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_9 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 62.299 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 143 T N 3.550 118.106 114.554 0.003 0.000 2.900 143 T HA 0.481 4.831 4.350 0.000 0.000 0.295 143 T C -0.704 174.001 174.700 0.008 0.000 1.044 143 T CA -0.524 61.581 62.100 0.008 0.000 0.995 143 T CB 2.412 71.291 68.868 0.017 0.000 1.072 143 T HN 0.683 nan 8.240 nan 0.000 0.473 144 Q N 2.430 122.240 119.800 0.016 0.000 2.421 144 Q HA 0.224 4.564 4.340 0.000 0.000 0.242 144 Q C -0.682 175.350 176.000 0.053 0.000 1.024 144 Q CA -0.674 55.141 55.803 0.019 0.000 0.891 144 Q CB 0.591 29.342 28.738 0.022 0.000 1.222 144 Q HN 0.515 nan 8.270 nan 0.000 0.483 145 D N 1.724 122.153 120.400 0.047 0.000 2.368 145 D HA 0.233 4.873 4.640 0.000 0.000 0.240 145 D C -0.087 176.285 176.300 0.120 0.000 1.169 145 D CA 0.056 54.106 54.000 0.083 0.000 0.906 145 D CB 0.794 41.638 40.800 0.073 0.000 1.187 145 D HN 0.602 nan 8.370 nan 0.000 0.435 146 C N -0.067 119.310 119.300 0.129 0.000 3.289 146 C HA 0.761 5.221 4.460 0.000 0.000 0.354 146 C C -1.217 173.716 174.990 -0.095 0.000 1.201 146 C CA -1.162 57.921 59.018 0.108 0.000 1.199 146 C CB 0.072 27.944 27.740 0.221 0.000 1.511 146 C HN 0.685 nan 8.230 nan 0.000 0.506 147 L N 1.381 122.447 121.223 -0.261 0.000 2.445 147 L HA 0.806 5.147 4.340 0.000 0.000 0.262 147 L C -0.981 175.515 176.870 -0.623 0.000 0.974 147 L CA -0.066 54.450 54.840 -0.540 0.000 0.822 147 L CB 2.018 43.865 42.059 -0.353 0.000 1.339 147 L HN 1.041 nan 8.230 nan 0.000 0.409 148 Q N 3.733 123.057 119.800 -0.792 0.000 2.359 148 Q HA 0.686 5.026 4.340 0.000 0.000 0.274 148 Q C -2.131 173.669 176.000 -0.334 0.000 1.074 148 Q CA -0.714 54.799 55.803 -0.483 0.000 0.810 148 Q CB 2.424 31.017 28.738 -0.241 0.000 1.342 148 Q HN 0.725 nan 8.270 nan 0.000 0.427 149 L N 4.412 125.460 121.223 -0.291 0.000 2.354 149 L HA 0.705 5.045 4.340 0.000 0.000 0.269 149 L C -0.436 176.473 176.870 0.065 0.000 1.005 149 L CA -1.051 53.692 54.840 -0.161 0.000 0.819 149 L CB 1.998 43.810 42.059 -0.411 0.000 1.311 149 L HN 0.670 nan 8.230 nan 0.000 0.423 150 I N -0.850 119.910 120.570 0.317 0.000 2.828 150 I HA 0.812 4.982 4.170 0.000 0.000 0.302 150 I C 0.014 176.470 176.117 0.566 0.000 1.101 150 I CA -1.021 60.559 61.300 0.468 0.000 1.031 150 I CB 2.069 40.249 38.000 0.300 0.000 1.231 150 I HN 0.621 nan 8.210 nan 0.000 0.427 151 A N 2.491 125.587 122.820 0.459 0.000 2.540 151 A HA 0.094 4.414 4.320 0.000 0.000 0.239 151 A C -0.255 177.383 177.584 0.089 0.000 1.061 151 A CA 0.294 52.404 52.037 0.123 0.000 0.758 151 A CB -0.148 