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 1c9b_1_F DATA FIRST_RESID 158 DATA SEQUENCE GSGIVPQLQN IVSTVNLGCK LDLKTIALRA RNAEYNPKRF AAVIMRIREP DATA SEQUENCE RTTALIFSSG KMVCTGAKSE EQSRLAARKY ARVVQKLGFP AKFLDFKIQN DATA SEQUENCE MVGSCDVKFP IRLEGLVLTH QQFSSYEPEL FPGLIYRMIK PRIVLLIFVS DATA SEQUENCE GKVVLTGAKV RAEIYEAFEN IYPILKGFRK 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 158 G HA2 0.000 nan 3.960 nan 0.000 0.244 158 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 158 G C 0.000 174.795 174.900 -0.176 0.000 0.946 158 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 159 S N 0.521 116.038 115.700 -0.305 0.000 2.414 159 S HA 0.321 4.791 4.470 -0.001 0.000 0.227 159 S C 2.063 176.409 174.600 -0.422 0.000 1.022 159 S CA 1.414 59.185 58.200 -0.714 0.000 0.958 159 S CB -0.099 62.529 63.200 -0.955 0.000 0.797 159 S HN 2.754 nan 8.310 nan 0.000 0.493 160 G N 0.897 109.568 108.800 -0.215 0.000 2.136 160 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.242 160 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.242 160 G C -0.058 174.789 174.900 -0.088 0.000 0.989 160 G CA 0.390 45.416 45.100 -0.123 0.000 0.682 160 G HN 0.637 nan 8.290 nan 0.000 0.522 161 I N 0.348 120.875 120.570 -0.072 0.000 2.498 161 I HA 0.493 4.663 4.170 -0.001 0.000 0.290 161 I C -0.050 176.043 176.117 -0.039 0.000 1.032 161 I CA -1.312 59.985 61.300 -0.004 0.000 1.073 161 I CB 2.282 40.366 38.000 0.141 0.000 1.251 161 I HN -0.129 nan 8.210 nan 0.000 0.426 162 V N 6.778 126.625 119.914 -0.111 0.000 2.347 162 V HA 0.341 4.461 4.120 -0.001 0.000 0.280 162 V C -2.013 173.991 176.094 -0.150 0.000 1.021 162 V CA -1.632 60.561 62.300 -0.178 0.000 0.847 162 V CB 1.162 32.863 31.823 -0.204 0.000 0.990 162 V HN 0.604 nan 8.190 nan 0.000 0.444 163 P HA 0.134 nan 4.420 nan 0.000 0.271 163 P C -0.733 176.584 177.300 0.029 0.000 1.220 163 P CA -0.217 62.795 63.100 -0.146 0.000 0.768 163 P CB 0.891 32.483 31.700 -0.180 0.000 0.848 164 Q N 2.896 122.682 119.800 -0.023 0.000 2.279 164 Q HA 0.278 4.617 4.340 -0.001 0.000 0.256 164 Q C -0.768 175.240 176.000 0.014 0.000 0.937 164 Q CA -0.708 55.103 55.803 0.013 0.000 0.933 164 Q CB 0.375 29.108 28.738 -0.008 0.000 1.189 164 Q HN 0.267 nan 8.270 nan 0.000 0.417 165 L N 3.972 125.213 121.223 0.030 0.000 2.490 165 L HA -0.033 4.307 4.340 -0.001 0.000 0.274 165 L C 0.915 177.792 176.870 0.011 0.000 1.201 165 L CA 0.825 55.672 54.840 0.011 0.000 0.869 165 L CB 0.789 42.856 42.059 0.012 0.000 1.123 165 L HN 0.811 nan 8.230 nan 0.000 0.484 166 Q N 1.713 121.518 119.800 0.009 0.000 2.288 166 Q HA 0.267 4.607 4.340 -0.001 0.000 0.256 166 Q C -0.099 175.912 176.000 0.018 0.000 0.835 166 Q CA 0.222 56.033 55.803 0.012 0.000 0.958 166 Q CB 0.947 29.691 28.738 0.009 0.000 1.125 166 Q HN 0.765 nan 8.270 nan 0.000 0.513 167 N N 0.137 118.848 118.700 0.018 0.000 2.446 167 N HA 0.268 5.007 4.740 -0.001 0.000 0.272 167 N C -1.678 173.846 175.510 0.022 0.000 1.127 167 N CA -0.187 52.877 53.050 0.024 0.000 0.896 167 N CB 1.852 40.352 38.487 0.021 0.000 1.658 167 N HN -0.155 nan 8.380 nan 0.000 0.483 168 I N 2.513 123.104 120.570 0.035 0.000 2.582 168 I HA 0.427 4.596 4.170 -0.001 0.000 0.292 168 I C -0.506 175.633 176.117 0.036 0.000 1.066 168 I CA -0.735 60.586 61.300 0.036 0.000 1.053 168 I CB 1.855 39.893 38.000 0.062 0.000 1.241 168 I HN 0.213 nan 8.210 nan 0.000 0.421 169 V N 4.851 124.772 119.914 0.010 0.000 2.487 169 V HA 0.601 4.721 4.120 -0.001 0.000 0.298 169 V C -0.044 176.019 176.094 -0.052 0.000 1.028 169 V CA -0.361 61.935 62.300 -0.006 0.000 0.860 169 V CB 1.965 33.777 31.823 -0.017 0.000 0.991 169 V HN 0.945 nan 8.190 nan 0.000 0.427 170 S N 2.626 118.282 115.700 -0.074 0.000 2.595 170 S HA 0.907 5.377 4.470 -0.001 0.000 0.281 170 S C -0.464 173.987 174.600 -0.249 0.000 1.117 170 S CA -0.684 57.373 58.200 -0.238 0.000 0.873 170 S CB 2.353 65.364 63.200 -0.315 0.000 1.108 170 S HN 0.809 nan 8.310 nan 0.000 0.477 171 T N -1.504 112.812 114.554 -0.397 0.000 2.924 171 T HA 0.852 5.202 4.350 -0.001 0.000 0.291 171 T C -0.782 173.685 174.700 -0.387 0.000 1.045 171 T CA -0.887 61.035 62.100 -0.297 0.000 1.015 171 T CB 1.506 70.228 68.868 -0.243 0.000 1.103 171 T HN 1.324 nan 8.240 nan 0.000 0.496 172 V N 1.051 120.810 119.914 -0.258 0.000 3.077 172 V HA 0.633 4.752 4.120 -0.001 0.000 0.299 172 V C -1.891 174.069 176.094 -0.224 0.000 1.276 172 V CA -0.889 61.231 62.300 -0.300 0.000 0.993 172 V CB 2.427 33.976 31.823 -0.457 0.000 1.076 172 V HN 1.104 nan 8.190 nan 0.000 0.434 173 N N 4.992 123.568 118.700 -0.207 0.000 2.444 173 N HA 0.425 5.164 4.740 -0.001 0.000 0.262 173 N C 0.573 176.032 175.510 -0.084 0.000 0.974 173 N CA -0.483 52.492 53.050 -0.124 0.000 0.933 173 N CB 1.308 39.736 38.487 -0.098 0.000 1.137 173 N HN 0.698 nan 8.380 nan 0.000 0.498 174 L N 2.628 123.825 121.223 -0.044 0.000 2.551 174 L HA 0.098 4.438 4.340 -0.001 0.000 0.228 174 L C 1.707 178.593 176.870 0.026 0.000 1.153 174 L CA 0.796 55.644 54.840 0.013 0.000 0.851 174 L CB -0.670 41.397 42.059 0.013 0.000 0.959 174 L HN 0.867 nan 8.230 nan 0.000 0.451 175 G N -0.130 108.672 108.800 0.004 0.000 2.435 175 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.245 175 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.245 175 G C 0.506 175.419 174.900 0.022 0.000 1.073 175 G CA 0.334 45.443 45.100 0.016 0.000 0.638 175 G HN 0.520 nan 8.290 nan 0.000 0.521 176 C N 0.639 119.957 119.300 0.031 0.000 2.391 176 C HA 0.864 5.323 4.460 -0.001 0.000 0.339 176 C C 0.694 175.690 174.990 0.011 0.000 1.205 176 C CA -1.663 57.383 59.018 0.047 0.000 1.937 176 C CB 1.510 29.315 27.740 0.108 0.000 2.341 176 C HN 0.515 nan 8.230 nan 0.000 0.516 177 K N 1.504 121.919 120.400 0.026 0.000 2.276 177 K HA 0.522 4.841 4.320 -0.001 0.000 0.259 177 K C -0.498 176.074 176.600 -0.046 0.000 1.001 177 K CA 0.111 56.395 56.287 -0.005 0.000 0.927 177 K CB 0.433 32.946 32.500 0.022 0.000 0.969 177 K HN 0.649 nan 8.250 nan 0.000 0.490 178 L N 0.107 121.246 121.223 -0.140 0.000 2.283 178 L HA 0.331 4.671 4.340 -0.001 0.000 0.259 178 L C -0.292 176.484 176.870 -0.156 0.000 1.027 178 L CA -0.764 53.866 54.840 -0.350 0.000 0.828 178 L CB 1.721 43.457 42.059 -0.539 0.000 1.380 178 L HN 0.605 nan 8.230 nan 0.000 0.425 179 D N 1.213 121.533 120.400 -0.134 0.000 2.438 179 D HA 0.182 4.821 4.640 -0.001 0.000 0.257 179 D C 0.805 177.012 