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 1f9e_1_E DATA FIRST_RESID 149 DATA SEQUENCE LDKVYQMKSX XKPRGYCLII NNHNFASIRD RNGTHLDAGA LTTTFEELHF DATA SEQUENCE EIKPHHDCTV EQIYEILKIY QLMDXHSNMD CFICCILSHG DKGIIYGTDG DATA SEQUENCE XXXXXQEAPI YELTSQFTGL KCPSLAGKPK VFFIQACQGD NYQKGIPVET DATA SEQUENCE D 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 149 L HA 0.000 nan 4.340 nan 0.000 0.249 149 L C 0.000 176.863 176.870 -0.011 0.000 1.165 149 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 149 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 150 D N 1.934 122.325 120.400 -0.014 0.000 2.210 150 D HA 0.298 4.938 4.640 -0.000 0.000 0.249 150 D C -0.028 176.250 176.300 -0.037 0.000 1.078 150 D CA -0.284 53.700 54.000 -0.025 0.000 0.875 150 D CB 1.327 42.112 40.800 -0.025 0.000 1.175 150 D HN 0.016 nan 8.370 nan 0.000 0.440 151 K N 0.766 121.132 120.400 -0.056 0.000 2.414 151 K HA 0.280 4.600 4.320 -0.000 0.000 0.272 151 K C -0.131 176.399 176.600 -0.116 0.000 0.993 151 K CA -0.234 56.006 56.287 -0.078 0.000 0.964 151 K CB 0.878 33.319 32.500 -0.098 0.000 0.925 151 K HN 0.189 nan 8.250 nan 0.000 0.487 152 V N 2.441 122.293 119.914 -0.104 0.000 3.007 152 V HA 0.193 4.313 4.120 -0.000 0.000 0.311 152 V C -1.035 175.022 176.094 -0.062 0.000 1.120 152 V CA -1.082 61.156 62.300 -0.103 0.000 0.980 152 V CB 1.554 33.370 31.823 -0.011 0.000 1.033 152 V HN 0.508 nan 8.190 nan 0.000 0.429 153 Y N 1.941 122.268 120.300 0.046 0.000 2.377 153 Y HA 0.240 4.790 4.550 -0.000 0.000 0.330 153 Y C 0.789 176.721 175.900 0.053 0.000 1.108 153 Y CA 0.025 58.156 58.100 0.051 0.000 1.308 153 Y CB 0.449 38.947 38.460 0.063 0.000 1.216 153 Y HN 0.641 nan 8.280 nan 0.000 0.518 154 Q N 3.493 123.430 119.800 0.228 0.000 2.330 154 Q HA 0.137 4.477 4.340 -0.000 0.000 0.279 154 Q C -0.752 175.322 176.000 0.124 0.000 1.024 154 Q CA 0.264 56.148 55.803 0.135 0.000 0.900 154 Q CB 0.354 29.152 28.738 0.100 0.000 1.221 154 Q HN 0.611 nan 8.270 nan 0.000 0.396 155 M N 4.942 124.600 119.600 0.097 0.000 3.600 155 M HA 0.112 4.592 4.480 -0.000 0.000 0.397 155 M C -0.355 175.978 176.300 0.054 0.000 1.860 155 M CA -0.058 55.293 55.300 0.084 0.000 0.514 155 M CB 0.753 33.433 32.600 0.133 0.000 1.473 155 M HN 0.706 nan 8.290 nan 0.000 0.485 156 K N -0.954 119.459 120.400 0.022 0.000 2.344 156 K HA 0.210 4.530 4.320 -0.000 0.000 0.200 156 K C 1.058 177.634 176.600 -0.040 0.000 1.132 156 K CA 0.340 56.627 56.287 0.001 0.000 0.935 156 K CB -0.051 32.451 32.500 0.003 0.000 1.089 156 K HN 0.231 nan 8.250 nan 0.000 0.496 161 P HA 0.288 nan 4.420 nan 0.000 0.282 161 P C -0.041 177.059 177.300 -0.334 0.000 1.373 161 P CA -0.142 62.836 63.100 -0.203 0.000 1.001 161 P CB 1.038 32.609 31.700 -0.215 0.000 1.489 162 R N -1.553 118.742 120.500 -0.342 0.000 1.247 162 R HA -0.164 4.176 4.340 -0.000 0.000 0.031 162 R C 0.884 176.881 176.300 -0.505 0.000 0.958 162 R CA 2.150 57.931 56.100 -0.533 0.000 1.979 162 R CB -2.324 27.308 30.300 -1.113 0.000 0.185 162 R HN 0.465 nan 8.270 nan 0.000 0.728 163 G N -2.150 106.308 108.800 -0.570 0.000 2.321 163 G HA2 0.404 4.364 3.960 -0.000 0.000 0.298 163 G HA3 0.404 4.364 3.960 -0.000 0.000 0.298 163 G C -1.387 173.411 174.900 -0.171 0.000 1.385 163 G CA -0.465 44.480 45.100 -0.258 0.000 0.856 163 G HN 0.058 nan 8.290 nan 0.000 0.584 164 Y N -1.147 119.323 120.300 0.284 0.000 2.300 164 Y HA 0.536 5.086 4.550 -0.000 0.000 0.328 164 Y C 1.012 176.944 175.900 0.053 0.000 1.270 164 Y CA -0.148 58.087 58.100 0.224 0.000 1.352 164 Y CB 1.616 40.273 38.460 0.329 0.000 1.286 164 Y HN 0.615 nan 8.280 nan 0.000 0.536 165 C N 5.264 124.611 119.300 0.078 0.000 2.978 165 C HA 0.502 4.962 4.460 -0.000 0.000 0.274 165 C C -0.411 174.417 174.990 -0.270 0.000 1.087 165 C CA -1.059 57.804 59.018 -0.258 0.000 1.453 165 C CB -1.809 25.780 27.740 -0.252 0.000 1.838 165 C HN 0.763 nan 8.230 nan 0.000 0.470 166 L N 3.996 124.966 121.223 -0.422 0.000 2.473 166 L HA 0.421 4.761 4.340 -0.000 0.000 0.265 166 L C 0.209 176.942 176.870 -0.229 0.000 1.243 166 L CA 0.227 54.886 54.840 -0.303 0.000 0.822 166 L CB 0.344 42.176 42.059 -0.380 0.000 1.101 166 L HN 0.514 nan 8.230 nan 0.000 0.507 167 I N 2.372 122.875 120.570 -0.111 0.000 2.602 167 I HA 0.137 4.307 4.170 -0.000 0.000 0.274 167 I C -0.862 175.211 176.117 -0.073 0.000 1.191 167 I CA -0.401 60.838 61.300 -0.101 0.000 1.068 167 I CB 1.607 39.553 38.000 -0.089 0.000 1.274 167 I HN 0.308 nan 8.210 nan 0.000 0.485 168 I N 4.445 124.978 120.570 -0.063 0.000 2.363 168 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 168 I C 0.485 176.575 176.117 -0.046 0.000 1.075 168 I CA 0.224 61.498 61.300 -0.043 0.000 1.333 168 I CB 0.106 38.084 38.000 -0.037 0.000 1.415 168 I HN 0.498 nan 8.210 nan 0.000 0.502 169 N N 6.806 125.456 118.700 -0.084 0.000 2.546 169 N HA 0.167 4.907 4.740 -0.000 0.000 0.238 169 N C -0.868 174.661 175.510 0.032 