18.845 19.000 -0.011 0.000 0.991 151 A HN 0.803 nan 8.150 nan 0.000 0.502 152 D N 1.770 122.176 120.400 0.010 0.000 2.467 152 D HA 0.285 4.925 4.640 0.000 0.000 0.220 152 D C 1.224 177.515 176.300 -0.015 0.000 1.103 152 D CA 0.347 54.359 54.000 0.020 0.000 0.886 152 D CB 0.301 41.115 40.800 0.022 0.000 1.025 152 D HN 0.386 nan 8.370 nan 0.000 0.514 153 S N 2.627 118.327 115.700 0.001 0.000 2.537 153 S HA -0.115 4.355 4.470 0.000 0.000 0.240 153 S C 1.113 175.708 174.600 -0.009 0.000 0.981 153 S CA 0.388 58.583 58.200 -0.009 0.000 0.948 153 S CB 0.003 63.206 63.200 0.005 0.000 0.759 153 S HN 0.461 nan 8.310 nan 0.000 0.531 154 E N 1.052 121.250 120.200 -0.004 0.000 2.479 154 E HA 0.189 4.539 4.350 0.000 0.000 0.193 154 E C -0.127 176.467 176.600 -0.011 0.000 1.049 154 E CA 0.257 56.656 56.400 -0.003 0.000 0.870 154 E CB 0.425 30.129 29.700 0.006 0.000 0.944 154 E HN 0.442 nan 8.360 nan 0.000 0.492 155 T N 2.162 116.703 114.554 -0.023 0.000 2.907 155 T HA 0.403 4.753 4.350 0.000 0.000 0.292 155 T C -2.585 172.090 174.700 -0.043 0.000 1.043 155 T CA -1.346 60.736 62.100 -0.030 0.000 1.003 155 T CB 2.662 71.510 68.868 -0.034 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.270 nan 4.420 nan 0.000 0.284 156 P C -0.179 177.090 177.300 -0.052 0.000 1.258 156 P CA -0.469 62.607 63.100 -0.040 0.000 0.824 156 P CB 0.313 31.998 31.700 -0.025 0.000 1.038 157 T N -0.180 114.341 114.554 -0.056 0.000 2.946 157 T HA 0.182 4.532 4.350 0.000 0.000 0.311 157 T C 0.695 175.382 174.700 -0.021 0.000 1.063 157 T CA -0.337 61.727 62.100 -0.060 0.000 1.139 157 T CB -0.280 68.557 68.868 -0.052 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.918 123.489 120.570 0.001 0.000 2.371 158 I HA 0.168 4.338 4.170 0.000 0.000 0.290 158 I C 0.539 176.724 176.117 0.114 0.000 1.028 158 I CA -0.652 60.669 61.300 0.036 0.000 1.345 158 I CB 0.892 38.902 38.000 0.016 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.884 126.732 119.800 0.080 0.000 2.307 159 Q HA 0.385 4.725 4.340 0.000 0.000 0.262 159 Q C -0.594 175.475 176.000 0.114 0.000 0.961 159 Q CA -0.373 55.496 55.803 0.110 0.000 0.882 159 Q CB 2.147 30.921 28.738 0.060 0.000 1.264 159 Q HN 0.518 nan 8.270 nan 0.000 0.446 160 K N 0.874 121.393 120.400 0.199 0.000 3.309 160 K HA 0.279 4.599 4.320 0.000 0.000 0.187 160 K C -0.290 176.434 176.600 0.206 0.000 1.085 160 K CA -0.270 56.120 56.287 0.171 0.000 0.867 160 K CB 1.046 33.637 32.500 0.152 0.000 0.846 160 K HN 0.930 nan 8.250 nan 0.000 0.522 161 G N 1.015 109.894 108.800 0.131 0.000 2.912 161 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 161 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 