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 1lo9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARSITMQQRI EFGDCNPAGI VWYPNYHRWL DAASRNYFIK CGLPPWRQTV DATA SEQUENCE VERGIVGTPI VSCNASFVCT ASYDDVLTIE TCIKEWRRKS FVQRHSVSRT DATA SEQUENCE TPGGDVQLVM RADEIRVFAM NDGERLRAIE VPADYIELCS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.619 177.584 0.058 0.000 1.274 2 A CA 0.000 52.063 52.037 0.043 0.000 0.836 2 A CB 0.000 19.034 19.000 0.056 0.000 0.831 3 R N 0.860 121.420 120.500 0.100 0.000 2.483 3 R HA 0.359 4.695 4.340 -0.008 0.000 0.329 3 R C -0.108 176.285 176.300 0.154 0.000 0.961 3 R CA 1.281 57.445 56.100 0.108 0.000 1.041 3 R CB -0.097 30.281 30.300 0.131 0.000 0.930 3 R HN 1.128 nan 8.270 nan 0.000 0.413 4 S N 6.204 121.958 115.700 0.091 0.000 2.502 4 S HA 0.525 4.991 4.470 -0.008 0.000 0.304 4 S C -0.247 174.395 174.600 0.070 0.000 1.097 4 S CA -1.019 57.241 58.200 0.101 0.000 1.045 4 S CB 0.893 64.117 63.200 0.040 0.000 1.019 4 S HN 0.501 nan 8.310 nan 0.000 0.481 5 I N 3.046 123.686 120.570 0.116 0.000 2.525 5 I HA 0.473 4.639 4.170 -0.008 0.000 0.301 5 I C 0.238 176.388 176.117 0.057 0.000 0.992 5 I CA -0.473 60.863 61.300 0.060 0.000 1.162 5 I CB 1.722 39.754 38.000 0.054 0.000 1.332 5 I HN 0.649 nan 8.210 nan 0.000 0.458 6 T N 6.937 121.508 114.554 0.029 0.000 2.879 6 T HA 0.631 4.976 4.350 -0.008 0.000 0.290 6 T C -0.470 174.241 174.700 0.019 0.000 0.993 6 T CA -0.583 61.533 62.100 0.027 0.000 0.975 6 T CB 1.284 70.160 68.868 0.014 0.000 0.981 6 T HN 0.620 nan 8.240 nan 0.000 0.439 7 M N 2.690 122.305 119.600 0.025 0.000 2.518 7 M HA 0.669 5.144 4.480 -0.008 0.000 0.300 7 M C -1.261 175.034 176.300 -0.008 0.000 1.175 7 M CA -0.866 54.441 55.300 0.011 0.000 0.890 7 M CB 2.218 34.832 32.600 0.023 0.000 1.710 7 M HN 0.294 nan 8.290 nan 0.000 0.453 8 Q N 1.605 121.386 119.800 -0.031 0.000 2.226 8 Q HA 0.558 4.893 4.340 -0.008 0.000 0.256 8 Q C -1.348 174.581 176.000 -0.119 0.000 0.962 8 Q CA -0.828 54.938 55.803 -0.063 0.000 0.887 8 Q CB 2.172 30.878 28.738 -0.054 0.000 1.282 8 Q HN 0.695 nan 8.270 nan 0.000 0.449 9 Q N 1.293 120.978 119.800 -0.193 0.000 2.263 9 Q HA 0.265 4.600 4.340 -0.008 0.000 0.262 9 Q C -1.725 174.047 176.000 -0.379 0.000 0.984 9 Q CA -0.305 55.286 55.803 -0.354 0.000 0.813 9 Q CB 1.600 29.971 28.738 -0.611 0.000 1.299 9 Q HN 0.499 nan 8.270 nan 0.000 0.428 10 R N 4.087 124.415 120.500 -0.287 0.000 2.265 10 R HA 0.434 4.769 4.340 -0.008 0.000 0.314 10 R C -0.461 175.714 176.300 -0.207 0.000 1.053 10 R CA -0.388 55.596 56.100 -0.193 0.000 0.931 10 R CB 0.545 30.796 30.300 -0.081 0.000 1.024 10 R HN 0.718 nan 8.270 nan 0.000 0.457 11 I N 4.421 124.914 120.570 -0.129 0.000 2.452 11 I HA 0.049 4.214 4.170 -0.008 0.000 0.287 11 I C 0.337 176.546 176.117 0.153 0.000 1.079 11 I CA 0.181 61.479 61.300 -0.004 0.000 1.387 11 I CB 0.825 38.855 38.000 0.050 0.000 1.404 11 I HN 0.369 nan 8.210 nan 0.000 0.522 12 E N 4.943 125.259 120.200 0.194 0.000 2.214 12 E HA 0.125 4.470 4.350 -0.008 0.000 0.274 12 E C 0.490 177.228 176.600 0.230 0.000 0.977 12 E CA -0.666 55.856 56.400 0.204 0.000 0.827 12 E CB 1.233 31.030 29.700 0.162 0.000 1.130 12 E HN 0.483 nan 8.360 nan 0.000 0.394 13 F N 2.556 122.461 119.950 -0.075 0.000 2.085 13 F HA -0.259 4.262 4.527 -0.010 0.000 0.299 13 F C 1.898 177.650 175.800 -0.081 0.000 1.096 13 F CA 2.577 60.404 58.000 -0.289 0.000 1.227 13 F CB -0.345 38.370 39.000 -0.475 0.000 0.983 13 F HN 0.649 nan 8.300 nan 0.000 0.482 14 G N -0.193 108.698 108.800 0.151 0.000 2.469 14 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.219 14 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.219 14 G C 1.276 176.192 174.900 0.027 0.000 1.150 14 G CA 1.146 46.285 45.100 0.065 0.000 0.763 14 G HN 0.439 nan 8.290 nan 0.000 0.561 15 D N -0.073 120.395 120.400 0.115 0.000 2.309 15 D HA -0.037 4.598 4.640 -0.008 0.000 0.212 15 D C 1.243 177.613 176.300 0.118 0.000 0.968 15 D CA 0.645 54.738 54.000 0.156 0.000 0.882 15 D CB -0.360 40.634 40.800 0.324 0.000 0.918 15 D HN 0.346 nan 8.370 nan 0.000 0.503 16 C N 1.820 121.141 119.300 0.035 0.000 2.365 16 C HA 0.497 4.952 4.460 -0.008 0.000 0.349 16 C C 0.672 175.590 174.990 -0.121 0.000 1.191 16 C CA -1.521 57.503 59.018 0.011 0.000 2.114 16 C CB 0.754 28.536 27.740 0.070 0.000 2.367 16 C HN 0.211 nan 8.230 nan 0.000 0.530 17 N N 1.573 120.221 118.700 -0.086 0.000 2.418 17 N HA 0.409 5.144 4.740 -0.008 0.000 0.283 17 N C -2.114 173.299 175.510 -0.161 0.000 1.267 17 N CA -1.795 51.138 53.050 -0.195 0.000 0.975 17 N CB -0.744 37.649 38.487 -0.157 0.000 1.167 17 N HN 0.279 nan 8.380 nan 0.000 0.581 18 P HA -0.049 nan 4.420 nan 0.000 0.220 18 P C 0.634 177.898 177.300 -0.060 0.000 1.148 18 P CA 1.508 64.539 63.100 -0.114 0.000 0.803 18 P CB -0.193 31.444 31.700 -0.105 0.000 0.782 19 A N -0.550 122.247 122.820 -0.040 