0.000 0.984 169 N CA -0.344 52.685 53.050 -0.035 0.000 0.935 169 N CB 0.507 38.958 38.487 -0.060 0.000 1.122 169 N HN 0.350 nan 8.380 nan 0.000 0.510 170 N N 1.709 120.438 118.700 0.048 0.000 2.426 170 N HA 0.147 4.887 4.740 -0.000 0.000 0.275 170 N C 0.350 175.939 175.510 0.132 0.000 1.019 170 N CA -0.225 52.833 53.050 0.014 0.000 0.941 170 N CB 1.448 39.944 38.487 0.015 0.000 1.123 170 N HN 0.697 nan 8.380 nan 0.000 0.486 171 H N 1.789 120.832 119.070 -0.045 0.000 2.143 171 H HA 0.244 4.800 4.556 -0.000 0.000 0.238 171 H C -0.174 175.225 175.328 0.117 0.000 0.914 171 H CA 0.176 56.262 56.048 0.063 0.000 1.154 171 H CB 0.021 29.795 29.762 0.021 0.000 1.359 171 H HN 0.434 nan 8.280 nan 0.000 0.493 172 N N 1.113 119.696 118.700 -0.195 0.000 2.466 172 N HA 0.013 4.753 4.740 -0.000 0.000 0.263 172 N C -1.321 174.048 175.510 -0.236 0.000 1.178 172 N CA -0.124 52.812 53.050 -0.190 0.000 0.983 172 N CB -0.706 37.798 38.487 0.028 0.000 1.331 172 N HN 0.252 nan 8.380 nan 0.000 0.500 173 F N 1.964 121.860 119.950 -0.090 0.000 2.859 173 F HA 0.252 4.779 4.527 -0.000 0.000 0.315 173 F C 1.353 177.141 175.800 -0.021 0.000 1.207 173 F CA -0.560 57.426 58.000 -0.023 0.000 1.370 173 F CB -0.607 38.409 39.000 0.026 0.000 1.314 173 F HN 0.468 nan 8.300 nan 0.000 0.555 174 A N -0.018 122.818 122.820 0.028 0.000 3.093 174 A HA 0.017 4.337 4.320 -0.000 0.000 0.287 174 A C 1.493 179.096 177.584 0.031 0.000 1.952 174 A CA 0.328 52.382 52.037 0.027 0.000 1.421 174 A CB -0.750 18.254 19.000 0.006 0.000 0.943 174 A HN 0.341 nan 8.150 nan 0.000 0.599 175 S N 1.269 116.919 115.700 -0.084 0.000 2.805 175 S HA 0.047 4.517 4.470 -0.000 0.000 0.230 175 S C 0.699 175.225 174.600 -0.123 0.000 0.968 175 S CA -0.054 58.098 58.200 -0.080 0.000 0.976 175 S CB -0.893 62.269 63.200 -0.063 0.000 0.787 175 S HN 0.708 nan 8.310 nan 0.000 0.533 176 I N 3.330 123.786 120.570 -0.189 0.000 2.741 176 I HA -0.010 4.160 4.170 -0.000 0.000 0.288 176 I C 0.835 176.879 176.117 -0.122 0.000 1.192 176 I CA -0.048 61.060 61.300 -0.321 0.000 1.426 176 I CB 0.044 37.750 38.000 -0.490 0.000 1.367 176 I HN 0.211 nan 8.210 nan 0.000 0.563 177 R N 4.246 124.705 120.500 -0.068 0.000 2.390 177 R HA 0.301 4.641 4.340 -0.000 0.000 0.291 177 R C -0.788 175.580 176.300 0.114 0.000 1.070 177 R CA -0.876 55.247 56.100 0.038 0.000 1.014 177 R CB 0.554 30.872 30.300 0.031 0.000 1.007 177 R HN 0.444 nan 8.270 nan 0.000 0.466 178 D N 2.652 123.090 120.400 0.063 0.000 2.472 178 D HA -0.045 4.595 4.640 -0.000 0.000 0.237 178 D C 0.126 176.415 176.300 -0.018 0.000 1.141 178 D CA 0.399 54.392 54.000 -0.011 0.000 0.875 178 D CB 0.642 41.304 40.800 -0.230 0.000 1.192 178 D HN 0.425 nan 8.370 nan 0.000 0.450 179 R N 2.235 122.709 120.500 -0.044 0.000 4.154 179 R HA 0.055 4.395 4.340 -0.000 0.000 0.186 179 R C -0.083 176.337 176.300 0.200 0.000 1.750 179 R CA -0.144 55.954 56.100 -0.004 0.000 1.431 179 R CB -0.864 29.377 30.300 -0.099 0.000 1.383 179 R HN 0.276 nan 8.270 nan 0.000 0.788 180 N N 0.697 119.547 118.700 0.251 0.000 2.414 180 N HA -0.023 4.717 4.740 -0.000 0.000 0.268 180 N C 0.986 176.655 175.510 0.265 0.000 1.286 180 N CA 0.557 53.836 53.050 0.380 0.000 0.896 180 N CB 0.622 39.264 38.487 0.257 0.000 1.093 180 N HN 0.665 nan 8.380 nan 0.000 0.480 181 G N 1.285 110.299 108.800 0.357 0.000 2.480 181 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.193 181 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.193 181 G C 1.113 176.069 174.900 0.094 0.000 1.004 181 G CA 0.174 45.420 45.100 0.245 0.000 0.696 181 G HN 0.516 nan 8.290 nan 0.000 0.478 182 T N 1.414 115.886 114.554 -0.136 0.000 2.649 182 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 182 T C 1.787 176.386 174.700 -0.168 0.000 1.036 182 T CA 2.480 64.462 62.100 -0.197 0.000 1.157 182 T CB -0.705 68.003 68.868 -0.266 0.000 0.861 182 T HN 0.743 nan 8.240 nan 0.000 0.445 183 H N 1.355 120.446 119.070 0.034 0.000 2.330 183 H HA -0.102 4.454 4.556 -0.000 0.000 0.290 183 H C 2.107 177.443 175.328 0.013 0.000 1.111 183 H CA 1.349 57.404 56.048 0.011 0.000 1.226 183 H CB -0.830 28.902 29.762 -0.049 0.000 1.355 183 H HN 0.149 nan 8.280 nan 0.000 0.485 184 L N 0.838 122.145 121.223 0.141 0.000 2.083 184 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 184 L C 1.802 178.691 176.870 0.032 0.000 1.083 184 L CA 1.546 56.429 54.840 0.071 0.000 0.752 184 L CB -0.858 41.237 42.059 0.060 0.000 0.899 184 L HN 0.319 nan 8.230 nan 0.000 0.433 185 D N -0.357 120.053 120.400 0.017 0.000 2.078 185 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 185 D C 2.241 178.544 176.300 0.004 0.000 0.990 185 D CA 1.568 55.565 54.000 -0.005 0.000 0.827 185 D CB -0.162 40.629 40.800 -0.015 0.000 0.975 185 D HN 0.246 nan 8.370 nan 0.000 0.451 186 A N 1.023 123.854 122.820 0.018 0.000 1.903 186 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 186 A C 2.374 179.984 177.584 