161 G C 0.376 175.315 174.900 0.064 0.000 0.352 161 G CA 0.403 45.553 45.100 0.083 0.000 1.051 161 G HN 0.367 nan 8.290 nan 0.000 0.501 162 S N 0.235 115.910 115.700 -0.041 0.000 1.707 162 S HA -0.261 4.209 4.470 0.000 0.000 0.235 162 S C 0.805 175.210 174.600 -0.325 0.000 0.875 162 S CA 2.059 60.119 58.200 -0.232 0.000 1.437 162 S CB -1.253 61.717 63.200 -0.382 0.000 1.819 162 S HN 1.360 nan 8.310 nan 0.000 0.531 163 Y N 1.063 121.388 120.300 0.043 0.000 2.528 163 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 163 Y C 0.531 176.442 175.900 0.018 0.000 1.093 163 Y CA -0.595 57.495 58.100 -0.016 0.000 1.134 163 Y CB 1.697 40.144 38.460 -0.022 0.000 1.253 163 Y HN 0.002 nan 8.280 nan 0.000 0.478 164 T N 2.913 117.501 114.554 0.057 0.000 2.841 164 T HA 0.497 4.847 4.350 0.000 0.000 0.285 164 T C -1.290 173.326 174.700 -0.140 0.000 0.991 164 T CA -0.684 61.447 62.100 0.050 0.000 0.966 164 T CB 0.277 69.152 68.868 0.012 0.000 0.962 164 T HN 0.204 nan 8.240 nan 0.000 0.438 165 F N 1.578 121.502 119.950 -0.044 0.000 2.450 165 F HA 0.571 5.098 4.527 0.000 0.000 0.332 165 F C 0.318 175.965 175.800 -0.255 0.000 1.093 165 F CA -1.156 56.774 58.000 -0.117 0.000 1.003 165 F CB 1.195 40.140 39.000 -0.090 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.633 124.360 119.914 -0.312 0.000 2.583 166 V HA 0.252 4.372 4.120 0.000 0.000 0.287 166 V C -2.008 173.560 176.094 -0.877 0.000 1.051 166 V CA -1.621 60.262 62.300 -0.694 0.000 1.010 166 V CB 0.985 32.089 31.823 -1.198 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 -0.917 176.152 177.300 -0.384 0.000 1.343 167 P CA -0.359 62.517 63.100 -0.374 0.000 0.826 167 P CB 0.256 31.841 31.700 -0.191 0.000 0.956 168 W N 4.051 125.376 121.300 0.042 0.000 2.237 168 W HA 0.463 5.123 4.660 0.000 0.000 0.335 168 W C 0.110 176.650 176.519 0.035 0.000 1.230 168 W CA -0.790 56.584 57.345 0.049 0.000 1.253 168 W CB 0.822 30.327 29.460 0.075 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.656 125.095 121.223 0.360 0.000 2.410 169 L HA 0.465 4.805 4.340 0.000 0.000 0.270 169 L C -0.986 175.987 176.870 0.170 0.000 0.983 169 L CA -1.070 53.890 54.840 0.201 0.000 0.822 169 L CB 1.319 43.471 42.059 0.155 0.000 1.285 169 L HN 0.361 nan 8.230 nan 0.000 0.409 170 L N 3.364 124.647 121.223 0.101 0.000 2.534 170 L HA 0.186 4.526 4.340 0.000 0.000 0.271 170 L C 1.207 178.116 176.870 0.064 0.000 1.178 170 L CA 1.030 55.895 54.840 0.043 0.000 0.907 170 L CB 0.989 43.059 42.059 0.017 0.000 1.164 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.148 120.876 115.700 0.048 0.000 2.371 171 S HA 0.199 4.669 4.470 0.000 