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_G 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 1.902 122.293 120.400 -0.014 0.000 2.210 150 D HA 0.303 4.943 4.640 0.000 0.000 0.249 150 D C -0.041 176.237 176.300 -0.037 0.000 1.078 150 D CA -0.303 53.682 54.000 -0.025 0.000 0.875 150 D CB 1.349 42.135 40.800 -0.023 0.000 1.175 150 D HN 0.015 nan 8.370 nan 0.000 0.440 151 K N 0.758 121.124 120.400 -0.056 0.000 2.414 151 K HA 0.283 4.603 4.320 0.000 0.000 0.272 151 K C -0.138 176.392 176.600 -0.118 0.000 0.993 151 K CA -0.236 56.003 56.287 -0.080 0.000 0.964 151 K CB 0.885 33.324 32.500 -0.102 0.000 0.925 151 K HN 0.188 nan 8.250 nan 0.000 0.487 152 V N 2.488 122.338 119.914 -0.107 0.000 2.925 152 V HA 0.189 4.309 4.120 0.000 0.000 0.311 152 V C -1.050 175.005 176.094 -0.064 0.000 1.104 152 V CA -1.078 61.162 62.300 -0.101 0.000 0.954 152 V CB 1.560 33.378 31.823 -0.007 0.000 1.022 152 V HN 0.512 nan 8.190 nan 0.000 0.427 153 Y N 2.012 122.339 120.300 0.045 0.000 2.465 153 Y HA 0.233 4.783 4.550 0.000 0.000 0.331 153 Y C 0.797 176.727 175.900 0.051 0.000 1.102 153 Y CA 0.096 58.225 58.100 0.050 0.000 1.358 153 Y CB 0.430 38.927 38.460 0.061 0.000 1.213 153 Y HN 0.640 nan 8.280 nan 0.000 0.525 154 Q N 3.486 123.422 119.800 0.227 0.000 2.330 154 Q HA 0.140 4.480 4.340 0.000 0.000 0.279 154 Q C -0.758 175.314 176.000 0.121 0.000 1.024 154 Q CA 0.236 56.119 55.803 0.133 0.000 0.900 154 Q CB 0.363 29.160 28.738 0.099 0.000 1.221 154 Q HN 0.613 nan 8.270 nan 0.000 0.396 155 M N 4.953 124.609 119.600 0.093 0.000 3.600 155 M HA 0.117 4.597 4.480 0.000 0.000 0.397 155 M C -0.378 175.951 176.300 0.048 0.000 1.860 155 M CA -0.060 55.287 55.300 0.077 0.000 0.514 155 M CB 0.772 33.447 32.600 0.125 0.000 1.473 155 M HN 0.713 nan 8.290 nan 0.000 0.485 156 K N -0.980 119.431 120.400 0.018 0.000 2.344 156 K HA 0.214 4.534 4.320 0.000 0.000 0.200 156 K C 1.054 177.629 176.600 -0.042 0.000 1.132 156 K CA 0.316 56.602 56.287 -0.002 0.000 0.935 156 K CB -0.043 32.458 32.500 0.001 0.000 1.089 156 K HN 0.234 nan 8.250 nan 0.000 0.496 161 P HA 0.283 nan 4.420 nan 0.000 0.274 161 P C -0.036 177.071 177.300 -0.322 0.000 1.352 161 P CA -0.126 62.858 63.100 -0.193 0.000 0.947 161 P CB 1.030 32.609 31.700 -0.202 0.000 1.437 162 R N -1.609 118.690 120.500 -0.336 0.000 1.242 162 R HA -0.161 4.179 4.340 0.000 0.000 0.031 162 R C 0.888 176.887 176.300 -0.503 0.000 0.958 162 R CA 2.133 57.913 56.100 -0.532 0.000 1.982 162 R CB -2.323 27.308 30.300 -1.115 0.000 0.179 162 R HN 0.466 nan 8.270 nan 0.000 0.729 163 G N -2.137 106.335 108.800 -0.546 0.000 2.321 163 G HA2 0.393 4.353 3.960 0.000 0.000 0.298 163 G HA3 0.393 4.353 3.960 0.000 0.000 0.298 163 G C -1.420 173.391 174.900 -0.149 0.000 1.385 163 G CA -0.462 44.493 45.100 -0.242 0.000 0.856 163 G HN 0.053 nan 8.290 nan 0.000 0.584 164 Y N -1.117 119.367 120.300 0.307 0.000 2.300 164 Y HA 0.543 5.093 4.550 0.000 0.000 0.328 164 Y C 0.990 176.927 175.900 0.061 0.000 1.270 164 Y CA -0.222 58.023 58.100 0.242 0.000 1.352 164 Y CB 1.657 40.323 38.460 0.345 0.000 1.286 164 Y HN 0.613 nan 8.280 nan 0.000 0.536 165 C N 5.447 124.794 119.300 0.078 0.000 2.801 165 C HA 0.517 4.977 4.460 0.000 0.000 0.296 165 C C -0.441 174.385 174.990 -0.274 0.000 1.054 165 C CA -1.055 57.804 59.018 -0.265 0.000 1.442 165 C CB -1.803 25.776 27.740 -0.269 0.000 1.860 165 C HN 0.761 nan 8.230 nan 0.000 0.459 166 L N 4.317 125.281 121.223 -0.432 0.000 2.476 166 L HA 0.450 4.790 4.340 0.000 0.000 0.264 166 L C 0.173 176.901 176.870 -0.238 0.000 1.224 166 L CA 0.155 54.809 54.840 -0.311 0.000 0.821 166 L CB 0.428 42.258 42.059 -0.382 0.000 1.101 166 L HN 0.518 nan 8.230 nan 0.000 0.488 167 I N 2.627 123.127 120.570 -0.117 0.000 2.605 167 I HA 0.152 4.322 4.170 0.000 0.000 0.276 167 I C -0.841 175.231 176.117 -0.075 0.000 1.161 167 I CA -0.409 60.828 61.300 -0.106 0.000 1.064 167 I CB 1.674 39.618 38.000 -0.095 0.000 1.238 167 I HN 0.312 nan 8.210 nan 0.000 0.487 168 I N 4.580 125.113 120.570 -0.063 0.000 2.363 168 I HA 0.145 4.315 4.170 0.000 0.000 0.292 168 I C 0.455 176.545 176.117 -0.045 0.000 1.075 168 I CA 0.175 61.450 61.300 -0.041 0.000 1.333 168 I CB 0.188 38.167 38.000 -0.035 0.000 1.415 168 I HN 0.503 nan 8.210 nan 0.000 0.502 169 N N 6.799 125.449 118.700 -0.082 0.000 2.546 169 N HA 0.171 4.912 4.740 0.000 0.000 0.238 169 N C -0.893 174.639 175.510 0.038 0.000 0.984 169 N CA -0.335 52.696 53.050 -0.031 0.000 0.935 169 N CB 0.535 38.991 38.487 -0.052 0.000 1.122 169 N HN 0.353 nan 8.380 nan 0.000 0.510 170 N N 1.757 120.491 118.700 0.058 0.000 2.425 170 N HA 0.147 4.887 4.740 0.000 0.000 0.268 170 N C 0.338 175.944 175.510 0.160 0.000 0.991 170 N CA -0.246 52.824 53.050 0.034 0.000 0.931 170 