0.044 0.000 1.191 186 A CA 2.715 54.773 52.037 0.035 0.000 0.638 186 A CB -1.332 17.715 19.000 0.077 0.000 0.823 186 A HN 0.328 nan 8.150 nan 0.000 0.451 187 G N -0.752 108.077 108.800 0.049 0.000 2.480 187 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.216 187 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.216 187 G C 1.840 176.748 174.900 0.013 0.000 1.200 187 G CA 1.935 47.057 45.100 0.037 0.000 0.782 187 G HN 0.966 nan 8.290 nan 0.000 0.554 188 A N 0.504 123.321 122.820 -0.005 0.000 1.892 188 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 188 A C 2.507 180.060 177.584 -0.052 0.000 1.188 188 A CA 1.657 53.671 52.037 -0.039 0.000 0.631 188 A CB -0.544 18.426 19.000 -0.050 0.000 0.822 188 A HN 0.377 nan 8.150 nan 0.000 0.447 189 L N -0.824 120.390 121.223 -0.014 0.000 1.989 189 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 189 L C 2.908 179.841 176.870 0.105 0.000 1.071 189 L CA 1.990 56.863 54.840 0.054 0.000 0.749 189 L CB -1.100 41.012 42.059 0.087 0.000 0.890 189 L HN 0.418 nan 8.230 nan 0.000 0.431 190 T N -1.158 113.441 114.554 0.075 0.000 2.635 190 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 190 T C 1.824 176.558 174.700 0.058 0.000 1.040 190 T CA 2.131 64.279 62.100 0.081 0.000 1.156 190 T CB -0.588 68.315 68.868 0.059 0.000 0.863 190 T HN 0.382 nan 8.240 nan 0.000 0.430 191 T N 2.070 116.631 114.554 0.011 0.000 2.652 191 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 191 T C 2.333 176.995 174.700 -0.064 0.000 1.039 191 T CA 1.882 63.971 62.100 -0.018 0.000 1.153 191 T CB -0.969 67.877 68.868 -0.036 0.000 0.863 191 T HN 0.458 nan 8.240 nan 0.000 0.428 192 T N 1.789 116.258 114.554 -0.142 0.000 2.622 192 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 192 T C 1.636 176.126 174.700 -0.351 0.000 1.047 192 T CA 1.337 63.254 62.100 -0.305 0.000 1.159 192 T CB -0.629 67.939 68.868 -0.500 0.000 0.863 192 T HN 0.276 nan 8.240 nan 0.000 0.422 193 F N 1.156 121.050 119.950 -0.093 0.000 2.407 193 F HA 0.132 4.659 4.527 -0.000 0.000 0.299 193 F C 2.446 178.282 175.800 0.060 0.000 1.097 193 F CA 0.264 58.215 58.000 -0.081 0.000 1.422 193 F CB -0.384 38.502 39.000 -0.190 0.000 1.067 193 F HN 0.217 nan 8.300 nan 0.000 0.539 194 E N 0.542 120.843 120.200 0.168 0.000 2.047 194 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 194 E C 1.927 178.568 176.600 0.069 0.000 0.987 194 E CA 1.360 57.846 56.400 0.142 0.000 0.799 194 E CB -0.050 29.704 29.700 0.090 0.000 0.752 194 E HN 0.445 nan 8.360 nan 0.000 0.449 195 E N 0.122 120.308 120.200 -0.023 0.000 2.267 195 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 195 E C 1.719 178.146 176.600 -0.288 0.000 0.998 195 E CA 0.591 56.918 56.400 -0.121 0.000 0.830 195 E CB 0.001 29.628 29.700 -0.122 0.000 0.751 195 E HN 0.337 nan 8.360 nan 0.000 0.491 196 L N 0.345 121.488 121.223 -0.134 0.000 2.612 196 L HA 0.054 4.394 4.340 -0.000 0.000 0.230 196 L C -0.273 176.634 176.870 0.063 0.000 1.140 196 L CA -0.073 54.726 54.840 -0.069 0.000 0.896 196 L CB -0.223 41.931 42.059 0.158 0.000 1.065 196 L HN 0.258 nan 8.230 nan 0.000 0.447 197 H N -2.452 116.745 119.070 0.212 0.000 2.933 197 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 197 H C -0.592 174.733 175.328 -0.005 0.000 1.280 197 H CA 0.331 56.429 56.048 0.083 0.000 1.155 197 H CB -2.355 27.406 29.762 -0.003 0.000 1.379 197 H HN 0.108 nan 8.280 nan 0.000 0.419 198 F N 0.587 120.615 119.950 0.129 0.000 2.492 198 F HA 0.301 4.828 4.527 -0.000 0.000 0.327 198 F C 1.002 176.831 175.800 0.048 0.000 1.079 198 F CA -0.764 57.279 58.000 0.072 0.000 0.967 198 F CB 1.416 40.465 39.000 0.081 0.000 1.169 198 F HN 0.081 nan 8.300 nan 0.000 0.472 199 E N 3.997 124.266 120.200 0.115 0.000 1.963 199 E HA 0.247 4.597 4.350 -0.000 0.000 0.274 199 E C -0.579 176.133 176.600 0.187 0.000 1.061 199 E CA -0.625 55.843 56.400 0.113 0.000 0.847 199 E CB 0.197 29.910 29.700 0.022 0.000 1.083 199 E HN 0.288 nan 8.360 nan 0.000 0.402 200 I N 3.933 124.599 120.570 0.160 0.000 2.813 200 I HA 0.027 4.197 4.170 -0.000 0.000 0.287 200 I C 0.473 176.657 176.117 0.112 0.000 1.196 200 I CA 0.374 61.743 61.300 0.115 0.000 1.421 200 I CB 0.241 38.297 38.000 0.094 0.000 1.365 200 I HN 0.522 nan 8.210 nan 0.000 0.591 201 K N 5.956 126.393 120.400 0.062 0.000 2.895 201 K HA 0.326 4.646 4.320 -0.000 0.000 0.191 201 K C -2.562 174.019 176.600 -0.031 0.000 1.117 201 K CA -1.362 54.958 56.287 0.055 0.000 0.988 201 K CB 1.721 34.306 32.500 0.141 0.000 1.181 201 K HN 0.350 nan 8.250 nan 0.000 0.598 202 P HA 0.124 nan 4.420 nan 0.000 0.271 202 P C -0.623 176.378 177.300 -0.498 0.000 1.233 202 P CA 0.197 63.164 63.100 -0.221 0.000 0.789 202 P CB 1.027 32.642 31.700 -0.143 0.000 0.951 203 H N -0.087 118.770 119.070 -0.355 0.000 3.087 203 H HA 0.297 4.853 4.556 -0.000 0.000 0.348 203 H C -0.333 174.722 175.328 -0.454 0.000 1.092 203 H CA -0.337 55.563 