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 1otz_1_m DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.094 176.094 0.000 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 143 T N 3.550 118.106 114.554 0.004 0.000 2.900 143 T HA 0.488 4.839 4.350 0.001 0.000 0.295 143 T C -0.704 174.002 174.700 0.010 0.000 1.044 143 T CA -0.524 61.582 62.100 0.009 0.000 0.995 143 T CB 2.405 71.284 68.868 0.018 0.000 1.072 143 T HN 0.685 nan 8.240 nan 0.000 0.473 144 Q N 2.383 122.194 119.800 0.018 0.000 2.390 144 Q HA 0.232 4.573 4.340 0.001 0.000 0.249 144 Q C -0.715 175.319 176.000 0.057 0.000 0.996 144 Q CA -0.678 55.139 55.803 0.023 0.000 0.899 144 Q CB 0.626 29.379 28.738 0.026 0.000 1.216 144 Q HN 0.512 nan 8.270 nan 0.000 0.465 145 D N 1.797 122.228 120.400 0.052 0.000 2.362 145 D HA 0.256 4.896 4.640 0.001 0.000 0.242 145 D C -0.149 176.228 176.300 0.128 0.000 1.132 145 D CA 0.028 54.081 54.000 0.088 0.000 0.907 145 D CB 0.828 41.675 40.800 0.079 0.000 1.195 145 D HN 0.601 nan 8.370 nan 0.000 0.429 146 C N 0.099 119.481 119.300 0.137 0.000 3.302 146 C HA 0.754 5.215 4.460 0.001 0.000 0.347 146 C C -1.182 173.756 174.990 -0.086 0.000 1.218 146 C CA -1.168 57.920 59.018 0.116 0.000 1.234 146 C CB 0.043 27.922 27.740 0.231 0.000 1.551 146 C HN 0.682 nan 8.230 nan 0.000 0.501 147 L N 1.457 122.528 121.223 -0.254 0.000 2.422 147 L HA 0.803 5.143 4.340 0.001 0.000 0.264 147 L C -0.926 175.566 176.870 -0.631 0.000 0.984 147 L CA -0.087 54.429 54.840 -0.540 0.000 0.819 147 L CB 2.009 43.854 42.059 -0.357 0.000 1.330 147 L HN 1.030 nan 8.230 nan 0.000 0.410 148 Q N 3.732 123.040 119.800 -0.820 0.000 2.372 148 Q HA 0.683 5.023 4.340 0.001 0.000 0.273 148 Q C -2.087 173.704 176.000 -0.348 0.000 1.078 148 Q CA -0.705 54.797 55.803 -0.502 0.000 0.806 148 Q CB 2.377 30.954 28.738 -0.269 0.000 1.332 148 Q HN 0.720 nan 8.270 nan 0.000 0.435 149 L N 4.450 125.491 121.223 -0.303 0.000 2.341 149 L HA 0.705 5.045 4.340 0.001 0.000 0.267 149 L C -0.420 176.486 176.870 0.059 0.000 1.009 149 L CA -1.068 53.669 54.840 -0.172 0.000 0.819 149 L CB 1.966 43.769 42.059 -0.427 0.000 1.323 149 L HN 0.671 nan 8.230 nan 0.000 0.425 150 I N -0.889 119.867 120.570 0.310 0.000 2.828 150 I HA 0.815 4.986 4.170 0.001 0.000 0.302 150 I C 0.001 176.458 176.117 0.565 0.000 1.101 150 I CA -1.005 60.574 61.300 0.465 0.000 1.031 150 I CB 2.069 40.248 38.000 0.298 0.000 1.231 150 I HN 0.620 nan 8.210 nan 0.000 0.427 151 A N 2.505 125.600 122.820 0.458 0.000 2.540 151 A HA 0.107 4.427 4.320 0.001 0.000 0.239 151 A C -0.278 177.360 177.584 0.089 0.000 1.061 151 A CA 0.289 52.399 52.037 0.121 0.000 0.758 151 A CB -0.125 18.867 19.000 -0.013 0.000 0.991 151 A HN 0.804 nan 8.150 nan 0.000 0.502 152 D N 1.667 122.073 120.400 0.009 0.000 2.467 152 D HA 0.292 4.933 4.640 0.001 0.000 0.220 152 D C 1.219 177.510 176.300 -0.015 0.000 1.103 152 D CA 0.337 54.349 54.000 0.020 0.000 0.886 152 D CB 0.341 41.154 40.800 0.021 0.000 1.025 152 D HN 0.383 nan 8.370 nan 0.000 0.514 153 S N 2.638 118.339 115.700 0.002 0.000 2.537 153 S HA -0.115 4.355 4.470 0.001 0.000 0.240 153 S C 1.124 175.719 174.600 -0.008 0.000 0.981 153 S CA 0.395 58.590 58.200 -0.008 0.000 0.948 153 S CB 0.008 63.211 63.200 0.006 0.000 0.759 153 S HN 0.461 nan 8.310 nan 0.000 0.531 154 E N 1.085 121.283 120.200 -0.003 0.000 2.479 154 E HA 0.185 4.535 4.350 0.001 0.000 0.193 154 E C -0.122 176.472 176.600 -0.010 0.000 1.049 154 E CA 0.266 56.664 56.400 -0.002 0.000 0.870 154 E CB 0.395 30.099 29.700 0.006 0.000 0.944 154 E HN 0.446 nan 8.360 nan 0.000 0.492 155 T N 2.161 116.702 114.554 -0.022 0.000 2.907 155 T HA 0.401 4.752 4.350 0.001 0.000 0.292 155 T C -2.582 172.093 174.700 -0.042 0.000 1.043 155 T CA -1.354 60.728 62.100 -0.030 0.000 1.003 155 T CB 2.653 71.501 68.868 -0.034 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.269 nan 4.420 nan 0.000 0.281 156 P C -0.165 177.104 177.300 -0.052 0.000 1.249 156 P CA -0.467 62.609 63.100 -0.039 0.000 0.810 156 P CB 0.317 32.002 31.700 -0.025 0.000 1.008 157 T N -0.163 114.358 114.554 -0.056 0.000 2.946 157 T HA 0.183 4.534 4.350 0.001 0.000 0.311 157 T C 0.688 175.376 174.700 -0.021 0.000 1.063 157 T CA -0.333 61.731 62.100 -0.060 0.000 1.139 157 T CB -0.271 68.566 68.868 -0.053 0.000 0.994 157 T HN 0.214 nan 8.240 nan 0.000 0.547 158 I N 2.893 123.464 120.570 0.001 0.000 2.371 158 I HA 0.169 4.340 4.170 0.001 0.000 0.290 158 I C 0.530 176.717 176.117 0.116 0.000 1.028 158 I CA -0.661 60.661 61.300 0.038 0.000 1.345 158 I CB 0.913 38.923 38.000 0.018 0.000 1.407 158 I HN 0.530 nan 8.210 nan 0.000 0.501 159 Q N 6.880 126.729 119.800 0.083 0.000 2.290 159 Q HA 0.380 4.721 4.340 0.001 0.000 0.259 159 Q C -0.579 175.493 176.000 0.120 0.000 0.941 159 Q CA -0.357 55.513 55.803 0.112 0.000 0.912 159 Q CB 2.118 30.893 28.738 0.061 0.000 1.244 159 Q HN 0.515 nan 8.270 nan 0.000 0.441 160 K N 0.868 121.392 120.400 0.207 0.000 3.278 160 K HA 0.281 4.602 4.320 0.001 0.000 0.200 160 