176.300 -0.155 0.000 1.148 179 D CA -0.392 53.597 54.000 -0.018 0.000 0.902 179 D CB 1.154 42.062 40.800 0.180 0.000 1.062 179 D HN 0.351 nan 8.370 nan 0.000 0.518 180 L N 2.941 123.964 121.223 -0.335 0.000 2.051 180 L HA -0.241 4.099 4.340 -0.001 0.000 0.214 180 L C 2.034 178.518 176.870 -0.643 0.000 1.076 180 L CA 1.559 56.020 54.840 -0.632 0.000 0.758 180 L CB -1.253 40.127 42.059 -1.132 0.000 0.890 180 L HN 0.282 nan 8.230 nan 0.000 0.433 181 K N 0.004 120.129 120.400 -0.459 0.000 2.020 181 K HA -0.167 4.153 4.320 -0.001 0.000 0.212 181 K C 2.227 178.783 176.600 -0.073 0.000 1.050 181 K CA 1.926 58.109 56.287 -0.173 0.000 0.929 181 K CB -1.333 31.162 32.500 -0.008 0.000 0.714 181 K HN 0.273 nan 8.250 nan 0.000 0.443 182 T N 0.460 114.999 114.554 -0.026 0.000 2.652 182 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 182 T C 1.796 176.518 174.700 0.038 0.000 1.039 182 T CA 1.437 63.558 62.100 0.035 0.000 1.153 182 T CB -0.325 68.602 68.868 0.098 0.000 0.863 182 T HN 0.180 nan 8.240 nan 0.000 0.428 183 I N 1.346 121.932 120.570 0.028 0.000 2.151 183 I HA -0.240 3.930 4.170 -0.001 0.000 0.243 183 I C 2.990 179.102 176.117 -0.009 0.000 1.080 183 I CA 1.500 62.811 61.300 0.018 0.000 1.339 183 I CB -0.692 37.263 38.000 -0.075 0.000 1.039 183 I HN 0.359 nan 8.210 nan 0.000 0.409 184 A N 0.818 123.599 122.820 -0.064 0.000 1.883 184 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 184 A C 2.381 179.985 177.584 0.034 0.000 1.186 184 A CA 1.882 53.917 52.037 -0.004 0.000 0.624 184 A CB -0.955 18.059 19.000 0.024 0.000 0.822 184 A HN 0.505 nan 8.150 nan 0.000 0.444 185 L N -1.135 120.106 121.223 0.030 0.000 1.943 185 L HA -0.213 4.126 4.340 -0.001 0.000 0.215 185 L C 2.745 179.637 176.870 0.037 0.000 1.074 185 L CA 2.072 56.934 54.840 0.038 0.000 0.759 185 L CB -0.369 41.711 42.059 0.034 0.000 0.888 185 L HN 0.355 nan 8.230 nan 0.000 0.433 186 R N 0.027 120.550 120.500 0.038 0.000 2.090 186 R HA 0.065 4.404 4.340 -0.001 0.000 0.228 186 R C 0.890 177.216 176.300 0.044 0.000 1.110 186 R CA 0.526 56.650 56.100 0.039 0.000 0.973 186 R CB -0.261 30.063 30.300 0.040 0.000 0.869 186 R HN 0.505 nan 8.270 nan 0.000 0.440 187 A N 1.678 124.528 122.820 0.050 0.000 2.511 187 A HA 0.006 4.326 4.320 -0.001 0.000 0.242 187 A C 1.105 178.720 177.584 0.051 0.000 1.069 187 A CA -0.131 51.939 52.037 0.055 0.000 0.763 187 A CB 0.306 19.344 19.000 0.062 0.000 1.001 187 A HN 0.466 nan 8.150 nan 0.000 0.498 188 R N 2.580 123.109 120.500 0.049 0.000 2.092 188 R HA -0.142 4.198 4.340 -0.001 0.000 0.226 188 R C 0.572 176.903 176.300 0.051 0.000 1.140 188 R CA 1.555 57.682 56.100 0.044 0.000 0.910 188 R CB -0.675 29.648 30.300 0.038 0.000 0.822 188 R HN 0.717 nan 8.270 nan 0.000 0.433 189 N N 1.637 120.373 118.700 0.061 0.000 2.482 189 N HA 0.142 4.881 4.740 -0.001 0.000 0.220 189 N C -0.410 175.149 175.510 0.082 0.000 1.255 189 N CA 0.370 53.463 53.050 0.071 0.000 0.850 189 N CB 0.245 38.780 38.487 0.082 0.000 1.127 189 N HN 0.495 nan 8.380 nan 0.000 0.475 190 A N -0.070 122.793 122.820 0.071 0.000 2.247 190 A HA 0.716 5.036 4.320 -0.001 0.000 0.313 190 A C -0.201 177.425 177.584 0.069 0.000 1.109 190 A CA -0.561 51.516 52.037 0.067 0.000 0.890 190 A CB 0.936 19.968 19.000 0.054 0.000 1.239 190 A HN 0.379 nan 8.150 nan 0.000 0.506 191 E N -1.547 118.703 120.200 0.084 0.000 2.478 191 E HA 0.399 4.749 4.350 -0.001 0.000 0.293 191 E C -2.486 174.216 176.600 0.171 0.000 1.011 191 E CA -0.351 56.109 56.400 0.099 0.000 0.834 191 E CB 1.482 31.224 29.700 0.070 0.000 1.226 191 E HN 0.721 nan 8.360 nan 0.000 0.419 192 Y N 4.213 124.510 120.300 -0.006 0.000 2.287 192 Y HA 0.357 4.907 4.550 -0.001 0.000 0.325 192 Y C -1.906 173.986 175.900 -0.014 0.000 1.139 192 Y CA -0.474 57.613 58.100 -0.022 0.000 1.167 192 Y CB 1.156 39.592 38.460 -0.039 0.000 1.158 192 Y HN 0.569 nan 8.280 nan 0.000 0.434 193 N N 8.754 127.221 118.700 -0.387 0.000 2.762 193 N HA 0.257 4.996 4.740 -0.001 0.000 0.252 193 N C -2.167 173.065 175.510 -0.464 0.000 1.269 193 N CA -2.228 50.588 53.050 -0.389 0.000 0.799 193 N CB 1.337 39.733 38.487 -0.151 0.000 1.173 193 N HN 0.367 nan 8.380 nan 0.000 0.516 194 P HA -0.198 nan 4.420 nan 0.000 0.218 194 P C 0.521 177.693 177.300 -0.213 0.000 1.146 194 P CA 1.274 64.085 63.100 -0.482 0.000 0.820 194 P CB 0.427 31.858 31.700 -0.448 0.000 0.778 195 K N -0.105 120.189 120.400 -0.175 0.000 2.097 195 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 195 K C 2.560 179.131 176.600 -0.048 0.000 1.050 195 K CA 1.157 57.392 56.287 -0.087 0.000 0.938 195 K CB -0.473 31.984 32.500 -0.072 0.000 0.718 195 K HN 0.070 nan 8.250 nan 0.000 0.442 196 R N -1.009 119.461 120.500 -0.050 0.000 2.066 196 R HA 0.139 4.479 4.340 -0.001 0.000 0.224 196 R C -0.327 176.045 176.300 0.119 0.000 1.122 196 R CA 0.766 56.872 56.100 0.009 0.000 0.974 196 R CB 0.299 30.595 30.300 -0.007 0.000 0.871 196 R HN 0.180 nan 8.270 nan 0.000 0.435 197 F N -1.609 118.264 119.950 -0.128 0.000 2.615 197 F HA 0.365 4.891 4.527 -0.001 0.000 0.312 197 F C -0.045 175.670 175.800 -0.142 0.000 1.119 197 F CA -0.790 57.145 58.000 -0.108 0.000 0.979 197 F CB 1.867 40.810 39.000 -0.095 0.000 1.266 197 F HN -0.000 nan 8.300 nan 0.000 0.444 198 A N 3.777 126.227 122.820 -0.617 0.000 2.264 198 A HA 0.501 4.821 4.320 -0.001 0.000 0.207 198 A C 0.463 177.651 177.584 -0.660 0.000 1.196 198 A CA 1.144 52.863 52.037 -0.530 0.000 0.778 198 A CB -0.821 17.958 19.000 -0.368 0.000 0.779 198 A HN 0.862 nan 8.150 nan 0.000 0.483 199 A N -1.530 120.749 122.820 -0.901 0.000 2.532 199 A HA 0.640 4.960 4.320 -0.001 0.000 0.290 199 A C -0.596 176.871 177.584 -0.196 0.000 1.143 199 A CA -0.469 51.106 52.037 -0.771 0.000 0.728 199 A CB 0.929 18.915 19.000 -1.690 0.000 1.317 199 A HN 0.308 nan 8.150 nan 0.000 0.414 200 V N 1.188 121.001 119.914 -0.168 0.000 2.546 200 V HA 0.292 4.412 4.120 -0.001 0.000 0.284 200 V C -0.217 175.861 176.094 -0.026 0.000 1.050 200 V CA 0.131 62.419 62.300 -0.019 0.000 0.981 200 V CB 0.972 32.721 31.823 -0.123 0.000 0.990 200 V HN 0.588 nan 8.190 nan 0.000 0.474 201 I N 5.802 126.397 120.570 0.042 0.000 2.330 201 I HA 0.459 4.629 4.170 -0.001 0.000 0.289 201 I C -0.046 176.084 176.117 0.022 0.000 1.001 201 I CA 0.175 61.493 61.300 0.029 0.000 1.193 201 I CB 1.141 39.178 38.000 0.062 0.000 1.345 201 I HN 0.563 nan 8.210 nan 0.000 0.461 202 M N 6.552 126.142 