0.000 2.209 19 A HA 0.337 4.652 4.320 -0.008 0.000 0.212 19 A C 1.617 179.206 177.584 0.009 0.000 1.158 19 A CA 0.868 52.901 52.037 -0.005 0.000 0.742 19 A CB -1.395 17.613 19.000 0.013 0.000 0.790 19 A HN 0.253 nan 8.150 nan 0.000 0.472 20 G N -0.773 108.026 108.800 -0.001 0.000 2.198 20 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.257 20 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.257 20 G C -0.081 174.849 174.900 0.050 0.000 1.042 20 G CA 0.578 45.695 45.100 0.028 0.000 0.791 20 G HN 1.240 nan 8.290 nan 0.000 0.502 21 I N -3.603 117.003 120.570 0.060 0.000 2.994 21 I HA 0.727 4.893 4.170 -0.008 0.000 0.306 21 I C 0.681 176.866 176.117 0.114 0.000 1.195 21 I CA -1.895 59.458 61.300 0.088 0.000 1.001 21 I CB 1.491 39.547 38.000 0.094 0.000 1.244 21 I HN -0.040 nan 8.210 nan 0.000 0.437 22 V N 1.860 121.846 119.914 0.120 0.000 2.790 22 V HA -0.199 3.917 4.120 -0.008 0.000 0.304 22 V C -0.503 175.672 176.094 0.134 0.000 1.142 22 V CA 0.800 63.150 62.300 0.083 0.000 1.282 22 V CB -0.216 31.578 31.823 -0.049 0.000 0.877 22 V HN 0.743 nan 8.190 nan 0.000 0.504 23 W N 6.863 128.096 121.300 -0.111 0.000 2.335 23 W HA 0.384 5.038 4.660 -0.010 0.000 0.306 23 W C 1.089 177.516 176.519 -0.154 0.000 1.216 23 W CA -1.640 55.644 57.345 -0.102 0.000 1.237 23 W CB 0.191 29.567 29.460 -0.141 0.000 1.243 23 W HN 0.744 nan 8.180 nan 0.000 0.493 24 Y N 5.863 125.944 120.300 -0.364 0.000 2.139 24 Y HA -0.186 4.359 4.550 -0.008 0.000 0.282 24 Y C -0.948 174.762 175.900 -0.316 0.000 1.179 24 Y CA 1.674 59.593 58.100 -0.302 0.000 1.161 24 Y CB -2.152 36.068 38.460 -0.400 0.000 0.970 24 Y HN 0.253 nan 8.280 nan 0.000 0.511 25 P HA -0.162 nan 4.420 nan 0.000 0.217 25 P C 0.879 177.849 177.300 -0.550 0.000 1.148 25 P CA 1.993 64.595 63.100 -0.829 0.000 0.828 25 P CB -0.119 30.837 31.700 -1.241 0.000 0.783 26 N N -1.477 116.801 118.700 -0.703 0.000 2.149 26 N HA -0.196 4.540 4.740 -0.008 0.000 0.188 26 N C 1.699 176.385 175.510 -1.372 0.000 1.019 26 N CA 1.299 53.725 53.050 -1.041 0.000 0.857 26 N CB -0.923 36.929 38.487 -1.059 0.000 0.997 26 N HN 0.264 nan 8.380 nan 0.000 0.426 27 Y N 1.655 121.497 120.300 -0.764 0.000 2.097 27 Y HA -0.170 4.374 4.550 -0.010 0.000 0.282 27 Y C 2.641 178.285 175.900 -0.428 0.000 1.152 27 Y CA 1.202 59.067 58.100 -0.392 0.000 1.136 27 Y CB -0.887 37.491 38.460 -0.136 0.000 0.975 27 Y HN 0.274 nan 8.280 nan 0.000 0.498 28 H N -0.024 119.025 119.070 -0.034 0.000 2.289 28 H HA -0.181 4.371 4.556 -0.007 0.000 0.294 28 H C 2.340 177.584 175.328 -0.139 0.000 1.095 28 H CA 1.846 57.844 56.048 -0.084 0.000 1.256 28 H CB -0.351 29.350 29.762 -0.102 0.000 1.359 28 H HN 0.339 nan 8.280 nan 0.000 0.487 29 R N 0.091 120.476 120.500 -0.191 0.000 2.094 29 R HA -0.187 4.149 4.340 -0.008 0.000 0.239 29 R C 2.440 178.711 176.300 -0.048 0.000 1.137 29 R CA 1.650 57.635 56.100 -0.193 0.000 0.943 29 R CB -0.364 29.691 30.300 -0.408 0.000 0.850 29 R HN 0.425 nan 8.270 nan 0.000 0.433 30 W N 0.634 121.938 121.300 0.006 0.000 2.374 30 W HA -0.099 4.564 4.660 0.006 0.000 0.288 30 W C 1.950 178.445 176.519 -0.040 0.000 1.218 30 W CA 0.201 57.547 57.345 0.002 0.000 1.245 30 W CB -0.830 28.642 29.460 0.019 0.000 1.126 30 W HN 0.082 nan 8.180 nan 0.000 0.545 31 L N 0.488 121.752 121.223 0.069 0.000 2.017 31 L HA -0.195 4.140 4.340 -0.008 0.000 0.208 31 L C 2.037 178.840 176.870 -0.111 0.000 1.073 31 L CA 2.069 56.785 54.840 -0.208 0.000 0.745 31 L CB -1.748 40.130 42.059 -0.302 0.000 0.894 31 L HN -0.080 nan 8.230 nan 0.000 0.432 32 D N -0.987 119.424 120.400 0.018 0.000 2.178 32 D HA -0.149 4.486 4.640 -0.008 0.000 0.201 32 D C 2.133 178.518 176.300 0.142 0.000 0.980 32 D CA 1.160 55.216 54.000 0.094 0.000 0.842 32 D CB 0.212 41.067 40.800 0.091 0.000 0.948 32 D HN 0.285 nan 8.370 nan 0.000 0.472 33 A N 0.582 123.486 122.820 0.139 0.000 1.841 33 A HA 0.039 4.355 4.320 -0.008 0.000 0.214 33 A C 2.409 180.081 177.584 0.147 0.000 1.195 33 A CA 2.197 54.328 52.037 0.157 0.000 0.611 33 A CB -1.264 17.847 19.000 0.185 0.000 0.835 33 A HN 0.284 nan 8.150 nan 0.000 0.443 34 A N -0.760 122.142 122.820 0.137 0.000 1.948 34 A HA -0.158 4.157 4.320 -0.008 0.000 0.220 34 A C 2.467 180.172 177.584 0.202 0.000 1.177 34 A CA 2.375 54.506 52.037 0.156 0.000 0.636 34 A CB -1.040 18.057 19.000 0.161 0.000 0.815 34 A HN 0.591 nan 8.150 nan 0.000 0.449 35 S N -0.790 115.053 115.700 0.240 0.000 2.351 35 S HA -0.241 4.225 4.470 -0.008 0.000 0.220 35 S C 2.245 176.957 174.600 0.187 0.000 1.035 35 S CA 1.738 60.089 58.200 0.252 0.000 1.031 35 S CB -0.365 63.017 63.200 0.304 0.000 0.928 35 S HN 0.634 nan 8.310 nan 0.000 0.433 36 R N 0.638 121.301 120.500 0.272 0.000 2.073 36 R HA -0.113 4.222 4.340 -0.008 0.000 0.234 36 R C 2.313 178.706 176.300 0.156 0.000 1.134 36 R CA 1.747 58.024 56.100 0.296 0.000 0.952 36 R CB -0.610 29.843 