 E CB -0.324 29.581 29.700 0.341 0.000 0.743 78 E HN 0.639 nan 8.360 nan 0.000 0.453 79 C N 0.408 120.006 119.300 0.496 0.000 2.448 79 C HA 0.009 4.475 4.460 0.009 0.000 0.280 79 C C 2.481 177.701 174.990 0.384 0.000 1.398 79 C CA 0.063 59.387 59.018 0.510 0.000 1.774 79 C CB -0.880 27.101 27.740 0.401 0.000 1.888 79 C HN 0.471 nan 8.230 nan 0.000 0.519 80 L N -0.677 120.741 121.223 0.324 0.000 2.131 80 L HA -0.189 4.157 4.340 0.009 0.000 0.210 80 L C 2.434 179.324 176.870 0.034 0.000 1.092 80 L CA 1.671 56.585 54.840 0.123 0.000 0.759 80 L CB -0.650 41.554 42.059 0.241 0.000 0.903 80 L HN 0.398 nan 8.230 nan 0.000 0.435 81 Y N -0.501 119.722 120.300 -0.128 0.000 2.181 81 Y HA -0.321 4.234 4.550 0.008 0.000 0.288 81 Y C 2.356 178.031 175.900 -0.375 0.000 1.146 81 Y CA 1.774 59.577 58.100 -0.496 0.000 1.164 81 Y CB -0.222 37.479 38.460 -1.265 0.000 0.982 81 Y HN 0.052 nan 8.280 nan 0.000 0.515 82 Y N -0.589 119.814 120.300 0.172 0.000 2.263 82 Y HA -0.170 4.385 4.550 0.008 0.000 0.292 82 Y C 2.257 178.186 175.900 0.047 0.000 1.130 82 Y CA 1.230 59.433 58.100 0.172 0.000 1.179 82 Y CB -0.533 38.102 38.460 0.292 0.000 0.998 82 Y HN 0.081 nan 8.280 nan 0.000 0.532 83 L N -0.884 120.378 121.223 0.065 0.000 2.141 83 L HA -0.207 4.139 4.340 0.009 0.000 0.209 83 L C 2.237 179.075 176.870 -0.053 0.000 1.094 83 L CA 1.467 56.209 54.840 -0.164 0.000 0.763 83 L CB -0.812 40.810 42.059 -0.728 0.000 0.908 83 L HN 0.238 nan 8.230 nan 0.000 0.437 84 T N 0.288 114.819 114.554 -0.039 0.000 2.643 84 T HA -0.178 4.177 4.350 0.009 0.000 0.264 84 T C 1.911 176.646 174.700 0.057 0.000 1.045 84 T CA 1.499 63.633 62.100 0.056 0.000 1.155 84 T CB -0.253 68.565 68.868 -0.083 0.000 0.863 84 T HN 0.172 nan 8.240 nan 0.000 0.420 85 I N 1.314 121.856 120.570 -0.047 0.000 2.163 85 I HA -0.161 4.014 4.170 0.009 0.000 0.243 85 I C 2.902 179.099 176.117 0.134 0.000 1.085 85 I CA 1.395 62.712 61.300 0.028 0.000 1.347 85 I CB -0.878 37.142 38.000 0.033 0.000 1.044 85 I HN 0.343 nan 8.210 nan 0.000 0.408 86 G N 0.139 109.014 108.800 0.125 0.000 2.491 86 G HA2 -0.286 3.679 3.960 0.009 0.000 0.218 86 G HA3 -0.286 3.679 3.960 0.009 0.000 0.218 86 G C 1.695 176.652 174.900 0.094 0.000 1.180 86 G CA 1.235 46.391 45.100 0.093 0.000 0.774 86 G HN 0.434 nan 8.290 nan 0.000 0.562 87 C N -0.991 118.387 119.300 0.130 0.000 2.446 87 C HA 0.019 4.484 4.460 0.009 0.000 0.277 87 C C 2.398 177.445 174.990 0.094 0.000 1.275 87 C CA 0.645 59.726 59.018 0.104 0.000 1.727 87 C CB -1.222 26.615 27.740 0.161 0.000 2.010 87 C HN 0.545 nan 8.230 nan 0.000 0.486 88 Y N 2.136 122.493 120.300 0.097 0.000 2.114 88 Y HA -0.263 4.291 4.550 0.007 0.000 0.282 88 Y C 2.406 178.428 175.900 0.203 0.000 1.165 88 Y CA 1.853 60.085 58.100 0.220 0.000 1.148 88 Y CB -0.258 38.333 38.460 0.219 0.000 0.972 88 Y HN 0.277 nan 8.280 nan 0.000 0.504 89 K N -0.073 120.542 