56.048 -0.246 0.000 1.285 203 H CB 1.448 31.146 29.762 -0.107 0.000 1.875 203 H HN 0.600 nan 8.280 nan 0.000 0.512 204 H N 1.671 120.796 119.070 0.092 0.000 2.569 204 H HA 0.087 4.643 4.556 -0.000 0.000 0.357 204 H C -0.119 175.223 175.328 0.024 0.000 1.153 204 H CA -0.431 55.645 56.048 0.047 0.000 1.193 204 H CB 1.731 31.512 29.762 0.031 0.000 1.602 204 H HN 0.701 nan 8.280 nan 0.000 0.523 205 D N 1.053 121.513 120.400 0.100 0.000 2.692 205 D HA -0.165 4.475 4.640 -0.000 0.000 0.233 205 D C -0.170 176.103 176.300 -0.044 0.000 1.172 205 D CA 0.576 54.557 54.000 -0.032 0.000 0.636 205 D CB -1.383 39.410 40.800 -0.011 0.000 1.028 205 D HN 0.346 nan 8.370 nan 0.000 0.419 206 C N 0.599 119.881 119.300 -0.030 0.000 2.605 206 C HA 0.417 4.877 4.460 -0.000 0.000 0.404 206 C C 1.657 176.617 174.990 -0.051 0.000 1.284 206 C CA -0.502 58.504 59.018 -0.020 0.000 2.199 206 C CB 0.871 28.602 27.740 -0.014 0.000 2.647 206 C HN 0.510 nan 8.230 nan 0.000 0.604 207 T N -0.447 114.090 114.554 -0.028 0.000 2.862 207 T HA 0.340 4.690 4.350 -0.000 0.000 0.276 207 T C 1.129 175.815 174.700 -0.023 0.000 0.974 207 T CA -0.619 61.471 62.100 -0.018 0.000 0.966 207 T CB 0.655 69.527 68.868 0.006 0.000 1.072 207 T HN 0.338 nan 8.240 nan 0.000 0.538 208 V N 0.880 120.786 119.914 -0.012 0.000 2.252 208 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 208 V C 2.885 178.951 176.094 -0.048 0.000 1.056 208 V CA 2.578 64.825 62.300 -0.089 0.000 1.022 208 V CB -1.169 30.645 31.823 -0.015 0.000 0.641 208 V HN 1.050 nan 8.190 nan 0.000 0.445 209 E N 0.362 120.606 120.200 0.073 0.000 2.048 209 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 209 E C 2.231 178.891 176.600 0.101 0.000 1.021 209 E CA 2.234 58.713 56.400 0.132 0.000 0.825 209 E CB -0.396 29.357 29.700 0.089 0.000 0.756 209 E HN 0.702 nan 8.360 nan 0.000 0.454 210 Q N -0.394 119.433 119.800 0.045 0.000 2.135 210 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 210 Q C 2.471 178.472 176.000 0.003 0.000 0.981 210 Q CA 1.560 57.381 55.803 0.029 0.000 0.856 210 Q CB -0.210 28.539 28.738 0.019 0.000 0.902 210 Q HN 0.411 nan 8.270 nan 0.000 0.425 211 I N -0.344 120.199 120.570 -0.045 0.000 2.142 211 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 211 I C 1.939 178.055 176.117 -0.001 0.000 1.078 211 I CA 1.232 62.480 61.300 -0.087 0.000 1.343 211 I CB -0.358 37.530 38.000 -0.186 0.000 1.046 211 I HN 0.164 nan 8.210 nan 0.000 0.405 212 Y N 1.326 121.646 120.300 0.032 0.000 2.114 212 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 212 Y C 2.586 178.500 175.900 0.023 0.000 1.165 212 Y CA 1.426 59.545 58.100 0.032 0.000 1.148 212 Y CB -0.860 37.611 38.460 0.018 0.000 0.972 212 Y HN 0.233 nan 8.280 nan 0.000 0.504 213 E N -0.105 120.204 120.200 0.181 0.000 2.049 213 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 213 E C 2.218 178.864 176.600 0.076 0.000 1.007 213 E CA 1.776 58.232 56.400 0.095 0.000 0.809 213 E CB -0.414 29.325 29.700 0.065 0.000 0.749 213 E HN 0.437 nan 8.360 nan 0.000 0.450 214 I N 0.921 121.522 120.570 0.051 0.000 2.208 214 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 214 I C 2.367 178.620 176.117 0.226 0.000 1.097 214 I CA 1.032 62.359 61.300 0.046 0.000 1.363 214 I CB -0.313 37.572 38.000 -0.192 0.000 1.051 214 I HN 0.140 nan 8.210 nan 0.000 0.413 215 L N 0.387 121.749 121.223 0.231 0.000 2.093 215 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 215 L C 2.604 179.605 176.870 0.218 0.000 1.085 215 L CA 0.992 56.059 54.840 0.377 0.000 0.755 215 L CB -0.554 41.746 42.059 0.402 0.000 0.904 215 L HN 0.153 nan 8.230 nan 0.000 0.435 216 K N 1.176 121.637 120.400 0.103 0.000 2.074 216 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 216 K C 1.837 178.419 176.600 -0.030 0.000 1.048 216 K CA 1.652 57.934 56.287 -0.008 0.000 0.926 216 K CB -0.393 32.103 32.500 -0.006 0.000 0.713 216 K HN 0.177 nan 8.250 nan 0.000 0.444 217 I N -0.545 120.018 120.570 -0.011 0.000 2.099 217 I HA -0.324 3.846 4.170 -0.000 0.000 0.239 217 I C 1.815 177.806 176.117 -0.209 0.000 1.066 217 I CA 1.647 62.861 61.300 -0.143 0.000 1.324 217 I CB -0.371 37.495 38.000 -0.224 0.000 1.037 217 I HN 0.167 nan 8.210 nan 0.000 0.401 218 Y N 0.450 120.771 120.300 0.034 0.000 2.352 218 Y HA -0.229 4.321 4.550 -0.000 0.000 0.292 218 Y C 2.687 178.667 175.900 0.134 0.000 1.136 218 Y CA 1.166 59.325 58.100 0.097 0.000 1.227 218 Y CB -0.455 38.139 38.460 0.223 0.000 0.991 218 Y HN 0.275 nan 8.280 nan 0.000 0.545 219 Q N 0.605 120.435 119.800 0.049 0.000 2.124 219 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 219 Q C 1.613 177.542 176.000 -0.118 0.000 0.977 219 Q CA 1.465 57.093 55.803 -0.290 0.000 0.850 219 Q CB -0.204 28.241 28.738 -0.488 0.000 0.901 219 Q HN 0.544 nan 8.270 nan 0.000 0.429 220 L N 0.256 121.426 121.223 -0.090 0.000 2.558 220 L HA 0.145 4.485 4.340 -0.000 0.000 0.225 220 L C 1.290 