N CB 1.440 39.955 38.487 0.046 0.000 1.130 170 N HN 0.697 nan 8.380 nan 0.000 0.493 171 H N 1.845 120.902 119.070 -0.022 0.000 2.143 171 H HA 0.245 4.801 4.556 0.000 0.000 0.238 171 H C -0.137 175.272 175.328 0.136 0.000 0.914 171 H CA 0.221 56.317 56.048 0.080 0.000 1.154 171 H CB 0.043 29.822 29.762 0.028 0.000 1.359 171 H HN 0.423 nan 8.280 nan 0.000 0.493 172 N N 1.104 119.701 118.700 -0.171 0.000 2.466 172 N HA 0.008 4.748 4.740 0.000 0.000 0.263 172 N C -1.298 174.070 175.510 -0.237 0.000 1.178 172 N CA -0.108 52.831 53.050 -0.185 0.000 0.983 172 N CB -0.714 37.788 38.487 0.024 0.000 1.331 172 N HN 0.256 nan 8.380 nan 0.000 0.500 173 F N 1.745 121.642 119.950 -0.088 0.000 2.913 173 F HA 0.279 4.806 4.527 0.000 0.000 0.293 173 F C 1.243 177.030 175.800 -0.022 0.000 1.223 173 F CA -0.571 57.416 58.000 -0.022 0.000 1.393 173 F CB -0.562 38.454 39.000 0.027 0.000 1.102 173 F HN 0.417 nan 8.300 nan 0.000 0.524 174 A N 0.539 123.380 122.820 0.035 0.000 2.541 174 A HA 0.153 4.473 4.320 0.000 0.000 0.293 174 A C 1.737 179.339 177.584 0.030 0.000 1.307 174 A CA 0.531 52.589 52.037 0.035 0.000 0.978 174 A CB -0.387 18.623 19.000 0.016 0.000 1.111 174 A HN 0.525 nan 8.150 nan 0.000 0.535 175 S N 2.998 118.668 115.700 -0.050 0.000 2.547 175 S HA -0.116 4.355 4.470 0.000 0.000 0.255 175 S C 0.732 175.278 174.600 -0.091 0.000 0.977 175 S CA 0.550 58.717 58.200 -0.056 0.000 0.960 175 S CB -0.676 62.491 63.200 -0.054 0.000 0.746 175 S HN 0.504 nan 8.310 nan 0.000 0.532 176 I N 4.020 124.511 120.570 -0.131 0.000 2.421 176 I HA 0.187 4.357 4.170 0.000 0.000 0.291 176 I C 1.011 177.062 176.117 -0.110 0.000 1.089 176 I CA -0.071 61.093 61.300 -0.227 0.000 1.354 176 I CB -0.288 37.503 38.000 -0.349 0.000 1.413 176 I HN 0.382 nan 8.210 nan 0.000 0.513 177 R N 4.517 124.973 120.500 -0.072 0.000 2.637 177 R HA 0.288 4.628 4.340 0.000 0.000 0.269 177 R C -0.454 175.909 176.300 0.105 0.000 1.089 177 R CA -0.889 55.227 56.100 0.026 0.000 1.177 177 R CB 0.742 31.055 30.300 0.021 0.000 1.091 177 R HN 0.404 nan 8.270 nan 0.000 0.540 178 D N 1.359 121.794 120.400 0.058 0.000 2.345 178 D HA 0.045 4.685 4.640 0.000 0.000 0.247 178 D C 0.158 176.447 176.300 -0.019 0.000 1.108 178 D CA 0.033 54.025 54.000 -0.013 0.000 0.894 178 D CB 0.780 41.439 40.800 -0.236 0.000 1.203 178 D HN 0.238 nan 8.370 nan 0.000 0.430 179 R N 1.950 122.424 120.500 -0.043 0.000 4.576 179 R HA 0.073 4.413 4.340 0.000 0.000 0.185 179 R C -0.122 176.297 176.300 0.199 0.000 1.837 179 R CA -0.147 55.950 56.100 -0.007 0.000 1.520 179 R CB -0.866 29.370 30.300 -0.106 0.000 1.403 179 R HN 0.266 nan 8.270 nan 0.000 0.831 180 N N 0.658 119.510 118.700 0.252 0.000 2.414 180 N HA -0.020 4.720 4.740 0.000 0.000 0.268 180 N C 0.991 176.658 175.510 0.262 0.000 1.286 180 N CA 0.559 53.838 53.050 0.380 0.000 0.896 180 N CB 0.637 39.278 38.487 0.257 0.000 1.093 180 N HN 0.656 nan 8.380 nan 0.000 0.480 181 G N 1.268 110.281 108.800 0.355 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 1.117 176.071 174.900 0.090 0.000 1.004 181 G CA 0.171 45.416 45.100 0.243 0.000 0.696 181 G HN 0.514 nan 8.290 nan 0.000 0.478 182 T N 1.436 115.900 114.554 -0.150 0.000 2.649 182 T HA -0.250 4.100 4.350 0.000 0.000 0.268 182 T C 1.790 176.385 174.700 -0.174 0.000 1.036 182 T CA 2.466 64.444 62.100 -0.204 0.000 1.157 182 T CB -0.686 68.021 68.868 -0.267 0.000 0.861 182 T HN 0.745 nan 8.240 nan 0.000 0.445 183 H N 1.307 120.395 119.070 0.030 0.000 2.325 183 H HA -0.092 4.464 4.556 0.000 0.000 0.293 183 H C 2.098 177.432 175.328 0.010 0.000 1.106 183 H CA 1.281 57.334 56.048 0.008 0.000 1.247 183 H CB -0.806 28.924 29.762 -0.053 0.000 1.359 183 H HN 0.151 nan 8.280 nan 0.000 0.488 184 L N 0.846 122.153 121.223 0.140 0.000 2.083 184 L HA -0.153 4.187 4.340 0.000 0.000 0.209 184 L C 1.801 178.689 176.870 0.031 0.000 1.083 184 L CA 1.558 56.440 54.840 0.070 0.000 0.752 184 L CB -0.849 41.245 42.059 0.060 0.000 0.899 184 L HN 0.312 nan 8.230 nan 0.000 0.433 185 D N -0.368 120.042 120.400 0.015 0.000 2.078 185 D HA -0.135 4.505 4.640 0.000 0.000 0.193 185 D C 2.241 178.542 176.300 0.001 0.000 0.990 185 D CA 1.567 55.563 54.000 -0.007 0.000 0.827 185 D CB -0.149 40.641 40.800 -0.017 0.000 0.975 185 D HN 0.254 nan 8.370 nan 0.000 0.451 186 A N 0.986 123.815 122.820 0.016 0.000 1.892 186 A HA -0.147 4.174 4.320 0.000 0.000 0.218 186 A C 2.370 179.979 177.584 0.041 0.000 1.188 186 A CA 2.620 54.677 52.037 0.033 0.000 0.631 186 A CB -1.294 17.750 19.000 0.073 0.000 0.822 186 A HN 0.324 nan 8.150 nan 0.000 0.447 187 G N -0.694 108.134 108.800 0.046 0.000 2.480 187 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 187 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 187 G C 1.840 176.747 