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_X 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 0.000 176.095 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.537 118.094 114.554 0.005 0.000 2.893 143 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 143 T C -0.680 174.027 174.700 0.012 0.000 1.028 143 T CA -0.523 61.584 62.100 0.011 0.000 0.995 143 T CB 2.396 71.275 68.868 0.019 0.000 1.051 143 T HN 0.684 nan 8.240 nan 0.000 0.470 144 Q N 2.384 122.195 119.800 0.020 0.000 2.421 144 Q HA 0.228 4.568 4.340 -0.000 0.000 0.242 144 Q C -0.710 175.326 176.000 0.059 0.000 1.024 144 Q CA -0.675 55.143 55.803 0.024 0.000 0.891 144 Q CB 0.606 29.361 28.738 0.027 0.000 1.222 144 Q HN 0.512 nan 8.270 nan 0.000 0.483 145 D N 1.741 122.174 120.400 0.055 0.000 2.362 145 D HA 0.241 4.881 4.640 -0.000 0.000 0.242 145 D C -0.132 176.245 176.300 0.128 0.000 1.132 145 D CA 0.053 54.107 54.000 0.090 0.000 0.907 145 D CB 0.796 41.645 40.800 0.082 0.000 1.195 145 D HN 0.600 nan 8.370 nan 0.000 0.429 146 C N 0.029 119.409 119.300 0.134 0.000 3.302 146 C HA 0.762 5.222 4.460 -0.000 0.000 0.347 146 C C -1.201 173.731 174.990 -0.097 0.000 1.218 146 C CA -1.168 57.917 59.018 0.111 0.000 1.234 146 C CB 0.083 27.959 27.740 0.226 0.000 1.551 146 C HN 0.683 nan 8.230 nan 0.000 0.501 147 L N 1.405 122.468 121.223 -0.267 0.000 2.445 147 L HA 0.794 5.134 4.340 -0.000 0.000 0.262 147 L C -0.976 175.518 176.870 -0.627 0.000 0.974 147 L CA -0.059 54.452 54.840 -0.549 0.000 0.822 147 L CB 2.005 43.847 42.059 -0.361 0.000 1.339 147 L HN 1.039 nan 8.230 nan 0.000 0.409 148 Q N 3.791 123.110 119.800 -0.803 0.000 2.372 148 Q HA 0.700 5.040 4.340 -0.000 0.000 0.273 148 Q C -2.106 173.694 176.000 -0.333 0.000 1.078 148 Q CA -0.725 54.788 55.803 -0.484 0.000 0.806 148 Q CB 2.430 31.026 28.738 -0.238 0.000 1.332 148 Q HN 0.727 nan 8.270 nan 0.000 0.435 149 L N 4.390 125.444 121.223 -0.282 0.000 2.370 149 L HA 0.698 5.038 4.340 -0.000 0.000 0.266 149 L C -0.447 176.474 176.870 0.085 0.000 1.002 149 L CA -1.041 53.710 54.840 -0.149 0.000 0.818 149 L CB 1.987 43.810 42.059 -0.394 0.000 1.325 149 L HN 0.670 nan 8.230 nan 0.000 0.418 150 I N -0.824 119.944 120.570 0.330 0.000 2.828 150 I HA 0.826 4.996 4.170 -0.000 0.000 0.302 150 I C 0.045 176.505 176.117 0.571 0.000 1.101 150 I CA -1.008 60.580 61.300 0.479 0.000 1.031 150 I CB 2.064 40.248 38.000 0.306 0.000 1.231 150 I HN 0.624 nan 8.210 nan 0.000 0.427 151 A N 2.465 125.556 122.820 0.451 0.000 2.540 151 A HA 0.103 4.423 4.320 -0.000 0.000 0.239 151 A C -0.283 177.351 177.584 0.084 0.000 1.061 151 A CA 0.285 52.389 52.037 0.113 0.000 0.758 151 A CB -0.137 18.854 19.000 -0.015 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.650 122.052 120.400 0.003 0.000 2.467 152 D HA 0.295 4.935 4.640 -0.000 0.000 0.220 152 D C 1.205 177.495 176.300 -0.017 0.000 1.103 152 D CA 0.324 54.334 54.000 0.017 0.000 0.886 152 D CB 0.360 41.172 40.800 0.020 0.000 1.025 152 D HN 0.379 nan 8.370 nan 0.000 0.514 153 S N 2.665 118.364 115.700 -0.001 0.000 2.537 153 S HA -0.112 4.358 4.470 -0.000 0.000 0.240 153 S C 1.117 175.711 174.600 -0.010 0.000 0.981 153 S CA 0.375 58.569 58.200 -0.010 0.000 0.948 153 S CB 0.005 63.207 63.200 0.005 0.000 0.759 153 S HN 0.464 nan 8.310 nan 0.000 0.531 154 E N 1.089 121.287 120.200 -0.004 0.000 2.479 154 E HA 0.187 4.537 4.350 -0.000 0.000 0.193 154 E C -0.127 176.466 176.600 -0.011 0.000 1.049 154 E CA 0.264 56.662 56.400 -0.003 0.000 0.870 154 E CB 0.403 30.106 29.700 0.006 0.000 0.944 154 E HN 0.445 nan 8.360 nan 0.000 0.492 155 T N 2.118 116.658 114.554 -0.023 0.000 2.907 155 T HA 0.402 4.752 4.350 -0.000 0.000 0.292 155 T C -2.589 172.085 174.700 -0.043 0.000 1.043 155 T CA -1.346 60.736 62.100 -0.030 0.000 1.003 155 T CB 2.672 71.520 68.868 -0.034 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.271 nan 4.420 nan 0.000 0.284 156 P C -0.173 177.096 177.300 -0.052 0.000 1.258 156 P CA -0.469 62.608 63.100 -0.040 0.000 0.824 156 P CB 0.325 32.010 31.700 -0.025 0.000 1.038 157 T N -0.141 114.380 114.554 -0.056 0.000 2.946 157 T HA 0.176 4.526 4.350 -0.000 0.000 0.311 157 T C 0.695 175.383 174.700 -0.021 0.000 1.063 157 T CA -0.324 61.740 62.100 -0.060 0.000 1.139 157 T CB -0.275 68.561 68.868 -0.052 0.000 0.994 157 T HN 0.214 nan 8.240 nan 0.000 0.547 158 I N 2.919 123.490 120.570 0.001 0.000 2.371 158 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 158 I C 0.540 176.726 176.117 0.115 0.000 1.028 158 I CA -0.657 60.665 61.300 0.036 0.000 1.345 158 I CB 0.898 38.907 38.000 0.016 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.897 126.745 119.800 0.081 0.000 2.290 159 Q HA 0.384 4.724 4.340 -0.000 0.000 0.259 159 Q C -0.574 175.495 176.000 0.115 0.000 0.941 159 Q CA -0.363 55.506 55.803 0.111 0.000 0.912 159 Q CB 2.141 30.915 28.738 0.061 0.000 1.244 159 Q HN 0.518 nan 8.270 nan 0.000 0.441 160 K N 0.846 121.366 120.400 0.200 0.000 3.278 160 K HA 0.278 4.598 4.320 -0.000 0.000 0.200 160 K C -0.303 176.421 176.600 0.207 0.000 