K C -0.292 176.433 176.600 0.209 0.000 1.107 160 K CA -0.265 56.130 56.287 0.181 0.000 0.923 160 K CB 1.026 33.631 32.500 0.176 0.000 0.787 160 K HN 0.929 nan 8.250 nan 0.000 0.481 161 G N 1.013 109.892 108.800 0.132 0.000 3.106 161 G HA2 -0.285 3.676 3.960 0.001 0.000 0.352 161 G HA3 -0.285 3.676 3.960 0.001 0.000 0.352 161 G C 0.372 175.310 174.900 0.063 0.000 0.563 161 G CA 0.375 45.525 45.100 0.083 0.000 0.945 161 G HN 0.361 nan 8.290 nan 0.000 0.470 162 S N 0.204 115.878 115.700 -0.043 0.000 1.811 162 S HA -0.262 4.208 4.470 0.001 0.000 0.234 162 S C 0.798 175.201 174.600 -0.328 0.000 0.947 162 S CA 2.079 60.138 58.200 -0.235 0.000 1.485 162 S CB -1.250 61.718 63.200 -0.388 0.000 1.892 162 S HN 1.378 nan 8.310 nan 0.000 0.542 163 Y N 1.021 121.341 120.300 0.033 0.000 2.528 163 Y HA 0.643 5.193 4.550 0.001 0.000 0.335 163 Y C 0.511 176.410 175.900 -0.002 0.000 1.093 163 Y CA -0.614 57.465 58.100 -0.033 0.000 1.134 163 Y CB 1.727 40.155 38.460 -0.054 0.000 1.253 163 Y HN -0.003 nan 8.280 nan 0.000 0.478 164 T N 2.953 117.528 114.554 0.036 0.000 2.879 164 T HA 0.496 4.846 4.350 0.001 0.000 0.290 164 T C -1.287 173.315 174.700 -0.165 0.000 0.993 164 T CA -0.684 61.435 62.100 0.031 0.000 0.975 164 T CB 0.250 69.120 68.868 0.004 0.000 0.981 164 T HN 0.209 nan 8.240 nan 0.000 0.439 165 F N 1.601 121.523 119.950 -0.046 0.000 2.450 165 F HA 0.561 5.089 4.527 0.001 0.000 0.332 165 F C 0.331 175.976 175.800 -0.257 0.000 1.093 165 F CA -1.153 56.775 58.000 -0.121 0.000 1.003 165 F CB 1.192 40.136 39.000 -0.093 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.705 124.433 119.914 -0.311 0.000 2.583 166 V HA 0.234 4.354 4.120 0.001 0.000 0.287 166 V C -1.991 173.580 176.094 -0.872 0.000 1.051 166 V CA -1.596 60.288 62.300 -0.694 0.000 1.010 166 V CB 0.892 31.988 31.823 -1.212 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.136 nan 4.420 nan 0.000 0.279 167 P C -0.885 176.191 177.300 -0.373 0.000 1.318 167 P CA -0.351 62.530 63.100 -0.366 0.000 0.819 167 P CB 0.240 31.828 31.700 -0.188 0.000 0.927 168 W N 4.072 125.395 121.300 0.040 0.000 2.237 168 W HA 0.455 5.116 4.660 0.001 0.000 0.335 168 W C 0.124 176.663 176.519 0.032 0.000 1.230 168 W CA -0.788 56.585 57.345 0.047 0.000 1.253 168 W CB 0.807 30.310 29.460 0.071 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.714 125.153 121.223 0.360 0.000 2.410 169 L HA 0.466 4.806 4.340 0.001 0.000 0.270 169 L C -0.989 175.981 176.870 0.166 0.000 0.983 169 L CA -1.081 53.878 54.840 0.198 0.000 0.822 169 L CB 1.340 43.492 42.059 0.155 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.328 124.609 121.223 0.096 0.000 2.534 170 L HA 0.188 4.528 4.340 0.001 0.000 0.271 170 L C 1.214 178.119 176.870 0.060 0.000 1.178 170 L CA 1.026 55.889 54.840 0.039 0.000 0.907 170 L CB 0.999 43.065 42.059 0.013 0.000 1.164 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.151 120.876 115.700 0.041 0.000 2.371 171 S HA 0.194 4.665 4.470 0.001 0.000 0.221 171 S C 0.040 174.780 174.600 0.233 0.000 1.036 171 S CA 0.708 58.986 58.200 0.131 0.000 0.965 171 S CB -0.057 63.235 63.200 0.153 0.000 0.845 171 S HN 0.685 nan 8.310 nan 0.000 0.475 172 F N -0.232 119.722 119.950 0.006 0.000 2.740 172 F HA 0.596 5.123 4.527 0.001 0.000 0.312 172 F C -1.405 174.393 175.800 -0.003 0.000 1.121 172 F CA -1.212 56.791 58.000 0.005 0.000 0.977 172 F CB 0.846 39.850 39.000 0.007 0.000 1.265 172 F HN -0.060 nan 8.300 nan 0.000 0.443 173 K N 3.869 124.299 120.400 0.050 0.000 2.507 173 K HA 0.593 4.913 4.320 0.001 0.000 0.252 173 K C -1.703 174.993 176.600 0.159 0.000 0.943 173 K CA -0.764 55.487 56.287 -0.059 0.000 0.808 173 K CB 1.988 34.458 32.500 -0.050 0.000 1.142 173 K HN 1.021 nan 8.250 nan 0.000 0.426 174 R N 3.027 123.633 120.500 0.177 0.000 2.534 174 R HA 0.510 4.850 4.340 0.001 0.000 0.301 174 R C -0.363 176.005 176.300 0.114 0.000 0.961 174 R CA 0.470 56.695 56.100 0.207 0.000 0.871 174 R CB 1.525 32.019 30.300 0.324 0.000 1.170 174 R HN 0.958 nan 8.270 nan 0.000 0.446 175 G N 1.410 110.260 108.800 0.083 0.000 2.615 175 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 175 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 175 G C 0.048 174.975 174.900 0.044 0.000 1.339 175 G CA 0.023 45.158 45.100 0.060 0.000 0.884 175 G HN 0.767 nan 8.290 nan 0.000 0.559 176 S N -1.682 114.042 115.700 0.041 0.000 2.733 176 S HA 0.598 5.068 4.470 0.001 0.000 0.247 176 S C 1.985 176.609 174.600 0.040 0.000 1.043 176 S CA 1.094 59.313 58.200 0.032 0.000 1.066 176 S CB 0.881 64.097 63.200 0.026 0.000 1.045 176 S HN 2.118 nan 8.310 nan 0.000 0.586 177 A N 1.505 124.365 122.820 0.067 0.000 2.016 177 A HA 0.486 4.806 4.320 0.001 0.000 0.217 177 A C 0.722 178.366 177.584 0.099 0.000 1.162 177 A CA 0.552 52.658 52.037 0.114 0.000 0.662 177 A CB -0.238 18.871 19.000 0.183 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.843 120.409 121.223 0.048 0.000 2.354 178 L HA 0.621 4.961 4.340 0.001 0.000 0.269 178 L C -0.482 176.346 176.870 -0.069 0.000 1.005 178 L CA -0.519 54.297 54.840 -0.039 0.000 0.819 178 L CB 2.155 44.174 42.059 -0.067 0.000 1.311 178 L HN 0.197 nan 8.230 nan 0.000 0.423 179 E N 0.695 120.835 120.200 -0.100 0.000 2.408 179 E HA 0.273 4.623 4.350 0.001 0.000 0.275 179 E C -1.585 174.951 176.600 -0.107 0.000 0.935 179 E CA -0.769 55.580 56.400 -0.086 0.000 0.775 179 E CB 2.941 32.607 29.700 -0.057 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.333 122.483 120.200 -0.084 0.000 2.197 180 E HA 0.228 4.578 4.350 0.001 0.000 0.281 180 E C -1.255 175.323 176.600 -0.037 0.000 0.995 180 E CA -0.311 56.047 56.400 -0.070 0.000 0.808 180 E CB 1.143 30.814 29.700 -0.048 0.000 1.093 180 E HN 0.285 nan 8.360 nan 0.000 0.394 181 K N 4.386 124.771 120.400 -0.026 0.000 2.637 181 K HA 0.098 4.418 4.320 0.001 0.000 0.248 181 K C -1.069 175.530 176.600 -0.002 0.000 0.971 181 K CA -0.274 56.002 56.287 -0.018 0.000 0.858 181 K CB 0.749 33.230 32.500 -0.033 0.000 1.170 181 K HN 0.660 nan 8.250 nan 0.000 0.443 182 E N 3.228 123.430 120.200 0.004 0.000 2.228 182 E HA -0.349 4.001 4.350 0.001 0.000 0.213 182 E C -0.462 176.155 176.600 0.029 0.000 1.282 182 E CA 0.726 57.127 56.400 0.003 0.000 0.707 182 E CB -1.114 28.573 29.700 -0.022 0.000 1.150 182 E HN 0.903 nan 8.360 nan 0.000 0.362 183 N N -0.644 118.106 118.700 0.083 0.000 2.741 183 N HA -0.210 4.531 4.740 0.001 0.000 0.251 183 N C -0.727 174.945 175.510 0.270 0.000 1.112 183 N CA 1.783 54.953 53.050 0.199 0.000 0.750 183 N CB -0.171 38.401 38.487 0.141 0.000 1.119 183 N HN 0.355 nan 8.380 nan 0.000 0.561 184 K N 0.063 120.547 120.400 0.139 0.000 2.444 184 K HA 0.566 4.886 4.320 0.001 0.000 0.252 184 K C -0.282 176.318 176.600 0.000 0.000 0.993 184 K CA -0.684 55.675 56.287 0.119 0.000 0.847 184 K CB 1.698 34.236 32.500 0.065 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.631 123.161 120.570 -0.066 0.000 2.315 185 I HA 0.177 4.347 4.170 0.001 0.000 0.291 185 I C -0.772 175.242 176.117 -0.171 0.000 1.006 185 I CA -0.828 60.347 61.300 -0.207 0.000 1.265 185 I CB 0.925 38.675 38.000 -0.417 0.000 1.387 185 I HN 0.253 nan 8.210 nan 0.000 0.475 186 L N 8.589 129.719 121.223 -0.155 0.000 2.282 186 L HA 0.458 4.799 4.340 0.001 0.000 0.288 186 L C -0.414 176.358 176.870 -0.164 0.000 1.033 186 L CA -0.279 54.479 54.840 -0.137 0.000 0.807 186 L CB 1.535 43.539 42.059 -0.092 0.000 1.209 186 L HN 0.261 nan 8.230 nan 0.000 0.423 187 V N 6.333 126.134 119.914 -0.189 0.000 2.530 187 V HA 0.337 4.457 4.120 0.001 0.000 0.282 187 V C 0.759 176.797 176.094 -0.092 0.000 1.048 187 V CA -0.410 61.772 62.300 -0.196 0.000 0.997 187 V CB 1.001 32.661 31.823 -0.271 0.000 0.987 187 V HN 0.771 nan 8.190 nan 0.000 0.477 188 K N 2.761 123.144 120.400 -0.029 0.000 2.402 188 K HA 0.370 4.690 4.320 0.001 0.000 0.204 188 K C 0.033 176.652 176.600 0.032 0.000 1.056 188 K CA 0.118 56.403 56.287 -0.004 0.000 1.069 188 K CB 1.166 33.666 32.500 0.000 0.000 0.888 188 K HN 0.693 nan 8.250 nan 0.000 0.546 189 E N 0.963 121.214 120.200 0.085 0.000 2.287 189 E HA 0.175 4.525 4.350 0.001 0.000 0.274 189 E C -1.240 175.453 176.600 0.156 0.000 0.896 189 E CA -0.239 56.222 56.400 0.101 0.000 0.788 189 E CB 1.877 31.637 29.700 0.100 0.000 1.244 189 E HN -0.141 nan 8.360 nan 0.000 0.408 190 T N 1.601 116.204 114.554 0.082 0.000 2.946 190 T HA 0.437 4.787 4.350 0.001 0.000 0.311 190 T C 0.337 175.077 174.700 0.066 0.000 1.063 190 T CA 0.513 62.659 62.100 0.077 0.000 1.139 190 T CB 0.764 69.642 68.868 0.016 0.000 0.994 190 T HN 0.713 nan 8.240 nan 0.000 0.547 191 G N 1.228 110.076 108.800 0.080 0.000 2.317 191 G HA2 0.385 4.345 3.960 0.001 0.000 0.293 191 G HA3 0.385 4.345 3.960 0.001 0.000 0.293 191 G C -2.243 172.559 174.900 -0.163 0.000 1.287 191 G CA -0.973 44.052 45.100 -0.125 0.000 0.850 191 G HN 0.481 nan 8.290 nan 0.000 0.515 192 Y N -0.066 120.176 120.300 -0.096 0.000 2.326 192 Y HA 0.727 5.277 4.550 0.001 0.000 0.337 192 Y C -0.140 175.681 175.900 -0.130 0.000 1.023 192 Y CA -0.296 57.819 58.100 0.026 0.000 1.143 192 Y CB 1.258 39.732 38.460 0.024 0.000 1.183 192 Y HN 0.361 nan 8.280 nan 0.000 0.485 193 F N 2.820 122.922 119.950 0.253 0.000 2.579 193 F HA 0.430 4.957 4.527 0.001 0.000 0.324 193 F C -0.830 175.147 175.800 0.294 0.000 1.058 193 F CA -1.506 56.626 58.000 0.220 0.000 0.944 193 F CB 1.304 40.376 39.000 0.120 0.000 1.245 193 F HN 0.256 nan 8.300 nan 0.000 0.477 194 F N 4.022 124.173 119.950 0.334 0.000 2.332 194 F HA 0.659 5.186 4.527 0.001 0.000 0.368 194 F C -0.880 175.091 175.800 0.285 0.000 1.110 194 F CA -1.037 57.116 58.000 0.256 0.000 1.087 194 F CB 0.170 39.284 39.000 0.190 0.000 1.235 194 F HN 0.236 nan 8.300 nan 0.000 0.470 195 I N 7.515 127.934 120.570 -0.252 0.000 2.437 195 I HA 0.379 4.550 4.170 0.001 0.000 0.298 195 I C -1.082 174.749 176.117 -0.476 0.000 0.984 195 I CA -1.060 60.091 61.300 -0.248 0.000 1.214 195 I CB 1.419 39.425 38.000 0.009 0.000 1.365 195 I HN 0.598 nan 8.210 nan 0.000 0.469 196 Y N 2.651 122.720 120.300 -0.384 