174.900 0.011 0.000 1.200 187 G CA 1.910 47.031 45.100 0.035 0.000 0.782 187 G HN 0.936 nan 8.290 nan 0.000 0.554 188 A N 0.568 123.384 122.820 -0.007 0.000 1.892 188 A HA -0.046 4.274 4.320 0.000 0.000 0.218 188 A C 2.509 180.061 177.584 -0.054 0.000 1.188 188 A CA 1.685 53.698 52.037 -0.040 0.000 0.631 188 A CB -0.596 18.372 19.000 -0.053 0.000 0.822 188 A HN 0.374 nan 8.150 nan 0.000 0.447 189 L N -0.791 120.421 121.223 -0.018 0.000 1.989 189 L HA -0.223 4.117 4.340 0.000 0.000 0.211 189 L C 2.911 179.840 176.870 0.100 0.000 1.071 189 L CA 2.031 56.901 54.840 0.050 0.000 0.749 189 L CB -1.119 40.989 42.059 0.080 0.000 0.890 189 L HN 0.431 nan 8.230 nan 0.000 0.431 190 T N -1.221 113.375 114.554 0.070 0.000 2.635 190 T HA -0.237 4.114 4.350 0.000 0.000 0.267 190 T C 1.828 176.560 174.700 0.054 0.000 1.040 190 T CA 2.117 64.263 62.100 0.076 0.000 1.156 190 T CB -0.580 68.321 68.868 0.055 0.000 0.863 190 T HN 0.379 nan 8.240 nan 0.000 0.430 191 T N 2.077 116.636 114.554 0.008 0.000 2.652 191 T HA -0.149 4.201 4.350 0.000 0.000 0.267 191 T C 2.329 176.989 174.700 -0.066 0.000 1.039 191 T CA 1.881 63.969 62.100 -0.020 0.000 1.153 191 T CB -0.958 67.888 68.868 -0.037 0.000 0.863 191 T HN 0.458 nan 8.240 nan 0.000 0.428 192 T N 1.788 116.257 114.554 -0.143 0.000 2.622 192 T HA -0.076 4.274 4.350 0.000 0.000 0.266 192 T C 1.632 176.121 174.700 -0.352 0.000 1.047 192 T CA 1.335 63.250 62.100 -0.307 0.000 1.159 192 T CB -0.632 67.932 68.868 -0.506 0.000 0.863 192 T HN 0.277 nan 8.240 nan 0.000 0.422 193 F N 1.178 121.070 119.950 -0.097 0.000 2.407 193 F HA 0.127 4.654 4.527 0.000 0.000 0.299 193 F C 2.442 178.275 175.800 0.055 0.000 1.097 193 F CA 0.264 58.212 58.000 -0.087 0.000 1.422 193 F CB -0.394 38.485 39.000 -0.203 0.000 1.067 193 F HN 0.222 nan 8.300 nan 0.000 0.539 194 E N 0.536 120.835 120.200 0.164 0.000 2.028 194 E HA -0.207 4.143 4.350 0.000 0.000 0.191 194 E C 1.934 178.573 176.600 0.066 0.000 0.988 194 E CA 1.353 57.837 56.400 0.140 0.000 0.799 194 E CB -0.052 29.700 29.700 0.088 0.000 0.755 194 E HN 0.442 nan 8.360 nan 0.000 0.447 195 E N 0.108 120.293 120.200 -0.025 0.000 2.267 195 E HA -0.171 4.179 4.350 0.000 0.000 0.197 195 E C 1.668 178.092 176.600 -0.292 0.000 0.998 195 E CA 0.590 56.916 56.400 -0.124 0.000 0.830 195 E CB 0.003 29.630 29.700 -0.123 0.000 0.751 195 E HN 0.335 nan 8.360 nan 0.000 0.491 196 L N 0.405 121.546 121.223 -0.137 0.000 2.611 196 L HA 0.063 4.403 4.340 0.000 0.000 0.229 196 L C -0.299 176.604 176.870 0.055 0.000 1.137 196 L CA -0.116 54.680 54.840 -0.074 0.000 0.901 196 L CB -0.234 41.923 42.059 0.163 0.000 1.098 196 L HN 0.251 nan 8.230 nan 0.000 0.456 197 H N -2.408 116.786 119.070 0.207 0.000 2.933 197 H HA -0.135 4.421 4.556 0.000 0.000 0.301 197 H C -0.546 174.781 175.328 -0.001 0.000 1.280 197 H CA 0.382 56.479 56.048 0.081 0.000 1.155 197 H CB -2.356 27.402 29.762 -0.007 0.000 1.379 197 H HN 0.120 nan 8.280 nan 0.000 0.419 198 F N 0.566 120.593 119.950 0.128 0.000 2.458 198 F HA 0.306 4.833 4.527 0.000 0.000 0.330 198 F C 1.002 176.832 175.800 0.051 0.000 1.082 198 F CA -0.748 57.295 58.000 0.071 0.000 0.995 198 F CB 1.397 40.443 39.000 0.076 0.000 1.170 198 F HN 0.082 nan 8.300 nan 0.000 0.478 199 E N 3.800 124.082 120.200 0.138 0.000 2.001 199 E HA 0.261 4.611 4.350 0.000 0.000 0.279 199 E C -0.671 176.046 176.600 0.195 0.000 1.045 199 E CA -0.641 55.837 56.400 0.130 0.000 0.833 199 E CB 0.258 29.988 29.700 0.050 0.000 1.077 199 E HN 0.287 nan 8.360 nan 0.000 0.397 200 I N 4.052 124.718 120.570 0.161 0.000 2.692 200 I HA 0.061 4.231 4.170 0.000 0.000 0.284 200 I C 0.422 176.603 176.117 0.107 0.000 1.159 200 I CA 0.259 61.626 61.300 0.112 0.000 1.423 200 I CB 0.312 38.366 38.000 0.089 0.000 1.380 200 I HN 0.518 nan 8.210 nan 0.000 0.580 201 K N 6.148 126.581 120.400 0.055 0.000 2.814 201 K HA 0.335 4.655 4.320 0.000 0.000 0.205 201 K C -2.578 173.989 176.600 -0.055 0.000 1.093 201 K CA -1.377 54.936 56.287 0.042 0.000 1.035 201 K CB 1.794 34.373 32.500 0.132 0.000 1.220 201 K HN 0.346 nan 8.250 nan 0.000 0.576 202 P HA 0.154 nan 4.420 nan 0.000 0.272 202 P C -0.645 176.341 177.300 -0.524 0.000 1.230 202 P CA 0.131 63.086 63.100 -0.242 0.000 0.788 202 P CB 1.073 32.682 31.700 -0.151 0.000 0.949 203 H N 0.139 118.991 119.070 -0.363 0.000 3.087 203 H HA 0.301 4.857 4.556 0.000 0.000 0.348 203 H C -0.314 174.742 175.328 -0.452 0.000 1.092 203 H CA -0.327 55.570 56.048 -0.251 0.000 1.285 203 H CB 1.468 31.165 29.762 -0.108 0.000 1.875 203 H HN 0.596 nan 8.280 nan 0.000 0.512 204 H N 1.706 120.832 119.070 0.093 0.000 2.569 204 H HA 0.087 4.643 4.556 0.000 0.000 0.357 204 H C -0.108 175.236 175.328 0.026 0.000 1.153 204 H CA -0.434 55.643 56.048 0.049 0.000 1.193 