120.400 0.358 0.000 2.211 89 K HA -0.103 4.222 4.320 0.009 0.000 0.203 89 K C 1.693 178.317 176.600 0.040 0.000 1.050 89 K CA 1.304 57.714 56.287 0.205 0.000 0.945 89 K CB -0.163 32.334 32.500 -0.006 0.000 0.732 89 K HN 0.391 nan 8.250 nan 0.000 0.451 90 L N -0.356 120.852 121.223 -0.026 0.000 2.591 90 L HA 0.074 4.420 4.340 0.009 0.000 0.228 90 L C 1.211 177.950 176.870 -0.218 0.000 1.133 90 L CA 0.399 55.183 54.840 -0.093 0.000 0.880 90 L CB 0.071 42.088 42.059 -0.069 0.000 1.033 90 L HN 0.446 nan 8.230 nan 0.000 0.450 91 G N 0.159 108.706 108.800 -0.421 0.000 2.175 91 G HA2 -0.279 3.687 3.960 0.009 0.000 0.244 91 G HA3 -0.279 3.687 3.960 0.009 0.000 0.244 91 G C 0.213 174.470 174.900 -1.072 0.000 0.982 91 G CA -0.188 44.401 45.100 -0.851 0.000 0.641 91 G HN 0.446 nan 8.290 nan 0.000 0.527 92 E N 0.774 120.601 120.200 -0.621 0.000 1.979 92 E HA 0.431 4.787 4.350 0.009 0.000 0.285 92 E C 0.831 177.273 176.600 -0.263 0.000 1.188 92 E CA -0.628 55.548 56.400 -0.373 0.000 1.214 92 E CB -0.095 29.507 29.700 -0.163 0.000 1.210 92 E HN 0.574 nan 8.360 nan 0.000 0.477 93 Y N -0.162 120.105 120.300 -0.054 0.000 2.373 93 Y HA -0.183 4.372 4.550 0.008 0.000 0.293 93 Y C 2.566 178.451 175.900 -0.024 0.000 1.129 93 Y CA 0.714 58.792 58.100 -0.036 0.000 1.226 93 Y CB -0.478 37.939 38.460 -0.071 0.000 1.000 93 Y HN 0.352 nan 8.280 nan 0.000 0.549 94 S N 0.021 115.761 115.700 0.066 0.000 2.359 94 S HA -0.266 4.210 4.470 0.009 0.000 0.224 94 S C 2.145 176.717 174.600 -0.048 0.000 1.035 94 S CA 1.654 59.857 58.200 0.005 0.000 1.018 94 S CB -0.323 62.863 63.200 -0.023 0.000 0.876 94 S HN 0.353 nan 8.310 nan 0.000 0.448 95 M N 1.868 121.422 119.600 -0.076 0.000 2.086 95 M HA 0.168 4.653 4.480 0.009 0.000 0.261 95 M C 2.230 178.456 176.300 -0.123 0.000 1.067 95 M CA 1.609 56.806 55.300 -0.171 0.000 1.116 95 M CB -1.291 31.243 32.600 -0.110 0.000 1.348 95 M HN 0.442 nan 8.290 nan 0.000 0.407 96 A N -0.411 122.454 122.820 0.075 0.000 1.908 96 A HA -0.248 4.077 4.320 0.009 0.000 0.218 96 A C 2.272 179.927 177.584 0.117 0.000 1.181 96 A CA 2.171 54.320 52.037 0.187 0.000 0.627 96 A CB -0.866 18.295 19.000 0.269 0.000 0.818 96 A HN 0.567 nan 8.150 nan 0.000 0.445 97 K N -0.511 119.931 120.400 0.070 0.000 2.063 97 K HA -0.207 4.118 4.320 0.009 0.000 0.208 97 K C 2.288 178.888 176.600 -0.001 0.000 1.048 97 K CA 1.631 57.935 56.287 0.028 0.000 0.928 97 K CB -0.198 32.311 32.500 0.015 0.000 0.713 97 K HN 0.418 nan 8.250 nan 0.000 0.442 98 R N -0.584 119.876 120.500 -0.067 0.000 2.082 98 R HA -0.173 4.172 4.340 0.009 0.000 0.234 98 R C 2.402 178.674 176.300 -0.047 0.000 1.136 98 R CA 2.251 58.280 56.100 -0.119 0.000 0.935 98 R CB -0.573 29.560 30.300 -0.278 0.000 0.842 98 R HN 0.247 nan 8.270 nan 0.000 0.430 99 Y N -0.347 119.965 120.300 0.020 0.000 2.081 99 Y HA -0.238 4.318 4.550 0.009 0.000 0.280 99 Y C 2.333 