0.000 2.544 196 Y HA 0.909 5.459 4.550 0.001 0.000 0.342 196 Y C -0.546 175.275 175.900 -0.132 0.000 1.062 196 Y CA -1.180 56.678 58.100 -0.404 0.000 1.023 196 Y CB 1.799 40.067 38.460 -0.320 0.000 1.308 196 Y HN 0.627 nan 8.280 nan 0.000 0.457 197 G N 1.848 110.510 108.800 -0.231 0.000 2.759 197 G HA2 0.491 4.452 3.960 0.001 0.000 0.297 197 G HA3 0.491 4.452 3.960 0.001 0.000 0.297 197 G C -2.571 172.113 174.900 -0.360 0.000 1.434 197 G CA -0.952 44.023 45.100 -0.208 0.000 0.980 197 G HN 0.889 nan 8.290 nan 0.000 0.531 198 Q N 0.810 120.273 119.800 -0.562 0.000 2.331 198 Q HA 0.726 5.066 4.340 0.001 0.000 0.272 198 Q C -1.765 173.944 176.000 -0.486 0.000 1.062 198 Q CA -0.717 54.806 55.803 -0.467 0.000 0.806 198 Q CB 2.919 31.334 28.738 -0.538 0.000 1.312 198 Q HN 0.478 nan 8.270 nan 0.000 0.431 199 V N 3.374 123.115 119.914 -0.288 0.000 2.789 199 V HA 0.456 4.577 4.120 0.001 0.000 0.311 199 V C -1.169 174.715 176.094 -0.349 0.000 1.073 199 V CA -0.920 61.141 62.300 -0.399 0.000 0.921 199 V CB 1.856 33.308 31.823 -0.618 0.000 1.009 199 V HN 0.772 nan 8.190 nan 0.000 0.426 200 L N 4.863 125.873 121.223 -0.354 0.000 2.262 200 L HA 0.570 4.911 4.340 0.001 0.000 0.288 200 L C -1.069 175.612 176.870 -0.314 0.000 1.035 200 L CA -0.077 54.643 54.840 -0.201 0.000 0.820 200 L CB 0.320 42.333 42.059 -0.076 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.545 122.851 120.300 0.010 0.000 2.308 201 Y HA 0.427 4.977 4.550 0.001 0.000 0.329 201 Y C 1.364 177.263 175.900 -0.001 0.000 1.111 201 Y CA 0.022 58.121 58.100 -0.002 0.000 1.179 201 Y CB 1.491 39.947 38.460 -0.007 0.000 1.201 201 Y HN 0.674 nan 8.280 nan 0.000 0.483 202 T N -2.339 112.287 114.554 0.121 0.000 3.288 202 T HA 0.127 4.477 4.350 0.001 0.000 0.293 202 T C -0.383 174.360 174.700 0.072 0.000 1.008 202 T CA -0.558 61.586 62.100 0.074 0.000 0.929 202 T CB -0.161 68.727 68.868 0.033 0.000 1.152 202 T HN 0.515 nan 8.240 nan 0.000 0.517 203 D N 1.246 121.708 120.400 0.104 0.000 2.255 203 D HA 0.313 4.954 4.640 0.001 0.000 0.249 203 D C 0.730 177.056 176.300 0.043 0.000 1.078 203 D CA -0.383 53.659 54.000 0.070 0.000 0.896 203 D CB 2.017 42.867 40.800 0.084 0.000 1.194 203 D HN 0.035 nan 8.370 nan 0.000 0.429 204 K N 0.640 121.060 120.400 0.034 0.000 2.365 204 K HA 0.045 4.365 4.320 0.001 0.000 0.197 204 K C 0.352 176.974 176.600 0.036 0.000 1.042 204 K CA 0.249 56.555 56.287 0.032 0.000 0.987 204 K CB -0.040 32.478 32.500 0.030 0.000 0.779 204 K HN 0.356 nan 8.250 nan 0.000 0.484 205 T N 1.047 115.620 114.554 0.032 0.000 2.934 205 T HA -0.137 4.214 4.350 0.001 0.000 0.321 205 T C 0.929 175.660 174.700 0.052 0.000 1.080 205 T CA 0.657 62.792 62.100 0.058 0.000 1.132 205 T CB 0.145 69.024 68.868 0.018 0.000 1.039 205 T HN 0.404 nan 8.240 nan 0.000 0.543 206 Y N 1.276 121.553 120.300 -0.040 0.000 2.298 206 Y HA 0.180 4.731 4.550 0.001 0.000 0.287 206 Y C 0.640 176.506 175.900 -0.057 0.000 1.164 206 Y CA 0.495 58.571 58.100 -0.041 0.000 1.229 206 Y CB 0.075 38.513 38.460 -0.036 0.000 0.977 206 Y HN 0.608 nan 8.280 nan 0.000 0.538 207 A N 1.388 123.672 122.820 -0.894 0.000 2.465 207 A HA 0.651 4.972 4.320 0.001 0.000 0.292 207 A C -0.946 176.298 177.584 -0.566 0.000 1.041 207 A CA -0.925 50.627 52.037 -0.807 0.000 0.718 207 A CB 1.071 19.378 19.000 -1.155 0.000 1.266 207 A HN 0.197 nan 8.150 nan 0.000 0.403 208 M N 0.928 120.222 119.600 -0.510 0.000 2.777 208 M HA 0.899 5.380 4.480 0.001 0.000 0.307 208 M C 0.494 176.309 176.300 -0.807 0.000 1.228 208 M CA -0.107 54.784 55.300 -0.681 0.000 0.871 208 M CB 1.660 33.746 32.600 -0.857 0.000 1.721 208 M HN 1.641 nan 8.290 nan 0.000 0.487 209 G N 0.151 108.371 108.800 -0.966 0.000 2.337 209 G HA2 0.451 4.412 3.960 0.001 0.000 0.298 209 G HA3 0.451 4.412 3.960 0.001 0.000 0.298 209 G C -2.013 172.826 174.900 -0.103 0.000 1.335 209 G CA -0.781 44.001 45.100 -0.531 0.000 0.875 209 G HN 1.098 nan 8.290 nan 0.000 0.579 210 H N -2.092 116.984 119.070 0.010 0.000 2.960 210 H HA 0.834 5.391 4.556 0.001 0.000 0.338 210 H C -0.953 174.354 175.328 -0.034 0.000 1.261 210 H CA -1.300 54.752 56.048 0.007 0.000 1.136 210 H CB 1.535 31.318 29.762 0.036 0.000 1.875 210 H HN 0.557 nan 8.280 nan 0.000 0.550 211 L N 1.470 122.734 121.223 0.069 0.000 2.362 211 L HA 0.477 4.817 4.340 0.001 0.000 0.275 211 L C -0.710 176.165 176.870 0.010 0.000 0.998 211 L CA -0.844 54.004 54.840 0.012 0.000 0.820 211 L CB 2.041 44.087 42.059 -0.022 0.000 1.270 211 L HN 0.526 nan 8.230 nan 0.000 0.415 212 I N 3.292 123.891 120.570 0.049 0.000 2.287 212 I HA 0.249 4.419 4.170 0.001 0.000 0.290 212 I C -0.122 176.002 176.117 0.013 0.000 1.069 212 I CA -0.142 61.183 61.300 0.041 0.000 1.237 212 I CB 0.964 39.094 38.000 0.216 0.000 1.418 212 I HN 0.654 nan 8.210 nan 0.000 0.481 213 Q N 5.949 125.740 119.800 -0.014 0.000 2.248 213 Q HA 0.591 4.931 4.340 0.001 0.000 0.263 213 Q C -0.411 175.581 176.000 -0.012 0.000 1.007 213 Q CA -0.972 54.811 55.803 -0.033 0.000 0.877 213 Q CB 2.720 31.428 28.738 -0.049 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.150 121.626 120.500 -0.041 0.000 2.480 214 R HA 0.306 4.646 4.340 0.001 0.000 0.306 214 R C -1.177 175.097 176.300 -0.043 0.000 0.958 214 R CA -0.559 55.514 56.100 -0.044 0.000 0.861 214 R CB 0.909 31.171 30.300 -0.063 0.000 1.171 214 R HN 0.490 nan 8.270 nan 0.000 0.445 215 K N 4.450 124.824 120.400 -0.044 0.000 2.300 215 K HA 0.194 4.515 4.320 0.001 0.000 0.264 215 K C -0.597 175.970 176.600 -0.055 0.000 1.083 215 K CA -0.459 55.802 56.287 -0.043 0.000 0.958 215 K CB 1.353 33.829 32.500 -0.040 0.000 1.318 215 K HN 0.391 nan 8.250 nan 0.000 0.448 216 K N 1.200 121.573 120.400 -0.044 0.000 2.489 216 K HA -0.061 4.260 4.320 0.001 0.000 0.278 216 K C 1.041 177.606 176.600 -0.060 0.000 1.000 216 K CA -0.193 56.066 56.287 -0.046 0.000 1.012 216 K CB 0.995 33.491 32.500 -0.006 0.000 0.903 216 K HN 0.250 nan 8.250 nan 0.000 0.485 217 V N 3.729 123.579 119.914 -0.108 0.000 2.878 217 V HA -0.071 4.049 4.120 0.001 0.000 0.250 217 V C 0.129 176.214 176.094 -0.014 0.000 1.075 217 V CA 0.984 63.214 62.300 -0.115 0.000 1.096 217 V CB -0.181 31.507 31.823 -0.226 0.000 0.724 217 V HN 0.656 nan 8.190 nan 0.000 0.467 218 H N -0.505 118.512 119.070 -0.089 0.000 2.504 218 H HA 0.618 5.175 4.556 0.001 0.000 0.322 218 H C -0.982 174.215 175.328 -0.218 0.000 1.055 218 H CA -0.757 55.185 56.048 -0.178 0.000 1.231 218 H CB 1.665 31.385 29.762 -0.069 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.950 124.687 119.914 -0.295 0.000 2.638 219 V HA 0.302 4.422 4.120 0.001 0.000 0.306 219 V C -0.847 174.960 176.094 -0.479 0.000 1.052 219 V CA -0.817 61.345 62.300 -0.231 0.000 0.885 219 V CB 1.422 33.179 31.823 -0.110 0.000 0.999 219 V HN 0.547 nan 8.190 nan 0.000 0.424 220 F N 1.871 121.828 119.950 0.011 0.000 2.508 220 F HA 0.784 5.311 4.527 0.001 0.000 0.325 220 F C 1.196 176.996 175.800 0.001 0.000 1.090 220 F CA 0.420 58.420 58.000 -0.001 0.000 0.945 220 F CB 1.832 40.829 39.000 -0.005 0.000 1.156 220 F HN 0.837 nan 8.300 nan 0.000 0.463 221 G N 2.253 111.154 108.800 0.168 0.000 2.684 221 G HA2 -0.397 3.564 3.960 0.001 0.000 0.332 221 G HA3 -0.397 3.564 3.960 0.001 0.000 0.332 221 G C 0.577 175.516 174.900 0.065 0.000 1.306 221 G CA 0.811 45.970 45.100 0.098 0.000 1.002 221 G HN 0.898 nan 8.290 nan 0.000 0.545 222 D N 1.633 122.067 120.400 0.058 0.000 2.352 222 D HA 0.156 4.796 4.640 0.001 0.000 0.236 222 D C 0.725 177.052 176.300 0.045 0.000 1.148 222 D CA 0.499 54.523 54.000 0.041 0.000 0.844 222 D CB -0.309 40.510 40.800 0.031 0.000 0.933 222 D HN 0.670 nan 8.370 nan 0.000 0.507 223 E N 0.174 120.412 120.200 0.065 0.000 2.418 223 E HA 0.178 4.528 4.350 0.001 0.000 0.261 223 E C -0.101 176.522 176.600 0.038 0.000 1.070 223 E CA -0.219 56.220 56.400 0.065 0.000 0.931 223 E CB 1.072 30.837 29.700 0.107 0.000 0.954 223 E HN 0.267 nan 8.360 nan 0.000 0.439 224 L N 2.057 123.298 121.223 0.031 0.000 2.289 224 L HA 0.065 4.406 4.340 0.001 0.000 0.285 224 L C 1.472 178.349 176.870 0.011 0.000 1.049 224 L CA -0.193 54.657 54.840 0.017 0.000 0.804 224 L CB 1.421 43.488 42.059 0.014 0.000 1.195 224 L HN 0.617 nan 8.230 nan 0.000 0.428 225 S N 2.808 118.509 115.700 0.001 0.000 2.428 225 S HA -0.031 4.439 4.470 0.001 0.000 0.230 225 S C 0.343 174.935 174.600 -0.014 0.000 1.014 225 S CA 0.198 58.393 58.200 -0.008 0.000 0.957 225 S CB -0.069 63.121 63.200 -0.016 0.000 0.784 225 S HN 0.398 nan 8.310 nan 0.000 0.499 226 L N 2.258 123.474 121.223 -0.013 0.000 2.298 226 L HA 0.629 4.969 4.340 0.001 0.000 0.284 226 L C -1.130 175.726 176.870 -0.024 0.000 1.013 226 L CA -0.538 54.289 54.840 -0.021 0.000 0.824 226 L CB 1.735 43.781 42.059 -0.022 0.000 1.221 226 L HN 0.023 nan 8.230 nan 0.000 0.418 227 V N 3.422 123.314 119.914 -0.037 0.000 2.555 227 V HA 0.484 4.605 4.120 0.001 0.000 0.302 227 V C -0.011 176.038 176.094 -0.075 0.000 1.038 227 V CA -0.610 61.660 62.300 -0.049 0.000 0.887 227 V CB 2.125 33.916 31.823 -0.053 0.000 0.991 227 V HN 0.758 nan 8.190 nan 0.000 0.434 228 T N 6.158 120.663 114.554 -0.081 0.000 2.727 228 T HA 0.392 4.743 4.350 0.001 0.000 0.298 228 T C 1.187 175.771 174.700 -0.194 0.000 0.942 228 T CA -0.190 61.849 62.100 -0.102 0.000 0.997 228 T CB 0.755 69.585 68.868 -0.064 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.325 123.364 121.223 -0.306 0.000 2.049 229 L HA 0.261 4.602 4.340 0.001 0.000 0.203 229 L C -0.124 176.141 176.870 -1.009 0.000 1.074 229 L CA 1.155 55.554 54.840 -0.735 0.000 0.749 229 L CB 0.024 41.530 42.059 -0.921 0.000 0.907 229 L HN 0.529 nan 8.230 nan 0.000 0.439 230 F N -1.064 118.880 119.950 -0.010 0.000 2.601 230 F HA 0.506 5.033 4.527 0.001 0.000 0.309 230 F C -0.257 175.512 175.800 -0.051 0.000 1.089 230 F CA -1.035 56.952 58.000 -0.023 0.000 0.940 230 F CB 1.468 40.454 39.000 -0.024 0.000 1.273 230 F HN -0.146 nan 8.300 nan 0.000 0.450 231 R N 0.836 121.398 120.500 0.102 0.000 2.574 231 R HA 0.807 5.148 4.340 0.001 0.000 0.288 231 R C -1.998 174.239 176.300 -0.106 