30.300 0.254 0.000 0.850 36 R HN 0.522 nan 8.270 nan 0.000 0.433 37 N N -0.090 118.678 118.700 0.113 0.000 2.091 37 N HA -0.285 4.450 4.740 -0.008 0.000 0.193 37 N C 1.584 177.118 175.510 0.041 0.000 1.021 37 N CA 1.878 54.966 53.050 0.063 0.000 0.862 37 N CB -0.405 38.126 38.487 0.072 0.000 1.018 37 N HN 0.363 nan 8.380 nan 0.000 0.429 38 Y N -0.286 119.947 120.300 -0.111 0.000 2.097 38 Y HA -0.234 4.311 4.550 -0.009 0.000 0.282 38 Y C 1.669 177.462 175.900 -0.178 0.000 1.152 38 Y CA 2.025 59.990 58.100 -0.225 0.000 1.136 38 Y CB -0.617 37.576 38.460 -0.446 0.000 0.975 38 Y HN 0.055 nan 8.280 nan 0.000 0.498 39 F N -0.266 119.757 119.950 0.121 0.000 2.234 39 F HA -0.200 4.323 4.527 -0.007 0.000 0.299 39 F C 2.321 178.021 175.800 -0.166 0.000 1.087 39 F CA 0.665 58.654 58.000 -0.018 0.000 1.340 39 F CB -0.682 38.347 39.000 0.049 0.000 1.031 39 F HN 0.129 nan 8.300 nan 0.000 0.500 40 I N -0.018 120.564 120.570 0.019 0.000 2.202 40 I HA -0.214 3.951 4.170 -0.008 0.000 0.242 40 I C 2.125 178.193 176.117 -0.083 0.000 1.091 40 I CA 1.252 62.507 61.300 -0.075 0.000 1.368 40 I CB -0.797 37.153 38.000 -0.082 0.000 1.058 40 I HN 0.040 nan 8.210 nan 0.000 0.410 41 K N 0.119 120.461 120.400 -0.096 0.000 2.515 41 K HA -0.071 4.245 4.320 -0.008 0.000 0.196 41 K C 1.855 178.360 176.600 -0.158 0.000 1.038 41 K CA 0.571 56.788 56.287 -0.116 0.000 0.967 41 K CB -0.374 32.057 32.500 -0.115 0.000 0.780 41 K HN 0.389 nan 8.250 nan 0.000 0.483 42 C N -0.609 118.582 119.300 -0.181 0.000 2.780 42 C HA 0.226 4.681 4.460 -0.008 0.000 0.267 42 C C 1.484 176.425 174.990 -0.082 0.000 1.266 42 C CA 0.392 59.305 59.018 -0.175 0.000 1.709 42 C CB -0.337 27.250 27.740 -0.255 0.000 1.975 42 C HN 0.684 nan 8.230 nan 0.000 0.582 43 G N 0.199 108.954 108.800 -0.075 0.000 2.175 43 G HA2 -0.131 3.825 3.960 -0.008 0.000 0.182 43 G HA3 -0.131 3.825 3.960 -0.008 0.000 0.182 43 G C -0.375 174.478 174.900 -0.078 0.000 1.003 43 G CA -0.417 44.647 45.100 -0.060 0.000 0.666 43 G HN 0.282 nan 8.290 nan 0.000 0.506 44 L N 1.830 122.981 121.223 -0.121 0.000 2.334 44 L HA 0.609 4.944 4.340 -0.008 0.000 0.277 44 L C -1.502 175.252 176.870 -0.194 0.000 1.075 44 L CA -2.337 52.373 54.840 -0.216 0.000 0.804 44 L CB 0.113 41.893 42.059 -0.464 0.000 1.174 44 L HN -0.117 nan 8.230 nan 0.000 0.438 45 P HA 0.200 nan 4.420 nan 0.000 0.271 45 P C -2.569 174.618 177.300 -0.188 0.000 1.244 45 P CA -1.168 61.869 63.100 -0.105 0.000 0.793 45 P CB -0.546 31.143 31.700 -0.019 0.000 0.984 46 P HA -0.005 nan 4.420 nan 0.000 0.269 46 P C 0.604 177.876 177.300 -0.047 0.000 1.215 46 P CA 0.019 63.007 63.100 -0.186 0.000 0.780 46 P CB 0.341 32.005 31.700 -0.059 0.000 0.898 47 W N 0.901 122.242 121.300 0.068 0.000 2.333 47 W HA -0.174 4.484 4.660 -0.003 0.000 0.316 47 W C 2.706 179.266 176.519 0.067 0.000 1.215 47 W CA 0.392 57.784 57.345 0.078 0.000 1.278 47 W CB -0.670 28.841 29.460 0.085 0.000 1.154 47 W HN 0.410 nan 8.180 nan 0.000 0.486 48 R N 0.619 121.283 120.500 0.274 0.000 2.189 48 R HA -0.355 3.981 4.340 -0.008 0.000 0.252 48 R C 2.220 178.603 176.300 0.137 0.000 1.134 48 R CA 2.579 58.779 56.100 0.167 0.000 0.954 48 R CB -0.686 29.679 30.300 0.109 0.000 0.890 48 R HN 0.336 nan 8.270 nan 0.000 0.443 49 Q N -0.823 119.051 119.800 0.123 0.000 2.020 49 Q HA -0.134 4.201 4.340 -0.008 0.000 0.198 49 Q C 1.979 178.059 176.000 0.133 0.000 0.974 49 Q CA 2.244 58.107 55.803 0.101 0.000 0.829 49 Q CB -0.047 28.732 28.738 0.068 0.000 0.894 49 Q HN 0.560 nan 8.270 nan 0.000 0.433 50 T N -1.619 113.051 114.554 0.194 0.000 2.778 50 T HA -0.149 4.197 4.350 -0.008 0.000 0.269 50 T C 1.791 176.604 174.700 0.190 0.000 1.050 50 T CA 1.300 63.541 62.100 0.235 0.000 1.137 50 T CB -0.750 68.349 68.868 0.384 0.000 0.860 50 T HN 0.168 nan 8.240 nan 0.000 0.468 51 V N 0.310 120.333 119.914 0.183 0.000 2.913 51 V HA 0.007 4.122 4.120 -0.008 0.000 0.260 51 V C 2.423 178.570 176.094 0.088 0.000 1.098 51 V CA 1.078 63.453 62.300 0.125 0.000 1.121 51 V CB -0.204 31.690 31.823 0.118 0.000 0.714 51 V HN 0.507 nan 8.190 nan 0.000 0.487 52 V N -0.475 119.492 119.914 0.088 0.000 2.949 52 V HA -0.026 4.089 4.120 -0.008 0.000 0.245 52 V C 2.181 178.308 176.094 0.056 0.000 1.086 52 V CA 1.617 63.955 62.300 0.063 0.000 1.097 52 V CB 0.461 32.319 31.823 0.059 0.000 0.762 52 V HN 0.709 nan 8.190 nan 0.000 0.470 53 E N 1.467 121.708 120.200 0.068 0.000 2.140 53 E HA -0.075 4.270 4.350 -0.008 0.000 0.191 53 E C 1.814 178.439 176.600 0.043 0.000 0.973 53 E CA 0.683 57.115 56.400 0.053 0.000 0.829 53 E CB 0.207 29.943 29.700 0.060 0.000 0.781 53 E HN 0.620 nan 8.360 nan 0.000 0.466 54 R N -1.544 118.990 120.500 0.056 0.000 2.534 54 R HA 0.300 4.635 4.340 -0.008 0.000 0.438 54 R C 0.722 177.046 176.300 0.040 0.000 0.913 54 R CA 0.275 56.395 56.100 0.032 0.000 1.130 54 R CB 0.297 30.601 30.300 0.006 0.000 1.611 