204 H CB 1.713 31.494 29.762 0.033 0.000 1.602 204 H HN 0.698 nan 8.280 nan 0.000 0.523 205 D N 1.072 121.534 120.400 0.104 0.000 2.692 205 D HA -0.165 4.475 4.640 0.000 0.000 0.233 205 D C -0.181 176.093 176.300 -0.043 0.000 1.172 205 D CA 0.576 54.559 54.000 -0.027 0.000 0.636 205 D CB -1.364 39.432 40.800 -0.007 0.000 1.028 205 D HN 0.350 nan 8.370 nan 0.000 0.419 206 C N 0.600 119.882 119.300 -0.029 0.000 2.605 206 C HA 0.417 4.877 4.460 0.000 0.000 0.404 206 C C 1.643 176.603 174.990 -0.051 0.000 1.284 206 C CA -0.495 58.510 59.018 -0.021 0.000 2.199 206 C CB 0.858 28.589 27.740 -0.015 0.000 2.647 206 C HN 0.506 nan 8.230 nan 0.000 0.604 207 T N -0.426 114.111 114.554 -0.029 0.000 2.862 207 T HA 0.347 4.697 4.350 0.000 0.000 0.276 207 T C 1.128 175.814 174.700 -0.022 0.000 0.974 207 T CA -0.645 61.444 62.100 -0.018 0.000 0.966 207 T CB 0.672 69.544 68.868 0.006 0.000 1.072 207 T HN 0.335 nan 8.240 nan 0.000 0.538 208 V N 0.849 120.756 119.914 -0.011 0.000 2.252 208 V HA -0.161 3.959 4.120 0.000 0.000 0.249 208 V C 2.883 178.951 176.094 -0.042 0.000 1.056 208 V CA 2.567 64.816 62.300 -0.086 0.000 1.022 208 V CB -1.158 30.660 31.823 -0.008 0.000 0.641 208 V HN 1.046 nan 8.190 nan 0.000 0.445 209 E N 0.385 120.632 120.200 0.077 0.000 2.048 209 E HA -0.297 4.053 4.350 0.000 0.000 0.202 209 E C 2.235 178.896 176.600 0.103 0.000 1.021 209 E CA 2.195 58.676 56.400 0.135 0.000 0.825 209 E CB -0.390 29.364 29.700 0.090 0.000 0.756 209 E HN 0.702 nan 8.360 nan 0.000 0.454 210 Q N -0.407 119.419 119.800 0.045 0.000 2.124 210 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 210 Q C 2.453 178.453 176.000 -0.000 0.000 0.977 210 Q CA 1.500 57.319 55.803 0.027 0.000 0.850 210 Q CB -0.186 28.562 28.738 0.017 0.000 0.901 210 Q HN 0.409 nan 8.270 nan 0.000 0.429 211 I N -0.375 120.168 120.570 -0.046 0.000 2.113 211 I HA -0.294 3.876 4.170 0.000 0.000 0.238 211 I C 1.910 178.026 176.117 -0.002 0.000 1.070 211 I CA 1.194 62.441 61.300 -0.088 0.000 1.332 211 I CB -0.349 37.538 38.000 -0.188 0.000 1.044 211 I HN 0.153 nan 8.210 nan 0.000 0.402 212 Y N 1.351 121.671 120.300 0.034 0.000 2.114 212 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 212 Y C 2.585 178.500 175.900 0.024 0.000 1.165 212 Y CA 1.461 59.581 58.100 0.033 0.000 1.148 212 Y CB -0.876 37.596 38.460 0.019 0.000 0.972 212 Y HN 0.235 nan 8.280 nan 0.000 0.504 213 E N -0.123 120.185 120.200 0.180 0.000 2.049 213 E HA -0.230 4.120 4.350 0.000 0.000 0.198 213 E C 2.209 178.854 176.600 0.075 0.000 1.007 213 E CA 1.761 58.217 56.400 0.093 0.000 0.809 213 E CB -0.409 29.328 29.700 0.063 0.000 0.749 213 E HN 0.444 nan 8.360 nan 0.000 0.450 214 I N 0.889 121.489 120.570 0.049 0.000 2.286 214 I HA -0.286 3.884 4.170 0.000 0.000 0.248 214 I C 2.332 178.586 176.117 0.228 0.000 1.115 214 I CA 0.969 62.295 61.300 0.043 0.000 1.392 214 I CB -0.277 37.606 38.000 -0.195 0.000 1.065 214 I HN 0.136 nan 8.210 nan 0.000 0.418 215 L N 0.390 121.754 121.223 0.234 0.000 2.093 215 L HA -0.183 4.157 4.340 0.000 0.000 0.208 215 L C 2.603 179.608 176.870 0.226 0.000 1.085 215 L CA 0.973 56.044 54.840 0.384 0.000 0.755 215 L CB -0.535 41.770 42.059 0.410 0.000 0.904 215 L HN 0.143 nan 8.230 nan 0.000 0.435 216 K N 1.178 121.643 120.400 0.107 0.000 2.074 216 K HA -0.181 4.139 4.320 0.000 0.000 0.209 216 K C 1.836 178.419 176.600 -0.028 0.000 1.048 216 K CA 1.666 57.951 56.287 -0.004 0.000 0.926 216 K CB -0.391 32.106 32.500 -0.004 0.000 0.713 216 K HN 0.179 nan 8.250 nan 0.000 0.444 217 I N -0.576 119.988 120.570 -0.010 0.000 2.099 217 I HA -0.318 3.852 4.170 0.000 0.000 0.239 217 I C 1.799 177.794 176.117 -0.204 0.000 1.066 217 I CA 1.614 62.829 61.300 -0.142 0.000 1.324 217 I CB -0.367 37.497 38.000 -0.227 0.000 1.037 217 I HN 0.164 nan 8.210 nan 0.000 0.401 218 Y N 0.470 120.796 120.300 0.043 0.000 2.352 218 Y HA -0.222 4.328 4.550 0.000 0.000 0.292 218 Y C 2.687 178.673 175.900 0.143 0.000 1.136 218 Y CA 1.139 59.306 58.100 0.111 0.000 1.227 218 Y CB -0.447 38.162 38.460 0.248 0.000 0.991 218 Y HN 0.271 nan 8.280 nan 0.000 0.545 219 Q N 0.618 120.447 119.800 0.048 0.000 2.124 219 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 219 Q C 1.588 177.516 176.000 -0.120 0.000 0.977 219 Q CA 1.474 57.098 55.803 -0.299 0.000 0.850 219 Q CB -0.206 28.234 28.738 -0.497 0.000 0.901 219 Q HN 0.543 nan 8.270 nan 0.000 0.429 220 L N 0.276 121.443 121.223 -0.092 0.000 2.591 220 L HA 0.152 4.492 4.340 0.000 0.000 0.228 220 L C 1.278 178.098 176.870 -0.084 0.000 1.133 220 L CA -0.326 54.463 54.840 -0.085 0.000 0.880 220 L CB 0.023 42.023 42.059 -0.098 0.000 1.033 220 L HN 0.246 nan 8.230 nan 0.000 0.450 221 M N -0.228 119.310 119.600 -0.103 0.000 2.103 221 M HA 0.049 4.529 4.480 