0.000 1.004 231 R CA -0.516 55.562 56.100 -0.037 0.000 0.895 231 R CB 1.416 31.686 30.300 -0.050 0.000 1.191 231 R HN 0.803 nan 8.270 nan 0.000 0.444 232 c N 4.644 123.064 118.600 -0.299 0.000 2.358 232 c HA 0.790 5.361 4.570 0.001 0.000 0.342 232 c C -0.127 173.785 174.090 -0.297 0.000 1.234 232 c CA -0.518 55.627 56.329 -0.307 0.000 1.969 232 c CB 0.385 42.590 42.510 -0.508 0.000 2.346 232 c HN 0.911 nan 8.230 nan 0.000 0.525 233 I N 5.022 125.476 120.570 -0.194 0.000 2.680 233 I HA 0.396 4.566 4.170 0.001 0.000 0.291 233 I C -1.722 174.291 176.117 -0.173 0.000 1.244 233 I CA -0.138 61.031 61.300 -0.219 0.000 1.042 233 I CB 1.728 39.614 38.000 -0.191 0.000 1.277 233 I HN 0.577 nan 8.210 nan 0.000 0.423 234 Q N 5.660 125.325 119.800 -0.226 0.000 2.323 234 Q HA 0.443 4.784 4.340 0.001 0.000 0.271 234 Q C -1.233 174.650 176.000 -0.194 0.000 1.048 234 Q CA -0.864 54.844 55.803 -0.158 0.000 0.792 234 Q CB 2.647 31.331 28.738 -0.090 0.000 1.280 234 Q HN 0.607 nan 8.270 nan 0.000 0.441 235 N N 2.280 120.901 118.700 -0.131 0.000 2.513 235 N HA 0.281 5.021 4.740 0.001 0.000 0.268 235 N C -0.327 175.135 175.510 -0.080 0.000 1.180 235 N CA 0.211 53.187 53.050 -0.122 0.000 0.948 235 N CB 0.710 39.166 38.487 -0.052 0.000 1.083 235 N HN 0.389 nan 8.380 nan 0.000 0.455 236 M N 2.371 121.926 119.600 -0.075 0.000 2.578 236 M HA 0.503 4.983 4.480 0.001 0.000 0.321 236 M C -1.977 174.327 176.300 0.007 0.000 1.182 236 M CA -2.011 53.272 55.300 -0.028 0.000 0.965 236 M CB 1.080 33.658 32.600 -0.036 0.000 1.694 236 M HN 0.301 nan 8.290 nan 0.000 0.461 237 P HA 0.366 nan 4.420 nan 0.000 0.297 237 P C -0.424 176.892 177.300 0.027 0.000 1.307 237 P CA -0.236 62.878 63.100 0.023 0.000 0.773 237 P CB 1.326 33.039 31.700 0.022 0.000 1.265 238 E N -1.220 118.995 120.200 0.026 0.000 2.472 238 E HA 0.077 4.427 4.350 0.001 0.000 0.196 238 E C -0.171 176.442 176.600 0.021 0.000 1.033 238 E CA 0.409 56.824 56.400 0.025 0.000 0.886 238 E CB 0.249 29.963 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.117 113.449 114.554 0.021 0.000 2.881 239 T HA 0.455 4.805 4.350 0.001 0.000 0.291 239 T C 0.061 174.773 174.700 0.021 0.000 0.990 239 T CA -0.827 61.285 62.100 0.019 0.000 0.976 239 T CB 1.132 70.010 68.868 0.016 0.000 0.970 239 T HN 0.101 nan 8.240 nan 0.000 0.438 240 L N 0.601 121.837 121.223 0.021 0.000 3.550 240 L HA -0.095 4.246 4.340 0.001 0.000 0.523 240 L C -2.430 174.457 176.870 0.028 0.000 1.312 240 L CA -0.600 54.254 54.840 0.023 0.000 0.864 240 L CB -1.492 40.580 42.059 0.021 0.000 1.592 240 L HN 0.519 nan 8.230 nan 0.000 0.859 241 P HA 0.223 nan 4.420 nan 0.000 0.271 241 P C -0.425 176.906 177.300 0.051 0.000 1.226 241 P CA 0.179 63.304 63.100 0.041 0.000 0.765 241 P CB 0.572 32.299 31.700 0.045 0.000 0.835 242 N N 2.242 120.975 118.700 0.055 0.000 2.751 242 N HA 0.205 4.945 4.740 0.001 0.000 0.234 242 N C -1.342 174.211 175.510 0.072 0.000 1.403 242 N CA -0.470 52.616 53.050 0.060 0.000 0.747 242 N CB 0.233 38.747 38.487 0.045 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.515 119.279 118.700 0.107 0.000 2.354 243 N HA 0.360 5.101 4.740 0.001 0.000 0.287 243 N C -0.631 174.986 175.510 0.178 0.000 1.016 243 N CA -0.362 52.760 53.050 0.121 0.000 0.871 243 N CB 1.697 40.245 38.487 0.103 0.000 1.299 243 N HN 0.414 nan 8.380 nan 0.000 0.482 244 S N 0.305 116.089 115.700 0.141 0.000 2.672 244 S HA 0.585 5.055 4.470 0.001 0.000 0.276 244 S C -0.192 174.531 174.600 0.203 0.000 1.207 244 S CA -0.571 57.716 58.200 0.145 0.000 1.002 244 S CB 1.434 64.700 63.200 0.110 0.000 0.998 244 S HN 0.551 nan 8.310 nan 0.000 0.542 245 c N 2.469 121.218 118.600 0.248 0.000 2.505 245 c HA 0.648 5.218 4.570 0.001 0.000 0.342 245 c C -1.433 172.846 174.090 0.315 0.000 1.121 245 c CA -0.581 55.916 56.329 0.279 0.000 1.306 245 c CB -0.170 42.555 42.510 0.359 0.000 1.897 245 c HN 0.908 nan 8.230 nan 0.000 0.446 246 Y N 3.767 124.140 120.300 0.122 0.000 2.429 246 Y HA 0.771 5.322 4.550 0.001 0.000 0.342 246 Y C -0.142 175.813 175.900 0.092 0.000 1.004 246 Y CA -0.072 58.098 58.100 0.116 0.000 1.075 246 Y CB 1.734 40.261 38.460 0.112 0.000 1.214 246 Y HN 0.622 nan 8.280 nan 0.000 0.455 247 S N 3.567 119.099 115.700 -0.280 0.000 2.535 247 S HA 0.909 5.380 4.470 0.001 0.000 0.272 247 S C -1.837 172.472 174.600 -0.484 0.000 1.149 247 S CA 0.030 58.130 58.200 -0.167 0.000 0.888 247 S CB 0.827 63.987 63.200 -0.067 0.000 1.110 247 S HN 1.303 nan 8.310 nan 0.000 0.463 248 A N 2.107 124.677 122.820 -0.417 0.000 2.604 248 A HA 0.971 5.291 4.320 0.001 0.000 0.295 248 A C -0.143 176.926 177.584 -0.859 0.000 1.067 248 A CA -0.118 51.504 52.037 -0.691 0.000 0.683 248 A CB 1.107 19.846 19.000 -0.436 0.000 1.281 248 A HN 1.614 nan 8.150 nan 0.000 0.407 249 G N -0.416 107.612 108.800 -1.287 0.000 2.606 249 G HA2 0.590 4.551 3.960 0.001 0.000 0.300 249 G HA3 0.590 4.551 3.960 0.001 0.000 0.300 249 G C -1.532 173.334 174.900 -0.057 0.000 1.360 249 G CA -0.586 44.103 45.100 -0.685 0.000 0.783 249 G HN 