54 R HN 0.189 nan 8.270 nan 0.000 0.571 55 G N 1.732 110.566 108.800 0.056 0.000 2.168 55 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.263 55 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.263 55 G C 0.171 175.110 174.900 0.065 0.000 0.977 55 G CA 0.494 45.626 45.100 0.053 0.000 0.659 55 G HN 0.401 nan 8.290 nan 0.000 0.533 56 I N 1.331 121.965 120.570 0.106 0.000 2.452 56 I HA 0.219 4.384 4.170 -0.008 0.000 0.287 56 I C 2.001 178.166 176.117 0.080 0.000 1.079 56 I CA 0.063 61.434 61.300 0.118 0.000 1.387 56 I CB 1.305 39.445 38.000 0.233 0.000 1.404 56 I HN 0.104 nan 8.210 nan 0.000 0.522 57 V N 4.304 124.194 119.914 -0.039 0.000 2.446 57 V HA 0.412 4.527 4.120 -0.008 0.000 0.244 57 V C 0.857 176.651 176.094 -0.499 0.000 1.039 57 V CA 1.435 63.663 62.300 -0.119 0.000 1.045 57 V CB -0.358 31.400 31.823 -0.109 0.000 0.681 57 V HN 0.941 nan 8.190 nan 0.000 0.459 58 G N -0.023 108.299 108.800 -0.796 0.000 2.452 58 G HA2 0.407 4.363 3.960 -0.008 0.000 0.224 58 G HA3 0.407 4.363 3.960 -0.008 0.000 0.224 58 G C -0.390 173.913 174.900 -0.994 0.000 1.208 58 G CA 0.217 44.194 45.100 -1.872 0.000 0.946 58 G HN 1.112 nan 8.290 nan 0.000 0.481 59 T N 0.360 114.490 114.554 -0.707 0.000 3.068 59 T HA 0.699 5.044 4.350 -0.008 0.000 0.364 59 T C -2.988 171.616 174.700 -0.159 0.000 1.161 59 T CA -1.365 60.535 62.100 -0.334 0.000 1.155 59 T CB 1.860 70.624 68.868 -0.173 0.000 1.060 59 T HN 0.384 nan 8.240 nan 0.000 0.513 60 P HA 0.382 nan 4.420 nan 0.000 0.274 60 P C -0.284 176.938 177.300 -0.130 0.000 1.231 60 P CA -0.707 62.322 63.100 -0.119 0.000 0.790 60 P CB 0.776 32.413 31.700 -0.106 0.000 0.951 61 I N 3.056 123.570 120.570 -0.095 0.000 2.342 61 I HA 0.056 4.221 4.170 -0.008 0.000 0.291 61 I C 0.991 177.049 176.117 -0.098 0.000 1.010 61 I CA -0.214 61.026 61.300 -0.100 0.000 1.308 61 I CB 0.978 38.947 38.000 -0.052 0.000 1.400 61 I HN 0.154 nan 8.210 nan 0.000 0.488 62 V N 2.648 122.492 119.914 -0.116 0.000 3.621 62 V HA 0.439 4.555 4.120 -0.008 0.000 0.263 62 V C 0.504 176.552 176.094 -0.077 0.000 1.272 62 V CA 0.424 62.670 62.300 -0.091 0.000 1.080 62 V CB -0.118 31.651 31.823 -0.090 0.000 0.816 62 V HN 0.669 nan 8.190 nan 0.000 0.451 63 S N -1.003 114.648 115.700 -0.083 0.000 2.547 63 S HA 0.704 5.169 4.470 -0.008 0.000 0.270 63 S C -1.475 173.095 174.600 -0.051 0.000 1.150 63 S CA 0.013 58.176 58.200 -0.063 0.000 0.850 63 S CB 1.662 64.825 63.200 -0.061 0.000 1.118 63 S HN 1.030 nan 8.310 nan 0.000 0.461 64 C N 4.250 123.530 119.300 -0.033 0.000 3.006 64 C HA 0.722 5.177 4.460 -0.008 0.000 0.359 64 C C -1.851 173.134 174.990 -0.008 0.000 1.103 64 C CA -0.572 58.438 59.018 -0.012 0.000 1.286 64 C CB 1.106 28.857 27.740 0.018 0.000 1.694 64 C HN 0.886 nan 8.230 nan 0.000 0.511 65 N N 2.912 121.601 118.700 -0.018 0.000 2.483 65 N HA 0.695 5.430 4.740 -0.008 0.000 0.267 65 N C -0.580 174.889 175.510 -0.068 0.000 0.998 65 N CA 0.119 53.147 53.050 -0.036 0.000 0.918 65 N CB 1.972 40.431 38.487 -0.046 0.000 1.215 65 N HN 1.051 nan 8.380 nan 0.000 0.500 66 A N 1.907 124.678 122.820 -0.081 0.000 2.317 66 A HA 0.769 5.084 4.320 -0.008 0.000 0.327 66 A C -0.570 176.771 177.584 -0.405 0.000 1.178 66 A CA -0.449 51.445 52.037 -0.238 0.000 0.817 66 A CB 0.798 19.753 19.000 -0.074 0.000 1.189 66 A HN 0.477 nan 8.150 nan 0.000 0.489 67 S N 0.756 116.039 115.700 -0.695 0.000 2.677 67 S HA 0.529 4.994 4.470 -0.008 0.000 0.283 67 S C -1.324 172.795 174.600 -0.803 0.000 1.159 67 S CA -0.298 57.549 58.200 -0.589 0.000 1.001 67 S CB 0.472 63.516 63.200 -0.260 0.000 1.032 67 S HN 0.475 nan 8.310 nan 0.000 0.487 68 F N 2.395 122.259 119.950 -0.143 0.000 2.334 68 F HA 0.263 4.784 4.527 -0.009 0.000 0.365 68 F C 1.453 177.201 175.800 -0.086 0.000 1.124 68 F CA -0.794 57.115 58.000 -0.152 0.000 1.166 68 F CB 0.119 39.039 39.000 -0.134 0.000 1.355 68 F HN 0.379 nan 8.300 nan 0.000 0.532 69 V N 0.490 120.407 119.914 0.005 0.000 2.323 69 V HA -0.166 3.949 4.120 -0.008 0.000 0.244 69 V C 0.967 177.088 176.094 0.044 0.000 1.041 69 V CA 0.744 63.049 62.300 0.008 0.000 1.025 69 V CB -0.852 30.957 31.823 -0.024 0.000 0.656 69 V HN 0.881 nan 8.190 nan 0.000 0.451 70 C N -1.537 117.804 119.300 0.069 0.000 3.311 70 C HA 0.664 5.119 4.460 -0.008 0.000 0.325 70 C C 0.217 175.284 174.990 0.127 0.000 1.352 70 C CA -0.340 58.726 59.018 0.080 0.000 1.308 70 C CB 0.889 28.662 27.740 0.056 0.000 1.619 70 C HN 0.524 nan 8.230 nan 0.000 0.469 71 T N 0.171 114.797 114.554 0.120 0.000 2.860 71 T HA 0.646 4.992 4.350 -0.008 0.000 0.299 71 T C 0.071 174.863 174.700 0.154 0.000 1.045 71 T CA 0.525 62.715 62.100 0.150 0.000 1.071 71 T CB 0.903 69.834 68.868 0.105 0.000 0.985 71 T HN 2.402 nan 8.240 nan 0.000 0.537 72 A N 0.952 123.885 122.820 0.187 0.000 2.527 72 A HA 0.846 5.161 4.320 -0.008 0.000 0.293 72 A C -0.234 177.411 177.584 0.101 0.000 