178.114 176.870 -0.076 0.000 1.128 220 L CA -0.319 54.472 54.840 -0.082 0.000 0.868 220 L CB 0.022 42.023 42.059 -0.096 0.000 1.006 220 L HN 0.247 nan 8.230 nan 0.000 0.454 221 M N -0.216 119.330 119.600 -0.090 0.000 2.103 221 M HA 0.039 4.519 4.480 -0.000 0.000 0.291 221 M C 0.166 176.398 176.300 -0.113 0.000 1.216 221 M CA 0.456 55.646 55.300 -0.183 0.000 1.132 221 M CB 0.516 32.885 32.600 -0.384 0.000 1.396 221 M HN -0.060 nan 8.290 nan 0.000 0.479 225 S N 0.828 116.597 115.700 0.115 0.000 2.407 225 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 225 S C 1.431 176.062 174.600 0.051 0.000 1.036 225 S CA 1.422 59.665 58.200 0.073 0.000 1.013 225 S CB -0.203 63.024 63.200 0.044 0.000 0.820 225 S HN 0.504 nan 8.310 nan 0.000 0.476 226 N N 0.137 118.859 118.700 0.037 0.000 2.279 226 N HA 0.185 4.925 4.740 -0.000 0.000 0.226 226 N C -0.774 174.732 175.510 -0.007 0.000 1.126 226 N CA -0.092 52.963 53.050 0.008 0.000 0.846 226 N CB 0.258 38.740 38.487 -0.009 0.000 1.050 226 N HN 0.223 nan 8.380 nan 0.000 0.502 227 M N 0.032 119.650 119.600 0.030 0.000 2.528 227 M HA 0.259 4.739 4.480 -0.000 0.000 0.321 227 M C 0.022 176.337 176.300 0.025 0.000 1.153 227 M CA -0.429 54.879 55.300 0.013 0.000 0.951 227 M CB 1.712 34.373 32.600 0.102 0.000 1.705 227 M HN -0.117 nan 8.290 nan 0.000 0.451 228 D N 0.362 120.750 120.400 -0.020 0.000 2.366 228 D HA 0.155 4.795 4.640 -0.000 0.000 0.205 228 D C 0.061 176.367 176.300 0.010 0.000 1.022 228 D CA 0.561 54.561 54.000 0.000 0.000 0.868 228 D CB 0.951 41.748 40.800 -0.005 0.000 0.953 228 D HN 0.586 nan 8.370 nan 0.000 0.514 229 C N -0.297 119.023 119.300 0.033 0.000 3.311 229 C HA 0.678 5.138 4.460 -0.000 0.000 0.325 229 C C -2.059 173.063 174.990 0.219 0.000 1.352 229 C CA -0.964 58.116 59.018 0.102 0.000 1.308 229 C CB 0.923 28.792 27.740 0.215 0.000 1.619 229 C HN 0.056 nan 8.230 nan 0.000 0.469 230 F N 3.617 123.552 119.950 -0.025 0.000 2.569 230 F HA 0.874 5.401 4.527 -0.000 0.000 0.312 230 F C -1.151 174.484 175.800 -0.275 0.000 1.109 230 F CA -1.025 56.912 58.000 -0.105 0.000 0.919 230 F CB 1.240 40.072 39.000 -0.280 0.000 1.211 230 F HN 0.576 nan 8.300 nan 0.000 0.446 231 I N 5.600 125.450 120.570 -1.200 0.000 2.619 231 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 231 I C -1.452 173.762 176.117 -1.507 0.000 1.100 231 I CA -0.874 59.687 61.300 -1.232 0.000 1.043 231 I CB 2.049 39.450 38.000 -0.999 0.000 1.239 231 I HN 0.748 nan 8.210 nan 0.000 0.420 232 C N 6.461 124.941 119.300 -1.366 0.000 2.381 232 C HA 0.681 5.141 4.460 -0.000 0.000 0.328 232 C C -0.284 174.386 174.990 -0.533 0.000 1.190 232 C CA -0.380 58.026 59.018 -1.020 0.000 1.369 232 C CB -0.389 26.620 27.740 -1.219 0.000 2.029 232 C HN 0.901 nan 8.230 nan 0.000 0.448 233 C N 6.273 125.388 119.300 -0.309 0.000 2.355 233 C HA 0.680 5.140 4.460 -0.000 0.000 0.332 233 C C -0.153 174.805 174.990 -0.053 0.000 1.255 233 C CA -0.518 58.446 59.018 -0.090 0.000 1.792 233 C CB 0.062 27.768 27.740 -0.057 0.000 2.300 233 C HN 0.805 nan 8.230 nan 0.000 0.515 234 I N 3.671 124.252 120.570 0.018 0.000 2.439 234 I HA 0.379 4.549 4.170 -0.000 0.000 0.285 234 I C -0.820 175.320 176.117 0.039 0.000 1.021 234 I CA -0.227 61.088 61.300 0.025 0.000 1.091 234 I CB 1.105 39.134 38.000 0.049 0.000 1.242 234 I HN 0.447 nan 8.210 nan 0.000 0.439 235 L N 5.935 127.175 121.223 0.028 0.000 2.294 235 L HA 0.694 5.034 4.340 -0.000 0.000 0.283 235 L C -0.036 176.870 176.870 0.061 0.000 1.015 235 L CA -0.136 54.721 54.840 0.028 0.000 0.831 235 L CB 1.405 43.468 42.059 0.005 0.000 1.217 235 L HN 0.648 nan 8.230 nan 0.000 0.420 236 S N 0.619 116.359 115.700 0.068 0.000 2.671 236 S HA 0.431 4.901 4.470 -0.000 0.000 0.270 236 S C -1.282 173.332 174.600 0.022 0.000 1.166 236 S CA -0.717 57.572 58.200 0.148 0.000 0.868 236 S CB 1.164 64.525 63.200 0.268 0.000 1.190 236 S HN 0.604 nan 8.310 nan 0.000 0.494 237 H N -0.072 119.023 119.070 0.041 0.000 2.508 237 H HA 0.708 5.264 4.556 -0.000 0.000 0.358 237 H C 0.625 176.055 175.328 0.170 0.000 1.212 237 H CA 0.781 56.785 56.048 -0.073 0.000 1.356 237 H CB 1.107 30.624 29.762 -0.409 0.000 1.525 237 H HN 0.944 nan 8.280 nan 0.000 0.578 238 G N 0.257 109.266 108.800 0.348 0.000 2.559 238 G HA2 0.333 4.293 3.960 -0.000 0.000 0.291 238 G HA3 0.333 4.293 3.960 -0.000 0.000 0.291 238 G C -1.388 173.568 174.900 0.092 0.000 1.424 238 G CA -0.363 44.827 45.100 0.149 0.000 0.786 238 G HN 0.534 nan 8.290 nan 0.000 0.485 239 D N -0.914 119.431 120.400 -0.092 0.000 2.798 239 D HA 0.336 4.976 4.640 -0.000 0.000 0.308 239 D C -0.452 175.807 176.300 -0.069 0.000 1.187 239 D CA -0.659 53.313 54.000 -0.047 0.000 1.033 239 D CB 1.469 42.241 40.800 -0.047 0.000 1.445 239 D HN 0.313 nan 8.370 nan 0.000 0.550 240 K N 0.463 120.834 120.400 -0.048 0.000 2.405 240 K HA 0.284 4.604 4.320 -0.000 0.000 0.273 240 K C 0.905 177.473 176.600 -0.052 0.000 1.116 240 