0.000 0.221 171 S C 0.041 174.783 174.600 0.237 0.000 1.036 171 S CA 0.712 58.994 58.200 0.136 0.000 0.965 171 S CB -0.053 63.243 63.200 0.159 0.000 0.845 171 S HN 0.685 nan 8.310 nan 0.000 0.475 172 F N -0.229 119.727 119.950 0.009 0.000 2.725 172 F HA 0.598 5.125 4.527 0.000 0.000 0.311 172 F C -1.399 174.400 175.800 -0.001 0.000 1.121 172 F CA -1.204 56.800 58.000 0.006 0.000 0.978 172 F CB 0.878 39.883 39.000 0.008 0.000 1.274 172 F HN -0.061 nan 8.300 nan 0.000 0.440 173 K N 3.851 124.275 120.400 0.039 0.000 2.507 173 K HA 0.584 4.904 4.320 0.000 0.000 0.252 173 K C -1.713 174.977 176.600 0.150 0.000 0.943 173 K CA -0.755 55.493 56.287 -0.065 0.000 0.808 173 K CB 1.960 34.429 32.500 -0.051 0.000 1.142 173 K HN 1.021 nan 8.250 nan 0.000 0.426 174 R N 3.063 123.664 120.500 0.168 0.000 2.534 174 R HA 0.514 4.855 4.340 0.000 0.000 0.301 174 R C -0.356 176.010 176.300 0.111 0.000 0.961 174 R CA 0.469 56.690 56.100 0.201 0.000 0.871 174 R CB 1.521 32.011 30.300 0.317 0.000 1.170 174 R HN 0.954 nan 8.270 nan 0.000 0.446 175 G N 1.417 110.266 108.800 0.081 0.000 2.615 175 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 175 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 175 G C 0.038 174.963 174.900 0.043 0.000 1.339 175 G CA 0.013 45.148 45.100 0.058 0.000 0.884 175 G HN 0.767 nan 8.290 nan 0.000 0.559 176 S N -1.659 114.065 115.700 0.040 0.000 2.733 176 S HA 0.599 5.069 4.470 0.000 0.000 0.247 176 S C 1.962 176.586 174.600 0.039 0.000 1.043 176 S CA 1.084 59.303 58.200 0.031 0.000 1.066 176 S CB 0.905 64.120 63.200 0.026 0.000 1.045 176 S HN 2.111 nan 8.310 nan 0.000 0.586 177 A N 1.491 124.351 122.820 0.065 0.000 2.016 177 A HA 0.493 4.813 4.320 0.000 0.000 0.217 177 A C 0.714 178.357 177.584 0.098 0.000 1.162 177 A CA 0.535 52.639 52.037 0.112 0.000 0.662 177 A CB -0.224 18.882 19.000 0.178 0.000 0.812 177 A HN 0.542 nan 8.150 nan 0.000 0.450 178 L N -0.808 120.444 121.223 0.049 0.000 2.354 178 L HA 0.620 4.960 4.340 0.000 0.000 0.269 178 L C -0.485 176.346 176.870 -0.066 0.000 1.005 178 L CA -0.517 54.301 54.840 -0.035 0.000 0.819 178 L CB 2.154 44.175 42.059 -0.062 0.000 1.311 178 L HN 0.198 nan 8.230 nan 0.000 0.423 179 E N 0.705 120.848 120.200 -0.095 0.000 2.408 179 E HA 0.274 4.624 4.350 0.000 0.000 0.275 179 E C -1.589 174.951 176.600 -0.100 0.000 0.935 179 E CA -0.769 55.583 56.400 -0.082 0.000 0.775 179 E CB 2.962 32.630 29.700 -0.053 0.000 1.277 179 E HN 0.459 nan 8.360 nan 0.000 0.455 180 E N 2.303 122.456 120.200 -0.078 0.000 2.197 180 E HA 0.232 4.582 4.350 0.000 0.000 0.281 180 E C -1.255 175.325 176.600 -0.032 0.000 0.995 180 E CA -0.323 