0.000 0.000 0.291 221 M C 0.148 176.363 176.300 -0.141 0.000 1.216 221 M CA 0.441 55.620 55.300 -0.201 0.000 1.132 221 M CB 0.549 32.910 32.600 -0.399 0.000 1.396 221 M HN -0.060 nan 8.290 nan 0.000 0.479 225 S N 0.933 116.702 115.700 0.115 0.000 2.407 225 S HA -0.176 4.294 4.470 0.000 0.000 0.235 225 S C 1.443 176.073 174.600 0.051 0.000 1.036 225 S CA 1.552 59.795 58.200 0.072 0.000 1.013 225 S CB -0.221 63.005 63.200 0.043 0.000 0.820 225 S HN 0.512 nan 8.310 nan 0.000 0.476 226 N N 0.117 118.839 118.700 0.038 0.000 2.279 226 N HA 0.178 4.918 4.740 0.000 0.000 0.226 226 N C -0.753 174.754 175.510 -0.005 0.000 1.126 226 N CA -0.089 52.966 53.050 0.009 0.000 0.846 226 N CB 0.236 38.718 38.487 -0.007 0.000 1.050 226 N HN 0.232 nan 8.380 nan 0.000 0.502 227 M N 0.071 119.690 119.600 0.031 0.000 2.456 227 M HA 0.251 4.731 4.480 0.000 0.000 0.324 227 M C 0.054 176.368 176.300 0.023 0.000 1.124 227 M CA -0.420 54.889 55.300 0.014 0.000 0.959 227 M CB 1.705 34.368 32.600 0.105 0.000 1.692 227 M HN -0.115 nan 8.290 nan 0.000 0.444 228 D N 0.400 120.786 120.400 -0.023 0.000 2.366 228 D HA 0.144 4.784 4.640 0.000 0.000 0.205 228 D C 0.091 176.393 176.300 0.004 0.000 1.022 228 D CA 0.581 54.579 54.000 -0.003 0.000 0.868 228 D CB 0.933 41.727 40.800 -0.009 0.000 0.953 228 D HN 0.587 nan 8.370 nan 0.000 0.514 229 C N -0.270 119.045 119.300 0.025 0.000 3.311 229 C HA 0.675 5.135 4.460 0.000 0.000 0.325 229 C C -2.047 173.072 174.990 0.215 0.000 1.352 229 C CA -0.976 58.099 59.018 0.095 0.000 1.308 229 C CB 0.904 28.767 27.740 0.205 0.000 1.619 229 C HN 0.059 nan 8.230 nan 0.000 0.469 230 F N 3.846 123.775 119.950 -0.034 0.000 2.569 230 F HA 0.872 5.399 4.527 0.000 0.000 0.312 230 F C -1.130 174.499 175.800 -0.284 0.000 1.109 230 F CA -1.016 56.916 58.000 -0.113 0.000 0.919 230 F CB 1.222 40.053 39.000 -0.282 0.000 1.211 230 F HN 0.576 nan 8.300 nan 0.000 0.446 231 I N 5.669 125.529 120.570 -1.183 0.000 2.582 231 I HA 0.396 4.566 4.170 0.000 0.000 0.292 231 I C -1.426 173.783 176.117 -1.514 0.000 1.066 231 I CA -0.890 59.666 61.300 -1.240 0.000 1.053 231 I CB 2.038 39.430 38.000 -1.014 0.000 1.241 231 I HN 0.749 nan 8.210 nan 0.000 0.421 232 C N 6.484 124.954 119.300 -1.385 0.000 2.381 232 C HA 0.683 5.143 4.460 0.000 0.000 0.328 232 C C -0.265 174.392 174.990 -0.554 0.000 1.190 232 C CA -0.386 58.009 59.018 -1.038 0.000 1.369 232 C CB -0.432 26.561 27.740 -1.246 0.000 2.029 232 C HN 0.903 nan 8.230 nan 0.000 0.448 233 C N 6.230 125.336 119.300 -0.323 0.000 2.355 233 C HA 0.682 5.142 4.460 0.000 0.000 0.332 233 C C -0.145 174.808 174.990 -0.060 0.000 1.255 233 C CA -0.528 58.430 59.018 -0.100 0.000 1.792 233 C CB 0.110 27.814 27.740 -0.060 0.000 2.300 233 C HN 0.808 nan 8.230 nan 0.000 0.515 234 I N 3.586 124.163 120.570 0.012 0.000 2.439 234 I HA 0.370 4.540 4.170 0.000 0.000 0.285 234 I C -0.821 175.318 176.117 0.037 0.000 1.021 234 I CA -0.212 61.100 61.300 0.021 0.000 1.091 234 I CB 1.074 39.101 38.000 0.045 0.000 1.242 234 I HN 0.449 nan 8.210 nan 0.000 0.439 235 L N 5.924 127.162 121.223 0.026 0.000 2.294 235 L HA 0.694 5.034 4.340 0.000 0.000 0.283 235 L C -0.014 176.892 176.870 0.060 0.000 1.015 235 L CA -0.131 54.725 54.840 0.027 0.000 0.831 235 L CB 1.403 43.465 42.059 0.004 0.000 1.217 235 L HN 0.648 nan 8.230 nan 0.000 0.420 236 S N 0.627 116.365 115.700 0.063 0.000 2.671 236 S HA 0.427 4.897 4.470 0.000 0.000 0.270 236 S C -1.251 173.352 174.600 0.005 0.000 1.166 236 S CA -0.715 57.569 58.200 0.140 0.000 0.868 236 S CB 1.144 64.501 63.200 0.261 0.000 1.190 236 S HN 0.606 nan 8.310 nan 0.000 0.494 237 H N -0.105 118.978 119.070 0.023 0.000 2.508 237 H HA 0.719 5.275 4.556 0.000 0.000 0.358 237 H C 0.638 176.067 175.328 0.169 0.000 1.212 237 H CA 0.766 56.769 56.048 -0.075 0.000 1.356 237 H CB 1.086 30.614 29.762 -0.390 0.000 1.525 237 H HN 0.955 nan 8.280 nan 0.000 0.578 238 G N 0.018 109.035 108.800 0.361 0.000 2.550 238 G HA2 0.332 4.292 3.960 0.000 0.000 0.293 238 G HA3 0.332 4.292 3.960 0.000 0.000 0.293 238 G C -1.425 173.539 174.900 0.107 0.000 1.402 238 G CA -0.359 44.838 45.100 0.162 0.000 0.784 238 G HN 0.538 nan 8.290 nan 0.000 0.482 239 D N -0.934 119.416 120.400 -0.085 0.000 2.812 239 D HA 0.329 4.970 4.640 0.000 0.000 0.318 239 D C -0.484 175.776 176.300 -0.067 0.000 1.234 239 D CA -0.660 53.316 54.000 -0.041 0.000 0.989 239 D CB 1.458 42.239 40.800 -0.032 0.000 1.442 239 D HN 0.326 nan 8.370 nan 0.000 0.537 240 K N 0.498 120.871 120.400 -0.046 0.000 2.366 240 K HA 0.284 4.604 4.320 0.000 0.000 0.272 240 K C 0.912 177.481 176.600 -0.051 0.000 1.151 240 K CA 1.162 57.425 56.287 -0.040 0.000 1.173 240 K CB -0.460 32.022 32.500 -0.029 0.000 0.853 240 K HN 0.635 nan 8.250 nan 0.000 0.473 241 G