K CA 1.137 57.399 56.287 -0.041 0.000 1.155 240 K CB -0.429 32.053 32.500 -0.031 0.000 0.858 240 K HN 0.634 nan 8.250 nan 0.000 0.477 241 G N 2.493 111.268 108.800 -0.042 0.000 2.196 241 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.268 241 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.268 241 G C 0.181 175.053 174.900 -0.046 0.000 0.975 241 G CA 1.047 46.126 45.100 -0.035 0.000 0.648 241 G HN 0.668 nan 8.290 nan 0.000 0.538 242 I N -2.764 117.750 120.570 -0.093 0.000 3.170 242 I HA 0.928 5.098 4.170 -0.000 0.000 0.312 242 I C -0.361 175.659 176.117 -0.163 0.000 1.085 242 I CA -2.482 58.735 61.300 -0.138 0.000 0.999 242 I CB 1.495 39.364 38.000 -0.218 0.000 1.233 242 I HN -0.074 nan 8.210 nan 0.000 0.467 243 I N 2.119 122.592 120.570 -0.161 0.000 2.569 243 I HA 0.468 4.638 4.170 -0.000 0.000 0.296 243 I C -1.304 174.748 176.117 -0.107 0.000 1.028 243 I CA -0.457 60.794 61.300 -0.083 0.000 1.082 243 I CB 1.754 39.744 38.000 -0.018 0.000 1.264 243 I HN 0.408 nan 8.210 nan 0.000 0.429 244 Y N 3.913 124.278 120.300 0.109 0.000 2.313 244 Y HA 0.600 5.150 4.550 -0.000 0.000 0.332 244 Y C 0.935 176.970 175.900 0.224 0.000 1.071 244 Y CA -0.409 57.788 58.100 0.163 0.000 1.169 244 Y CB 1.426 40.003 38.460 0.195 0.000 1.192 244 Y HN 0.631 nan 8.280 nan 0.000 0.487 245 G N 0.936 109.947 108.800 0.351 0.000 2.444 245 G HA2 0.135 4.095 3.960 -0.000 0.000 0.268 245 G HA3 0.135 4.095 3.960 -0.000 0.000 0.268 245 G C 0.958 175.974 174.900 0.193 0.000 1.203 245 G CA -0.339 44.873 45.100 0.187 0.000 0.835 245 G HN 0.707 nan 8.290 nan 0.000 0.543 246 T N -0.079 114.427 114.554 -0.080 0.000 2.918 246 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 246 T C 1.641 176.255 174.700 -0.143 0.000 1.104 246 T CA 2.017 63.850 62.100 -0.445 0.000 1.114 246 T CB -0.261 68.332 68.868 -0.459 0.000 0.855 246 T HN 0.716 nan 8.240 nan 0.000 0.518 247 D N -0.805 119.599 120.400 0.007 0.000 2.363 247 D HA 0.315 4.955 4.640 -0.000 0.000 0.214 247 D C 1.056 177.416 176.300 0.100 0.000 1.093 247 D CA 0.555 54.581 54.000 0.044 0.000 0.837 247 D CB -0.225 40.596 40.800 0.036 0.000 0.948 247 D HN 0.527 nan 8.370 nan 0.000 0.507 255 E N 0.603 120.872 120.200 0.116 0.000 2.216 255 E HA 0.738 5.088 4.350 -0.000 0.000 0.279 255 E C -0.899 175.697 176.600 -0.006 0.000 0.997 255 E CA -0.572 55.817 56.400 -0.018 0.000 0.817 255 E CB 1.614 31.271 29.700 -0.073 0.000 1.096 255 E HN 0.496 nan 8.360 nan 0.000 0.393 256 A N 4.672 127.451 122.820 -0.069 0.000 2.340 256 A HA 0.478 4.798 4.320 -0.000 0.000 0.297 256 A C -2.578 174.994 177.584 -0.019 0.000 1.195 256 A CA -1.752 50.255 52.037 -0.050 0.000 0.769 256 A CB 0.835 19.700 19.000 -0.225 0.000 1.163 256 A HN 0.341 nan 8.150 nan 0.000 0.472 257 P HA 0.149 nan 4.420 nan 0.000 0.267 257 P C 0.948 178.289 177.300 0.068 0.000 1.209 257 P CA -0.066 63.070 63.100 0.061 0.000 0.763 257 P CB 0.515 32.283 31.700 0.112 0.000 0.816 258 I N 2.108 122.700 120.570 0.036 0.000 2.423 258 I HA -0.297 3.873 4.170 -0.000 0.000 0.254 258 I C 1.864 177.997 176.117 0.026 0.000 1.151 258 I CA 1.588 62.897 61.300 0.015 0.000 1.421 258 I CB -0.446 37.553 38.000 -0.003 0.000 1.079 258 I HN 0.436 nan 8.210 nan 0.000 0.431 259 Y N 2.138 122.410 120.300 -0.047 0.000 2.200 259 Y HA -0.229 4.321 4.550 -0.000 0.000 0.290 259 Y C 2.533 178.424 175.900 -0.015 0.000 1.137 259 Y CA 1.505 59.574 58.100 -0.051 0.000 1.163 259 Y CB -0.177 38.262 38.460 -0.034 0.000 0.988 259 Y HN 0.133 nan 8.280 nan 0.000 0.518 260 E N 0.252 120.468 120.200 0.025 0.000 2.118 260 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 260 E C 2.293 178.923 176.600 0.051 0.000 0.992 260 E CA 1.496 57.908 56.400 0.020 0.000 0.804 260 E CB -0.422 29.408 29.700 0.216 0.000 0.741 260 E HN 0.532 nan 8.360 nan 0.000 0.458 261 L N 0.596 121.862 121.223 0.071 0.000 2.007 261 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 261 L C 2.894 179.807 176.870 0.072 0.000 1.073 261 L CA 1.865 56.785 54.840 0.135 0.000 0.744 261 L CB -1.315 40.810 42.059 0.110 0.000 0.898 261 L HN 0.203 nan 8.230 nan 0.000 0.435 262 T N -2.865 111.513 114.554 -0.294 0.000 2.915 262 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 262 T C 1.911 176.505 174.700 -0.177 0.000 1.071 262 T CA 1.133 62.899 62.100 -0.557 0.000 1.132 262 T CB -0.478 67.900 68.868 -0.816 0.000 0.878 262 T HN 0.412 nan 8.240 nan 0.000 0.479 263 S N 0.684 116.201 115.700 -0.304 0.000 2.555 263 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 263 S C 1.959 176.452 174.600 -0.178 0.000 0.978 263 S CA 0.005 58.003 58.200 -0.336 0.000 0.934 263 S CB -0.451 62.342 63.200 -0.677 0.000 0.766 263 S HN 0.377 nan 8.310 nan 0.000 0.533 264 Q N 0.246 119.986 119.800 -0.100 0.000 2.291 264 Q HA 0.121 4.461 4.340 -0.000 0.000 0.205 264 Q C 0.062 175.691 176.000 -0.617 0.000 0.970 264 Q CA 0.882 56.487 55.803 -0.331 0.000 0.876 264 Q CB -0.283 28.236 