1.107 160 K CA -0.259 56.130 56.287 0.171 0.000 0.923 160 K CB 1.043 33.632 32.500 0.148 0.000 0.787 160 K HN 0.932 nan 8.250 nan 0.000 0.481 161 G N 1.000 109.879 108.800 0.132 0.000 3.106 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G C 0.376 175.316 174.900 0.067 0.000 0.563 161 G CA 0.385 45.536 45.100 0.084 0.000 0.945 161 G HN 0.358 nan 8.290 nan 0.000 0.470 162 S N 0.221 115.897 115.700 -0.040 0.000 1.811 162 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 162 S C 0.793 175.196 174.600 -0.328 0.000 0.947 162 S CA 2.085 60.144 58.200 -0.235 0.000 1.485 162 S CB -1.255 61.713 63.200 -0.388 0.000 1.892 162 S HN 1.371 nan 8.310 nan 0.000 0.542 163 Y N 1.047 121.374 120.300 0.045 0.000 2.487 163 Y HA 0.637 5.186 4.550 -0.000 0.000 0.337 163 Y C 0.511 176.424 175.900 0.022 0.000 1.076 163 Y CA -0.620 57.472 58.100 -0.013 0.000 1.115 163 Y CB 1.726 40.179 38.460 -0.012 0.000 1.235 163 Y HN -0.006 nan 8.280 nan 0.000 0.468 164 T N 3.088 117.676 114.554 0.058 0.000 2.841 164 T HA 0.501 4.850 4.350 -0.000 0.000 0.285 164 T C -1.263 173.354 174.700 -0.138 0.000 0.991 164 T CA -0.677 61.454 62.100 0.051 0.000 0.966 164 T CB 0.261 69.137 68.868 0.012 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.583 121.507 119.950 -0.042 0.000 2.450 165 F HA 0.567 5.094 4.527 -0.000 0.000 0.332 165 F C 0.310 175.960 175.800 -0.250 0.000 1.093 165 F CA -1.163 56.769 58.000 -0.114 0.000 1.003 165 F CB 1.201 40.148 39.000 -0.088 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.653 124.385 119.914 -0.304 0.000 2.583 166 V HA 0.251 4.370 4.120 -0.000 0.000 0.287 166 V C -2.003 173.574 176.094 -0.862 0.000 1.051 166 V CA -1.613 60.276 62.300 -0.684 0.000 1.010 166 V CB 0.982 32.090 31.823 -1.191 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.144 nan 4.420 nan 0.000 0.284 167 P C -0.925 176.143 177.300 -0.386 0.000 1.343 167 P CA -0.363 62.515 63.100 -0.370 0.000 0.826 167 P CB 0.253 31.838 31.700 -0.190 0.000 0.956 168 W N 4.074 125.399 121.300 0.042 0.000 2.237 168 W HA 0.464 5.124 4.660 -0.000 0.000 0.335 168 W C 0.112 176.652 176.519 0.035 0.000 1.230 168 W CA -0.783 56.592 57.345 0.050 0.000 1.253 168 W CB 0.808 30.313 29.460 0.076 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.649 125.088 121.223 0.360 0.000 2.410 169 L HA 0.472 4.812 4.340 -0.000 0.000 0.270 169 L C -1.003 175.970 176.870 0.172 0.000 0.983 169 L CA -1.078 53.883 54.840 0.201 0.000 0.822 169 L CB 1.345 43.497 42.059 0.156 0.000 1.285 169 L HN 0.365 nan 8.230 nan 0.000 0.409 170 L N 3.343 124.627 121.223 0.102 0.000 2.477 170 L HA 0.202 4.542 4.340 -0.000 0.000 0.272 170 L C 1.207 178.117 176.870 0.067 0.000 1.157 170 L CA 1.015 55.883 54.840 0.046 0.000 0.889 170 L CB 1.017 43.086 42.059 0.018 0.000 1.158 170 L HN 0.900 nan 8.230 nan 0.000 0.473 171 S N 5.176 120.907 115.700 0.052 0.000 2.356 171 S HA 0.192 4.662 4.470 -0.000 0.000 0.219 171 S C 0.058 174.803 174.600 0.241 0.000 1.036 171 S CA 0.736 59.020 58.200 0.141 0.000 0.965 171 S CB -0.056 63.243 63.200 0.164 0.000 0.864 171 S HN 0.686 nan 8.310 nan 0.000 0.471 172 F N -0.257 119.699 119.950 0.010 0.000 2.725 172 F HA 0.603 5.130 4.527 -0.000 0.000 0.311 172 F C -1.393 174.406 175.800 -0.001 0.000 1.121 172 F CA -1.204 56.800 58.000 0.007 0.000 0.978 172 F CB 0.889 39.895 39.000 0.009 0.000 1.274 172 F HN -0.049 nan 8.300 nan 0.000 0.440 173 K N 3.822 124.249 120.400 0.046 0.000 2.507 173 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 173 K C -1.717 174.974 176.600 0.152 0.000 0.943 173 K CA -0.755 55.492 56.287 -0.067 0.000 0.808 173 K CB 1.970 34.439 32.500 -0.052 0.000 1.142 173 K HN 1.020 nan 8.250 nan 0.000 0.426 174 R N 3.042 123.645 120.500 0.171 0.000 2.534 174 R HA 0.513 4.853 4.340 -0.000 0.000 0.301 174 R C -0.338 176.030 176.300 0.113 0.000 0.961 174 R CA 0.484 56.708 56.100 0.205 0.000 0.871 174 R CB 1.510 32.003 30.300 0.322 0.000 1.170 174 R HN 0.956 nan 8.270 nan 0.000 0.446 175 G N 1.413 110.263 108.800 0.083 0.000 2.632 175 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.224 175 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.224 175 G C 0.061 174.988 174.900 0.044 0.000 1.341 175 G CA 0.019 45.155 45.100 0.060 0.000 0.880 175 G HN 0.759 nan 8.290 nan 0.000 0.566 176 S N -1.658 114.066 115.700 0.041 0.000 2.666 176 S HA 0.593 5.063 4.470 -0.000 0.000 0.239 176 S C 2.014 176.637 174.600 0.039 0.000 1.031 176 S CA 1.097 59.316 58.200 0.032 0.000 1.015 176 S CB 0.875 64.091 63.200 0.026 0.000 0.981 176 S HN 2.113 nan 8.310 nan 0.000 0.547 177 A N 1.503 124.363 122.820 0.067 0.000 2.014 177 A HA 0.476 4.796 4.320 -0.000 0.000 0.218 177 A C 0.732 178.369 177.584 0.087 0.000 1.163 177 A CA 0.558 52.662 52.037 0.112 0.000 0.652 177 A CB -0.247 18.867 19.000 0.191 0.000 0.808 177 A HN 0.544 nan 8.150 nan 0.000 0.449 178 L N -0.830 120.416 121.223 0.039 0.000 2.354 178 L HA 0.620 4.959 4.340 -0.000 0.000 0.269 178 L C -0.468 176.358 176.870 -0.074 0.000 1.005 178 L CA -0.514 54.297 54.840 -0.049 0.000 0.819 