119.600 -0.016 0.000 2.602 202 M HA 0.603 5.083 4.480 -0.001 0.000 0.312 202 M C -1.319 175.074 176.300 0.155 0.000 1.181 202 M CA -0.570 54.771 55.300 0.068 0.000 0.910 202 M CB 2.127 34.782 32.600 0.092 0.000 1.723 202 M HN 0.470 nan 8.290 nan 0.000 0.459 203 R N 4.511 125.166 120.500 0.258 0.000 2.515 203 R HA 0.547 4.887 4.340 -0.001 0.000 0.291 203 R C -1.121 175.312 176.300 0.221 0.000 1.046 203 R CA -0.642 55.625 56.100 0.277 0.000 0.914 203 R CB 1.799 32.186 30.300 0.145 0.000 1.191 203 R HN 0.766 nan 8.270 nan 0.000 0.435 204 I N -0.346 120.337 120.570 0.188 0.000 2.577 204 I HA 0.478 4.648 4.170 -0.001 0.000 0.305 204 I C 0.532 176.664 176.117 0.025 0.000 0.986 204 I CA -1.078 60.221 61.300 -0.002 0.000 1.189 204 I CB 1.657 39.518 38.000 -0.233 0.000 1.355 204 I HN 0.442 nan 8.210 nan 0.000 0.476 205 R N 1.809 122.312 120.500 0.004 0.000 2.200 205 R HA 0.266 4.606 4.340 -0.001 0.000 0.208 205 R C -0.170 176.131 176.300 0.002 0.000 1.033 205 R CA 0.344 56.451 56.100 0.012 0.000 1.000 205 R CB -0.545 29.760 30.300 0.008 0.000 0.906 205 R HN 0.834 nan 8.270 nan 0.000 0.462 206 E N 0.471 120.659 120.200 -0.021 0.000 2.334 206 E HA 0.325 4.675 4.350 -0.001 0.000 0.280 206 E C -2.774 173.798 176.600 -0.046 0.000 0.899 206 E CA -2.289 54.098 56.400 -0.022 0.000 0.813 206 E CB 1.660 31.348 29.700 -0.019 0.000 1.318 206 E HN -0.105 nan 8.360 nan 0.000 0.399 207 P HA 0.048 nan 4.420 nan 0.000 0.267 207 P C -0.910 176.405 177.300 0.026 0.000 1.209 207 P CA -0.207 62.895 63.100 0.004 0.000 0.763 207 P CB 0.410 32.123 31.700 0.022 0.000 0.816 208 R N 3.108 123.629 120.500 0.034 0.000 2.633 208 R HA 0.141 4.480 4.340 -0.001 0.000 0.357 208 R C 0.072 176.423 176.300 0.085 0.000 0.923 208 R CA 0.838 56.969 56.100 0.051 0.000 1.046 208 R CB -0.720 29.603 30.300 0.040 0.000 0.924 208 R HN 0.659 nan 8.270 nan 0.000 0.413 209 T N -0.307 114.325 114.554 0.130 0.000 2.671 209 T HA 0.511 4.860 4.350 -0.001 0.000 0.300 209 T C -0.813 174.027 174.700 0.232 0.000 1.238 209 T CA -0.850 61.361 62.100 0.184 0.000 1.020 209 T CB 2.138 71.161 68.868 0.258 0.000 1.503 209 T HN 0.291 nan 8.240 nan 0.000 0.497 210 T N 0.326 114.992 114.554 0.188 0.000 2.956 210 T HA 0.804 5.153 4.350 -0.001 0.000 0.312 210 T C -0.898 173.747 174.700 -0.091 0.000 1.151 210 T CA -0.614 61.539 62.100 0.088 0.000 1.024 210 T CB 1.548 70.444 68.868 0.047 0.000 1.140 210 T HN 1.167 nan 8.240 nan 0.000 0.473 211 A N 2.372 124.979 122.820 -0.355 0.000 2.380 211 A HA 0.918 5.237 4.320 -0.001 0.000 0.315 211 A C -1.263 176.187 177.584 -0.222 0.000 1.101 211 A CA -0.811 50.926 52.037 -0.499 0.000 0.771 211 A CB 1.061 19.269 19.000 -1.320 0.000 1.287 211 A HN 0.802 nan 8.150 nan 0.000 0.436 212 L N 2.295 123.469 121.223 -0.082 0.000 2.318 212 L HA 0.471 4.811 4.340 -0.001 0.000 0.277 212 L C -1.062 175.846 176.870 0.063 0.000 1.008 212 L CA -0.046 54.821 54.840 0.044 0.000 0.846 212 L CB 1.080 43.307 42.059 0.280 0.000 1.220 212 L HN 0.559 nan 8.230 nan 0.000 0.423 213 I N 3.096 123.612 120.570 -0.091 0.000 2.339 213 I HA 0.364 4.533 4.170 -0.001 0.000 0.290 213 I C -0.567 175.433 176.117 -0.195 0.000 0.994 213 I CA -0.318 60.952 61.300 -0.050 0.000 1.191 213 I CB 1.121 39.060 38.000 -0.102 0.000 1.343 213 I HN 0.286 nan 8.210 nan 0.000 0.458 214 F N 3.107 122.977 119.950 -0.134 0.000 2.425 214 F HA 0.192 4.719 4.527 -0.001 0.000 0.331 214 F C 1.694 177.403 175.800 -0.150 0.000 1.085 214 F CA -0.643 57.270 58.000 -0.144 0.000 1.028 214 F CB 1.698 40.620 39.000 -0.130 0.000 1.177 214 F HN 0.541 nan 8.300 nan 0.000 0.487 215 S N -0.627 115.068 115.700 -0.009 0.000 2.493 215 S HA -0.184 4.286 4.470 -0.001 0.000 0.243 215 S C 1.831 176.419 174.600 -0.022 0.000 0.991 215 S CA 1.117 59.281 58.200 -0.059 0.000 0.957 215 S CB -0.856 62.312 63.200 -0.052 0.000 0.756 215 S HN 0.691 nan 8.310 nan 0.000 0.521 216 S N 0.486 116.207 115.700 0.035 0.000 2.481 216 S HA 0.357 4.827 4.470 -0.001 0.000 0.231 216 S C 1.764 176.353 174.600 -0.019 0.000 0.996 216 S CA 0.818 59.021 58.200 0.005 0.000 0.942 216 S CB -0.719 62.478 63.200 -0.004 0.000 0.768 216 S HN 1.464 nan 8.310 nan 0.000 0.520 217 G N 0.764 109.550 108.800 -0.022 0.000 2.238 217 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 217 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 217 G C -0.022 174.857 174.900 -0.034 0.000 0.996 217 G CA -0.113 44.959 45.100 -0.047 0.000 0.632 217 G HN 0.558 nan 8.290 nan 0.000 0.503 218 K N 0.881 121.261 120.400 -0.032 0.000 2.154 218 K HA 0.666 4.986 4.320 -0.001 0.000 0.264 218 K C 0.482 177.087 176.600 0.009 0.000 1.008 218 K CA 0.255 56.501 56.287 -0.067 0.000 0.937 218 K CB 1.191 33.599 32.500 -0.154 0.000 1.002 218 K HN 0.603 nan 8.250 nan 0.000 0.469 219 M N -1.251 118.340 119.600 -0.015 0.000 2.593 219 M HA 0.502 4.981 4.480 -0.001 0.000 0.290 219 M C -1.420 174.882 176.300 0.004 0.000 1.244 219 M CA -1.090 54.245 55.300 0.059 0.000 0.857 219 M CB 1.965 34.582 32.600 0.029 0.000 1.738 219 M HN 0.149 nan 8.290 nan 0.000 0.461 220 V N 1.432 121.377 119.914 0.051 0.000 2.495 220 V HA 0.546 4.666 4.120 -0.001 0.000 0.298 220 V C -0.906 175.186 176.094 -0.003 0.000 1.031 220 V CA -0.634 61.675 62.300 0.015 0.000 0.871 220 V CB 1.534 33.401 31.823 0.073 0.000 0.988 220 V HN 1.033 nan 8.190 nan 0.000 0.432 221 C N 5.264 124.574 119.300 0.015 0.000 2.351 221 C HA 0.924 5.384 4.460 -0.001 0.000 0.326 221 C C 0.386 175.417 174.990 0.068 0.000 1.272 221 C CA 0.153 59.209 59.018 0.063 0.000 1.650 221 C CB 0.437 28.300 27.740 0.204 0.000 2.257 221 C HN 1.106 nan 8.230 nan 0.000 0.505 222 T N 1.644 116.242 114.554 0.073 0.000 2.903 222 T HA 0.740 5.090 4.350 -0.001 0.000 0.299 222 T C 0.574 175.324 174.700 0.084 0.000 1.093 222 T CA 0.324 62.462 62.100 0.064 0.000 1.002 222 T CB 1.329 70.219 68.868 0.037 0.000 1.127 222 T HN 2.213 nan 8.240 nan 0.000 0.488 223 G N 0.752 109.594 108.800 0.069 0.000 2.284 223 G HA2 0.109 4.068 3.960 -0.001 0.000 0.216 223 G HA3 0.109 4.068 3.960 -0.001 0.000 0.216 223 G C 0.550 175.492 174.900 0.070 0.000 1.009 223 G CA -0.040 45.100 45.100 0.068 0.000 0.625 223 G HN 1.697 nan 8.290 nan 0.000 0.501 224 A N 0.543 123.416 122.820 0.088 0.000 2.520 224 A HA 0.529 4.849 4.320 -0.001 0.000 0.235 224 A C 1.202 178.822 177.584 0.060 0.000 1.065 224 A CA 1.127 53.214 52.037 0.083 0.000 0.764 224 A CB 0.249 19.315 19.000 0.109 0.000 