N 2.440 111.216 108.800 -0.041 0.000 2.196 241 G HA2 -0.313 3.647 3.960 0.000 0.000 0.268 241 G HA3 -0.313 3.647 3.960 0.000 0.000 0.268 241 G C 0.190 175.062 174.900 -0.046 0.000 0.975 241 G CA 0.978 46.057 45.100 -0.035 0.000 0.648 241 G HN 0.665 nan 8.290 nan 0.000 0.538 242 I N -2.646 117.868 120.570 -0.094 0.000 3.170 242 I HA 0.931 5.101 4.170 0.000 0.000 0.312 242 I C -0.324 175.696 176.117 -0.162 0.000 1.085 242 I CA -2.446 58.772 61.300 -0.138 0.000 0.999 242 I CB 1.443 39.311 38.000 -0.220 0.000 1.233 242 I HN -0.067 nan 8.210 nan 0.000 0.467 243 I N 1.943 122.416 120.570 -0.163 0.000 2.608 243 I HA 0.471 4.641 4.170 0.000 0.000 0.295 243 I C -1.311 174.740 176.117 -0.110 0.000 1.049 243 I CA -0.463 60.787 61.300 -0.083 0.000 1.063 243 I CB 1.776 39.765 38.000 -0.019 0.000 1.248 243 I HN 0.409 nan 8.210 nan 0.000 0.424 244 Y N 3.829 124.196 120.300 0.111 0.000 2.308 244 Y HA 0.616 5.167 4.550 0.000 0.000 0.329 244 Y C 0.922 176.957 175.900 0.225 0.000 1.111 244 Y CA -0.384 57.814 58.100 0.164 0.000 1.179 244 Y CB 1.486 40.066 38.460 0.200 0.000 1.201 244 Y HN 0.630 nan 8.280 nan 0.000 0.483 245 G N 0.775 109.789 108.800 0.357 0.000 2.476 245 G HA2 0.149 4.109 3.960 0.000 0.000 0.269 245 G HA3 0.149 4.109 3.960 0.000 0.000 0.269 245 G C 0.926 175.937 174.900 0.186 0.000 1.195 245 G CA -0.360 44.853 45.100 0.188 0.000 0.843 245 G HN 0.693 nan 8.290 nan 0.000 0.545 246 T N -0.232 114.269 114.554 -0.088 0.000 2.918 246 T HA -0.165 4.185 4.350 0.000 0.000 0.271 246 T C 1.649 176.254 174.700 -0.157 0.000 1.104 246 T CA 1.992 63.821 62.100 -0.452 0.000 1.114 246 T CB -0.256 68.335 68.868 -0.462 0.000 0.855 246 T HN 0.710 nan 8.240 nan 0.000 0.518 247 D N -0.784 119.615 120.400 -0.002 0.000 2.363 247 D HA 0.311 4.951 4.640 0.000 0.000 0.214 247 D C 1.059 177.417 176.300 0.097 0.000 1.093 247 D CA 0.567 54.591 54.000 0.039 0.000 0.837 247 D CB -0.179 40.641 40.800 0.034 0.000 0.948 247 D HN 0.522 nan 8.370 nan 0.000 0.507 255 E N 0.598 120.867 120.200 0.116 0.000 2.216 255 E HA 0.739 5.089 4.350 0.000 0.000 0.279 255 E C -0.892 175.706 176.600 -0.003 0.000 0.997 255 E CA -0.574 55.814 56.400 -0.019 0.000 0.817 255 E CB 1.610 31.267 29.700 -0.073 0.000 1.096 255 E HN 0.496 nan 8.360 nan 0.000 0.393 256 A N 4.636 127.416 122.820 -0.067 0.000 2.340 256 A HA 0.474 4.794 4.320 0.000 0.000 0.297 256 A C -2.584 174.989 177.584 -0.019 0.000 1.195 256 A CA -1.734 50.274 52.037 -0.047 0.000 0.769 256 A CB 0.818 19.682 19.000 -0.227 0.000 1.163 256 A HN 0.342 nan 8.150 nan 0.000 0.472 257 P HA 0.143 nan 4.420 nan 0.000 0.267 257 P C 0.930 178.270 177.300 0.066 0.000 1.205 257 P CA -0.061 63.074 63.100 0.059 0.000 0.765 257 P CB 0.535 32.301 31.700 0.110 0.000 0.828 258 I N 2.018 122.609 120.570 0.037 0.000 2.423 258 I HA -0.283 3.887 4.170 0.000 0.000 0.254 258 I C 1.873 178.005 176.117 0.026 0.000 1.151 258 I CA 1.515 62.824 61.300 0.014 0.000 1.421 258 I CB -0.455 37.544 38.000 -0.003 0.000 1.079 258 I HN 0.436 nan 8.210 nan 0.000 0.431 259 Y N 2.197 122.467 120.300 -0.048 0.000 2.181 259 Y HA -0.237 4.314 4.550 0.000 0.000 0.288 259 Y C 2.534 178.423 175.900 -0.018 0.000 1.146 259 Y CA 1.517 59.586 58.100 -0.052 0.000 1.164 259 Y CB -0.177 38.262 38.460 -0.034 0.000 0.982 259 Y HN 0.135 nan 8.280 nan 0.000 0.515 260 E N 0.252 120.465 120.200 0.022 0.000 2.118 260 E HA -0.211 4.139 4.350 0.000 0.000 0.195 260 E C 2.308 178.936 176.600 0.047 0.000 0.992 260 E CA 1.550 57.962 56.400 0.020 0.000 0.804 260 E CB -0.469 29.363 29.700 0.219 0.000 0.741 260 E HN 0.529 nan 8.360 nan 0.000 0.458 261 L N 0.626 121.888 121.223 0.065 0.000 1.988 261 L HA -0.135 4.205 4.340 0.000 0.000 0.207 261 L C 2.894 179.795 176.870 0.052 0.000 1.071 261 L CA 1.875 56.789 54.840 0.123 0.000 0.744 261 L CB -1.308 40.809 42.059 0.097 0.000 0.893 261 L HN 0.208 nan 8.230 nan 0.000 0.433 262 T N -2.910 111.456 114.554 -0.314 0.000 2.915 262 T HA -0.130 4.220 4.350 0.000 0.000 0.269 262 T C 1.924 176.509 174.700 -0.191 0.000 1.071 262 T CA 1.131 62.878 62.100 -0.588 0.000 1.132 262 T CB -0.489 67.886 68.868 -0.822 0.000 0.878 262 T HN 0.414 nan 8.240 nan 0.000 0.479 263 S N 0.767 116.283 115.700 -0.307 0.000 2.555 263 S HA -0.033 4.437 4.470 0.000 0.000 0.230 263 S C 1.966 176.463 174.600 -0.172 0.000 0.978 263 S CA 0.053 58.054 58.200 -0.332 0.000 0.934 263 S CB -0.479 62.319 63.200 -0.671 0.000 0.766 263 S HN 0.382 nan 8.310 nan 0.000 0.533 264 Q N 0.189 119.935 119.800 -0.089 0.000 2.291 264 Q HA 0.117 4.457 4.340 0.000 0.000 0.205 264 Q C 0.047 175.695 176.000 -0.586 0.000 0.970 264 Q CA 0.875 56.492 55.803 -0.309 0.000 0.876 264 Q CB -0.282 28.258 28.738 -0.330 0.000 0.935 264 Q HN 0.788 nan 8.270 nan 0.000 0.455 265 F N 0.266 120.215 