0.786 nan 8.290 nan 0.000 0.484 250 I N 0.655 121.445 120.570 0.366 0.000 2.460 250 I HA 0.673 4.843 4.170 0.001 0.000 0.298 250 I C 0.355 176.759 176.117 0.478 0.000 0.989 250 I CA -0.687 60.874 61.300 0.434 0.000 1.173 250 I CB 1.873 40.084 38.000 0.351 0.000 1.338 250 I HN 0.733 nan 8.210 nan 0.000 0.456 251 A N 4.756 127.841 122.820 0.441 0.000 2.572 251 A HA 0.680 5.001 4.320 0.001 0.000 0.295 251 A C -1.160 176.641 177.584 0.362 0.000 1.072 251 A CA -0.763 51.477 52.037 0.339 0.000 0.691 251 A CB 1.823 20.953 19.000 0.217 0.000 1.291 251 A HN 0.599 nan 8.150 nan 0.000 0.404 252 K N 1.483 122.034 120.400 0.251 0.000 2.248 252 K HA 0.669 4.989 4.320 0.001 0.000 0.281 252 K C -1.402 175.227 176.600 0.048 0.000 1.054 252 K CA 0.092 56.420 56.287 0.068 0.000 0.903 252 K CB 0.156 32.622 32.500 -0.056 0.000 1.077 252 K HN 0.555 nan 8.250 nan 0.000 0.474 253 L N 2.948 124.225 121.223 0.090 0.000 2.346 253 L HA 0.501 4.842 4.340 0.001 0.000 0.274 253 L C -0.284 176.587 176.870 0.002 0.000 1.007 253 L CA -1.185 53.654 54.840 -0.002 0.000 0.818 253 L CB 1.986 43.931 42.059 -0.190 0.000 1.284 253 L HN 0.653 nan 8.230 nan 0.000 0.424 254 E N 1.343 121.506 120.200 -0.061 0.000 2.214 254 E HA 0.127 4.478 4.350 0.001 0.000 0.274 254 E C -0.602 175.932 176.600 -0.109 0.000 0.977 254 E CA -0.553 55.801 56.400 -0.076 0.000 0.827 254 E CB 1.358 30.986 29.700 -0.120 0.000 1.130 254 E HN 0.446 nan 8.360 nan 0.000 0.394 255 E N 2.287 122.439 120.200 -0.080 0.000 2.498 255 E HA 0.079 4.430 4.350 0.001 0.000 0.252 255 E C 0.237 176.754 176.600 -0.139 0.000 1.025 255 E CA 1.118 57.472 56.400 -0.077 0.000 0.938 255 E CB -0.316 29.363 29.700 -0.036 0.000 0.947 255 E HN 0.784 nan 8.360 nan 0.000 0.478 256 G N 4.292 113.015 108.800 -0.129 0.000 2.284 256 G HA2 -0.181 3.780 3.960 0.001 0.000 0.201 256 G HA3 -0.181 3.780 3.960 0.001 0.000 0.201 256 G C -0.121 174.695 174.900 -0.141 0.000 0.998 256 G CA -0.091 44.927 45.100 -0.136 0.000 0.651 256 G HN 0.607 nan 8.290 nan 0.000 0.489 257 D N 1.371 121.677 120.400 -0.157 0.000 2.357 257 D HA 0.520 5.161 4.640 0.001 0.000 0.242 257 D C 0.481 176.700 176.300 -0.135 0.000 1.153 257 D CA 0.467 54.383 54.000 -0.141 0.000 0.918 257 D CB 0.789 41.501 40.800 -0.147 0.000 1.181 257 D HN 0.539 nan 8.370 nan 0.000 0.435 258 E N 0.172 120.309 120.200 -0.106 0.000 2.293 258 E HA 0.463 4.813 4.350 0.001 0.000 0.270 258 E C -0.664 175.899 176.600 -0.061 0.000 0.879 258 E CA -0.680 55.667 56.400 -0.089 0.000 0.756 258 E CB 2.084 31.750 29.700 -0.057 0.000 1.208 258 E HN 0.179 nan 8.360 nan 0.000 0.428 259 L N 2.799 123.992 121.223 -0.049 0.000 2.317 259 L HA 0.434 4.775 4.340 0.001 0.000 0.281 259 L C -0.288 176.702 176.870 0.201 0.000 1.024 259 L CA -0.620 54.250 54.840 0.050 0.000 0.810 259 L CB 1.352 43.410 42.059 -0.002 0.000 1.240 259 L HN 0.555 nan 8.230 nan 0.000 0.427 260 Q N 3.203 123.130 119.800 0.211 0.000 2.379 260 Q HA 0.625 4.966 4.340 0.001 0.000 0.278 260 Q C -1.557 174.408 176.000 -0.059 0.000 1.068 260 Q CA -0.875 55.045 55.803 0.195 0.000 0.816 260 Q CB 2.998 31.855 28.738 0.199 0.000 1.387 260 Q HN 0.598 nan 8.270 nan 0.000 0.413 261 L N 1.915 122.983 121.223 -0.259 0.000 2.280 261 L HA 0.873 5.213 4.340 0.001 0.000 0.287 261 L C -1.360 175.366 176.870 -0.240 0.000 1.023 261 L CA -0.512 54.065 54.840 -0.438 0.000 0.819 261 L CB 1.216 42.757 42.059 -0.863 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.368 129.008 122.820 -0.300 0.000 2.355 262 A HA 0.693 5.013 4.320 0.001 0.000 0.317 262 A C -0.771 176.662 177.584 -0.252 0.000 1.094 262 A CA -0.571 51.118 52.037 -0.580 0.000 0.764 262 A CB 1.055 19.589 19.000 -0.777 0.000 1.230 262 A HN 0.714 nan 8.150 nan 0.000 0.448 263 I N 4.158 124.587 120.570 -0.236 0.000 2.306 263 I HA 0.270 4.441 4.170 0.001 0.000 0.288 263 I C -1.901 174.249 176.117 0.054 0.000 1.036 263 I CA -1.936 59.364 61.300 0.000 0.000 1.221 263 I CB 1.829 39.859 38.000 0.050 0.000 1.385 263 I HN 0.438 nan 8.210 nan 0.000 0.472 264 P HA 0.123 nan 4.420 nan 0.000 0.235 264 P C -0.611 176.606 177.300 -0.139 0.000 1.765 264 P CA 0.117 63.197 63.100 -0.034 0.000 1.034 264 P CB -0.091 31.616 31.700 0.012 0.000 1.984 265 R N 0.802 121.241 120.500 -0.100 0.000 2.561 265 R HA 0.279 4.619 4.340 0.001 0.000 0.266 265 R C -0.437 175.834 176.300 -0.048 0.000 1.091 265 R CA -0.752 55.302 56.100 -0.077 0.000 0.927 265 R CB 1.759 32.034 30.300 -0.043 0.000 1.240 265 R HN 0.243 nan 8.270 nan 0.000 0.449 266 E N 2.150 122.323 120.200 -0.045 0.000 2.344 266 E HA 0.001 4.351 4.350 0.001 0.000 0.270 266 E C -0.030 176.571 176.600 0.001 0.000 1.021 266 E CA -0.061 56.329 56.400 -0.017 0.000 0.887 266 E CB 0.432 30.120 29.700 -0.020 0.000 0.997 266 E HN 0.393 nan 8.360 nan 0.000 0.429 267 N N 1.534 120.242 118.700 0.014 0.000 2.688 267 N HA -0.218 4.523 4.740 0.001 0.000 0.258 267 N C -1.135 174.384 175.510 0.014 0.000 1.016 267 N CA 0.540 53.599 53.050 0.014 0.000 0.747 267 N CB -0.580 37.913 38.487 0.010 0.000 0.895 267 