56.039 56.400 -0.064 0.000 0.808 180 E CB 1.156 30.831 29.700 -0.042 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.368 124.756 120.400 -0.021 0.000 2.637 181 K HA 0.098 4.418 4.320 0.000 0.000 0.248 181 K C -1.074 175.527 176.600 0.002 0.000 0.971 181 K CA -0.270 56.009 56.287 -0.014 0.000 0.858 181 K CB 0.748 33.231 32.500 -0.028 0.000 1.170 181 K HN 0.665 nan 8.250 nan 0.000 0.443 182 E N 3.217 123.422 120.200 0.007 0.000 2.228 182 E HA -0.348 4.002 4.350 0.000 0.000 0.213 182 E C -0.461 176.159 176.600 0.034 0.000 1.282 182 E CA 0.725 57.129 56.400 0.006 0.000 0.707 182 E CB -1.111 28.578 29.700 -0.019 0.000 1.150 182 E HN 0.902 nan 8.360 nan 0.000 0.362 183 N N -0.656 118.097 118.700 0.089 0.000 2.741 183 N HA -0.209 4.531 4.740 0.000 0.000 0.251 183 N C -0.718 174.957 175.510 0.276 0.000 1.112 183 N CA 1.794 54.967 53.050 0.204 0.000 0.750 183 N CB -0.172 38.403 38.487 0.146 0.000 1.119 183 N HN 0.356 nan 8.380 nan 0.000 0.561 184 K N 0.041 120.529 120.400 0.147 0.000 2.480 184 K HA 0.571 4.891 4.320 0.000 0.000 0.258 184 K C -0.286 176.321 176.600 0.012 0.000 0.990 184 K CA -0.685 55.678 56.287 0.128 0.000 0.857 184 K CB 1.682 34.226 32.500 0.073 0.000 1.384 184 K HN -0.008 nan 8.250 nan 0.000 0.446 185 I N 2.600 123.140 120.570 -0.051 0.000 2.315 185 I HA 0.186 4.356 4.170 0.000 0.000 0.291 185 I C -0.794 175.227 176.117 -0.160 0.000 1.006 185 I CA -0.845 60.339 61.300 -0.192 0.000 1.265 185 I CB 0.970 38.731 38.000 -0.398 0.000 1.387 185 I HN 0.256 nan 8.210 nan 0.000 0.475 186 L N 8.538 129.673 121.223 -0.146 0.000 2.282 186 L HA 0.466 4.806 4.340 0.000 0.000 0.288 186 L C -0.421 176.354 176.870 -0.158 0.000 1.033 186 L CA -0.285 54.477 54.840 -0.130 0.000 0.807 186 L CB 1.555 43.561 42.059 -0.088 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.295 126.099 119.914 -0.183 0.000 2.530 187 V HA 0.333 4.453 4.120 0.000 0.000 0.282 187 V C 0.758 176.798 176.094 -0.090 0.000 1.048 187 V CA -0.392 61.793 62.300 -0.191 0.000 0.997 187 V CB 0.997 32.659 31.823 -0.268 0.000 0.987 187 V HN 0.778 nan 8.190 nan 0.000 0.477 188 K N 2.792 123.175 120.400 -0.028 0.000 2.402 188 K HA 0.373 4.693 4.320 0.000 0.000 0.204 188 K C 0.016 176.634 176.600 0.031 0.000 1.056 188 K CA 0.106 56.391 56.287 -0.004 0.000 1.069 188 K CB 1.193 33.693 32.500 0.001 0.000 0.888 188 K HN 0.693 nan 8.250 nan 0.000 0.546 189 E N 0.962 121.212 120.200 0.083 0.000 2.287 189 E HA 0.176 4.526 4.350 0.000 0.000 0.274 189 E C -1.239 175.453 176.600 0.154 0.000 0.896 189 E CA -0.241 56.219 56.400 0.099 0.000 0.788 189 E CB 1.894 31.654 29.700 0.100 0.000 1.244 189 E HN -0.141 nan 8.360 nan 