1.117 72 A CA -0.821 51.305 52.037 0.149 0.000 0.723 72 A CB 1.931 21.033 19.000 0.171 0.000 1.313 72 A HN 1.017 nan 8.150 nan 0.000 0.411 73 S N -1.705 114.025 115.700 0.050 0.000 2.643 73 S HA 0.608 5.073 4.470 -0.008 0.000 0.270 73 S C -1.319 173.294 174.600 0.023 0.000 1.166 73 S CA -0.537 57.675 58.200 0.021 0.000 0.815 73 S CB 0.542 63.676 63.200 -0.110 0.000 1.139 73 S HN 1.407 nan 8.310 nan 0.000 0.472 74 Y N 1.428 121.771 120.300 0.071 0.000 2.788 74 Y HA 0.288 4.831 4.550 -0.011 0.000 0.341 74 Y C 0.846 176.782 175.900 0.060 0.000 1.258 74 Y CA 0.551 58.700 58.100 0.082 0.000 1.503 74 Y CB -0.017 38.529 38.460 0.143 0.000 1.325 74 Y HN 0.780 nan 8.280 nan 0.000 0.614 75 D N -1.572 118.941 120.400 0.189 0.000 2.001 75 D HA -0.213 4.422 4.640 -0.008 0.000 0.175 75 D C -0.747 175.564 176.300 0.017 0.000 1.313 75 D CA 1.455 55.509 54.000 0.090 0.000 1.259 75 D CB -1.251 39.596 40.800 0.078 0.000 1.284 75 D HN 0.749 nan 8.370 nan 0.000 0.549 76 D N 0.797 121.195 120.400 -0.004 0.000 2.423 76 D HA 0.265 4.900 4.640 -0.008 0.000 0.238 76 D C 0.319 176.599 176.300 -0.035 0.000 1.142 76 D CA 0.255 54.245 54.000 -0.016 0.000 0.884 76 D CB 1.051 41.847 40.800 -0.006 0.000 1.199 76 D HN -0.088 nan 8.370 nan 0.000 0.438 77 V N 3.402 123.294 119.914 -0.038 0.000 2.417 77 V HA 0.311 4.426 4.120 -0.008 0.000 0.291 77 V C 0.314 176.371 176.094 -0.062 0.000 1.024 77 V CA -0.747 61.515 62.300 -0.063 0.000 0.861 77 V CB 1.259 33.055 31.823 -0.046 0.000 0.985 77 V HN 0.281 nan 8.190 nan 0.000 0.436 78 L N 3.698 124.858 121.223 -0.104 0.000 2.334 78 L HA 0.651 4.986 4.340 -0.008 0.000 0.275 78 L C 0.171 177.007 176.870 -0.057 0.000 1.036 78 L CA -0.307 54.493 54.840 -0.067 0.000 0.807 78 L CB 1.837 43.849 42.059 -0.078 0.000 1.231 78 L HN 0.511 nan 8.230 nan 0.000 0.438 79 T N 3.306 117.849 114.554 -0.017 0.000 2.792 79 T HA 0.612 4.958 4.350 -0.008 0.000 0.280 79 T C -0.279 174.430 174.700 0.015 0.000 0.990 79 T CA -0.257 61.838 62.100 -0.007 0.000 0.960 79 T CB 1.081 69.947 68.868 -0.003 0.000 0.939 79 T HN 0.292 nan 8.240 nan 0.000 0.439 80 I N 2.799 123.383 120.570 0.024 0.000 2.411 80 I HA 0.353 4.518 4.170 -0.008 0.000 0.284 80 I C 0.160 176.315 176.117 0.064 0.000 1.012 80 I CA -0.748 60.586 61.300 0.057 0.000 1.119 80 I CB 1.762 39.813 38.000 0.084 0.000 1.261 80 I HN 0.515 nan 8.210 nan 0.000 0.448 81 E N 4.799 125.030 120.200 0.053 0.000 2.105 81 E HA 0.298 4.644 4.350 -0.008 0.000 0.285 81 E C -0.811 175.801 176.600 0.021 0.000 1.055 81 E CA -0.128 56.292 56.400 0.034 0.000 0.843 81 E CB 0.903 30.608 29.700 0.009 0.000 1.067 81 E HN 0.492 nan 8.360 nan 0.000 0.398 82 T N 3.491 118.057 114.554 0.020 0.000 2.895 82 T HA 0.559 4.904 4.350 -0.008 0.000 0.283 82 T C -0.851 173.755 174.700 -0.155 0.000 1.014 82 T CA -0.589 61.443 62.100 -0.113 0.000 1.037 82 T CB 0.783 69.598 68.868 -0.089 0.000 1.006 82 T HN 0.718 nan 8.240 nan 0.000 0.468 83 C N 2.244 121.306 119.300 -0.398 0.000 3.307 83 C HA 0.618 5.074 4.460 -0.008 0.000 0.333 83 C C -1.409 173.245 174.990 -0.560 0.000 1.291 83 C CA -1.179 57.627 59.018 -0.354 0.000 1.273 83 C CB 0.253 27.923 27.740 -0.117 0.000 1.580 83 C HN 0.776 nan 8.230 nan 0.000 0.481 84 I N 3.489 123.754 120.570 -0.508 0.000 2.322 84 I HA 0.193 4.358 4.170 -0.008 0.000 0.292 84 I C 1.249 177.149 176.117 -0.362 0.000 1.060 84 I CA 0.437 61.402 61.300 -0.558 0.000 1.309 84 I CB 0.982 38.534 38.000 -0.747 0.000 1.415 84 I HN 0.965 nan 8.210 nan 0.000 0.492 85 K N 5.929 126.151 120.400 -0.296 0.000 2.031 85 K HA -0.027 4.289 4.320 -0.008 0.000 0.205 85 K C 0.617 177.124 176.600 -0.155 0.000 1.049 85 K CA 1.143 57.320 56.287 -0.183 0.000 0.939 85 K CB 0.544 32.961 32.500 -0.139 0.000 0.717 85 K HN 0.726 nan 8.250 nan 0.000 0.438 86 E N -0.939 119.153 120.200 -0.180 0.000 2.352 86 E HA 0.103 4.448 4.350 -0.008 0.000 0.280 86 E C -1.949 174.622 176.600 -0.049 0.000 0.930 86 E CA -0.756 55.595 56.400 -0.082 0.000 0.765 86 E CB 0.777 30.480 29.700 0.005 0.000 1.219 86 E HN 0.113 nan 8.360 nan 0.000 0.434 87 W N 3.929 125.311 121.300 0.138 0.000 2.391 87 W HA 0.458 5.113 4.660 -0.009 0.000 0.311 87 W C 1.000 177.604 176.519 0.142 0.000 1.087 87 W CA -0.599 56.855 57.345 0.181 0.000 1.209 87 W CB 1.389 30.941 29.460 0.153 0.000 1.273 87 W HN 0.436 nan 8.180 nan 0.000 0.482 88 R N 1.262 122.002 120.500 0.399 0.000 2.120 88 R HA 0.485 4.820 4.340 -0.008 0.000 0.117 88 R C 1.651 178.089 176.300 0.229 0.000 1.688 88 R CA -0.683 55.563 56.100 0.243 0.000 1.540 88 R CB 0.194 30.591 30.300 0.161 0.000 1.245 88 R HN 0.387 nan 8.270 nan 0.000 0.482 89 R N 0.656 121.264 120.500 0.180 0.000 2.049 89 R HA 0.156 4.491 4.340 -0.008 0.000 0.202 89 R C 1.320 177.727 176.300 0.178 0.000 1.306 89 R CA 0.457 56.645 56.100 0.147 0.000 1.107 89 R CB 0.357 30.714 30.300 0.094 0.000 0.996 89 R HN 0.090 nan 8.270 nan 