N HN 0.562 nan 8.380 nan 0.000 0.543 268 A N 1.304 124.135 122.820 0.019 0.000 2.498 268 A HA 0.119 4.439 4.320 0.001 0.000 0.239 268 A C 0.679 178.282 177.584 0.031 0.000 1.068 268 A CA 0.267 52.328 52.037 0.040 0.000 0.766 268 A CB 0.384 19.425 19.000 0.068 0.000 1.003 268 A HN 0.335 nan 8.150 nan 0.000 0.497 269 Q N 1.668 121.500 119.800 0.053 0.000 2.456 269 Q HA 0.425 4.766 4.340 0.001 0.000 0.234 269 Q C -0.176 175.841 176.000 0.028 0.000 1.061 269 Q CA 0.177 55.999 55.803 0.032 0.000 0.896 269 Q CB 0.431 29.192 28.738 0.038 0.000 1.233 269 Q HN 0.724 nan 8.270 nan 0.000 0.506 270 I N -2.355 118.190 120.570 -0.041 0.000 3.170 270 I HA 0.688 4.858 4.170 0.001 0.000 0.312 270 I C -0.116 175.937 176.117 -0.105 0.000 1.085 270 I CA -1.151 60.074 61.300 -0.126 0.000 0.999 270 I CB 2.139 39.989 38.000 -0.250 0.000 1.233 270 I HN 0.124 nan 8.210 nan 0.000 0.467 271 S N 1.381 117.005 115.700 -0.126 0.000 2.525 271 S HA 0.573 5.043 4.470 0.001 0.000 0.290 271 S C 0.013 174.562 174.600 -0.084 0.000 1.152 271 S CA -0.781 57.374 58.200 -0.075 0.000 1.072 271 S CB 0.886 64.058 63.200 -0.046 0.000 1.027 271 S HN 0.621 nan 8.310 nan 0.000 0.500 272 L N 3.257 124.447 121.223 -0.054 0.000 2.928 272 L HA 0.356 4.696 4.340 0.001 0.000 0.246 272 L C -0.351 176.524 176.870 0.007 0.000 1.239 272 L CA -0.260 54.550 54.840 -0.051 0.000 1.035 272 L CB 0.024 42.043 42.059 -0.067 0.000 1.360 272 L HN 0.525 nan 8.230 nan 0.000 0.529 273 D N 0.676 121.094 120.400 0.030 0.000 2.308 273 D HA 0.108 4.749 4.640 0.001 0.000 0.251 273 D C 1.249 177.625 176.300 0.126 0.000 1.127 273 D CA 0.118 54.159 54.000 0.067 0.000 0.876 273 D CB 2.265 43.102 40.800 0.062 0.000 1.176 273 D HN 0.172 nan 8.370 nan 0.000 0.446 274 G N 1.750 110.636 108.800 0.144 0.000 2.586 274 G HA2 -0.215 3.746 3.960 0.001 0.000 0.215 274 G HA3 -0.215 3.746 3.960 0.001 0.000 0.215 274 G C 0.825 175.878 174.900 0.255 0.000 1.128 274 G CA 0.318 45.545 45.100 0.211 0.000 0.774 274 G HN 0.502 nan 8.290 nan 0.000 0.543 275 D N -0.753 119.773 120.400 0.211 0.000 2.369 275 D HA 0.098 4.738 4.640 0.001 0.000 0.211 275 D C 1.422 177.928 176.300 0.345 0.000 1.077 275 D CA -0.091 54.038 54.000 0.215 0.000 0.842 275 D CB 0.425 41.299 40.800 0.124 0.000 0.947 275 D HN 0.170 nan 8.370 nan 0.000 0.509 276 V N -0.652 119.468 119.914 0.343 0.000 3.408 276 V HA 0.185 4.305 4.120 0.001 0.000 0.263 276 V C -0.256 175.911 176.094 0.120 0.000 1.503 276 V CA 0.745 63.198 62.300 0.255 0.000 1.046 276 V CB 0.992 32.890 31.823 0.125 0.000 0.851 276 V HN 0.127 nan 8.190 nan 0.000 0.435 277 T N 3.017 117.675 114.554 0.174 0.000 2.963 277 T HA 0.611 4.962 4.350 0.001 0.000 0.328 277 T C -0.981 173.916 174.700 0.328 0.000 1.048 277 T CA -0.179 61.942 62.100 0.036 0.000 1.033 277 T CB 0.479 69.334 68.868 -0.022 0.000 1.010 277 T HN 0.327 nan 8.240 nan 0.000 0.469 278 F N 1.119 121.232 119.950 0.271 0.000 2.664 278 F HA 0.931 5.458 4.527 0.001 0.000 0.317 278 F C -1.755 174.031 175.800 -0.025 0.000 1.108 278 F CA -2.027 56.092 58.000 0.198 0.000 0.957 278 F CB 1.400 40.509 39.000 0.182 0.000 1.365 278 F HN 0.328 nan 8.300 nan 0.000 0.475 279 F N 0.710 120.430 119.950 -0.382 0.000 2.605 279 F HA 0.824 5.351 4.527 0.001 0.000 0.320 279 F C -0.774 174.592 175.800 -0.723 0.000 1.159 279 F CA -1.112 56.460 58.000 -0.714 0.000 0.999 279 F CB 1.800 40.050 39.000 -1.251 0.000 1.258 279 F HN 0.999 nan 8.300 nan 0.000 0.464 280 G N 2.459 110.515 108.800 -1.241 0.000 2.660 280 G HA2 0.840 4.800 3.960 0.001 0.000 0.290 280 G HA3 0.840 4.800 3.960 0.001 0.000 0.290 280 G C -2.384 171.830 174.900 -1.145 0.000 1.432 280 G CA -0.376 43.980 45.100 -1.241 0.000 0.807 280 G HN 1.159 nan 8.290 nan 0.000 0.485 281 A N -0.511 122.001 122.820 -0.513 0.000 2.475 281 A HA 0.844 5.164 4.320 0.001 0.000 0.301 281 A C -1.692 176.003 177.584 0.186 0.000 1.059 281 A CA -0.627 51.331 52.037 -0.132 0.000 0.710 281 A CB 2.096 20.958 19.000 -0.230 0.000 1.288 281 A HN 1.785 nan 8.150 nan 0.000 0.408 282 L N 0.875 122.335 121.223 0.395 0.000 2.385 282 L HA 0.649 4.990 4.340 0.001 0.000 0.273 282 L C -0.335 176.729 176.870 0.323 0.000 0.990 282 L CA -0.363 54.698 54.840 0.368 0.000 0.821 282 L CB 1.790 44.095 42.059 0.410 0.000 1.279 282 L HN 0.704 nan 8.230 nan 0.000 0.412 283 K N 5.121 125.597 120.400 0.126 0.000 2.258 283 K HA 0.508 4.828 4.320 0.001 0.000 0.284 283 K C -1.014 175.488 176.600 -0.162 0.000 1.051 283 K CA -0.488 55.616 56.287 -0.305 0.000 0.923 283 K CB 0.600 32.827 32.500 -0.456 0.000 1.046 283 K HN 0.754 nan 8.250 nan 0.000 0.474 284 L N 5.174 126.302 121.223 -0.159 0.000 2.417 284 L HA 0.231 4.572 4.340 0.001 0.000 0.268 284 L C 0.609 177.439 176.870 -0.067 0.000 1.158 284 L CA -0.677 54.133 54.840 -0.050 0.000 0.819 284 L CB 0.504 42.576 42.059 0.020 0.000 1.112 284 L HN 0.599 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.201 121.223 -0.036 0.000 2.949 285 L HA 0.000 4.340 4.340 0.001 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502