0.000 0.408 190 T N 1.576 116.180 114.554 0.082 0.000 2.946 190 T HA 0.448 4.798 4.350 0.000 0.000 0.311 190 T C 0.337 175.082 174.700 0.075 0.000 1.063 190 T CA 0.500 62.647 62.100 0.078 0.000 1.139 190 T CB 0.790 69.668 68.868 0.017 0.000 0.994 190 T HN 0.715 nan 8.240 nan 0.000 0.547 191 G N 1.196 110.050 108.800 0.091 0.000 2.317 191 G HA2 0.383 4.343 3.960 0.000 0.000 0.293 191 G HA3 0.383 4.343 3.960 0.000 0.000 0.293 191 G C -2.251 172.574 174.900 -0.124 0.000 1.287 191 G CA -0.973 44.070 45.100 -0.095 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.197 120.057 120.300 -0.076 0.000 2.328 192 Y HA 0.743 5.293 4.550 0.000 0.000 0.337 192 Y C -0.143 175.691 175.900 -0.110 0.000 1.008 192 Y CA -0.262 57.865 58.100 0.045 0.000 1.129 192 Y CB 1.409 39.888 38.460 0.032 0.000 1.185 192 Y HN 0.375 nan 8.280 nan 0.000 0.476 193 F N 2.673 122.773 119.950 0.250 0.000 2.593 193 F HA 0.432 4.959 4.527 0.000 0.000 0.320 193 F C -0.892 175.077 175.800 0.281 0.000 1.060 193 F CA -1.505 56.623 58.000 0.213 0.000 0.940 193 F CB 1.336 40.404 39.000 0.113 0.000 1.268 193 F HN 0.256 nan 8.300 nan 0.000 0.475 194 F N 3.943 124.088 119.950 0.326 0.000 2.361 194 F HA 0.673 5.200 4.527 0.000 0.000 0.364 194 F C -0.915 175.050 175.800 0.275 0.000 1.117 194 F CA -1.029 57.120 58.000 0.248 0.000 1.071 194 F CB 0.213 39.323 39.000 0.183 0.000 1.188 194 F HN 0.239 nan 8.300 nan 0.000 0.464 195 I N 7.534 127.937 120.570 -0.279 0.000 2.460 195 I HA 0.385 4.555 4.170 0.000 0.000 0.298 195 I C -1.102 174.729 176.117 -0.477 0.000 0.989 195 I CA -1.066 60.078 61.300 -0.260 0.000 1.173 195 I CB 1.454 39.450 38.000 -0.006 0.000 1.338 195 I HN 0.600 nan 8.210 nan 0.000 0.456 196 Y N 2.683 122.755 120.300 -0.379 0.000 2.544 196 Y HA 0.915 5.465 4.550 0.000 0.000 0.342 196 Y C -0.537 175.291 175.900 -0.121 0.000 1.062 196 Y CA -1.183 56.684 58.100 -0.389 0.000 1.023 196 Y CB 1.797 40.080 38.460 -0.296 0.000 1.308 196 Y HN 0.626 nan 8.280 nan 0.000 0.457 197 G N 1.813 110.487 108.800 -0.210 0.000 2.759 197 G HA2 0.496 4.456 3.960 0.000 0.000 0.297 197 G HA3 0.496 4.456 3.960 0.000 0.000 0.297 197 G C -2.567 172.132 174.900 -0.335 0.000 1.434 197 G CA -0.958 44.032 45.100 -0.183 0.000 0.980 197 G HN 0.893 nan 8.290 nan 0.000 0.531 198 Q N 0.682 120.155 119.800 -0.545 0.000 2.359 198 Q HA 0.731 5.071 4.340 0.000 0.000 0.274 198 Q C -1.807 173.901 176.000 -0.488 0.000 1.074 198 Q CA -0.723 54.806 55.803 -0.456 0.000 0.810 198 Q CB 2.950 31.380 28.738 -0.515 0.000 1.342 198 Q HN 0.489 nan 8.270 nan 0.000 0.427 199 V N 3.300 123.036 119.914 -0.296 0.000 2.789 199 V HA 0.452 4.572 4.120 0.000 0.000 