0.000 0.469 90 K N 0.240 120.736 120.400 0.159 0.000 2.358 90 K HA 0.158 4.473 4.320 -0.008 0.000 0.197 90 K C -0.077 176.646 176.600 0.205 0.000 1.025 90 K CA 0.089 56.481 56.287 0.175 0.000 1.104 90 K CB 1.345 33.909 32.500 0.106 0.000 0.855 90 K HN 0.186 nan 8.250 nan 0.000 0.531 91 S N 0.283 116.103 115.700 0.201 0.000 2.715 91 S HA 0.756 5.221 4.470 -0.008 0.000 0.307 91 S C -0.726 174.045 174.600 0.284 0.000 1.119 91 S CA -0.903 57.362 58.200 0.109 0.000 0.937 91 S CB 1.119 64.307 63.200 -0.020 0.000 1.150 91 S HN 0.180 nan 8.310 nan 0.000 0.521 92 F N -1.585 118.422 119.950 0.095 0.000 2.672 92 F HA 0.688 5.211 4.527 -0.008 0.000 0.311 92 F C -1.793 173.942 175.800 -0.108 0.000 1.113 92 F CA -1.353 56.653 58.000 0.011 0.000 0.996 92 F CB 0.835 39.848 39.000 0.023 0.000 1.286 92 F HN 0.424 nan 8.300 nan 0.000 0.441 93 V N 2.842 122.797 119.914 0.067 0.000 2.406 93 V HA 0.366 4.481 4.120 -0.008 0.000 0.272 93 V C -0.433 175.614 176.094 -0.078 0.000 1.043 93 V CA -0.286 61.990 62.300 -0.040 0.000 0.915 93 V CB 1.230 33.007 31.823 -0.077 0.000 0.988 93 V HN 0.873 nan 8.190 nan 0.000 0.466 94 Q N 4.916 124.662 119.800 -0.089 0.000 2.357 94 Q HA 0.475 4.810 4.340 -0.008 0.000 0.266 94 Q C -0.435 175.335 176.000 -0.384 0.000 1.021 94 Q CA -0.674 54.964 55.803 -0.275 0.000 0.784 94 Q CB 1.389 30.017 28.738 -0.183 0.000 1.243 94 Q HN 0.779 nan 8.270 nan 0.000 0.465 95 R N 3.410 123.635 120.500 -0.458 0.000 2.407 95 R HA 0.411 4.746 4.340 -0.008 0.000 0.303 95 R C -1.259 174.763 176.300 -0.463 0.000 0.981 95 R CA -0.288 55.606 56.100 -0.343 0.000 0.905 95 R CB 0.896 31.071 30.300 -0.209 0.000 1.099 95 R HN 0.668 nan 8.270 nan 0.000 0.459 96 H N 1.585 120.593 119.070 -0.104 0.000 2.759 96 H HA 0.307 4.857 4.556 -0.010 0.000 0.354 96 H C -1.140 174.140 175.328 -0.081 0.000 1.074 96 H CA -0.949 55.050 56.048 -0.081 0.000 1.226 96 H CB 2.349 32.076 29.762 -0.058 0.000 1.648 96 H HN 0.509 nan 8.280 nan 0.000 0.529 97 S N 2.404 118.139 115.700 0.059 0.000 2.659 97 S HA 0.314 4.779 4.470 -0.008 0.000 0.312 97 S C 0.119 174.729 174.600 0.016 0.000 1.114 97 S CA -0.729 57.474 58.200 0.005 0.000 1.063 97 S CB 1.632 64.819 63.200 -0.021 0.000 0.996 97 S HN 0.295 nan 8.310 nan 0.000 0.478 98 V N 3.522 123.434 119.914 -0.003 0.000 2.439 98 V HA 0.806 4.921 4.120 -0.008 0.000 0.282 98 V C 0.265 176.368 176.094 0.015 0.000 1.039 98 V CA -0.405 61.910 62.300 0.024 0.000 0.913 98 V CB 1.155 33.007 31.823 0.048 0.000 0.983 98 V HN 0.991 nan 8.190 nan 0.000 0.460 99 S N 4.464 120.181 115.700 0.028 0.000 2.638 99 S HA 0.969 5.434 4.470 -0.008 0.000 0.274 99 S C -0.959 173.657 174.600 0.026 0.000 1.157 99 S CA -1.201 57.012 58.200 0.023 0.000 0.826 99 S CB 2.795 66.000 63.200 0.008 0.000 1.139 99 S HN 0.917 nan 8.310 nan 0.000 0.474 100 R N -0.533 119.982 120.500 0.024 0.000 2.808 100 R HA 0.820 5.156 4.340 -0.008 0.000 0.272 100 R C -1.219 175.087 176.300 0.009 0.000 0.995 100 R CA -0.554 55.556 56.100 0.017 0.000 0.917 100 R CB 0.670 30.985 30.300 0.025 0.000 1.217 100 R HN 0.525 nan 8.270 nan 0.000 0.471 101 T N 1.094 115.650 114.554 0.003 0.000 2.767 101 T HA 0.345 4.690 4.350 -0.008 0.000 0.284 101 T C -0.543 174.157 174.700 0.000 0.000 0.973 101 T CA -0.353 61.747 62.100 0.001 0.000 0.996 101 T CB 1.329 70.195 68.868 -0.002 0.000 0.927 101 T HN 0.556 nan 8.240 nan 0.000 0.456 102 T N 4.387 118.942 114.554 0.001 0.000 2.904 102 T HA 0.259 4.605 4.350 -0.008 0.000 0.290 102 T C -1.408 173.291 174.700 -0.002 0.000 1.018 102 T CA -1.853 60.248 62.100 0.000 0.000 1.075 102 T CB 0.724 69.593 68.868 0.001 0.000 0.986 102 T HN 0.270 nan 8.240 nan 0.000 0.523 103 P HA 0.077 nan 4.420 nan 0.000 0.236 103 P C 1.019 178.318 177.300 -0.002 0.000 1.172 103 P CA 0.428 63.526 63.100 -0.003 0.000 0.759 103 P CB -0.144 31.554 31.700 -0.003 0.000 0.843 104 G N -0.872 107.928 108.800 -0.001 0.000 3.088 104 G HA2 0.267 4.223 3.960 -0.008 0.000 0.212 104 G HA3 0.267 4.223 3.960 -0.008 0.000 0.212 104 G C 1.172 176.071 174.900 -0.001 0.000 1.173 104 G CA 0.276 45.375 45.100 -0.001 0.000 0.779 104 G HN 0.373 nan 8.290 nan 0.000 0.540 105 G N -0.065 108.734 108.800 -0.001 0.000 2.155 105 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.257 105 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.257 105 G C -0.041 174.858 174.900 -0.001 0.000 0.983 105 G CA 0.244 45.343 45.100 -0.002 0.000 0.676 105 G HN 0.442 nan 8.290 nan 0.000 0.528 106 D N -0.111 120.289 120.400 -0.001 0.000 2.255 106 D HA 0.490 5.125 4.640 -0.008 0.000 0.249 106 D C 0.440 176.740 176.300 0.001 0.000 1.078 106 D CA -0.090 53.910 54.000 -0.000 0.000 0.896 106 D CB 1.969 42.769 40.800 0.000 0.000 1.194 106 D HN 0.084 nan 8.370 nan 0.000 0.429 107 V N 2.851 122.766 119.914 0.000 0.000 2.370 107 V HA 0.227 4.342 4.120 -0.008 0.000 0.279 107 V C -0.054 176.042 176.094 0.002 