1.002 224 A HN 0.303 nan 8.150 nan 0.000 0.502 225 K N 0.570 121.000 120.400 0.050 0.000 2.372 225 K HA 0.137 4.457 4.320 -0.001 0.000 0.200 225 K C 0.067 176.691 176.600 0.040 0.000 1.022 225 K CA 0.809 57.120 56.287 0.038 0.000 1.125 225 K CB -0.086 32.432 32.500 0.030 0.000 0.855 225 K HN 0.840 nan 8.250 nan 0.000 0.524 226 S N -0.689 115.041 115.700 0.050 0.000 2.552 226 S HA 0.145 4.615 4.470 -0.001 0.000 0.272 226 S C 0.772 175.416 174.600 0.073 0.000 1.150 226 S CA -0.834 57.396 58.200 0.051 0.000 0.849 226 S CB 1.568 64.794 63.200 0.043 0.000 1.113 226 S HN 0.142 nan 8.310 nan 0.000 0.458 227 E N 1.620 121.865 120.200 0.076 0.000 2.085 227 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 227 E C 1.444 178.109 176.600 0.108 0.000 0.994 227 E CA 1.462 57.932 56.400 0.117 0.000 0.801 227 E CB -0.336 29.424 29.700 0.099 0.000 0.743 227 E HN 0.858 nan 8.360 nan 0.000 0.453 228 E N 0.786 121.018 120.200 0.054 0.000 2.072 228 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 228 E C 2.239 178.845 176.600 0.011 0.000 0.985 228 E CA 0.891 57.297 56.400 0.011 0.000 0.801 228 E CB 0.108 29.808 29.700 -0.001 0.000 0.750 228 E HN 0.064 nan 8.360 nan 0.000 0.452 229 Q N 0.374 120.196 119.800 0.036 0.000 2.096 229 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 229 Q C 2.128 178.176 176.000 0.080 0.000 0.982 229 Q CA 1.783 57.611 55.803 0.042 0.000 0.850 229 Q CB -0.497 28.269 28.738 0.047 0.000 0.901 229 Q HN 0.131 nan 8.270 nan 0.000 0.422 230 S N -0.630 115.150 115.700 0.133 0.000 2.356 230 S HA -0.163 4.307 4.470 -0.001 0.000 0.223 230 S C 1.920 176.687 174.600 0.279 0.000 1.032 230 S CA 1.449 59.787 58.200 0.230 0.000 1.005 230 S CB -0.211 63.158 63.200 0.283 0.000 0.867 230 S HN 0.432 nan 8.310 nan 0.000 0.449 231 R N 0.376 120.948 120.500 0.119 0.000 2.092 231 R HA 0.047 4.387 4.340 -0.001 0.000 0.231 231 R C 2.450 178.679 176.300 -0.118 0.000 1.119 231 R CA 1.218 57.135 56.100 -0.305 0.000 0.970 231 R CB -0.451 29.450 30.300 -0.666 0.000 0.864 231 R HN 0.468 nan 8.270 nan 0.000 0.440 232 L N 0.427 121.608 121.223 -0.070 0.000 1.970 232 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 232 L C 2.437 179.286 176.870 -0.034 0.000 1.071 232 L CA 1.891 56.686 54.840 -0.075 0.000 0.751 232 L CB -0.618 41.409 42.059 -0.052 0.000 0.889 232 L HN 0.386 nan 8.230 nan 0.000 0.432 233 A N -0.235 122.602 122.820 0.028 0.000 1.883 233 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 233 A C 2.443 180.120 177.584 0.156 0.000 1.186 233 A CA 2.052 54.101 52.037 0.019 0.000 0.624 233 A CB -1.055 18.020 19.000 0.126 0.000 0.822 233 A HN 0.619 nan 8.150 nan 0.000 0.444 234 A N -0.894 122.142 122.820 0.360 0.000 1.917 234 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 234 A C 2.292 180.211 177.584 0.559 0.000 1.182 234 A CA 1.874 54.254 52.037 0.572 0.000 0.633 234 A CB -0.517 18.925 19.000 0.737 0.000 0.819 234 A HN 0.402 nan 8.150 nan 0.000 0.448 235 R N -0.080 120.554 120.500 0.224 0.000 2.075 235 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 235 R C 2.079 178.362 176.300 -0.029 0.000 1.126 235 R CA 1.570 57.590 56.100 -0.134 0.000 0.963 235 R CB -0.443 29.553 30.300 -0.506 0.000 0.858 235 R HN 0.635 nan 8.270 nan 0.000 0.435 236 K N -0.644 119.713 120.400 -0.072 0.000 2.063 236 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 236 K C 2.231 178.785 176.600 -0.076 0.000 1.048 236 K CA 1.719 57.930 56.287 -0.127 0.000 0.928 236 K CB -0.332 32.026 32.500 -0.236 0.000 0.713 236 K HN 0.276 nan 8.250 nan 0.000 0.442 237 Y N 0.874 121.231 120.300 0.096 0.000 2.145 237 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 237 Y C 2.631 178.598 175.900 0.113 0.000 1.145 237 Y CA 1.022 59.183 58.100 0.101 0.000 1.148 237 Y CB -0.344 38.188 38.460 0.119 0.000 0.981 237 Y HN 0.116 nan 8.280 nan 0.000 0.507 238 A N 0.004 123.019 122.820 0.325 0.000 1.978 238 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 238 A C 2.066 179.751 177.584 0.170 0.000 1.170 238 A CA 1.829 54.032 52.037 0.278 0.000 0.636 238 A CB -0.540 18.731 19.000 0.452 0.000 0.810 238 A HN 0.302 nan 8.150 nan 0.000 0.448 239 R N -0.411 120.153 120.500 0.106 0.000 2.075 239 R HA -0.108 4.232 4.340 -0.001 0.000 0.230 239 R C 2.336 178.684 176.300 0.080 0.000 1.140 239 R CA 1.756 57.892 56.100 0.060 0.000 0.928 239 R CB -1.254 29.049 30.300 0.005 0.000 0.834 239 R HN 0.573 nan 8.270 nan 0.000 0.429 240 V N -0.317 119.643 119.914 0.077 0.000 2.370 240 V HA -0.239 3.881 4.120 -0.001 0.000 0.252 240 V C 1.876 178.043 176.094 0.123 0.000 1.068 240 V CA 2.296 64.649 62.300 0.088 0.000 1.061 240 V CB -0.672 31.205 31.823 0.090 0.000 0.656 240 V HN 0.143 nan 8.190 nan 0.000 0.455 241 V N 0.329 120.325 119.914 0.138 0.000 2.295 241 V HA -0.322 3.798 4.120 -0.001 0.000 0.246 241 V C 2.725 178.965 176.094 0.242 0.000 1.049 241 V CA 2.697 65.091 62.300 0.157 0.000 1.024 241 V CB -0.847 31.020 31.823 0.072 0.000 0.648 241 V HN 0.771 nan 8.190 nan 0.000 0.447 242 Q N 0.133 120.041 119.800 0.180 0.000 2.045 242 Q HA -0.290 4.050 4.340 -0.001 0.000 0.206 242 Q C 2.344 178.419 176.000 0.126 0.000 0.991 242 Q CA 2.064 57.963 55.803 0.161 0.000 0.851 242 Q CB -0.196 28.607 28.738 0.109 0.000 0.911 242 Q HN 0.521 nan 8.270 nan 0.000 0.418 243 K N 0.008 120.465 120.400 0.095 0.000 2.360 243 K HA -0.104 4.215 4.320 -0.001 0.000 0.201 243 K C 1.545 178.182 176.600 0.062 0.000 1.046 243 K CA 0.720 57.044 56.287 0.062 0.000 0.940 243 K CB -0.011 32.518 32.500 0.048 0.000 0.748 243 K HN 0.345 nan 8.250 nan 0.000 0.465 244 L N -0.083 121.206 121.223 0.111 0.000 2.629 244 L HA 0.136 4.475 4.340 -0.001 0.000 0.230 244 L C 0.554 177.415 176.870 -0.016 0.000 1.151 244 L CA -0.017 54.879 54.840 0.092 0.000 0.924 244 L CB 0.244 42.421 42.059 0.196 0.000 1.137 244 L HN 0.260 nan 8.230 nan 0.000 0.457 245 G N 0.461 109.248 108.800 -0.021 0.000 2.370 245 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.268 245 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.268 245 G C -0.487 174.216 174.900 -0.327 0.000 1.122 245 G CA -0.500 44.503 45.100 -0.161 0.000 0.963 245 G HN 0.177 nan 8.290 nan 0.000 0.500 246 F N -0.983 118.977 119.950 0.016 0.000 2.565 246 F HA 0.529 5.055 4.527 -0.001 0.000 0.313 246 F C -1.828 173.987 175.800 0.025 0.000 1.091 246 F CA -2.569 55.442 58.000 0.018 0.000 0.915 246 F CB 2.433 41.445 39.000 0.020 0.000 