119.950 -0.002 0.000 2.855 265 F HA 0.139 4.666 4.527 0.000 0.000 0.317 265 F C 1.165 176.950 175.800 -0.025 0.000 1.169 265 F CA -0.642 57.351 58.000 -0.012 0.000 1.299 265 F CB -0.225 38.811 39.000 0.061 0.000 0.962 265 F HN -0.190 nan 8.300 nan 0.000 0.506 266 T N -2.321 112.257 114.554 0.038 0.000 2.652 266 T HA 0.216 4.566 4.350 0.000 0.000 0.345 266 T C 1.782 176.493 174.700 0.017 0.000 1.051 266 T CA 0.191 62.304 62.100 0.022 0.000 1.021 266 T CB 0.478 69.335 68.868 -0.019 0.000 1.141 266 T HN 0.263 nan 8.240 nan 0.000 0.518 267 G N -0.357 108.452 108.800 0.016 0.000 2.394 267 G HA2 0.002 3.962 3.960 0.000 0.000 0.214 267 G HA3 0.002 3.962 3.960 0.000 0.000 0.214 267 G C 1.562 176.461 174.900 -0.003 0.000 1.176 267 G CA 0.683 45.791 45.100 0.014 0.000 0.786 267 G HN 0.660 nan 8.290 nan 0.000 0.533 268 L N 0.093 121.308 121.223 -0.013 0.000 1.973 268 L HA -0.042 4.298 4.340 0.000 0.000 0.208 268 L C 2.910 179.753 176.870 -0.044 0.000 1.073 268 L CA 1.158 55.984 54.840 -0.024 0.000 0.746 268 L CB -0.553 41.491 42.059 -0.026 0.000 0.891 268 L HN 0.035 nan 8.230 nan 0.000 0.433 269 K N -0.344 120.015 120.400 -0.067 0.000 2.189 269 K HA -0.220 4.100 4.320 0.000 0.000 0.207 269 K C 0.811 177.339 176.600 -0.121 0.000 1.046 269 K CA 1.225 57.444 56.287 -0.114 0.000 0.928 269 K CB -0.437 31.964 32.500 -0.164 0.000 0.720 269 K HN 0.430 nan 8.250 nan 0.000 0.458 270 C N 0.569 119.823 119.300 -0.076 0.000 3.319 270 C HA 0.318 4.778 4.460 0.000 0.000 0.258 270 C C -2.159 172.832 174.990 0.001 0.000 1.068 270 C CA -1.481 57.510 59.018 -0.045 0.000 1.193 270 C CB 0.480 28.174 27.740 -0.075 0.000 1.770 270 C HN 0.097 nan 8.230 nan 0.000 0.604 271 P HA -0.135 nan 4.420 nan 0.000 0.218 271 P C 1.631 178.955 177.300 0.039 0.000 1.146 271 P CA 1.800 64.911 63.100 0.019 0.000 0.820 271 P CB 0.186 31.893 31.700 0.013 0.000 0.778 272 S N -1.099 114.641 115.700 0.066 0.000 2.442 272 S HA -0.070 4.400 4.470 0.000 0.000 0.236 272 S C 1.637 176.294 174.600 0.095 0.000 1.007 272 S CA 0.940 59.203 58.200 0.104 0.000 0.965 272 S CB -0.841 62.468 63.200 0.182 0.000 0.773 272 S HN 0.200 nan 8.310 nan 0.000 0.504 273 L N 0.762 122.009 121.223 0.040 0.000 2.590 273 L HA 0.341 4.682 4.340 0.000 0.000 0.227 273 L C 1.082 177.960 176.870 0.013 0.000 1.099 273 L CA -0.304 54.531 54.840 -0.008 0.000 0.872 273 L CB -0.352 41.643 42.059 -0.107 0.000 1.088 273 L HN 0.208 nan 8.230 nan 0.000 0.479 274 A N 0.720 123.557 122.820 0.027 0.000 2.583 274 A HA 0.261 4.581 4.320 0.000 0.000 0.249 274 A C 1.477 179.088 177.584 0.045 0.000 1.035 274 A CA 0.957 53.015 52.037 0.035 0.000 0.777 274 A CB -0.651 18.370 19.000 0.035 0.000 0.942 274 A HN 0.660 nan 8.150 nan 0.000 0.516 275 G N 2.009 110.843 108.800 0.057 0.000 2.143 275 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 275 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 275 G C 0.042 174.985 174.900 0.071 0.000 0.991 275 G CA 0.817 45.974 45.100 0.095 0.000 0.689 275 G HN 0.923 nan 8.290 nan 0.000 0.522 276 K N 0.950 121.334 120.400 -0.026 0.000 2.324 276 K HA 0.493 4.813 4.320 0.000 0.000 0.253 276 K C -2.537 173.896 176.600 -0.279 0.000 0.932 276 K CA -2.206 53.992 56.287 -0.147 0.000 0.799 276 K CB 2.780 35.248 32.500 -0.054 0.000 1.154 276 K HN -0.013 nan 8.250 nan 0.000 0.425 277 P HA -0.048 nan 4.420 nan 0.000 0.260 277 P C -1.237 175.962 177.300 -0.169 0.000 1.185 277 P CA 0.193 63.005 63.100 -0.480 0.000 0.763 277 P CB 0.374 31.718 31.700 -0.593 0.000 0.776 278 K N 2.785 123.139 120.400 -0.077 0.000 2.464 278 K HA 0.399 4.719 4.320 0.000 0.000 0.252 278 K C -0.578 176.006 176.600 -0.028 0.000 1.000 278 K CA -0.843 55.456 56.287 0.019 0.000 0.951 278 K CB 1.460 34.062 32.500 0.170 0.000 1.183 278 K HN 0.211 nan 8.250 nan 0.000 0.445 279 V N 4.146 123.898 119.914 -0.271 0.000 2.394 279 V HA 0.424 4.544 4.120 0.000 0.000 0.282 279 V C -0.633 175.076 176.094 -0.640 0.000 1.031 279 V CA -0.654 61.403 62.300 -0.405 0.000 0.881 279 V CB 0.367 31.863 31.823 -0.545 0.000 0.982 279 V HN 0.487 nan 8.190 nan 0.000 0.451 280 F N 4.449 124.049 119.950 -0.585 0.000 2.477 280 F HA 0.646 5.173 4.527 0.000 0.000 0.335 280 F C -0.448 175.029 175.800 -0.539 0.000 1.130 280 F CA -0.797 56.912 58.000 -0.485 0.000 0.948 280 F CB 1.566 40.406 39.000 -0.267 0.000 1.154 280 F HN 0.280 nan 8.300 nan 0.000 0.439 281 F N 4.468 124.401 119.950 -0.028 0.000 2.411 281 F HA 0.551 5.078 4.527 0.000 0.000 0.352 281 F C -0.032 175.772 175.800 0.006 0.000 1.123 281 F CA -0.943 57.049 58.000 -0.014 0.000 1.044 281 F CB 1.168 40.136 39.000 -0.054 0.000 1.135 281 F HN 0.198 nan 8.300 nan 0.000 0.461 282 I N 3.504 124.188 120.570 0.191 0.000 2.382 282 I HA 0.244 4.414 4.170 0.000 0.000 0.286 282 I C -0.767 