0.000 1.029 107 V CA -0.674 61.626 62.300 0.001 0.000 0.870 107 V CB 1.196 33.019 31.823 -0.000 0.000 0.984 107 V HN 0.348 nan 8.190 nan 0.000 0.451 108 Q N 3.821 123.625 119.800 0.006 0.000 2.348 108 Q HA 0.526 4.861 4.340 -0.008 0.000 0.265 108 Q C -0.712 175.293 176.000 0.009 0.000 0.998 108 Q CA -0.903 54.905 55.803 0.008 0.000 0.831 108 Q CB 2.375 31.121 28.738 0.013 0.000 1.251 108 Q HN 0.632 nan 8.270 nan 0.000 0.456 109 L N 3.680 124.903 121.223 -0.000 0.000 2.584 109 L HA -0.062 4.273 4.340 -0.008 0.000 0.272 109 L C 0.142 177.010 176.870 -0.003 0.000 1.195 109 L CA 0.832 55.666 54.840 -0.010 0.000 0.920 109 L CB 0.616 42.661 42.059 -0.023 0.000 1.173 109 L HN 0.688 nan 8.230 nan 0.000 0.489 110 V N 4.997 124.910 119.914 -0.001 0.000 2.490 110 V HA 0.208 4.323 4.120 -0.008 0.000 0.238 110 V C 0.532 176.591 176.094 -0.058 0.000 1.056 110 V CA 1.323 63.635 62.300 0.020 0.000 1.075 110 V CB -0.222 31.657 31.823 0.094 0.000 0.746 110 V HN 0.902 nan 8.190 nan 0.000 0.479 111 M N -0.944 118.566 119.600 -0.150 0.000 2.578 111 M HA 0.678 5.154 4.480 -0.008 0.000 0.276 111 M C -0.914 175.221 176.300 -0.275 0.000 1.245 111 M CA -0.530 54.574 55.300 -0.326 0.000 0.871 111 M CB 2.413 34.628 32.600 -0.642 0.000 1.722 111 M HN -0.019 nan 8.290 nan 0.000 0.473 112 R N 1.293 121.591 120.500 -0.336 0.000 2.808 112 R HA 1.001 5.336 4.340 -0.008 0.000 0.272 112 R C -2.091 174.060 176.300 -0.248 0.000 0.995 112 R CA -0.540 55.427 56.100 -0.221 0.000 0.917 112 R CB 2.551 32.759 30.300 -0.154 0.000 1.217 112 R HN 1.278 nan 8.270 nan 0.000 0.471 113 A N 2.177 124.925 122.820 -0.121 0.000 2.577 113 A HA 0.393 4.709 4.320 -0.008 0.000 0.297 113 A C -2.154 175.438 177.584 0.014 0.000 1.060 113 A CA -0.876 51.113 52.037 -0.079 0.000 0.697 113 A CB 1.755 20.700 19.000 -0.092 0.000 1.281 113 A HN 0.660 nan 8.150 nan 0.000 0.402 114 D N 2.090 122.481 120.400 -0.014 0.000 2.425 114 D HA 0.478 5.113 4.640 -0.008 0.000 0.240 114 D C -0.649 175.648 176.300 -0.005 0.000 1.080 114 D CA 0.123 54.109 54.000 -0.023 0.000 0.836 114 D CB 1.590 42.356 40.800 -0.056 0.000 1.125 114 D HN 0.579 nan 8.370 nan 0.000 0.525 115 E N 1.485 121.697 120.200 0.019 0.000 2.195 115 E HA 0.518 4.864 4.350 -0.008 0.000 0.271 115 E C -0.064 176.492 176.600 -0.074 0.000 0.923 115 E CA -0.786 55.617 56.400 0.005 0.000 0.790 115 E CB 2.415 32.160 29.700 0.075 0.000 1.155 115 E HN 0.314 nan 8.360 nan 0.000 0.402 116 I N 3.269 123.763 120.570 -0.125 0.000 2.307 116 I HA 0.353 4.518 4.170 -0.008 0.000 0.289 116 I C 0.237 176.152 176.117 -0.337 0.000 1.021 116 I CA -0.367 60.796 61.300 -0.229 0.000 1.224 116 I CB 0.633 38.535 38.000 -0.164 0.000 1.376 116 I HN 0.360 nan 8.210 nan 0.000 0.470 117 R N 4.511 124.594 120.500 -0.695 0.000 2.960 117 R HA 0.872 5.207 4.340 -0.008 0.000 0.249 117 R C -0.872 174.818 176.300 -1.016 0.000 1.192 117 R CA -0.785 54.832 56.100 -0.805 0.000 1.035 117 R CB 2.572 32.439 30.300 -0.722 0.000 1.234 117 R HN 0.497 nan 8.270 nan 0.000 0.493 118 V N -2.298 117.269 119.914 -0.579 0.000 3.202 118 V HA 0.630 4.745 4.120 -0.008 0.000 0.306 118 V C -1.407 174.641 176.094 -0.078 0.000 1.283 118 V CA -1.052 61.126 62.300 -0.204 0.000 1.065 118 V CB 1.826 33.598 31.823 -0.084 0.000 1.079 118 V HN 0.506 nan 8.190 nan 0.000 0.448 119 F N 1.194 121.265 119.950 0.202 0.000 2.436 119 F HA 0.925 5.447 4.527 -0.009 0.000 0.340 119 F C 0.625 176.438 175.800 0.022 0.000 1.113 119 F CA 0.446 58.519 58.000 0.122 0.000 1.022 119 F CB 1.768 40.880 39.000 0.187 0.000 1.128 119 F HN 1.040 nan 8.300 nan 0.000 0.466 120 A N 4.441 127.317 122.820 0.093 0.000 2.532 120 A HA 0.956 5.271 4.320 -0.008 0.000 0.290 120 A C -0.990 176.602 177.584 0.014 0.000 1.143 120 A CA -0.857 51.203 52.037 0.038 0.000 0.728 120 A CB 1.727 20.721 19.000 -0.009 0.000 1.317 120 A HN 0.712 nan 8.150 nan 0.000 0.414 121 M N 0.619 120.226 119.600 0.011 0.000 2.716 121 M HA 0.429 4.905 4.480 -0.008 0.000 0.307 121 M C -1.112 175.185 176.300 -0.005 0.000 1.223 121 M CA -0.831 54.473 55.300 0.007 0.000 0.871 121 M CB 1.927 34.537 32.600 0.017 0.000 1.739 121 M HN 0.589 nan 8.290 nan 0.000 0.475 122 N N 1.791 120.489 118.700 -0.003 0.000 2.706 122 N HA 0.225 4.960 4.740 -0.008 0.000 0.240 122 N C -1.577 173.933 175.510 0.001 0.000 1.039 122 N CA -0.267 52.780 53.050 -0.005 0.000 0.888 122 N CB 0.856 39.340 38.487 -0.006 0.000 1.128 122 N HN 0.533 nan 8.380 nan 0.000 0.512 123 D N 1.971 122.372 120.400 0.001 0.000 2.551 123 D HA 0.272 4.907 4.640 -0.008 0.000 0.223 123 D C 1.455 177.757 176.300 0.002 0.000 1.144 123 D CA 0.384 54.385 54.000 0.002 0.000 1.025 123 D CB -0.006 40.795 40.800 0.002 0.000 1.085 123 D HN 0.748 nan 8.370 nan 0.000 0.506 124 G N 2.424 111.226 108.800 0.003 0.000 2.552 124 G HA2 -0.340 3.616 3.960 -0.008 0.000 0.267 124 G HA3 -0.340 3.616 3.960 -0.008 0.000 0.267 