1.208 246 F HN -0.107 nan 8.300 nan 0.000 0.453 247 P HA -0.001 nan 4.420 nan 0.000 0.301 247 P C -0.463 176.921 177.300 0.140 0.000 1.560 247 P CA 0.191 63.375 63.100 0.140 0.000 0.784 247 P CB -0.502 31.269 31.700 0.118 0.000 1.715 248 A N 0.835 123.754 122.820 0.165 0.000 2.524 248 A HA 0.135 4.454 4.320 -0.001 0.000 0.250 248 A C 0.941 178.606 177.584 0.136 0.000 1.078 248 A CA 0.365 52.487 52.037 0.141 0.000 0.761 248 A CB 0.236 19.328 19.000 0.154 0.000 1.012 248 A HN 0.072 nan 8.150 nan 0.000 0.500 249 K N 0.566 121.048 120.400 0.137 0.000 2.415 249 K HA 0.586 4.906 4.320 -0.001 0.000 0.275 249 K C -1.145 175.621 176.600 0.276 0.000 1.019 249 K CA -0.379 56.005 56.287 0.162 0.000 1.173 249 K CB 0.597 33.166 32.500 0.115 0.000 1.602 249 K HN 0.601 nan 8.250 nan 0.000 0.717 250 F N 1.688 121.670 119.950 0.054 0.000 2.632 250 F HA 0.198 4.725 4.527 -0.000 0.000 0.378 250 F C -1.394 174.455 175.800 0.081 0.000 1.478 250 F CA -0.621 57.423 58.000 0.073 0.000 1.089 250 F CB 0.309 39.345 39.000 0.059 0.000 1.917 250 F HN 0.055 nan 8.300 nan 0.000 0.538 251 L N 2.171 123.396 121.223 0.004 0.000 2.395 251 L HA 0.270 4.610 4.340 -0.001 0.000 0.269 251 L C 0.710 177.547 176.870 -0.055 0.000 1.133 251 L CA -0.042 54.800 54.840 0.002 0.000 0.812 251 L CB 0.290 42.351 42.059 0.004 0.000 1.125 251 L HN 0.364 nan 8.230 nan 0.000 0.452 252 D N 1.082 121.482 120.400 0.000 0.000 2.720 252 D HA -0.319 4.321 4.640 -0.001 0.000 0.229 252 D C 0.015 176.290 176.300 -0.041 0.000 1.198 252 D CA 0.553 54.548 54.000 -0.009 0.000 0.639 252 D CB -1.059 39.717 40.800 -0.041 0.000 1.003 252 D HN 0.398 nan 8.370 nan 0.000 0.411 253 F N 1.270 121.137 119.950 -0.140 0.000 2.572 253 F HA 0.211 4.737 4.527 -0.000 0.000 0.370 253 F C 0.538 176.304 175.800 -0.057 0.000 1.103 253 F CA 0.312 58.217 58.000 -0.159 0.000 1.286 253 F CB 0.622 39.568 39.000 -0.090 0.000 1.105 253 F HN -0.024 nan 8.300 nan 0.000 0.583 254 K N 7.179 127.045 120.400 -0.890 0.000 2.542 254 K HA 0.358 4.678 4.320 -0.001 0.000 0.259 254 K C -1.693 174.550 176.600 -0.595 0.000 0.932 254 K CA -0.855 55.120 56.287 -0.521 0.000 0.820 254 K CB 1.308 33.660 32.500 -0.245 0.000 1.345 254 K HN 0.545 nan 8.250 nan 0.000 0.432 255 I N 4.669 125.063 120.570 -0.294 0.000 2.396 255 I HA 0.042 4.212 4.170 -0.001 0.000 0.289 255 I C 1.053 177.088 176.117 -0.136 0.000 1.056 255 I CA 0.191 61.388 61.300 -0.172 0.000 1.365 255 I CB 1.363 39.350 38.000 -0.022 0.000 1.407 255 I HN 0.721 nan 8.210 nan 0.000 0.509 256 Q N 4.482 124.204 119.800 -0.130 0.000 2.394 256 Q HA 0.194 4.534 4.340 -0.001 0.000 0.218 256 Q C 0.430 176.393 176.000 -0.060 0.000 0.907 256 Q CA 0.490 56.234 55.803 -0.098 0.000 0.919 256 Q CB 0.894 29.568 28.738 -0.108 0.000 1.051 256 Q HN 0.718 nan 8.270 nan 0.000 0.538 257 N N -0.092 118.579 118.700 -0.048 0.000 2.555 257 N HA 0.302 5.042 4.740 -0.001 0.000 0.265 257 N C -1.546 173.951 175.510 -0.021 0.000 1.135 257 N CA -0.038 52.994 53.050 -0.030 0.000 0.925 257 N CB 1.640 40.112 38.487 -0.025 0.000 1.662 257 N HN -0.081 nan 8.380 nan 0.000 0.489 258 M N 0.997 120.584 119.600 -0.020 0.000 2.446 258 M HA 0.529 5.009 4.480 -0.001 0.000 0.294 258 M C -1.526 174.763 176.300 -0.018 0.000 1.158 258 M CA -0.954 54.335 55.300 -0.018 0.000 0.899 258 M CB 2.003 34.586 32.600 -0.028 0.000 1.687 258 M HN -0.012 nan 8.290 nan 0.000 0.455 259 V N 1.512 121.421 119.914 -0.009 0.000 2.459 259 V HA 0.919 5.038 4.120 -0.001 0.000 0.295 259 V C 0.312 176.402 176.094 -0.006 0.000 1.029 259 V CA -0.302 61.997 62.300 -0.001 0.000 0.874 259 V CB 1.608 33.437 31.823 0.011 0.000 0.985 259 V HN 1.065 nan 8.190 nan 0.000 0.438 260 G N 2.339 111.135 108.800 -0.007 0.000 2.569 260 G HA2 0.825 4.785 3.960 -0.001 0.000 0.300 260 G HA3 0.825 4.785 3.960 -0.001 0.000 0.300 260 G C -0.786 174.103 174.900 -0.017 0.000 1.269 260 G CA -0.261 44.830 45.100 -0.016 0.000 0.959 260 G HN 1.039 nan 8.290 nan 0.000 0.478 261 S N -2.114 113.559 115.700 -0.044 0.000 2.570 261 S HA 0.799 5.269 4.470 -0.001 0.000 0.270 261 S C -0.374 174.151 174.600 -0.126 0.000 1.149 261 S CA -0.183 57.984 58.200 -0.055 0.000 0.837 261 S CB 1.164 64.355 63.200 -0.015 0.000 1.124 261 S HN 2.215 nan 8.310 nan 0.000 0.465 262 C N -0.283 118.926 119.300 -0.152 0.000 3.249 262 C HA 0.867 5.327 4.460 -0.001 0.000 0.350 262 C C -2.109 172.818 174.990 -0.106 0.000 1.431 262 C CA -0.664 58.239 59.018 -0.193 0.000 1.209 262 C CB 0.661 28.142 27.740 -0.432 0.000 1.546 262 C HN 1.021 nan 8.230 nan 0.000 0.450 263 D N 0.290 120.649 120.400 -0.067 0.000 2.620 263 D HA 0.427 5.066 4.640 -0.001 0.000 0.252 263 D C 0.822 177.140 176.300 0.030 0.000 1.207 263 D CA -0.162 53.827 54.000 -0.018 0.000 0.884 263 D CB 2.085 42.872 40.800 -0.021 0.000 1.262 263 D HN 1.276 nan 8.370 nan 0.000 0.552 264 V N 1.676 121.590 119.914 0.001 0.000 3.305 264 V HA 0.065 4.185 4.120 -0.001 0.000 0.269 264 V C 0.959 176.981 176.094 -0.121 0.000 1.157 264 V CA 0.519 62.815 62.300 -0.006 0.000 1.157 264 V CB -0.774 30.797 31.823 -0.420 0.000 0.772 264 V HN 0.676 nan 8.190 nan 0.000 0.498 265 K N -0.160 120.176 120.400 -0.107 0.000 3.341 265 K HA -0.203 4.116 4.320 -0.001 0.000 0.305 265 K C -0.236 176.430 176.600 0.110 0.000 1.270 265 K CA 1.475 57.775 56.287 0.021 0.000 0.897 265 K CB -2.420 30.157 32.500 0.130 0.000 1.264 265 K HN 0.925 nan 8.250 nan 0.000 0.468 266 F N -1.475 118.514 119.950 0.064 0.000 2.619 266 F HA 0.654 5.181 4.527 -0.001 0.000 0.308 266 F C -2.821 173.000 175.800 0.035 0.000 1.097 266 F CA -2.828 55.195 58.000 0.039 0.000 0.953 266 F CB 1.263 40.276 39.000 0.022 0.000 1.287 266 F HN -0.290 nan 8.300 nan 0.000 0.446 267 P HA 0.325 nan 4.420 nan 0.000 0.271 267 P C -0.693 176.747 177.300 0.233 0.000 1.218 267 P CA 0.119 63.311 63.100 0.154 0.000 0.780 267 P CB 1.644 33.416 31.700 0.121 0.000 0.901 268 I N 2.514 123.160 120.570 0.125 0.000 2.441 268 I HA 0.371 4.540 4.170 -0.001 0.000 0.295 268 I C 1.087 177.235 176.117 0.052 0.000 0.994 268 I CA -0.939 60.439 61.300 0.130 0.000 1.144 268 I CB 1.992 40.018 38.000 0.043 0.000 1.314 268 I HN 0.157 nan 8.210 nan 0.000 0.445 269 R N 5.277 125.819 120.500 0.070 0.000 2.870 269 R HA 0.308 4.648 4.340 -0.001 0.000 0.254 269 R C 0.950 177.146 176.300 -0.173 0.000 1.392 269 R CA -0.208 55.889 56.100 -0.004 0.000 1.322 269 R CB 0.197 30.545 30.300 0.079 0.000 1.205 269 R HN 0.712 nan 8.270 