178.261 175.900 0.046 0.000 1.163 99 Y CA 1.160 59.277 58.100 0.029 0.000 1.135 99 Y CB -0.982 37.483 38.460 0.009 0.000 0.970 99 Y HN -0.075 nan 8.280 nan 0.000 0.498 100 V N 0.139 120.161 119.914 0.179 0.000 2.515 100 V HA -0.235 3.891 4.120 0.009 0.000 0.250 100 V C 1.656 177.829 176.094 0.132 0.000 1.058 100 V CA 2.174 64.529 62.300 0.091 0.000 1.064 100 V CB -0.414 31.405 31.823 -0.007 0.000 0.675 100 V HN 0.344 nan 8.190 nan 0.000 0.461 101 D N -0.361 120.108 120.400 0.114 0.000 2.097 101 D HA -0.131 4.514 4.640 0.009 0.000 0.195 101 D C 2.262 178.672 176.300 0.183 0.000 0.989 101 D CA 1.941 56.028 54.000 0.145 0.000 0.827 101 D CB -0.531 40.316 40.800 0.079 0.000 0.966 101 D HN 0.461 nan 8.370 nan 0.000 0.456 102 T N 1.408 116.065 114.554 0.173 0.000 2.622 102 T HA -0.183 4.173 4.350 0.009 0.000 0.266 102 T C 1.934 176.792 174.700 0.263 0.000 1.047 102 T CA 0.933 63.154 62.100 0.203 0.000 1.159 102 T CB -0.534 68.499 68.868 0.275 0.000 0.863 102 T HN 0.051 nan 8.240 nan 0.000 0.422 103 L N 0.759 122.158 121.223 0.293 0.000 2.042 103 L HA 0.005 4.350 4.340 0.009 0.000 0.210 103 L C 2.042 179.064 176.870 0.253 0.000 1.076 103 L CA 1.631 56.651 54.840 0.301 0.000 0.749 103 L CB -0.996 41.188 42.059 0.208 0.000 0.893 103 L HN 0.282 nan 8.230 nan 0.000 0.432 104 F N 0.373 120.363 119.950 0.066 0.000 2.293 104 F HA -0.132 4.400 4.527 0.009 0.000 0.300 104 F C 2.290 178.086 175.800 -0.008 0.000 1.086 104 F CA 1.534 59.552 58.000 0.029 0.000 1.375 104 F CB -0.203 38.802 39.000 0.008 0.000 1.045 104 F HN 0.243 nan 8.300 nan 0.000 0.516 105 E N -1.073 119.056 120.200 -0.118 0.000 2.204 105 E HA -0.194 4.162 4.350 0.009 0.000 0.194 105 E C 1.608 177.952 176.600 -0.427 0.000 0.989 105 E CA 1.007 57.209 56.400 -0.330 0.000 0.824 105 E CB -0.143 29.357 29.700 -0.334 0.000 0.756 105 E HN 0.583 nan 8.360 nan 0.000 0.477 106 H N -0.772 118.274 119.070 -0.040 0.000 2.595 106 H HA 0.229 4.791 4.556 0.009 0.000 0.265 106 H C 0.155 175.455 175.328 -0.047 0.000 0.953 106 H CA 0.537 56.572 56.048 -0.022 0.000 1.197 106 H CB 0.699 30.486 29.762 0.041 0.000 1.438 106 H HN 0.042 nan 8.280 nan 0.000 0.531 107 E N 0.153 120.350 120.200 -0.005 0.000 2.908 107 E HA 0.249 4.604 4.350 0.009 0.000 0.291 107 E C 1.022 177.512 176.600 -0.184 0.000 1.154 107 E CA -0.132 56.246 56.400 -0.036 0.000 0.784 107 E CB 0.823 30.579 29.700 0.093 0.000 1.500 107 E HN 0.318 nan 8.360 nan 0.000 0.382 108 R N 1.746 122.032 120.500 -0.356 0.000 2.148 108 R HA -0.027 4.319 4.340 0.009 0.000 0.227 108 R C 1.268 177.506 176.300 -0.104 0.000 1.103 108 R CA 1.696 57.497 56.100 -0.500 0.000 0.983 108 R CB -0.871 29.163 30.300 -0.444 0.000 0.874 108 R HN 0.372 nan 8.270 nan 0.000 0.451 109 N N -0.100 118.571 118.700 -0.048 0.000 2.392 109 N HA -0.043 4.702 4.740 0.009 0.000 0.177 109 N C -0.081 175.462 175.510 0.055 0.000 1.066 109 N CA -0.206 52.853 53.050 0.014 0.000 0.895 109 N CB 0.092 38.576 38.487 -0.006 0.000 0.988 109 N HN 0.425 nan 8.380 nan 0.000 0.457 110 N N 1.887 120.633 118.700 0.076 0.000 2.434 110 N HA -0.034 4.711 4.740 0.009 0.000 0.268 110 N C 0.777 176.376 175.510 0.147 0.000 1.256 110 N CA 0.298 53.420 53.050 0.120 0.000 0.914 110 N CB 0.621 39.216 38.487 0.180 0.000 1.088 110 N HN -0.022 nan 8.380 nan 0.000 0.478 111 K N 2.014 122.488 120.400 0.124 0.000 2.211 111 K HA -0.120 4.205 4.320 0.009 0.000 0.203 111 K C 1.223 177.905 176.600 0.135 0.000 1.050 111 K CA 1.003 57.359 56.287 0.116 0.000 0.945 111 K CB 0.150 32.703 32.500 0.087 0.000 0.732 111 K HN 0.700 nan 8.250 nan 0.000 0.451 112 Q N 0.180 120.090 119.800 0.184 0.000 2.083 112 Q HA -0.101 4.244 4.340 0.009 0.000 0.198 112 Q C 2.165 178.296 176.000 0.217 0.000 0.969 112 Q CA 1.085 57.025 55.803 0.228 0.000 0.838 112 Q CB 0.081 29.017 28.738 0.329 0.000 0.900 112 Q HN 0.102 nan 8.270 nan 0.000 0.436 113 V N 0.312 120.342 119.914 0.194 0.000 2.307 113 V HA -0.161 3.964 4.120 0.009 0.000 0.245 113 V C 2.258 178.403 176.094 0.086 0.000 1.045 113 V CA 1.988 64.361 62.300 0.121 0.000 1.024 113 V CB -1.019 30.897 31.823 0.156 0.000 0.651 113 V HN 0.494 nan 8.190 nan 0.000 0.449 114 G N -0.572 108.309 108.800 0.135 0.000 2.448 114 G HA2 -0.171 3.795 3.960 0.009 0.000 0.219 114 G HA3 -0.171 3.795 3.960 0.009 0.000 0.219 114 G C 1.718 176.612 174.900 -0.010 0.000 1.127 114 G CA 1.019 46.154 45.100 0.057 0.000 0.766 114 G HN 0.596 nan 8.290 nan 0.000 0.552 115 A N 0.349 123.181 122.820 0.020 0.000 1.898 115 A HA 0.130 4.455 4.320 0.009 0.000 0.216 115 A C 2.306 179.852 177.584 -0.063 0.000 1.181 115 A CA 1.533 53.566 52.037 -0.007 0.000 0.620 115 A CB -0.405 18.614 19.000 0.032 0.000 0.819 115 A HN 0.385 nan 8.150 nan 0.000 0.442 116 L N 0.152 121.321 121.223 -0.090 0.000 1.994 116 L HA -0.130 4.215 4.340 0.009 0.000 0.208 116 L C 2.320 179.085 176.870 -0.176 0.000 1.071 116 L CA 2.655 57.374 54.840 -0.202 0.000 0.745 116 L CB -0.706 41.127 42.059 -0.377 0.000 0.892 116 L HN 0.463 nan 8.230 nan 0.000 0.431 117 K N -1.127 119.181 120.400 -0.153 0.000 2.059 117 K HA -0.242 4.084 4.320 0.009 0.000 0.212 117 K C 2.318 178.827 176.600 -0.151 0.000 1.050 117 K CA 1.928 58.113 56.287 -0.170 0.000 0.927 117 K CB -0.399 31.936 32.500 -0.276 0.000 0.714 117 K HN 0.393 nan 8.250 nan 0.000 0.447 118 S N 0.129 115.746 115.700 -0.138 0.000 2.365 118 S HA -0.161 4.314 4.470 0.009 0.000 0.225 118 S C 1.974 176.522 174.600 -0.087 0.000 1.039 118 S CA 1.646 59.782 58.200 -0.107 0.000 1.033 118 S CB -0.141 63.010 63.200 -0.082 0.000 0.887 118 S HN 0.284 nan 8.310 nan 0.000 0.447 119 M N 0.641 120.183 119.600 -0.097 0.000 2.080 119 M HA -0.087 4.399 4.480 0.009 0.000 0.260 119 M C 2.224 178.512 176.300 -0.019 0.000 1.068 119 M CA 1.278 56.522 55.300 -0.093 0.000 1.109 119 