178 L CB 2.144 44.156 42.059 -0.079 0.000 1.311 178 L HN 0.202 nan 8.230 nan 0.000 0.423 179 E N 0.715 120.854 120.200 -0.103 0.000 2.408 179 E HA 0.272 4.622 4.350 -0.000 0.000 0.275 179 E C -1.589 174.948 176.600 -0.105 0.000 0.935 179 E CA -0.768 55.580 56.400 -0.087 0.000 0.775 179 E CB 2.949 32.614 29.700 -0.058 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.307 122.458 120.200 -0.082 0.000 2.197 180 E HA 0.231 4.581 4.350 -0.000 0.000 0.281 180 E C -1.255 175.323 176.600 -0.035 0.000 0.995 180 E CA -0.314 56.046 56.400 -0.067 0.000 0.808 180 E CB 1.153 30.827 29.700 -0.044 0.000 1.093 180 E HN 0.282 nan 8.360 nan 0.000 0.394 181 K N 4.366 124.751 120.400 -0.024 0.000 2.637 181 K HA 0.097 4.417 4.320 -0.000 0.000 0.248 181 K C -1.077 175.523 176.600 0.001 0.000 0.971 181 K CA -0.273 56.005 56.287 -0.016 0.000 0.858 181 K CB 0.753 33.234 32.500 -0.031 0.000 1.170 181 K HN 0.660 nan 8.250 nan 0.000 0.443 182 E N 3.226 123.430 120.200 0.006 0.000 2.210 182 E HA -0.351 3.998 4.350 -0.000 0.000 0.201 182 E C -0.428 176.192 176.600 0.034 0.000 1.339 182 E CA 0.728 57.132 56.400 0.006 0.000 0.699 182 E CB -1.111 28.578 29.700 -0.019 0.000 1.126 182 E HN 0.903 nan 8.360 nan 0.000 0.355 183 N N -0.690 118.063 118.700 0.088 0.000 2.741 183 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 183 N C -0.707 174.969 175.510 0.276 0.000 1.112 183 N CA 1.785 54.958 53.050 0.205 0.000 0.750 183 N CB -0.163 38.414 38.487 0.150 0.000 1.119 183 N HN 0.353 nan 8.380 nan 0.000 0.561 184 K N 0.095 120.581 120.400 0.144 0.000 2.444 184 K HA 0.572 4.891 4.320 -0.000 0.000 0.252 184 K C -0.268 176.336 176.600 0.007 0.000 0.993 184 K CA -0.682 55.679 56.287 0.124 0.000 0.847 184 K CB 1.704 34.245 32.500 0.069 0.000 1.340 184 K HN -0.004 nan 8.250 nan 0.000 0.446 185 I N 2.623 123.158 120.570 -0.058 0.000 2.315 185 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 185 I C -0.774 175.241 176.117 -0.170 0.000 1.006 185 I CA -0.846 60.334 61.300 -0.201 0.000 1.265 185 I CB 0.959 38.715 38.000 -0.407 0.000 1.387 185 I HN 0.253 nan 8.210 nan 0.000 0.475 186 L N 8.582 129.712 121.223 -0.155 0.000 2.282 186 L HA 0.457 4.796 4.340 -0.000 0.000 0.288 186 L C -0.392 176.377 176.870 -0.168 0.000 1.033 186 L CA -0.266 54.491 54.840 -0.138 0.000 0.807 186 L CB 1.510 43.513 42.059 -0.093 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.297 126.095 119.914 -0.194 0.000 2.583 187 V HA 0.333 4.453 4.120 -0.000 0.000 0.287 187 V C 0.762 176.796 176.094 -0.101 0.000 1.051 187 V CA -0.397 61.779 62.300 -0.207 0.000 1.010 187 V CB 1.016 32.668 31.823 -0.285 0.000 0.988 187 V HN 0.773 nan 8.190 nan 0.000 0.478 188 K N 2.743 123.120 120.400 -0.038 0.000 2.402 188 K HA 0.376 4.696 4.320 -0.000 0.000 0.204 188 K C -0.004 176.612 176.600 0.027 0.000 1.056 188 K CA 0.097 56.379 56.287 -0.010 0.000 1.069 188 K CB 1.206 33.704 32.500 -0.004 0.000 0.888 188 K HN 0.698 nan 8.250 nan 0.000 0.546 189 E N 0.941 121.188 120.200 0.079 0.000 2.287 189 E HA 0.177 4.527 4.350 -0.000 0.000 0.274 189 E C -1.239 175.455 176.600 0.156 0.000 0.896 189 E CA -0.242 56.217 56.400 0.100 0.000 0.788 189 E CB 1.910 31.673 29.700 0.104 0.000 1.244 189 E HN -0.144 nan 8.360 nan 0.000 0.408 190 T N 1.557 116.160 114.554 0.083 0.000 2.940 190 T HA 0.466 4.816 4.350 -0.000 0.000 0.309 190 T C 0.329 175.072 174.700 0.070 0.000 1.056 190 T CA 0.468 62.614 62.100 0.077 0.000 1.137 190 T CB 0.825 69.701 68.868 0.015 0.000 0.976 190 T HN 0.714 nan 8.240 nan 0.000 0.547 191 G N 1.169 110.015 108.800 0.077 0.000 2.317 191 G HA2 0.373 4.333 3.960 -0.000 0.000 0.293 191 G HA3 0.373 4.333 3.960 -0.000 0.000 0.293 191 G C -2.235 172.564 174.900 -0.167 0.000 1.287 191 G CA -0.986 44.042 45.100 -0.121 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.177 120.059 120.300 -0.108 0.000 2.326 192 Y HA 0.734 5.284 4.550 -0.000 0.000 0.337 192 Y C -0.102 175.701 175.900 -0.161 0.000 1.023 192 Y CA -0.223 57.883 58.100 0.010 0.000 1.143 192 Y CB 1.325 39.794 38.460 0.015 0.000 1.183 192 Y HN 0.371 nan 8.280 nan 0.000 0.485 193 F N 2.723 122.824 119.950 0.251 0.000 2.593 193 F HA 0.422 4.949 4.527 -0.000 0.000 0.320 193 F C -0.876 175.096 175.800 0.287 0.000 1.060 193 F CA -1.490 56.639 58.000 0.215 0.000 0.940 193 F CB 1.327 40.395 39.000 0.113 0.000 1.268 193 F HN 0.256 nan 8.300 nan 0.000 0.475 194 F N 4.052 124.196 119.950 0.324 0.000 2.332 194 F HA 0.666 5.193 4.527 -0.000 0.000 0.368 194 F C -0.890 175.079 175.800 0.281 0.000 1.110 194 F CA -1.020 57.132 58.000 0.253 0.000 1.087 194 F CB 0.177 39.291 39.000 0.190 0.000 1.235 194 F HN 0.238 nan 8.300 nan 0.000 0.470 195 I N 7.534 127.943 120.570 -0.268 0.000 2.437 195 I HA 0.378 4.548 4.170 -0.000 0.000 0.298 195 I C -1.088 174.741 176.117 -0.480 0.000 0.984 195 I CA -1.056 60.090 61.300 -0.257 0.000 1.214 195 I CB 1.433 39.435 38.000 0.004 0.000 1.365 195 I HN 0.594 nan 8.210 nan 0.000 0.469 196 Y N 2.700 122.770 120.300 -0.382 0.000 2.534 196 Y HA 0.916 5.466 4.550 -0.000 0.000 0.345 196 Y C -0.526 