nan 0.000 0.597 270 L N 1.550 122.613 121.223 -0.266 0.000 2.127 270 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 270 L C 1.511 178.109 176.870 -0.453 0.000 1.089 270 L CA 1.302 55.844 54.840 -0.496 0.000 0.757 270 L CB -0.188 41.344 42.059 -0.877 0.000 0.899 270 L HN 0.467 nan 8.230 nan 0.000 0.434 271 E N 0.539 120.588 120.200 -0.251 0.000 2.085 271 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 271 E C 2.235 178.747 176.600 -0.146 0.000 0.994 271 E CA 1.374 57.725 56.400 -0.083 0.000 0.801 271 E CB -0.671 29.037 29.700 0.013 0.000 0.743 271 E HN 0.480 nan 8.360 nan 0.000 0.453 272 G N 0.622 109.281 108.800 -0.236 0.000 2.394 272 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.214 272 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.214 272 G C 1.467 175.870 174.900 -0.828 0.000 1.176 272 G CA 0.592 45.496 45.100 -0.325 0.000 0.786 272 G HN 0.219 nan 8.290 nan 0.000 0.533 273 L N 0.899 121.377 121.223 -1.241 0.000 2.079 273 L HA 0.031 4.371 4.340 -0.001 0.000 0.210 273 L C 2.712 179.388 176.870 -0.324 0.000 1.081 273 L CA 1.449 55.639 54.840 -1.083 0.000 0.752 273 L CB -0.682 40.951 42.059 -0.710 0.000 0.896 273 L HN 0.088 nan 8.230 nan 0.000 0.433 274 V N -0.971 118.806 119.914 -0.228 0.000 2.626 274 V HA -0.217 3.902 4.120 -0.001 0.000 0.252 274 V C 2.474 178.574 176.094 0.011 0.000 1.067 274 V CA 1.563 63.838 62.300 -0.041 0.000 1.081 274 V CB -0.066 31.771 31.823 0.024 0.000 0.686 274 V HN 0.501 nan 8.190 nan 0.000 0.468 275 L N 0.203 121.412 121.223 -0.023 0.000 1.994 275 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 275 L C 2.654 179.567 176.870 0.072 0.000 1.071 275 L CA 2.435 57.292 54.840 0.028 0.000 0.745 275 L CB -0.403 41.674 42.059 0.029 0.000 0.892 275 L HN 0.615 nan 8.230 nan 0.000 0.431 276 T N -5.415 109.220 114.554 0.134 0.000 3.081 276 T HA -0.083 4.267 4.350 -0.001 0.000 0.255 276 T C 0.896 175.635 174.700 0.065 0.000 1.113 276 T CA 0.498 62.693 62.100 0.158 0.000 1.082 276 T CB -0.243 68.815 68.868 0.316 0.000 0.939 276 T HN 0.366 nan 8.240 nan 0.000 0.506 277 H N 0.762 119.911 119.070 0.132 0.000 2.475 277 H HA 0.389 4.944 4.556 -0.000 0.000 0.276 277 H C 1.716 177.123 175.328 0.132 0.000 1.126 277 H CA -0.531 55.644 56.048 0.212 0.000 1.023 277 H CB 0.147 30.069 29.762 0.268 0.000 1.669 277 H HN 0.409 nan 8.280 nan 0.000 0.573 278 Q N 0.566 120.435 119.800 0.116 0.000 2.224 278 Q HA -0.362 3.978 4.340 -0.001 0.000 0.213 278 Q C 1.347 177.318 176.000 -0.048 0.000 0.998 278 Q CA 2.169 57.989 55.803 0.029 0.000 0.895 278 Q CB -0.234 28.506 28.738 0.003 0.000 0.926 278 Q HN 0.701 nan 8.270 nan 0.000 0.417 279 Q N -0.164 119.571 119.800 -0.107 0.000 2.181 279 Q HA -0.145 4.194 4.340 -0.001 0.000 0.205 279 Q C 1.167 176.792 176.000 -0.626 0.000 0.980 279 Q CA 1.653 57.217 55.803 -0.399 0.000 0.862 279 Q CB -0.175 28.226 28.738 -0.560 0.000 0.905 279 Q HN 0.490 nan 8.270 nan 0.000 0.429 280 F N -0.574 119.261 119.950 -0.191 0.000 2.728 280 F HA 0.309 4.835 4.527 -0.001 0.000 0.314 280 F C 0.523 176.052 175.800 -0.452 0.000 1.094 280 F CA -0.603 57.170 58.000 -0.378 0.000 1.217 280 F CB 0.808 39.369 39.000 -0.733 0.000 1.056 280 F HN -0.216 nan 8.300 nan 0.000 0.577 281 S N -0.257 115.373 115.700 -0.116 0.000 2.690 281 S HA 0.611 5.081 4.470 -0.001 0.000 0.291 281 S C -0.239 174.354 174.600 -0.012 0.000 1.138 281 S CA -0.663 57.495 58.200 -0.070 0.000 1.013 281 S CB 1.793 64.998 63.200 0.007 0.000 1.053 281 S HN 0.029 nan 8.310 nan 0.000 0.539 282 S N 1.306 117.029 115.700 0.037 0.000 2.653 282 S HA 0.455 4.925 4.470 -0.001 0.000 0.268 282 S C -2.135 172.561 174.600 0.160 0.000 1.153 282 S CA -0.526 57.713 58.200 0.065 0.000 1.036 282 S CB 0.562 63.780 63.200 0.029 0.000 1.103 282 S HN 0.674 nan 8.310 nan 0.000 0.466 283 Y N 3.984 124.285 120.300 0.001 0.000 2.535 283 Y HA 0.595 5.145 4.550 -0.001 0.000 0.341 283 Y C -1.027 174.883 175.900 0.017 0.000 1.041 283 Y CA -0.688 57.419 58.100 0.011 0.000 1.307 283 Y CB 0.994 39.447 38.460 -0.011 0.000 1.095 283 Y HN 0.559 nan 8.280 nan 0.000 0.534 284 E N 7.666 127.750 120.200 -0.194 0.000 2.207 284 E HA 0.308 4.657 4.350 -0.001 0.000 0.250 284 E C -2.182 174.251 176.600 -0.279 0.000 0.890 284 E CA -2.490 53.761 56.400 -0.247 0.000 0.749 284 E CB 1.726 31.372 29.700 -0.089 0.000 1.193 284 E HN 0.447 nan 8.360 nan 0.000 0.423 285 P HA -0.166 nan 4.420 nan 0.000 0.218 285 P C 0.645 177.871 177.300 -0.122 0.000 1.146 285 P CA 1.217 64.145 63.100 -0.288 0.000 0.813 285 P CB 0.479 32.008 31.700 -0.286 0.000 0.778 286 E N -1.608 118.535 120.200 -0.095 0.000 2.358 286 E HA -0.049 4.301 4.350 -0.001 0.000 0.195 286 E C 1.314 177.911 176.600 -0.004 0.000 1.010 286 E CA 0.414 56.788 56.400 -0.043 0.000 0.856 286 E CB -0.221 29.456 29.700 -0.038 0.000 0.795 286 E HN 0.164 nan 8.360 nan 0.000 0.504 287 L N -0.890 120.341 121.223 0.014 0.000 2.316 287 L HA 0.261 4.601 4.340 -0.001 0.000 0.207 287 L C -0.045 176.953 176.870 0.214 0.000 1.070 287 L CA 0.756 55.644 54.840 0.079 0.000 0.820 287 L CB 0.244 42.339 42.059 0.060 0.000 0.992 287 L HN -0.009 nan 8.230 nan 0.000 0.466 288 F N -1.017 118.931 119.950 -0.004 0.000 2.669 288 F HA 0.341 4.867 4.527 -0.001 0.000 0.315 288 F C -2.154 173.693 175.800 0.078 0.000 1.109 288 F CA -1.328 56.703 58.000 0.052 0.000 1.028 288 F CB 1.116 40.157 39.000 0.067 0.000 1.287 288 F HN -0.217 nan 8.300 nan 0.000 0.452 289 P HA 0.125 nan 4.420 nan 0.000 0.225 289 P C 0.292 177.616 177.300 0.041 0.000 1.148 289 P CA 1.060 64.051 63.100 -0.182 0.000 0.779 289 P CB 0.160 31.740 31.700 -0.200 0.000 0.780 290 G N 0.019 108.784 108.800 -0.059 0.000 2.441 290 G HA2 0.485 4.444 3.960 -0.001 0.000 0.334 290 G HA3 0.485 4.444 3.960 -0.001 0.000 0.334 290 G C -1.194 173.806 174.900 0.166 0.000 1.161 290 G CA -0.375 44.631 45.100 -0.156 0.000 0.935 290 G HN 0.062 nan 8.290 nan 0.000 0.488 291 L N 1.585 122.775 121.223 -0.055 0.000 2.331 291 L HA 0.493 4.833 4.340 -0.001 0.000 0.278 291 L C -0.266 176.615 176.870 0.019 0.000 1.106 291 L CA -0.412 54.452 54.840 0.040 0.000 0.824 291 L CB 0.440 42.402 42.059 -0.163 0.000 1.142 291 L HN 0.355 nan 8.230 nan 0.000 0.443 292 I N 6.559 127.175 120.570 0.078 0.000 2.307 292 I HA 0.155 4.325 4.170 -0.001 0.000 0.289 292 I C -1.090 175.077 176.117 0.082 0.000 1.021 292 I CA -0.484 60.847 61.300 0.052 0.000 1.224 292 I CB 0.890 38.898 38.000 0.014 