0.311 199 V C -1.221 174.660 176.094 -0.355 0.000 1.073 199 V CA -0.903 61.154 62.300 -0.405 0.000 0.921 199 V CB 1.878 33.325 31.823 -0.626 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.935 125.940 121.223 -0.363 0.000 2.262 200 L HA 0.576 4.916 4.340 0.000 0.000 0.288 200 L C -1.077 175.597 176.870 -0.327 0.000 1.035 200 L CA -0.058 54.657 54.840 -0.208 0.000 0.820 200 L CB 0.345 42.358 42.059 -0.077 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.528 122.834 120.300 0.009 0.000 2.313 201 Y HA 0.426 4.976 4.550 0.000 0.000 0.332 201 Y C 1.369 177.269 175.900 -0.000 0.000 1.071 201 Y CA -0.017 58.082 58.100 -0.002 0.000 1.169 201 Y CB 1.470 39.927 38.460 -0.005 0.000 1.192 201 Y HN 0.672 nan 8.280 nan 0.000 0.487 202 T N -2.377 112.249 114.554 0.119 0.000 3.288 202 T HA 0.124 4.474 4.350 0.000 0.000 0.293 202 T C -0.354 174.389 174.700 0.072 0.000 1.008 202 T CA -0.554 61.591 62.100 0.074 0.000 0.929 202 T CB -0.153 68.735 68.868 0.033 0.000 1.152 202 T HN 0.515 nan 8.240 nan 0.000 0.517 203 D N 1.288 121.750 120.400 0.104 0.000 2.255 203 D HA 0.303 4.943 4.640 0.000 0.000 0.249 203 D C 0.740 177.068 176.300 0.046 0.000 1.078 203 D CA -0.367 53.676 54.000 0.072 0.000 0.896 203 D CB 1.982 42.835 40.800 0.087 0.000 1.194 203 D HN 0.038 nan 8.370 nan 0.000 0.429 204 K N 0.654 121.076 120.400 0.036 0.000 2.365 204 K HA 0.043 4.363 4.320 0.000 0.000 0.197 204 K C 0.337 176.960 176.600 0.039 0.000 1.042 204 K CA 0.242 56.549 56.287 0.033 0.000 0.987 204 K CB -0.034 32.485 32.500 0.031 0.000 0.779 204 K HN 0.353 nan 8.250 nan 0.000 0.484 205 T N 1.080 115.655 114.554 0.035 0.000 2.939 205 T HA -0.134 4.216 4.350 0.000 0.000 0.312 205 T C 0.922 175.657 174.700 0.058 0.000 1.064 205 T CA 0.624 62.762 62.100 0.063 0.000 1.136 205 T CB 0.151 69.034 68.868 0.025 0.000 1.035 205 T HN 0.404 nan 8.240 nan 0.000 0.538 206 Y N 1.396 121.674 120.300 -0.038 0.000 2.298 206 Y HA 0.163 4.713 4.550 0.000 0.000 0.287 206 Y C 0.644 176.511 175.900 -0.055 0.000 1.164 206 Y CA 0.513 58.589 58.100 -0.039 0.000 1.229 206 Y CB 0.073 38.512 38.460 -0.035 0.000 0.977 206 Y HN 0.607 nan 8.280 nan 0.000 0.538 207 A N 1.432 123.730 122.820 -0.870 0.000 2.465 207 A HA 0.648 4.968 4.320 0.000 0.000 0.292 207 A C -0.916 176.337 177.584 -0.552 0.000 1.041 207 A CA -0.931 50.625 52.037 -0.802 0.000 0.718 207 A CB 1.058 19.343 19.000 -1.192 0.000 1.266 207 A HN 0.201 nan 8.150 nan 0.000 0.403 208 M N 0.930 120.232 119.600 -0.496 0.000 2.821 208 M HA 0.900 5.380 4.480 0.000 0.000 0.304 208 M C 0.513 176.342 176.300 -0.785 0.000 1.233 208 M CA -0.075 54.829 55.300 -0.660 0.000 0.851 208 M CB 