175.296 175.900 -0.129 0.000 1.031 196 Y CA -1.201 56.659 58.100 -0.400 0.000 1.022 196 Y CB 1.810 40.084 38.460 -0.311 0.000 1.292 196 Y HN 0.622 nan 8.280 nan 0.000 0.459 197 G N 1.824 110.496 108.800 -0.213 0.000 2.759 197 G HA2 0.490 4.450 3.960 -0.000 0.000 0.297 197 G HA3 0.490 4.450 3.960 -0.000 0.000 0.297 197 G C -2.572 172.127 174.900 -0.335 0.000 1.434 197 G CA -0.950 44.042 45.100 -0.181 0.000 0.980 197 G HN 0.892 nan 8.290 nan 0.000 0.531 198 Q N 0.723 120.192 119.800 -0.551 0.000 2.359 198 Q HA 0.741 5.081 4.340 -0.000 0.000 0.274 198 Q C -1.791 173.912 176.000 -0.495 0.000 1.074 198 Q CA -0.737 54.785 55.803 -0.469 0.000 0.810 198 Q CB 2.955 31.369 28.738 -0.541 0.000 1.342 198 Q HN 0.487 nan 8.270 nan 0.000 0.427 199 V N 3.307 123.040 119.914 -0.301 0.000 2.841 199 V HA 0.434 4.554 4.120 -0.000 0.000 0.310 199 V C -1.222 174.657 176.094 -0.358 0.000 1.090 199 V CA -0.900 61.156 62.300 -0.407 0.000 0.930 199 V CB 1.867 33.316 31.823 -0.623 0.000 1.014 199 V HN 0.774 nan 8.190 nan 0.000 0.425 200 L N 5.044 126.052 121.223 -0.359 0.000 2.262 200 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 200 L C -1.055 175.617 176.870 -0.330 0.000 1.035 200 L CA -0.038 54.676 54.840 -0.210 0.000 0.820 200 L CB 0.278 42.289 42.059 -0.081 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.554 122.860 120.300 0.009 0.000 2.313 201 Y HA 0.414 4.964 4.550 -0.000 0.000 0.332 201 Y C 1.373 177.272 175.900 -0.001 0.000 1.071 201 Y CA -0.009 58.090 58.100 -0.002 0.000 1.169 201 Y CB 1.434 39.890 38.460 -0.006 0.000 1.192 201 Y HN 0.672 nan 8.280 nan 0.000 0.487 202 T N -2.296 112.328 114.554 0.116 0.000 3.288 202 T HA 0.125 4.475 4.350 -0.000 0.000 0.293 202 T C -0.364 174.379 174.700 0.071 0.000 1.008 202 T CA -0.560 61.583 62.100 0.072 0.000 0.929 202 T CB -0.161 68.726 68.868 0.032 0.000 1.152 202 T HN 0.512 nan 8.240 nan 0.000 0.517 203 D N 1.270 121.733 120.400 0.104 0.000 2.255 203 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 203 D C 0.734 177.061 176.300 0.046 0.000 1.078 203 D CA -0.376 53.667 54.000 0.072 0.000 0.896 203 D CB 1.996 42.849 40.800 0.087 0.000 1.194 203 D HN 0.036 nan 8.370 nan 0.000 0.429 204 K N 0.686 121.107 120.400 0.036 0.000 2.365 204 K HA 0.043 4.363 4.320 -0.000 0.000 0.197 204 K C 0.350 176.973 176.600 0.038 0.000 1.042 204 K CA 0.250 56.557 56.287 0.033 0.000 0.987 204 K CB -0.035 32.484 32.500 0.031 0.000 0.779 204 K HN 0.353 nan 8.250 nan 0.000 0.484 205 T N 1.046 115.620 114.554 0.034 0.000 2.934 205 T HA -0.133 4.216 4.350 -0.000 0.000 0.321 205 T C 0.923 175.656 174.700 0.054 0.000 1.080 205 T CA 0.626 62.762 62.100 0.059 0.000 1.132 205 T CB 0.153 69.032 68.868 0.020 0.000 1.039 205 T HN 0.402 nan 8.240 nan 0.000 0.543 206 Y N 1.386 121.663 120.300 -0.038 0.000 2.298 206 Y HA 0.172 4.722 4.550 -0.000 0.000 0.287 206 Y C 0.639 176.506 175.900 -0.055 0.000 1.164 206 Y CA 0.515 58.592 58.100 -0.039 0.000 1.229 206 Y CB 0.071 38.511 38.460 -0.035 0.000 0.977 206 Y HN 0.605 nan 8.280 nan 0.000 0.538 207 A N 1.405 123.688 122.820 -0.895 0.000 2.437 207 A HA 0.656 4.976 4.320 -0.000 0.000 0.293 207 A C -0.939 176.311 177.584 -0.558 0.000 1.038 207 A CA -0.925 50.627 52.037 -0.807 0.000 0.708 207 A CB 1.088 19.381 19.000 -1.177 0.000 1.251 207 A HN 0.201 nan 8.150 nan 0.000 0.409 208 M N 0.917 120.218 119.600 -0.500 0.000 2.777 208 M HA 0.898 5.378 4.480 -0.000 0.000 0.307 208 M C 0.482 176.305 176.300 -0.796 0.000 1.228 208 M CA -0.122 54.778 55.300 -0.666 0.000 0.871 208 M CB 1.673 33.774 32.600 -0.832 0.000 1.721 208 M HN 1.633 nan 8.290 nan 0.000 0.487 209 G N 0.150 108.373 108.800 -0.962 0.000 2.337 209 G HA2 0.451 4.411 3.960 -0.000 0.000 0.298 209 G HA3 0.451 4.411 3.960 -0.000 0.000 0.298 209 G C -2.008 172.820 174.900 -0.120 0.000 1.335 209 G CA -0.786 43.992 45.100 -0.536 0.000 0.875 209 G HN 1.095 nan 8.290 nan 0.000 0.579 210 H N -2.086 116.984 119.070 0.000 0.000 2.960 210 H HA 0.838 5.394 4.556 -0.000 0.000 0.338 210 H C -0.934 174.371 175.328 -0.037 0.000 1.261 210 H CA -1.301 54.749 56.048 0.002 0.000 1.136 210 H CB 1.556 31.338 29.762 0.034 0.000 1.875 210 H HN 0.554 nan 8.280 nan 0.000 0.550 211 L N 1.417 122.673 121.223 0.055 0.000 2.362 211 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 211 L C -0.719 176.154 176.870 0.005 0.000 0.998 211 L CA -0.848 53.994 54.840 0.003 0.000 0.820 211 L CB 2.079 44.122 42.059 -0.027 0.000 1.270 211 L HN 0.528 nan 8.230 nan 0.000 0.415 212 I N 3.249 123.847 120.570 0.047 0.000 2.307 212 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 212 I C -0.138 175.989 176.117 0.016 0.000 1.054 212 I CA -0.151 61.177 61.300 0.048 0.000 1.218 212 I CB 0.972 39.108 38.000 0.226 0.000 1.398 212 I HN 0.649 nan 8.210 nan 0.000 0.475 213 Q N 5.902 125.695 119.800 -0.013 0.000 2.248 213 Q HA 0.588 4.928 4.340 -0.000 0.000 0.263 213 Q C -0.399 175.593 176.000 -0.012 0.000 1.007 213 Q CA -0.961 54.823 55.803 -0.032 0.000 0.877 213 Q CB 2.687 31.395 28.738 -0.049 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.143 