0.000 1.376 292 I HN 0.511 nan 8.210 nan 0.000 0.470 293 Y N 6.528 126.834 120.300 0.010 0.000 2.342 293 Y HA 0.440 4.989 4.550 -0.001 0.000 0.338 293 Y C 0.042 175.987 175.900 0.075 0.000 0.965 293 Y CA -0.802 57.326 58.100 0.047 0.000 1.159 293 Y CB 0.894 39.353 38.460 -0.002 0.000 1.157 293 Y HN 0.424 nan 8.280 nan 0.000 0.486 294 R N 6.256 126.793 120.500 0.061 0.000 2.522 294 R HA 0.287 4.627 4.340 -0.001 0.000 0.290 294 R C -0.397 176.067 176.300 0.273 0.000 1.216 294 R CA -0.266 55.921 56.100 0.146 0.000 1.250 294 R CB 0.307 30.642 30.300 0.058 0.000 1.143 294 R HN 0.744 nan 8.270 nan 0.000 0.553 295 M N 2.776 122.592 119.600 0.361 0.000 2.238 295 M HA 0.104 4.584 4.480 -0.001 0.000 0.347 295 M C 0.662 177.115 176.300 0.254 0.000 1.173 295 M CA 0.449 55.956 55.300 0.345 0.000 1.147 295 M CB 0.757 33.503 32.600 0.243 0.000 1.547 295 M HN 0.596 nan 8.290 nan 0.000 0.455 296 I N 1.923 122.660 120.570 0.279 0.000 2.494 296 I HA 0.005 4.175 4.170 -0.001 0.000 0.250 296 I C 0.764 176.961 176.117 0.133 0.000 1.112 296 I CA 0.821 62.243 61.300 0.203 0.000 1.438 296 I CB 0.041 38.187 38.000 0.244 0.000 1.111 296 I HN 0.547 nan 8.210 nan 0.000 0.431 297 K N 2.573 123.047 120.400 0.123 0.000 2.640 297 K HA 0.330 4.650 4.320 -0.001 0.000 0.245 297 K C -2.624 174.018 176.600 0.070 0.000 0.962 297 K CA -1.771 54.566 56.287 0.084 0.000 0.896 297 K CB 1.811 34.357 32.500 0.076 0.000 1.147 297 K HN -0.175 nan 8.250 nan 0.000 0.445 298 P HA 0.144 nan 4.420 nan 0.000 0.274 298 P C -0.592 176.752 177.300 0.073 0.000 1.231 298 P CA -0.554 62.583 63.100 0.060 0.000 0.790 298 P CB 0.654 32.384 31.700 0.050 0.000 0.951 299 R N 2.401 122.939 120.500 0.063 0.000 2.853 299 R HA 0.237 4.577 4.340 -0.001 0.000 0.238 299 R C -0.342 175.995 176.300 0.061 0.000 1.538 299 R CA -0.103 56.037 56.100 0.067 0.000 1.166 299 R CB -1.379 28.950 30.300 0.047 0.000 1.201 299 R HN 0.388 nan 8.270 nan 0.000 0.606 300 I N 1.788 122.407 120.570 0.081 0.000 2.828 300 I HA 0.348 4.517 4.170 -0.001 0.000 0.302 300 I C -0.173 176.007 176.117 0.105 0.000 1.101 300 I CA -1.482 59.862 61.300 0.075 0.000 1.031 300 I CB 2.295 40.337 38.000 0.069 0.000 1.231 300 I HN -0.077 nan 8.210 nan 0.000 0.427 301 V N 5.648 125.615 119.914 0.089 0.000 2.495 301 V HA 0.566 4.685 4.120 -0.001 0.000 0.298 301 V C -0.369 175.788 176.094 0.104 0.000 1.031 301 V CA -0.620 61.743 62.300 0.106 0.000 0.871 301 V CB 1.803 33.664 31.823 0.064 0.000 0.988 301 V HN 0.410 nan 8.190 nan 0.000 0.432 302 L N 5.221 126.527 121.223 0.139 0.000 2.333 302 L HA 0.653 4.992 4.340 -0.001 0.000 0.269 302 L C -0.517 176.405 176.870 0.087 0.000 1.010 302 L CA -0.366 54.541 54.840 0.110 0.000 0.818 302 L CB 1.613 43.723 42.059 0.085 0.000 1.306 302 L HN 0.398 nan 8.230 nan 0.000 0.430 303 L N 3.369 124.632 121.223 0.067 0.000 2.319 303 L HA 0.587 4.927 4.340 -0.001 0.000 0.281 303 L C -0.899 175.870 176.870 -0.168 0.000 1.005 303 L CA -0.274 54.547 54.840 -0.030 0.000 0.828 303 L CB 1.415 43.570 42.059 0.159 0.000 1.227 303 L HN 0.461 nan 8.230 nan 0.000 0.415 304 I N 2.755 123.103 120.570 -0.371 0.000 2.404 304 I HA 0.453 4.622 4.170 -0.001 0.000 0.293 304 I C -0.757 174.975 176.117 -0.642 0.000 0.992 304 I CA -0.374 60.734 61.300 -0.320 0.000 1.149 304 I CB 1.503 39.405 38.000 -0.163 0.000 1.315 304 I HN 0.298 nan 8.210 nan 0.000 0.446 305 F N 3.703 123.661 119.950 0.014 0.000 2.538 305 F HA 0.283 4.810 4.527 -0.000 0.000 0.325 305 F C 1.191 176.969 175.800 -0.036 0.000 1.066 305 F CA -0.859 57.138 58.000 -0.005 0.000 0.946 305 F CB 1.580 40.581 39.000 0.001 0.000 1.199 305 F HN 0.298 nan 8.300 nan 0.000 0.473 306 V N -1.135 118.853 119.914 0.124 0.000 3.026 306 V HA -0.168 3.951 4.120 -0.001 0.000 0.265 306 V C 1.670 177.806 176.094 0.070 0.000 1.121 306 V CA 1.911 64.245 62.300 0.057 0.000 1.142 306 V CB -1.256 30.599 31.823 0.053 0.000 0.730 306 V HN 0.831 nan 8.190 nan 0.000 0.503 307 S N 0.221 115.981 115.700 0.101 0.000 2.453 307 S HA 0.288 4.758 4.470 -0.001 0.000 0.231 307 S C 1.872 176.481 174.600 0.015 0.000 1.005 307 S CA 1.084 59.317 58.200 0.054 0.000 0.949 307 S CB 0.017 63.240 63.200 0.038 0.000 0.774 307 S HN 1.788 nan 8.310 nan 0.000 0.510 308 G N 0.505 109.309 108.800 0.007 0.000 2.201 308 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.212 308 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.212 308 G C -0.026 174.847 174.900 -0.045 0.000 0.994 308 G CA -0.177 44.850 45.100 -0.120 0.000 0.644 308 G HN 0.421 nan 8.290 nan 0.000 0.508 309 K N 0.502 120.940 120.400 0.063 0.000 2.237 309 K HA 0.632 4.952 4.320 -0.001 0.000 0.270 309 K C -0.053 176.682 176.600 0.225 0.000 1.015 309 K CA -0.183 56.163 56.287 0.099 0.000 0.949 309 K CB 2.070 34.602 32.500 0.053 0.000 0.976 309 K HN 0.234 nan 8.250 nan 0.000 0.472 310 V N 2.367 122.382 119.914 0.169 0.000 2.686 310 V HA 0.299 4.419 4.120 -0.001 0.000 0.306 310 V C -0.579 175.605 176.094 0.149 0.000 1.065 310 V CA -0.989 61.426 62.300 0.191 0.000 0.894 310 V CB 2.366 34.301 31.823 0.187 0.000 1.004 310 V HN 0.413 nan 8.190 nan 0.000 0.424 311 V N 5.835 125.869 119.914 0.201 0.000 2.555 311 V HA 0.650 4.770 4.120 -0.001 0.000 0.302 311 V C -0.828 175.332 176.094 0.109 0.000 1.038 311 V CA -0.551 61.838 62.300 0.149 0.000 0.887 311 V CB 1.828 33.785 31.823 0.223 0.000 0.991 311 V HN 0.682 nan 8.190 nan 0.000 0.434 312 L N 4.415 125.679 121.223 0.068 0.000 2.408 312 L HA 0.909 5.249 4.340 -0.001 0.000 0.268 312 L C 0.033 176.927 176.870 0.041 0.000 0.986 312 L CA -0.121 54.757 54.840 0.063 0.000 0.820 312 L CB 2.306 44.404 42.059 0.066 0.000 1.303 312 L HN 0.847 nan 8.230 nan 0.000 0.411 313 T N -2.330 112.248 114.554 0.040 0.000 2.787 313 T HA 0.744 5.093 4.350 -0.001 0.000 0.297 313 T C 0.442 175.154 174.700 0.020 0.000 1.221 313 T CA -0.246 61.867 62.100 0.022 0.000 1.006 313 T CB 1.741 70.621 68.868 0.019 0.000 1.328 313 T HN 1.153 nan 8.240 nan 0.000 0.509 314 G N -0.314 108.490 108.800 0.007 0.000 2.176 314 G HA2 0.207 4.167 3.960 -0.001 0.000 0.232 314 G HA3 0.207 4.167 3.960 -0.001 0.000 0.232 314 G C 0.296 175.195 174.900 -0.001 0.000 0.986 314 G CA -0.044 45.059 45.100 0.005 0.000 0.643 314 G HN 1.547 nan 8.290 nan 0.000 0.522 315 A N 0.050 122.864 122.820 -0.009 0.000 2.401 315 A HA 0.716 5.036 4.320 -0.001 0.000 0.259 315 A C 1.284 178.851 177.584 -0.028 0.000 1.103 315 A CA 0.455 52.479 