28.738 -0.364 0.000 0.935 264 Q HN 0.788 nan 8.270 nan 0.000 0.455 265 F N 0.353 120.304 119.950 0.001 0.000 2.855 265 F HA 0.141 4.668 4.527 -0.000 0.000 0.317 265 F C 1.179 176.963 175.800 -0.028 0.000 1.169 265 F CA -0.624 57.367 58.000 -0.016 0.000 1.299 265 F CB -0.247 38.784 39.000 0.052 0.000 0.962 265 F HN -0.188 nan 8.300 nan 0.000 0.506 266 T N -2.373 112.202 114.554 0.036 0.000 2.652 266 T HA 0.227 4.577 4.350 -0.000 0.000 0.345 266 T C 1.790 176.499 174.700 0.015 0.000 1.051 266 T CA 0.167 62.280 62.100 0.022 0.000 1.021 266 T CB 0.466 69.322 68.868 -0.020 0.000 1.141 266 T HN 0.257 nan 8.240 nan 0.000 0.518 267 G N -0.361 108.448 108.800 0.014 0.000 2.402 267 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.216 267 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.216 267 G C 1.560 176.457 174.900 -0.005 0.000 1.162 267 G CA 0.686 45.793 45.100 0.012 0.000 0.777 267 G HN 0.658 nan 8.290 nan 0.000 0.539 268 L N 0.067 121.282 121.223 -0.015 0.000 1.988 268 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 268 L C 2.910 179.753 176.870 -0.046 0.000 1.071 268 L CA 1.116 55.941 54.840 -0.025 0.000 0.744 268 L CB -0.530 41.513 42.059 -0.027 0.000 0.893 268 L HN 0.032 nan 8.230 nan 0.000 0.433 269 K N -0.335 120.023 120.400 -0.070 0.000 2.173 269 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 269 K C 0.796 177.322 176.600 -0.124 0.000 1.046 269 K CA 1.180 57.397 56.287 -0.117 0.000 0.929 269 K CB -0.418 31.981 32.500 -0.168 0.000 0.720 269 K HN 0.422 nan 8.250 nan 0.000 0.453 270 C N 0.646 119.898 119.300 -0.079 0.000 3.319 270 C HA 0.321 4.781 4.460 -0.000 0.000 0.258 270 C C -2.166 172.821 174.990 -0.004 0.000 1.068 270 C CA -1.492 57.496 59.018 -0.050 0.000 1.193 270 C CB 0.477 28.168 27.740 -0.082 0.000 1.770 270 C HN 0.097 nan 8.230 nan 0.000 0.604 271 P HA -0.130 nan 4.420 nan 0.000 0.218 271 P C 1.623 178.944 177.300 0.036 0.000 1.146 271 P CA 1.755 64.865 63.100 0.016 0.000 0.820 271 P CB 0.178 31.885 31.700 0.011 0.000 0.778 272 S N -1.070 114.667 115.700 0.062 0.000 2.442 272 S HA -0.069 4.401 4.470 -0.000 0.000 0.236 272 S C 1.625 176.279 174.600 0.091 0.000 1.007 272 S CA 0.939 59.200 58.200 0.102 0.000 0.965 272 S CB -0.834 62.477 63.200 0.184 0.000 0.773 272 S HN 0.202 nan 8.310 nan 0.000 0.504 273 L N 0.732 121.974 121.223 0.032 0.000 2.616 273 L HA 0.347 4.687 4.340 -0.000 0.000 0.229 273 L C 1.064 177.938 176.870 0.007 0.000 1.110 273 L CA -0.313 54.518 54.840 -0.014 0.000 0.884 273 L CB -0.331 41.658 42.059 -0.116 0.000 1.115 273 L HN 0.205 nan 8.230 nan 0.000 0.481 274 A N 0.698 123.532 122.820 0.023 0.000 2.583 274 A HA 0.265 4.585 4.320 -0.000 0.000 0.249 274 A C 1.476 179.084 177.584 0.040 0.000 1.035 274 A CA 0.976 53.032 52.037 0.031 0.000 0.777 274 A CB -0.628 18.391 19.000 0.032 0.000 0.942 274 A HN 0.662 nan 8.150 nan 0.000 0.516 275 G N 1.983 110.813 108.800 0.050 0.000 2.143 275 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.249 275 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.249 275 G C 0.042 174.973 174.900 0.052 0.000 0.981 275 G CA 0.794 45.944 45.100 0.084 0.000 0.665 275 G HN 0.923 nan 8.290 nan 0.000 0.528 276 K N 1.014 121.389 120.400 -0.042 0.000 2.324 276 K HA 0.491 4.811 4.320 -0.000 0.000 0.253 276 K C -2.541 173.886 176.600 -0.289 0.000 0.932 276 K CA -2.203 53.986 56.287 -0.163 0.000 0.799 276 K CB 2.789 35.253 32.500 -0.060 0.000 1.154 276 K HN -0.012 nan 8.250 nan 0.000 0.425 277 P HA -0.064 nan 4.420 nan 0.000 0.260 277 P C -1.233 175.966 177.300 -0.168 0.000 1.185 277 P CA 0.240 63.056 63.100 -0.472 0.000 0.763 277 P CB 0.361 31.724 31.700 -0.560 0.000 0.776 278 K N 2.785 123.139 120.400 -0.077 0.000 2.464 278 K HA 0.403 4.723 4.320 -0.000 0.000 0.252 278 K C -0.566 176.019 176.600 -0.024 0.000 1.000 278 K CA -0.852 55.445 56.287 0.017 0.000 0.951 278 K CB 1.477 34.077 32.500 0.167 0.000 1.183 278 K HN 0.207 nan 8.250 nan 0.000 0.445 279 V N 4.167 123.921 119.914 -0.267 0.000 2.394 279 V HA 0.430 4.550 4.120 -0.000 0.000 0.282 279 V C -0.660 175.073 176.094 -0.602 0.000 1.031 279 V CA -0.644 61.418 62.300 -0.397 0.000 0.881 279 V CB 0.354 31.850 31.823 -0.544 0.000 0.982 279 V HN 0.489 nan 8.190 nan 0.000 0.451 280 F N 4.450 124.049 119.950 -0.585 0.000 2.477 280 F HA 0.645 5.172 4.527 0.000 0.000 0.335 280 F C -0.480 175.010 175.800 -0.517 0.000 1.130 280 F CA -0.838 56.877 58.000 -0.476 0.000 0.948 280 F CB 1.595 40.440 39.000 -0.258 0.000 1.154 280 F HN 0.276 nan 8.300 nan 0.000 0.439 281 F N 4.469 124.414 119.950 -0.010 0.000 2.388 281 F HA 0.554 5.081 4.527 -0.000 0.000 0.358 281 F C -0.038 175.770 175.800 0.013 0.000 1.122 281 F CA -0.936 57.060 58.000 -0.005 0.000 1.056 281 F CB 1.161 40.133 39.000 -0.046 0.000 1.155 281 F HN 0.199 nan 8.300 nan 0.000 0.461 282 I N 3.474 124.163 120.570 0.197 0.000 2.382 282 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 