121.618 120.500 -0.042 0.000 2.480 214 R HA 0.301 4.641 4.340 -0.000 0.000 0.306 214 R C -1.156 175.118 176.300 -0.043 0.000 0.958 214 R CA -0.555 55.517 56.100 -0.045 0.000 0.861 214 R CB 0.897 31.158 30.300 -0.065 0.000 1.171 214 R HN 0.483 nan 8.270 nan 0.000 0.445 215 K N 4.440 124.814 120.400 -0.044 0.000 2.300 215 K HA 0.191 4.511 4.320 -0.000 0.000 0.264 215 K C -0.596 175.971 176.600 -0.055 0.000 1.083 215 K CA -0.453 55.808 56.287 -0.043 0.000 0.958 215 K CB 1.334 33.810 32.500 -0.040 0.000 1.318 215 K HN 0.390 nan 8.250 nan 0.000 0.448 216 K N 1.162 121.535 120.400 -0.045 0.000 2.489 216 K HA -0.060 4.260 4.320 -0.000 0.000 0.278 216 K C 1.035 177.599 176.600 -0.060 0.000 1.000 216 K CA -0.190 56.069 56.287 -0.047 0.000 1.012 216 K CB 0.999 33.494 32.500 -0.009 0.000 0.903 216 K HN 0.248 nan 8.250 nan 0.000 0.485 217 V N 3.675 123.525 119.914 -0.107 0.000 2.878 217 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 217 V C 0.101 176.189 176.094 -0.010 0.000 1.075 217 V CA 0.951 63.184 62.300 -0.113 0.000 1.096 217 V CB -0.178 31.512 31.823 -0.223 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.456 118.559 119.070 -0.090 0.000 2.504 218 H HA 0.617 5.173 4.556 -0.000 0.000 0.322 218 H C -0.995 174.202 175.328 -0.219 0.000 1.055 218 H CA -0.762 55.179 56.048 -0.178 0.000 1.231 218 H CB 1.668 31.389 29.762 -0.069 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.969 124.706 119.914 -0.296 0.000 2.638 219 V HA 0.302 4.422 4.120 -0.000 0.000 0.306 219 V C -0.825 174.975 176.094 -0.490 0.000 1.052 219 V CA -0.813 61.346 62.300 -0.235 0.000 0.885 219 V CB 1.392 33.147 31.823 -0.113 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.932 121.889 119.950 0.010 0.000 2.508 220 F HA 0.784 5.311 4.527 -0.000 0.000 0.325 220 F C 1.184 176.984 175.800 -0.000 0.000 1.090 220 F CA 0.422 58.421 58.000 -0.002 0.000 0.945 220 F CB 1.828 40.824 39.000 -0.006 0.000 1.156 220 F HN 0.840 nan 8.300 nan 0.000 0.463 221 G N 2.304 111.205 108.800 0.170 0.000 2.661 221 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.327 221 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.327 221 G C 0.548 175.487 174.900 0.065 0.000 1.320 221 G CA 0.776 45.935 45.100 0.099 0.000 0.997 221 G HN 0.893 nan 8.290 nan 0.000 0.543 222 D N 1.601 122.035 120.400 0.057 0.000 2.352 222 D HA 0.159 4.799 4.640 -0.000 0.000 0.236 222 D C 0.722 177.048 176.300 0.044 0.000 1.148 222 D CA 0.490 54.514 54.000 0.040 0.000 0.844 222 D CB -0.307 40.511 40.800 0.031 0.000 0.933 222 D HN 0.676 nan 8.370 nan 0.000 0.507 223 E N 0.180 120.418 120.200 0.063 0.000 2.418 223 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 223 E C -0.096 176.526 176.600 0.037 0.000 1.070 223 E CA -0.201 56.237 56.400 0.063 0.000 0.931 223 E CB 1.075 30.837 29.700 0.104 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 2.026 123.267 121.223 0.029 0.000 2.289 224 L HA 0.069 4.409 4.340 -0.000 0.000 0.285 224 L C 1.456 178.332 176.870 0.010 0.000 1.049 224 L CA -0.199 54.650 54.840 0.016 0.000 0.804 224 L CB 1.432 43.499 42.059 0.013 0.000 1.195 224 L HN 0.615 nan 8.230 nan 0.000 0.428 225 S N 2.752 118.452 115.700 0.000 0.000 2.453 225 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 225 S C 0.322 174.913 174.600 -0.015 0.000 1.005 225 S CA 0.188 58.383 58.200 -0.009 0.000 0.949 225 S CB -0.067 63.123 63.200 -0.017 0.000 0.774 225 S HN 0.398 nan 8.310 nan 0.000 0.510 226 L N 2.189 123.404 121.223 -0.013 0.000 2.305 226 L HA 0.637 4.976 4.340 -0.000 0.000 0.284 226 L C -1.147 175.708 176.870 -0.024 0.000 1.013 226 L CA -0.557 54.270 54.840 -0.022 0.000 0.819 226 L CB 1.801 43.846 42.059 -0.023 0.000 1.227 226 L HN 0.020 nan 8.230 nan 0.000 0.417 227 V N 3.403 123.295 119.914 -0.037 0.000 2.604 227 V HA 0.477 4.596 4.120 -0.000 0.000 0.305 227 V C -0.036 176.013 176.094 -0.075 0.000 1.043 227 V CA -0.614 61.656 62.300 -0.050 0.000 0.888 227 V CB 2.104 33.895 31.823 -0.054 0.000 0.995 227 V HN 0.765 nan 8.190 nan 0.000 0.429 228 T N 6.205 120.711 114.554 -0.080 0.000 2.727 228 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 228 T C 1.214 175.801 174.700 -0.189 0.000 0.942 228 T CA -0.178 61.862 62.100 -0.099 0.000 0.997 228 T CB 0.713 69.544 68.868 -0.061 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.354 123.398 121.223 -0.298 0.000 2.049 229 L HA 0.246 4.586 4.340 -0.000 0.000 0.203 229 L C -0.107 176.176 176.870 -0.977 0.000 1.074 229 L CA 1.194 55.600 54.840 -0.723 0.000 0.749 229 L CB 0.013 41.532 42.059 -0.901 0.000 0.907 229 L HN 0.533 nan 8.230 nan 0.000 0.439 230 F N -1.062 118.879 119.950 -0.014 0.000 2.601 230 F HA 0.500 5.027 4.527 -0.000 0.000 0.309 230 F C -0.254 175.511 175.800 -0.057 0.000 1.089 230 F CA -1.031 56.953 58.000 -0.027 0.000 0.940 230 F CB 1.464 40.447 39.000 -0.028 0.000 1.273 230 F HN -0.143 nan 8.300 nan 0.000 0.450 231 R N 0.911 121.472 120.500 0.101 0.000 2.574 231 R HA 0.807 5.147 4.340 -0.000 0.000 0.288 231 R C -1.994 174.240 176.300 -0.109 0.000 1.004 