52.037 -0.022 0.000 0.789 315 A CB 0.581 19.555 19.000 -0.044 0.000 1.035 315 A HN 0.097 nan 8.150 nan 0.000 0.491 316 K N 0.489 120.874 120.400 -0.026 0.000 2.308 316 K HA 0.141 4.461 4.320 -0.001 0.000 0.197 316 K C 0.372 176.956 176.600 -0.028 0.000 1.049 316 K CA 1.238 57.509 56.287 -0.027 0.000 0.991 316 K CB 0.240 32.727 32.500 -0.021 0.000 0.836 316 K HN 0.830 nan 8.250 nan 0.000 0.500 317 V N -2.254 117.639 119.914 -0.036 0.000 2.841 317 V HA 0.413 4.533 4.120 -0.001 0.000 0.310 317 V C 1.082 177.117 176.094 -0.098 0.000 1.090 317 V CA -1.079 61.194 62.300 -0.045 0.000 0.930 317 V CB 2.400 34.209 31.823 -0.024 0.000 1.014 317 V HN 0.027 nan 8.190 nan 0.000 0.425 318 R N 2.288 122.708 120.500 -0.134 0.000 2.178 318 R HA -0.243 4.096 4.340 -0.001 0.000 0.257 318 R C 1.943 177.977 176.300 -0.443 0.000 1.163 318 R CA 2.596 58.515 56.100 -0.301 0.000 0.981 318 R CB -0.459 29.705 30.300 -0.226 0.000 0.878 318 R HN 1.083 nan 8.270 nan 0.000 0.454 319 A N 0.703 123.408 122.820 -0.192 0.000 1.930 319 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 319 A C 1.837 179.394 177.584 -0.046 0.000 1.175 319 A CA 1.568 53.561 52.037 -0.072 0.000 0.627 319 A CB -0.349 18.665 19.000 0.024 0.000 0.815 319 A HN 0.541 nan 8.150 nan 0.000 0.443 320 E N -0.184 119.982 120.200 -0.057 0.000 2.118 320 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 320 E C 1.812 178.403 176.600 -0.013 0.000 0.992 320 E CA 1.258 57.649 56.400 -0.015 0.000 0.804 320 E CB -0.311 29.380 29.700 -0.015 0.000 0.741 320 E HN 0.712 nan 8.360 nan 0.000 0.458 321 I N 0.280 120.788 120.570 -0.104 0.000 2.202 321 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 321 I C 2.043 178.215 176.117 0.091 0.000 1.091 321 I CA 1.028 62.290 61.300 -0.064 0.000 1.368 321 I CB -0.272 37.621 38.000 -0.177 0.000 1.058 321 I HN 0.114 nan 8.210 nan 0.000 0.410 322 Y N 0.887 121.226 120.300 0.066 0.000 2.181 322 Y HA -0.245 4.304 4.550 -0.001 0.000 0.288 322 Y C 2.569 178.534 175.900 0.110 0.000 1.146 322 Y CA 1.112 59.268 58.100 0.093 0.000 1.164 322 Y CB -1.085 37.410 38.460 0.058 0.000 0.982 322 Y HN 0.281 nan 8.280 nan 0.000 0.515 323 E N 0.158 120.494 120.200 0.227 0.000 2.038 323 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 323 E C 2.413 179.086 176.600 0.121 0.000 1.000 323 E CA 1.337 57.822 56.400 0.142 0.000 0.803 323 E CB -0.226 29.530 29.700 0.093 0.000 0.750 323 E HN 0.333 nan 8.360 nan 0.000 0.448 324 A N 0.428 123.320 122.820 0.119 0.000 1.940 324 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 324 A C 2.029 179.687 177.584 0.123 0.000 1.176 324 A CA 1.461 53.553 52.037 0.093 0.000 0.631 324 A CB -0.914 18.143 19.000 0.095 0.000 0.814 324 A HN 0.525 nan 8.150 nan 0.000 0.446 325 F N 0.836 120.814 119.950 0.047 0.000 2.186 325 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 325 F C 2.209 178.047 175.800 0.063 0.000 1.090 325 F CA 1.800 59.832 58.000 0.053 0.000 1.307 325 F CB -0.063 38.989 39.000 0.086 0.000 1.019 325 F HN 0.219 nan 8.300 nan 0.000 0.489 326 E N 0.299 120.516 120.200 0.027 0.000 2.106 326 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 326 E C 1.892 178.438 176.600 -0.090 0.000 0.984 326 E CA 1.282 57.638 56.400 -0.073 0.000 0.806 326 E CB -0.807 28.899 29.700 0.010 0.000 0.750 326 E HN 0.625 nan 8.360 nan 0.000 0.458 327 N N 0.328 118.989 118.700 -0.064 0.000 2.166 327 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 327 N C 1.860 177.272 175.510 -0.163 0.000 1.019 327 N CA 0.591 53.591 53.050 -0.083 0.000 0.856 327 N CB -0.046 38.404 38.487 -0.062 0.000 0.993 327 N HN 0.024 nan 8.380 nan 0.000 0.426 328 I N 0.050 120.475 120.570 -0.241 0.000 2.584 328 I HA -0.155 4.014 4.170 -0.001 0.000 0.255 328 I C 1.836 177.761 176.117 -0.320 0.000 1.145 328 I CA 0.548 61.643 61.300 -0.343 0.000 1.462 328 I CB -0.187 37.586 38.000 -0.379 0.000 1.102 328 I HN 0.098 nan 8.210 nan 0.000 0.433 329 Y N 2.277 122.261 120.300 -0.526 0.000 2.102 329 Y HA -0.256 4.294 4.550 -0.001 0.000 0.280 329 Y C -0.654 175.131 175.900 -0.191 0.000 1.178 329 Y CA 2.306 60.133 58.100 -0.455 0.000 1.146 329 Y CB -1.822 36.296 38.460 -0.569 0.000 0.968 329 Y HN 0.209 nan 8.280 nan 0.000 0.504 330 P HA -0.212 nan 4.420 nan 0.000 0.214 330 P C 1.808 179.006 177.300 -0.170 0.000 1.163 330 P CA 2.254 65.294 63.100 -0.101 0.000 0.883 330 P CB -0.115 31.561 31.700 -0.040 0.000 0.788 331 I N -1.627 118.853 120.570 -0.150 0.000 2.163 331 I HA -0.258 3.912 4.170 -0.001 0.000 0.243 331 I C 2.063 178.142 176.117 -0.064 0.000 1.085 331 I CA 1.312 62.545 61.300 -0.113 0.000 1.347 331 I CB -0.682 37.212 38.000 -0.175 0.000 1.044 331 I HN -0.102 nan 8.210 nan 0.000 0.408 332 L N 0.550 121.706 121.223 -0.111 0.000 2.046 332 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 332 L C 2.393 179.301 176.870 0.064 0.000 1.077 332 L CA 1.762 56.611 54.840 0.016 0.000 0.747 332 L CB -0.941 41.069 42.059 -0.082 0.000 0.896 332 L HN 0.139 nan 8.230 nan 0.000 0.432 333 K N -0.722 119.576 120.400 -0.170 0.000 2.103 333 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 333 K C 1.924 178.322 176.600 -0.336 0.000 1.048 333 K CA 1.276 57.341 56.287 -0.369 0.000 0.930 333 K CB -0.505 31.743 32.500 -0.419 0.000 0.716 333 K HN 0.455 nan 8.250 nan 0.000 0.444 334 G N -0.605 107.997 108.800 -0.331 0.000 2.535 334 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.218 334 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.218 334 G C 0.752 175.253 174.900 -0.665 0.000 1.122 334 G CA 0.441 45.235 45.100 -0.510 0.000 0.769 334 G HN 0.256 nan 8.290 nan 0.000 0.549 335 F N -0.397 119.513 119.950 -0.068 0.000 2.764 335 F HA 0.399 4.925 4.527 -0.001 0.000 0.310 335 F C 1.115 176.915 175.800 -0.001 0.000 1.124 335 F CA -0.987 56.997 58.000 -0.028 0.000 1.252 335 F CB 0.558 39.549 39.000 -0.015 0.000 1.010 335 F HN -0.154 nan 8.300 nan 0.000 0.518 336 R N 2.185 122.710 120.500 0.041 0.000 2.623 336 R HA 0.139 4.479 4.340 -0.001 0.000 0.271 336 R C 0.143 176.473 176.300 0.050 0.000 1.043 336 R CA 0.233 56.344 56.100 0.018 0.000 1.083 336 R CB 0.690 30.726 30.300 -0.440 0.000 0.974 336 R HN 0.214 nan 8.270 nan 0.000 0.436 337 K N 0.000 120.464 120.400 0.107 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 337 K CA 0.000 56.331 56.287 0.073 0.000 0.838 337 K CB 0.000 32.550 32.500 0.084 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543