282 I C -0.769 175.409 176.117 0.101 0.000 1.002 282 I CA -0.905 60.470 61.300 0.124 0.000 1.135 282 I CB 1.812 39.864 38.000 0.087 0.000 1.288 282 I HN 0.419 nan 8.210 nan 0.000 0.448 283 Q N 6.887 126.732 119.800 0.076 0.000 2.425 283 Q HA 0.798 5.138 4.340 -0.000 0.000 0.254 283 Q C -1.330 174.693 176.000 0.039 0.000 1.032 283 Q CA -0.332 55.501 55.803 0.050 0.000 0.798 283 Q CB 1.432 30.189 28.738 0.031 0.000 1.210 283 Q HN 0.783 nan 8.270 nan 0.000 0.491 284 A N 1.970 124.815 122.820 0.040 0.000 2.483 284 A HA 0.626 4.946 4.320 -0.000 0.000 0.294 284 A C -1.055 176.555 177.584 0.043 0.000 1.077 284 A CA -0.689 51.377 52.037 0.048 0.000 0.633 284 A CB 0.450 19.490 19.000 0.067 0.000 1.318 284 A HN 0.674 nan 8.150 nan 0.000 0.455 285 C N 0.023 119.359 119.300 0.060 0.000 2.443 285 C HA 0.624 5.084 4.460 -0.000 0.000 0.369 285 C C 0.802 175.802 174.990 0.016 0.000 1.241 285 C CA -0.103 58.930 59.018 0.025 0.000 2.413 285 C CB 0.981 28.730 27.740 0.014 0.000 2.451 285 C HN 0.740 nan 8.230 nan 0.000 0.595 286 Q N 0.618 120.413 119.800 -0.008 0.000 2.112 286 Q HA 0.347 4.687 4.340 -0.000 0.000 0.222 286 Q C 0.264 176.250 176.000 -0.023 0.000 0.798 286 Q CA 0.194 55.988 55.803 -0.015 0.000 1.060 286 Q CB 1.071 29.802 28.738 -0.012 0.000 1.184 286 Q HN 1.111 nan 8.270 nan 0.000 0.475 287 G N 0.752 109.535 108.800 -0.029 0.000 2.336 287 G HA2 0.029 3.989 3.960 -0.000 0.000 0.300 287 G HA3 0.029 3.989 3.960 -0.000 0.000 0.300 287 G C -1.012 173.842 174.900 -0.078 0.000 1.375 287 G CA -0.307 44.770 45.100 -0.038 0.000 0.885 287 G HN 0.063 nan 8.290 nan 0.000 0.599 288 D N -0.549 119.800 120.400 -0.085 0.000 2.368 288 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 288 D C 0.035 176.219 176.300 -0.192 0.000 1.112 288 D CA -0.273 53.641 54.000 -0.142 0.000 0.834 288 D CB 0.116 40.864 40.800 -0.086 0.000 0.953 288 D HN 0.156 nan 8.370 nan 0.000 0.505 289 N N 0.507 119.125 118.700 -0.137 0.000 2.515 289 N HA 0.192 4.932 4.740 -0.000 0.000 0.279 289 N C -0.973 174.449 175.510 -0.147 0.000 1.164 289 N CA -0.233 52.772 53.050 -0.075 0.000 0.982 289 N CB 0.456 38.941 38.487 -0.003 0.000 1.170 289 N HN 0.080 nan 8.380 nan 0.000 0.474 290 Y N 0.180 120.482 120.300 0.003 0.000 2.328 290 Y HA 0.176 4.726 4.550 -0.000 0.000 0.337 290 Y C 0.592 176.495 175.900 0.004 0.000 1.008 290 Y CA -0.747 57.355 58.100 0.004 0.000 1.129 290 Y CB 1.125 39.586 38.460 0.002 0.000 1.185 290 Y HN 0.363 nan 8.280 nan 0.000 0.476 291 Q N 4.031 123.915 119.800 0.139 0.000 2.271 291 Q HA 0.129 4.469 4.340 -0.000 0.000 0.273 291 Q C -0.893 175.164 176.000 0.095 0.000 1.051 291 Q CA 0.060 55.915 55.803 0.087 0.000 0.901 291 Q CB 0.365 29.137 28.738 0.057 0.000 1.174 291 Q HN 0.501 nan 8.270 nan 0.000 0.385 292 K N 2.204 122.646 120.400 0.069 0.000 2.154 292 K HA 0.538 4.858 4.320 -0.000 0.000 0.264 292 K C 0.141 176.761 176.600 0.034 0.000 1.008 292 K CA -0.178 56.138 56.287 0.048 0.000 0.937 292 K CB 0.890 33.411 32.500 0.035 0.000 1.002 292 K HN 0.766 nan 8.250 nan 0.000 0.469 293 G N 1.310 110.124 108.800 0.023 0.000 2.410 293 G HA2 0.614 4.574 3.960 -0.000 0.000 0.330 293 G HA3 0.614 4.574 3.960 -0.000 0.000 0.330 293 G C -0.548 174.359 174.900 0.012 0.000 1.142 293 G CA -0.811 44.300 45.100 0.018 0.000 0.902 293 G HN 0.681 nan 8.290 nan 0.000 0.491 294 I N -0.293 120.283 120.570 0.011 0.000 2.647 294 I HA 0.642 4.812 4.170 -0.000 0.000 0.295 294 I C -2.233 173.888 176.117 0.006 0.000 1.078 294 I CA -2.326 58.979 61.300 0.008 0.000 1.048 294 I CB 2.508 40.513 38.000 0.009 0.000 1.239 294 I HN 0.343 nan 8.210 nan 0.000 0.421 295 P HA 0.500 nan 4.420 nan 0.000 0.278 295 P C -0.583 176.719 177.300 0.004 0.000 1.238 295 P CA -0.125 62.977 63.100 0.003 0.000 0.794 295 P CB 1.975 33.676 31.700 0.002 0.000 0.955 296 V N -1.678 118.238 119.914 0.003 0.000 3.121 296 V HA 0.624 4.744 4.120 -0.000 0.000 0.308 296 V C -1.011 175.085 176.094 0.003 0.000 1.492 296 V CA -1.035 61.267 62.300 0.003 0.000 1.034 296 V CB 1.462 33.288 31.823 0.004 0.000 1.066 296 V HN 0.557 nan 8.190 nan 0.000 0.472 297 E N 0.212 120.414 120.200 0.003 0.000 2.191 297 E HA 0.539 4.889 4.350 -0.000 0.000 0.274 297 E C -0.254 176.347 176.600 0.002 0.000 0.948 297 E CA -0.309 56.093 56.400 0.002 0.000 0.802 297 E CB 1.570 31.271 29.700 0.002 0.000 1.137 297 E HN 0.879 nan 8.360 nan 0.000 0.397 298 T N 5.093 119.648 114.554 0.002 0.000 2.419 298 T HA -0.102 4.248 4.350 -0.000 0.000 0.229 298 T C -0.197 174.504 174.700 0.002 0.000 1.095 298 T CA 0.578 62.679 62.100 0.002 0.000 1.402 298 T CB -0.488 68.381 68.868 0.001 0.000 1.078 298 T HN 0.378 nan 8.240 nan 0.000 0.485 299 D N 0.000 120.401 120.400 0.002 0.000 6.856 299 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 299 D CA 0.000 54.002 54.000 0.003 0.000 0.868 299 D CB 0.000 40.802 40.800 0.003 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683