175.408 176.117 0.098 0.000 1.002 282 I CA -0.894 60.478 61.300 0.120 0.000 1.135 282 I CB 1.749 39.800 38.000 0.085 0.000 1.288 282 I HN 0.424 nan 8.210 nan 0.000 0.448 283 Q N 6.922 126.768 119.800 0.075 0.000 2.431 283 Q HA 0.797 5.137 4.340 0.000 0.000 0.249 283 Q C -1.300 174.723 176.000 0.038 0.000 1.025 283 Q CA -0.313 55.519 55.803 0.049 0.000 0.835 283 Q CB 1.414 30.170 28.738 0.030 0.000 1.207 283 Q HN 0.778 nan 8.270 nan 0.000 0.490 284 A N 2.062 124.905 122.820 0.039 0.000 2.511 284 A HA 0.624 4.944 4.320 0.000 0.000 0.293 284 A C -1.008 176.602 177.584 0.043 0.000 1.098 284 A CA -0.696 51.369 52.037 0.047 0.000 0.643 284 A CB 0.438 19.477 19.000 0.065 0.000 1.302 284 A HN 0.688 nan 8.150 nan 0.000 0.446 285 C N -0.030 119.307 119.300 0.061 0.000 2.500 285 C HA 0.616 5.076 4.460 0.000 0.000 0.367 285 C C 0.778 175.779 174.990 0.018 0.000 1.283 285 C CA -0.082 58.952 59.018 0.027 0.000 2.456 285 C CB 0.914 28.664 27.740 0.018 0.000 2.457 285 C HN 0.739 nan 8.230 nan 0.000 0.632 286 Q N 0.552 120.348 119.800 -0.006 0.000 2.110 286 Q HA 0.352 4.692 4.340 0.000 0.000 0.232 286 Q C 0.239 176.226 176.000 -0.021 0.000 0.810 286 Q CA 0.215 56.010 55.803 -0.013 0.000 1.083 286 Q CB 1.038 29.769 28.738 -0.011 0.000 1.193 286 Q HN 1.121 nan 8.270 nan 0.000 0.471 287 G N 0.803 109.587 108.800 -0.026 0.000 2.356 287 G HA2 0.012 3.972 3.960 0.000 0.000 0.300 287 G HA3 0.012 3.972 3.960 0.000 0.000 0.300 287 G C -1.028 173.826 174.900 -0.076 0.000 1.331 287 G CA -0.258 44.820 45.100 -0.036 0.000 0.905 287 G HN 0.070 nan 8.290 nan 0.000 0.587 288 D N -0.534 119.815 120.400 -0.085 0.000 2.402 288 D HA 0.094 4.734 4.640 0.000 0.000 0.216 288 D C 0.045 176.226 176.300 -0.198 0.000 1.128 288 D CA -0.289 53.624 54.000 -0.145 0.000 0.833 288 D CB 0.113 40.860 40.800 -0.089 0.000 0.971 288 D HN 0.159 nan 8.370 nan 0.000 0.503 289 N N 0.506 119.121 118.700 -0.142 0.000 2.515 289 N HA 0.195 4.935 4.740 0.000 0.000 0.279 289 N C -0.981 174.434 175.510 -0.158 0.000 1.164 289 N CA -0.226 52.775 53.050 -0.082 0.000 0.982 289 N CB 0.468 38.951 38.487 -0.007 0.000 1.170 289 N HN 0.083 nan 8.380 nan 0.000 0.474 290 Y N 0.192 120.494 120.300 0.003 0.000 2.328 290 Y HA 0.176 4.726 4.550 0.000 0.000 0.337 290 Y C 0.595 176.498 175.900 0.004 0.000 1.008 290 Y CA -0.748 57.355 58.100 0.004 0.000 1.129 290 Y CB 1.123 39.584 38.460 0.002 0.000 1.185 290 Y HN 0.364 nan 8.280 nan 0.000 0.476 291 Q N 4.008 123.891 119.800 0.138 0.000 2.271 291 Q HA 0.131 4.471 4.340 0.000 0.000 0.273 291 Q C -0.896 175.160 176.000 0.093 0.000 1.051 291 Q CA 0.051 55.905 55.803 0.086 0.000 0.901 291 Q CB 0.387 29.159 28.738 0.057 0.000 1.174 291 Q HN 0.504 nan 8.270 nan 0.000 0.385 292 K N 2.183 122.624 120.400 0.068 0.000 2.126 292 K HA 0.543 4.863 4.320 0.000 0.000 0.257 292 K C 0.122 176.741 176.600 0.033 0.000 1.007 292 K CA -0.191 56.124 56.287 0.047 0.000 0.928 292 K CB 0.891 33.411 32.500 0.034 0.000 1.013 292 K HN 0.769 nan 8.250 nan 0.000 0.473 293 G N 1.275 110.088 108.800 0.022 0.000 2.410 293 G HA2 0.608 4.568 3.960 0.000 0.000 0.330 293 G HA3 0.608 4.568 3.960 0.000 0.000 0.330 293 G C -0.541 174.366 174.900 0.011 0.000 1.142 293 G CA -0.802 44.309 45.100 0.017 0.000 0.902 293 G HN 0.675 nan 8.290 nan 0.000 0.491 294 I N -0.212 120.364 120.570 0.010 0.000 2.647 294 I HA 0.646 4.816 4.170 0.000 0.000 0.295 294 I C -2.219 173.901 176.117 0.006 0.000 1.078 294 I CA -2.341 58.963 61.300 0.008 0.000 1.048 294 I CB 2.502 40.507 38.000 0.008 0.000 1.239 294 I HN 0.338 nan 8.210 nan 0.000 0.421 295 P HA 0.491 nan 4.420 nan 0.000 0.279 295 P C -0.631 176.671 177.300 0.004 0.000 1.239 295 P CA -0.131 62.971 63.100 0.003 0.000 0.789 295 P CB 1.950 33.651 31.700 0.002 0.000 0.933 296 V N -1.185 118.731 119.914 0.003 0.000 3.203 296 V HA 0.474 4.594 4.120 0.000 0.000 0.305 296 V C 0.137 176.233 176.094 0.003 0.000 1.361 296 V CA -1.025 61.277 62.300 0.003 0.000 1.066 296 V CB 1.296 33.121 31.823 0.004 0.000 1.085 296 V HN 0.542 nan 8.190 nan 0.000 0.456 297 E N -0.001 120.200 120.200 0.003 0.000 3.638 297 E HA 0.383 4.733 4.350 0.000 0.000 0.289 297 E C -0.515 176.086 176.600 0.002 0.000 1.464 297 E CA -0.282 56.119 56.400 0.002 0.000 1.396 297 E CB 0.241 29.942 29.700 0.002 0.000 1.303 297 E HN 0.785 nan 8.360 nan 0.000 0.785 298 T N 1.900 116.455 114.554 0.002 0.000 2.811 298 T HA 0.124 4.474 4.350 0.000 0.000 0.309 298 T C -0.543 174.158 174.700 0.002 0.000 1.005 298 T CA -0.439 61.662 62.100 0.002 0.000 0.955 298 T CB 0.071 68.940 68.868 0.001 0.000 0.970 298 T HN 0.241 nan 8.240 nan 0.000 0.496 299 D N 0.000 120.402 120.400 0.003 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 0.004 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683