231 R CA -0.514 55.559 56.100 -0.044 0.000 0.895 231 R CB 1.419 31.686 30.300 -0.054 0.000 1.191 231 R HN 0.801 nan 8.270 nan 0.000 0.444 232 c N 4.689 123.110 118.600 -0.299 0.000 2.358 232 c HA 0.790 5.360 4.570 -0.000 0.000 0.342 232 c C -0.111 173.804 174.090 -0.291 0.000 1.234 232 c CA -0.511 55.638 56.329 -0.300 0.000 1.969 232 c CB 0.369 42.586 42.510 -0.489 0.000 2.346 232 c HN 0.911 nan 8.230 nan 0.000 0.525 233 I N 5.015 125.472 120.570 -0.189 0.000 2.680 233 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 233 I C -1.735 174.280 176.117 -0.171 0.000 1.244 233 I CA -0.146 61.024 61.300 -0.216 0.000 1.042 233 I CB 1.752 39.637 38.000 -0.191 0.000 1.277 233 I HN 0.573 nan 8.210 nan 0.000 0.423 234 Q N 5.614 125.281 119.800 -0.222 0.000 2.347 234 Q HA 0.443 4.783 4.340 -0.000 0.000 0.271 234 Q C -1.245 174.641 176.000 -0.189 0.000 1.064 234 Q CA -0.867 54.844 55.803 -0.153 0.000 0.800 234 Q CB 2.641 31.328 28.738 -0.084 0.000 1.304 234 Q HN 0.609 nan 8.270 nan 0.000 0.438 235 N N 2.290 120.913 118.700 -0.128 0.000 2.513 235 N HA 0.280 5.020 4.740 -0.000 0.000 0.268 235 N C -0.311 175.153 175.510 -0.077 0.000 1.180 235 N CA 0.220 53.199 53.050 -0.119 0.000 0.948 235 N CB 0.710 39.167 38.487 -0.050 0.000 1.083 235 N HN 0.391 nan 8.380 nan 0.000 0.455 236 M N 2.350 121.907 119.600 -0.072 0.000 2.578 236 M HA 0.506 4.986 4.480 -0.000 0.000 0.321 236 M C -1.972 174.333 176.300 0.009 0.000 1.182 236 M CA -1.967 53.318 55.300 -0.025 0.000 0.965 236 M CB 1.060 33.641 32.600 -0.031 0.000 1.694 236 M HN 0.300 nan 8.290 nan 0.000 0.461 237 P HA 0.370 nan 4.420 nan 0.000 0.297 237 P C -0.425 176.892 177.300 0.028 0.000 1.307 237 P CA -0.239 62.875 63.100 0.024 0.000 0.773 237 P CB 1.326 33.039 31.700 0.022 0.000 1.265 238 E N -1.238 118.978 120.200 0.026 0.000 2.472 238 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 238 E C -0.177 176.436 176.600 0.022 0.000 1.033 238 E CA 0.397 56.813 56.400 0.026 0.000 0.886 238 E CB 0.254 29.968 29.700 0.023 0.000 0.944 238 E HN 0.512 nan 8.360 nan 0.000 0.492 239 T N -1.129 113.438 114.554 0.021 0.000 2.881 239 T HA 0.457 4.806 4.350 -0.000 0.000 0.291 239 T C 0.067 174.779 174.700 0.021 0.000 0.990 239 T CA -0.822 61.289 62.100 0.019 0.000 0.976 239 T CB 1.111 69.988 68.868 0.016 0.000 0.970 239 T HN 0.101 nan 8.240 nan 0.000 0.438 240 L N 0.620 121.856 121.223 0.022 0.000 3.550 240 L HA -0.094 4.246 4.340 -0.000 0.000 0.523 240 L C -2.431 174.456 176.870 0.029 0.000 1.312 240 L CA -0.602 54.252 54.840 0.023 0.000 0.864 240 L CB -1.490 40.582 42.059 0.021 0.000 1.592 240 L HN 0.519 nan 8.230 nan 0.000 0.859 241 P HA 0.222 nan 4.420 nan 0.000 0.271 241 P C -0.437 176.893 177.300 0.050 0.000 1.226 241 P CA 0.185 63.311 63.100 0.042 0.000 0.765 241 P CB 0.568 32.296 31.700 0.046 0.000 0.835 242 N N 2.267 121.000 118.700 0.055 0.000 2.751 242 N HA 0.211 4.951 4.740 -0.000 0.000 0.234 242 N C -1.347 174.206 175.510 0.071 0.000 1.403 242 N CA -0.475 52.611 53.050 0.059 0.000 0.747 242 N CB 0.257 38.770 38.487 0.044 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.494 119.257 118.700 0.106 0.000 2.354 243 N HA 0.365 5.105 4.740 -0.000 0.000 0.287 243 N C -0.652 174.963 175.510 0.175 0.000 1.016 243 N CA -0.371 52.752 53.050 0.120 0.000 0.871 243 N CB 1.727 40.276 38.487 0.104 0.000 1.299 243 N HN 0.420 nan 8.380 nan 0.000 0.482 244 S N 0.308 116.092 115.700 0.140 0.000 2.672 244 S HA 0.601 5.071 4.470 -0.000 0.000 0.276 244 S C -0.202 174.521 174.600 0.205 0.000 1.207 244 S CA -0.555 57.731 58.200 0.144 0.000 1.002 244 S CB 1.451 64.716 63.200 0.108 0.000 0.998 244 S HN 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.291 121.041 118.600 0.249 0.000 2.505 245 c HA 0.653 5.223 4.570 -0.000 0.000 0.342 245 c C -1.462 172.822 174.090 0.323 0.000 1.121 245 c CA -0.575 55.925 56.329 0.286 0.000 1.306 245 c CB -0.101 42.632 42.510 0.372 0.000 1.897 245 c HN 0.908 nan 8.230 nan 0.000 0.446 246 Y N 3.689 124.064 120.300 0.126 0.000 2.429 246 Y HA 0.781 5.331 4.550 -0.000 0.000 0.342 246 Y C -0.158 175.797 175.900 0.093 0.000 1.004 246 Y CA -0.080 58.091 58.100 0.118 0.000 1.075 246 Y CB 1.775 40.304 38.460 0.114 0.000 1.214 246 Y HN 0.625 nan 8.280 nan 0.000 0.455 247 S N 3.459 118.994 115.700 -0.275 0.000 2.535 247 S HA 0.898 5.368 4.470 -0.000 0.000 0.272 247 S C -1.849 172.449 174.600 -0.503 0.000 1.149 247 S CA 0.027 58.119 58.200 -0.180 0.000 0.888 247 S CB 0.776 63.931 63.200 -0.076 0.000 1.110 247 S HN 1.293 nan 8.310 nan 0.000 0.463 248 A N 2.167 124.724 122.820 -0.438 0.000 2.604 248 A HA 0.985 5.305 4.320 -0.000 0.000 0.295 248 A C -0.124 176.941 177.584 -0.865 0.000 1.067 248 A CA -0.122 51.494 52.037 -0.702 0.000 0.683 248 A CB 1.157 19.885 19.000 -0.453 0.000 1.281 248 A HN 1.608 nan 8.150 nan 0.000 0.407 249 G N -0.446 107.594 108.800 -1.268 0.000 2.606 249 G HA2 0.586 4.546 3.960 -0.000 0.000 0.300 249 G HA3 0.586 4.546 3.960 -0.000 0.000 0.300 249 G C -1.541 173.343 174.900 -0.026 0.000 1.360 249 G CA -0.588 44.120 45.100 -0.653 0.000 0.783 249 G HN 0.779 nan 8.290 nan 0.000 0.484 250 I N 0.685 121.480 120.570 0.375 0.000 2.460 250 I HA 0.667 4.837 4.170 -0.000 0.000 0.298 250 I C 0.345 176.743 176.117 0.467 0.000 0.989 250 I CA -0.686 60.872 61.300 0.430 0.000 1.173 250 I CB 1.855 40.064 38.000 0.348 0.000 1.338 250 I HN 0.728 nan 8.210 nan 0.000 0.456 251 A N 4.850 127.927 122.820 0.429 0.000 2.572 251 A HA 0.678 4.998 4.320 -0.000 0.000 0.295 251 A C -1.139 176.651 177.584 0.343 0.000 1.072 251 A CA -0.764 51.466 52.037 0.321 0.000 0.691 251 A CB 1.829 20.948 19.000 0.198 0.000 1.291 251 A HN 0.604 nan 8.150 nan 0.000 0.404 252 K N 1.502 122.040 120.400 0.230 0.000 2.248 252 K HA 0.673 4.993 4.320 -0.000 0.000 0.281 252 K C -1.394 175.227 176.600 0.036 0.000 1.054 252 K CA 0.092 56.405 56.287 0.043 0.000 0.903 252 K CB 0.184 32.630 32.500 -0.091 0.000 1.077 252 K HN 0.558 nan 8.250 nan 0.000 0.474 253 L N 2.912 124.183 121.223 0.081 0.000 2.346 253 L HA 0.504 4.843 4.340 -0.000 0.000 0.274 253 L C -0.329 176.538 176.870 -0.005 0.000 1.007 253 L CA -1.187 53.649 54.840 -0.007 0.000 0.818 253 L CB 2.015 43.962 42.059 -0.186 0.000 1.284 253 L HN 0.656 nan 8.230 nan 0.000 0.424 254 E N 1.279 121.438 120.200 -0.068 0.000 2.214 254 E HA 0.131 4.481 4.350 -0.000 0.000 0.274 254 E C -0.621 175.910 176.600 -0.116 0.000 0.977 254 E CA -0.560 55.790 56.400 -0.083 0.000 0.827 254 E CB 1.393 31.016 29.700 -0.128 0.000 1.130 254 E HN 0.444 nan 8.360 nan 0.000 0.394 255 E N 2.312 122.460 120.200 -0.086 0.000 2.614 255 E HA 0.071 4.421 4.350 -0.000 0.000 0.245 255 E C 0.240 176.755 176.600 -0.141 0.000 1.039 255 E CA 1.135 57.486 56.400 -0.082 0.000 0.948 255 E CB -0.335 29.341 29.700 -0.040 0.000 0.937 255 E HN 0.786 nan 8.360 nan 0.000 0.498 256 G N 4.273 112.994 108.800 -0.132 0.000 2.284 256 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.201 256 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.201 256 G C -0.129 174.687 174.900 -0.141 0.000 0.998 256 G CA -0.093 44.925 45.100 -0.136 0.000 0.651 256 G HN 0.605 nan 8.290 nan 0.000 0.489 257 D N 1.351 121.656 120.400 -0.158 0.000 2.357 257 D HA 0.522 5.162 4.640 -0.000 0.000 0.242 257 D C 0.471 176.690 176.300 -0.135 0.000 1.153 257 D CA 0.455 54.370 54.000 -0.142 0.000 0.918 257 D CB 0.821 41.532 40.800 -0.149 0.000 1.181 257 D HN 0.535 nan 8.370 nan 0.000 0.435 258 E N 0.194 120.330 120.200 -0.105 0.000 2.266 258 E HA 0.468 4.818 4.350 -0.000 0.000 0.268 258 E C -0.666 175.899 176.600 -0.060 0.000 0.879 258 E CA -0.682 55.666 56.400 -0.088 0.000 0.762 258 E CB 2.087 31.754 29.700 -0.056 0.000 1.199 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.763 123.958 121.223 -0.046 0.000 2.317 259 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 259 L C -0.296 176.697 176.870 0.205 0.000 1.024 259 L CA -0.625 54.247 54.840 0.053 0.000 0.810 259 L CB 1.369 43.430 42.059 0.003 0.000 1.240 259 L HN 0.554 nan 8.230 nan 0.000 0.427 260 Q N 3.153 123.080 119.800 0.211 0.000 2.379 260 Q HA 0.637 4.976 4.340 -0.000 0.000 0.278 260 Q C -1.575 174.380 176.000 -0.075 0.000 1.068 260 Q CA -0.882 55.033 55.803 0.187 0.000 0.816 260 Q CB 3.001 31.857 28.738 0.198 0.000 1.387 260 Q HN 0.598 nan 8.270 nan 0.000 0.413 261 L N 1.857 122.907 121.223 -0.289 0.000 2.298 261 L HA 0.882 5.222 4.340 -0.000 0.000 0.284 261 L C -1.381 175.334 176.870 -0.257 0.000 1.013 261 L CA -0.521 54.048 54.840 -0.452 0.000 0.824 261 L CB 1.272 42.806 42.059 -0.874 0.000 1.221 261 L HN 0.923 nan 8.230 nan 0.000 0.418 262 A N 6.318 128.949 122.820 -0.315 0.000 2.355 262 A HA 0.704 5.024 4.320 -0.000 0.000 0.317 262 A C -0.802 176.629 177.584 -0.257 0.000 1.094 262 A CA -0.577 51.100 52.037 -0.599 0.000 0.764 262 A CB 1.101 19.621 19.000 -0.800 0.000 1.230 262 A HN 0.710 nan 8.150 nan 0.000 0.448 263 I N 3.982 124.409 120.570 -0.239 0.000 2.306 263 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 263 I C -1.924 174.227 176.117 0.056 0.000 1.036 263 I CA -1.940 59.360 61.300 0.000 0.000 1.221 263 I CB 1.857 39.890 38.000 0.054 0.000 1.385 263 I HN 0.434 nan 8.210 nan 0.000 0.472 264 P HA 0.128 nan 4.420 nan 0.000 0.231 264 P C -0.604 176.616 177.300 -0.134 0.000 1.756 264 P CA 0.104 63.185 63.100 -0.032 0.000 0.990 264 P CB -0.085 31.620 31.700 0.009 0.000 1.973 265 R N 0.793 121.236 120.500 -0.094 0.000 2.561 265 R HA 0.284 4.624 4.340 -0.000 0.000 0.266 265 R C -0.421 175.853 176.300 -0.043 0.000 1.091 265 R CA -0.749 55.308 56.100 -0.072 0.000 0.927 265 R CB 1.790 32.066 30.300 -0.039 0.000 1.240 265 R HN 0.242 nan 8.270 nan 0.000 0.449 266 E N 2.134 122.309 120.200 -0.041 0.000 2.344 266 E HA 0.003 4.353 4.350 -0.000 0.000 0.270 266 E C -0.039 176.563 176.600 0.004 0.000 1.021 266 E CA -0.080 56.312 56.400 -0.014 0.000 0.887 266 E CB 0.443 30.132 29.700 -0.018 0.000 0.997 266 E HN 0.388 nan 8.360 nan 0.000 0.429 267 N N 1.545 120.255 118.700 0.017 0.000 2.688 267 N HA -0.219 4.521 4.740 -0.000 0.000 0.258 267 N C -1.155 174.365 175.510 0.016 0.000 1.016 267 N CA 0.555 53.615 53.050 