124 G C 0.868 175.769 174.900 0.001 0.000 1.174 124 G CA -0.153 44.948 45.100 0.003 0.000 0.955 124 G HN 0.420 nan 8.290 nan 0.000 0.546 125 E N 1.342 121.542 120.200 -0.000 0.000 2.371 125 E HA 0.046 4.391 4.350 -0.008 0.000 0.194 125 E C 1.026 177.623 176.600 -0.005 0.000 1.012 125 E CA 0.518 56.917 56.400 -0.002 0.000 0.860 125 E CB 0.052 29.751 29.700 -0.002 0.000 0.811 125 E HN 0.523 nan 8.360 nan 0.000 0.502 126 R N 1.317 121.814 120.500 -0.005 0.000 2.221 126 R HA 0.351 4.687 4.340 -0.008 0.000 0.327 126 R C -0.526 175.769 176.300 -0.008 0.000 1.033 126 R CA -0.553 55.543 56.100 -0.007 0.000 0.887 126 R CB 1.015 31.312 30.300 -0.005 0.000 1.057 126 R HN -0.074 nan 8.270 nan 0.000 0.455 127 L N 3.350 124.565 121.223 -0.013 0.000 2.367 127 L HA 0.288 4.624 4.340 -0.008 0.000 0.275 127 L C -0.238 176.624 176.870 -0.013 0.000 1.129 127 L CA 0.146 54.976 54.840 -0.017 0.000 0.839 127 L CB 0.366 42.409 42.059 -0.027 0.000 1.133 127 L HN 0.729 nan 8.230 nan 0.000 0.453 128 R N 4.876 125.371 120.500 -0.008 0.000 2.564 128 R HA 0.808 5.144 4.340 -0.008 0.000 0.284 128 R C -1.386 174.921 176.300 0.012 0.000 1.031 128 R CA -0.204 55.896 56.100 0.001 0.000 0.904 128 R CB 1.415 31.717 30.300 0.004 0.000 1.199 128 R HN 0.744 nan 8.270 nan 0.000 0.443 129 A N 5.052 127.881 122.820 0.016 0.000 2.351 129 A HA 0.581 4.897 4.320 -0.008 0.000 0.257 129 A C 0.189 177.808 177.584 0.059 0.000 1.087 129 A CA -0.589 51.472 52.037 0.040 0.000 0.798 129 A CB 0.110 19.129 19.000 0.032 0.000 1.033 129 A HN 0.822 nan 8.150 nan 0.000 0.488 130 I N -1.830 118.801 120.570 0.101 0.000 2.892 130 I HA 0.576 4.742 4.170 -0.008 0.000 0.306 130 I C -0.062 176.132 176.117 0.129 0.000 1.078 130 I CA -0.878 60.477 61.300 0.092 0.000 1.032 130 I CB 1.862 39.904 38.000 0.069 0.000 1.229 130 I HN 0.752 nan 8.210 nan 0.000 0.435 131 E N 3.182 123.428 120.200 0.077 0.000 2.493 131 E HA 0.129 4.474 4.350 -0.008 0.000 0.255 131 E C -0.539 176.115 176.600 0.090 0.000 0.999 131 E CA -0.410 56.038 56.400 0.080 0.000 0.934 131 E CB 0.716 30.429 29.700 0.021 0.000 0.940 131 E HN 0.505 nan 8.360 nan 0.000 0.473 132 V N 7.249 127.284 119.914 0.202 0.000 2.678 132 V HA -0.067 4.049 4.120 -0.008 0.000 0.304 132 V C -1.890 174.144 176.094 -0.100 0.000 1.086 132 V CA -0.669 61.752 62.300 0.202 0.000 1.246 132 V CB -0.282 31.776 31.823 0.392 0.000 0.861 132 V HN 0.765 nan 8.190 nan 0.000 0.491 133 P HA 0.187 nan 4.420 nan 0.000 0.271 133 P C 0.664 177.708 177.300 -0.427 0.000 1.226 133 P CA 0.236 63.031 63.100 -0.508 0.000 0.765 133 P CB 1.066 32.161 31.700 -1.008 0.000 0.835 134 A N 5.211 127.840 122.820 -0.319 0.000 1.869 134 A HA -0.281 4.034 4.320 -0.008 0.000 0.218 134 A C 1.763 179.210 177.584 -0.230 0.000 1.203 134 A CA 2.461 54.345 52.037 -0.254 0.000 0.638 134 A CB -1.460 17.430 19.000 -0.184 0.000 0.831 134 A HN 0.595 nan 8.150 nan 0.000 0.450 135 D N -1.155 119.111 120.400 -0.223 0.000 2.133 135 D HA -0.245 4.390 4.640 -0.008 0.000 0.195 135 D C 1.638 177.953 176.300 0.025 0.000 0.997 135 D CA 1.783 55.717 54.000 -0.109 0.000 0.840 135 D CB -0.841 39.898 40.800 -0.102 0.000 0.947 135 D HN 0.525 nan 8.370 nan 0.000 0.452 136 Y N 1.268 121.438 120.300 -0.217 0.000 2.070 136 Y HA -0.143 4.404 4.550 -0.005 0.000 0.280 136 Y C 2.730 178.538 175.900 -0.154 0.000 1.148 136 Y CA -0.181 57.805 58.100 -0.190 0.000 1.125 136 Y CB -1.048 37.195 38.460 -0.360 0.000 0.975 136 Y HN -0.026 nan 8.280 nan 0.000 0.492 137 I N 0.057 120.495 120.570 -0.220 0.000 2.093 137 I HA -0.409 3.757 4.170 -0.008 0.000 0.239 137 I C 2.427 178.467 176.117 -0.127 0.000 1.026 137 I CA 2.461 63.450 61.300 -0.518 0.000 1.295 137 I CB -1.123 36.380 38.000 -0.829 0.000 1.007 137 I HN 0.204 nan 8.210 nan 0.000 0.401 138 E N 1.231 121.373 120.200 -0.097 0.000 2.086 138 E HA -0.224 4.121 4.350 -0.008 0.000 0.200 138 E C 2.258 178.880 176.600 0.038 0.000 1.012 138 E CA 1.546 57.932 56.400 -0.023 0.000 0.812 138 E CB -0.346 29.333 29.700 -0.035 0.000 0.743 138 E HN 0.462 nan 8.360 nan 0.000 0.453 139 L N -0.559 120.703 121.223 0.064 0.000 2.046 139 L HA -0.212 4.123 4.340 -0.008 0.000 0.208 139 L C 2.488 179.409 176.870 0.086 0.000 1.077 139 L CA 1.153 56.032 54.840 0.065 0.000 0.747 139 L CB -0.334 41.766 42.059 0.069 0.000 0.896 139 L HN 0.358 nan 8.230 nan 0.000 0.432 140 C N -0.796 118.619 119.300 0.190 0.000 2.437 140 C HA -0.033 4.423 4.460 -0.008 0.000 0.283 140 C C 1.951 177.094 174.990 0.254 0.000 1.424 140 C CA -0.175 59.010 59.018 0.279 0.000 1.782 140 C CB -0.813 27.336 27.740 0.681 0.000 1.833 140 C HN 0.375 nan 8.230 nan 0.000 0.532 141 S N 0.000 115.822 115.700 0.204 0.000 2.498 141 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 141 S CA 0.000 58.299 58.200 0.165 0.000 1.107 141 S CB 0.000 63.272 63.200 0.120 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517