M CB -1.615 30.864 32.600 -0.201 0.000 1.342 119 M HN 0.220 nan 8.290 nan 0.000 0.405 120 V N 0.734 120.637 119.914 -0.018 0.000 2.287 120 V HA -0.256 3.869 4.120 0.009 0.000 0.248 120 V C 2.256 178.358 176.094 0.014 0.000 1.053 120 V CA 1.981 64.341 62.300 0.099 0.000 1.027 120 V CB -0.817 31.051 31.823 0.075 0.000 0.646 120 V HN 0.500 nan 8.190 nan 0.000 0.447 121 E N -0.416 119.761 120.200 -0.037 0.000 2.152 121 E HA -0.182 4.174 4.350 0.009 0.000 0.192 121 E C 1.906 178.466 176.600 -0.066 0.000 0.983 121 E CA 1.089 57.454 56.400 -0.057 0.000 0.818 121 E CB -0.152 29.502 29.700 -0.078 0.000 0.758 121 E HN 0.600 nan 8.360 nan 0.000 0.467 122 D N 0.863 121.226 120.400 -0.061 0.000 2.117 122 D HA -0.145 4.501 4.640 0.009 0.000 0.198 122 D C 1.846 178.092 176.300 -0.090 0.000 0.982 122 D CA 1.025 54.987 54.000 -0.064 0.000 0.828 122 D CB -0.044 40.725 40.800 -0.051 0.000 0.967 122 D HN -0.071 nan 8.370 nan 0.000 0.464 123 K N 1.027 121.363 120.400 -0.107 0.000 2.026 123 K HA -0.044 4.281 4.320 0.009 0.000 0.208 123 K C 2.118 178.514 176.600 -0.341 0.000 1.048 123 K CA 0.797 56.924 56.287 -0.266 0.000 0.929 123 K CB -0.639 31.626 32.500 -0.390 0.000 0.713 123 K HN 0.121 nan 8.250 nan 0.000 0.439 124 I N 0.597 121.013 120.570 -0.258 0.000 2.163 124 I HA -0.354 3.821 4.170 0.009 0.000 0.243 124 I C 2.548 178.607 176.117 -0.098 0.000 1.085 124 I CA 1.690 62.901 61.300 -0.149 0.000 1.347 124 I CB -0.396 37.569 38.000 -0.057 0.000 1.044 124 I HN 0.362 nan 8.210 nan 0.000 0.408 125 Q N 1.792 121.541 119.800 -0.085 0.000 2.014 125 Q HA -0.294 4.051 4.340 0.009 0.000 0.207 125 Q C 2.157 178.118 176.000 -0.065 0.000 0.993 125 Q CA 2.188 57.953 55.803 -0.063 0.000 0.850 125 Q CB -0.375 28.329 28.738 -0.056 0.000 0.916 125 Q HN 0.279 nan 8.270 nan 0.000 0.417 126 K N -0.558 119.792 120.400 -0.084 0.000 2.063 126 K HA -0.181 4.145 4.320 0.009 0.000 0.208 126 K C 1.392 177.950 176.600 -0.071 0.000 1.048 126 K CA 1.606 57.847 56.287 -0.077 0.000 0.928 126 K CB -0.024 32.422 32.500 -0.091 0.000 0.713 126 K HN 0.242 nan 8.250 nan 0.000 0.442 127 E N 0.286 120.429 120.200 -0.095 0.000 2.511 127 E HA -0.037 4.319 4.350 0.009 0.000 0.196 127 E C 0.020 176.607 176.600 -0.021 0.000 1.066 127 E CA 0.585 56.953 56.400 -0.054 0.000 0.871 127 E CB 0.532 30.202 29.700 -0.050 0.000 0.863 127 E HN 0.432 nan 8.360 nan 0.000 0.520 128 T N -1.858 112.679 114.554 -0.028 0.000 3.305 128 T HA 0.415 4.770 4.350 0.009 0.000 0.309 128 T C -0.096 174.593 174.700 -0.019 0.000 0.889 128 T CA -0.848 61.242 62.100 -0.015 0.000 1.386 128 T CB 0.043 68.907 68.868 -0.007 0.000 0.929 128 T HN -0.104 nan 8.240 nan 0.000 0.538 129 L N 0.000 121.212 121.223 -0.018 0.000 2.949 129 L HA 0.000 4.345 4.340 0.009 0.000 0.249 129 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 129 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502