0.016 0.000 0.747 267 N CB -0.575 37.919 38.487 0.011 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.363 124.196 122.820 0.022 0.000 2.498 268 A HA 0.134 4.454 4.320 -0.000 0.000 0.239 268 A C 0.676 178.280 177.584 0.033 0.000 1.068 268 A CA 0.221 52.284 52.037 0.043 0.000 0.766 268 A CB 0.392 19.436 19.000 0.072 0.000 1.003 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.662 121.495 119.800 0.055 0.000 2.456 269 Q HA 0.412 4.752 4.340 -0.000 0.000 0.234 269 Q C -0.170 175.846 176.000 0.026 0.000 1.061 269 Q CA 0.177 56.000 55.803 0.033 0.000 0.896 269 Q CB 0.384 29.144 28.738 0.038 0.000 1.233 269 Q HN 0.722 nan 8.270 nan 0.000 0.506 270 I N -2.373 118.171 120.570 -0.043 0.000 3.170 270 I HA 0.689 4.859 4.170 -0.000 0.000 0.312 270 I C -0.086 175.966 176.117 -0.109 0.000 1.085 270 I CA -1.145 60.077 61.300 -0.131 0.000 0.999 270 I CB 2.112 39.959 38.000 -0.255 0.000 1.233 270 I HN 0.120 nan 8.210 nan 0.000 0.467 271 S N 1.335 116.957 115.700 -0.131 0.000 2.525 271 S HA 0.575 5.045 4.470 -0.000 0.000 0.290 271 S C 0.002 174.549 174.600 -0.088 0.000 1.152 271 S CA -0.787 57.366 58.200 -0.078 0.000 1.072 271 S CB 0.913 64.084 63.200 -0.049 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.215 124.404 121.223 -0.057 0.000 2.928 272 L HA 0.361 4.701 4.340 -0.000 0.000 0.246 272 L C -0.362 176.511 176.870 0.005 0.000 1.239 272 L CA -0.263 54.545 54.840 -0.054 0.000 1.035 272 L CB 0.038 42.055 42.059 -0.070 0.000 1.360 272 L HN 0.524 nan 8.230 nan 0.000 0.529 273 D N 0.715 121.132 120.400 0.028 0.000 2.308 273 D HA 0.110 4.750 4.640 -0.000 0.000 0.251 273 D C 1.239 177.613 176.300 0.124 0.000 1.127 273 D CA 0.105 54.144 54.000 0.065 0.000 0.876 273 D CB 2.280 43.116 40.800 0.060 0.000 1.176 273 D HN 0.173 nan 8.370 nan 0.000 0.446 274 G N 1.718 110.603 108.800 0.143 0.000 2.586 274 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 274 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 274 G C 0.812 175.866 174.900 0.257 0.000 1.128 274 G CA 0.278 45.506 45.100 0.213 0.000 0.774 274 G HN 0.498 nan 8.290 nan 0.000 0.543 275 D N -0.848 119.681 120.400 0.214 0.000 2.369 275 D HA 0.094 4.734 4.640 -0.000 0.000 0.211 275 D C 1.410 177.915 176.300 0.342 0.000 1.077 275 D CA -0.099 54.030 54.000 0.216 0.000 0.842 275 D CB 0.400 41.273 40.800 0.122 0.000 0.947 275 D HN 0.161 nan 8.370 nan 0.000 0.509 276 V N -0.581 119.535 119.914 0.337 0.000 3.426 276 V HA 0.191 4.311 4.120 -0.000 0.000 0.271 276 V C -0.284 175.877 176.094 0.112 0.000 1.530 276 V CA 0.747 63.197 62.300 0.249 0.000 1.021 276 V CB 0.983 32.879 31.823 0.122 0.000 0.824 276 V HN 0.129 nan 8.190 nan 0.000 0.432 277 T N 2.958 117.613 114.554 0.169 0.000 2.963 277 T HA 0.606 4.956 4.350 -0.000 0.000 0.328 277 T C -0.981 173.916 174.700 0.329 0.000 1.048 277 T CA -0.182 61.938 62.100 0.034 0.000 1.033 277 T CB 0.507 69.362 68.868 -0.022 0.000 1.010 277 T HN 0.320 nan 8.240 nan 0.000 0.469 278 F N 1.090 121.207 119.950 0.279 0.000 2.664 278 F HA 0.933 5.460 4.527 -0.000 0.000 0.317 278 F C -1.754 174.044 175.800 -0.002 0.000 1.108 278 F CA -2.029 56.100 58.000 0.215 0.000 0.957 278 F CB 1.401 40.518 39.000 0.194 0.000 1.365 278 F HN 0.332 nan 8.300 nan 0.000 0.475 279 F N 0.695 120.427 119.950 -0.362 0.000 2.605 279 F HA 0.822 5.349 4.527 -0.000 0.000 0.320 279 F C -0.767 174.610 175.800 -0.706 0.000 1.159 279 F CA -1.064 56.519 58.000 -0.696 0.000 0.999 279 F CB 1.795 40.053 39.000 -1.237 0.000 1.258 279 F HN 1.002 nan 8.300 nan 0.000 0.464 280 G N 2.445 110.504 108.800 -1.236 0.000 2.660 280 G HA2 0.839 4.799 3.960 -0.000 0.000 0.290 280 G HA3 0.839 4.799 3.960 -0.000 0.000 0.290 280 G C -2.386 171.816 174.900 -1.164 0.000 1.432 280 G CA -0.375 43.980 45.100 -1.241 0.000 0.807 280 G HN 1.167 nan 8.290 nan 0.000 0.485 281 A N -0.557 121.940 122.820 -0.538 0.000 2.475 281 A HA 0.836 5.156 4.320 -0.000 0.000 0.301 281 A C -1.702 175.984 177.584 0.170 0.000 1.059 281 A CA -0.620 51.323 52.037 -0.155 0.000 0.710 281 A CB 2.085 20.938 19.000 -0.246 0.000 1.288 281 A HN 1.770 nan 8.150 nan 0.000 0.408 282 L N 0.941 122.394 121.223 0.383 0.000 2.385 282 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 282 L C -0.309 176.753 176.870 0.320 0.000 0.990 282 L CA -0.359 54.700 54.840 0.365 0.000 0.821 282 L CB 1.755 44.061 42.059 0.411 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.253 125.730 120.400 0.128 0.000 2.276 283 K HA 0.489 4.809 4.320 -0.000 0.000 0.285 283 K C -0.962 175.536 176.600 -0.170 0.000 1.062 283 K CA -0.467 55.633 56.287 -0.313 0.000 0.918 283 K CB 0.536 32.767 32.500 -0.449 0.000 1.055 283 K HN 0.748 nan 8.250 nan 0.000 0.477 284 L N 5.131 126.256 121.223 -0.164 0.000 2.436 284 L HA 0.211 4.551 4.340 -0.000 0.000 0.265 284 L C 0.641 177.470 176.870 -0.070 0.000 1.168 284 L CA -0.633 54.175 54.840 -0.053 0.000 0.815 284 L CB 0.422 42.490 42.059 0.015 0.000 1.109 284 L HN 0.592 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.037 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502