1.639 33.740 32.600 -0.832 0.000 1.723 208 M HN 1.632 nan 8.290 nan 0.000 0.493 209 G N 0.085 108.315 108.800 -0.950 0.000 2.337 209 G HA2 0.442 4.402 3.960 0.000 0.000 0.298 209 G HA3 0.442 4.402 3.960 0.000 0.000 0.298 209 G C -1.999 172.842 174.900 -0.097 0.000 1.335 209 G CA -0.783 44.005 45.100 -0.521 0.000 0.875 209 G HN 1.102 nan 8.290 nan 0.000 0.579 210 H N -2.104 116.968 119.070 0.004 0.000 2.960 210 H HA 0.837 5.393 4.556 0.000 0.000 0.338 210 H C -0.949 174.357 175.328 -0.036 0.000 1.261 210 H CA -1.301 54.750 56.048 0.004 0.000 1.136 210 H CB 1.556 31.339 29.762 0.035 0.000 1.875 210 H HN 0.560 nan 8.280 nan 0.000 0.550 211 L N 1.435 122.691 121.223 0.056 0.000 2.362 211 L HA 0.477 4.817 4.340 0.000 0.000 0.275 211 L C -0.736 176.135 176.870 0.001 0.000 0.998 211 L CA -0.847 53.994 54.840 0.000 0.000 0.820 211 L CB 2.083 44.124 42.059 -0.029 0.000 1.270 211 L HN 0.524 nan 8.230 nan 0.000 0.415 212 I N 3.244 123.839 120.570 0.041 0.000 2.306 212 I HA 0.252 4.422 4.170 0.000 0.000 0.288 212 I C -0.137 175.985 176.117 0.009 0.000 1.036 212 I CA -0.146 61.178 61.300 0.039 0.000 1.221 212 I CB 0.995 39.126 38.000 0.218 0.000 1.385 212 I HN 0.653 nan 8.210 nan 0.000 0.472 213 Q N 5.960 125.749 119.800 -0.018 0.000 2.248 213 Q HA 0.600 4.940 4.340 0.000 0.000 0.263 213 Q C -0.428 175.564 176.000 -0.014 0.000 1.007 213 Q CA -0.978 54.803 55.803 -0.036 0.000 0.877 213 Q CB 2.717 31.423 28.738 -0.053 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.080 121.555 120.500 -0.042 0.000 2.480 214 R HA 0.313 4.653 4.340 0.000 0.000 0.306 214 R C -1.195 175.079 176.300 -0.043 0.000 0.958 214 R CA -0.569 55.505 56.100 -0.044 0.000 0.861 214 R CB 0.936 31.198 30.300 -0.063 0.000 1.171 214 R HN 0.490 nan 8.270 nan 0.000 0.445 215 K N 4.403 124.777 120.400 -0.043 0.000 2.300 215 K HA 0.200 4.520 4.320 0.000 0.000 0.264 215 K C -0.610 175.958 176.600 -0.054 0.000 1.083 215 K CA -0.473 55.789 56.287 -0.042 0.000 0.958 215 K CB 1.394 33.871 32.500 -0.039 0.000 1.318 215 K HN 0.388 nan 8.250 nan 0.000 0.448 216 K N 1.206 121.580 120.400 -0.044 0.000 2.489 216 K HA -0.059 4.261 4.320 0.000 0.000 0.278 216 K C 1.032 177.597 176.600 -0.057 0.000 1.000 216 K CA -0.185 56.075 56.287 -0.045 0.000 1.012 216 K CB 1.011 33.508 32.500 -0.006 0.000 0.903 216 K HN 0.253 nan 8.250 nan 0.000 0.485 217 V N 3.766 123.618 119.914 -0.104 0.000 2.878 217 V HA -0.066 4.054 4.120 0.000 0.000 0.250 217 V C 0.113 176.204 176.094 -0.004 0.000 1.075 217 V CA 0.959 63.193 62.300 -0.109 0.000 1.096 217 V CB -0.182 31.509 31.823 -0.220 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.501 118.516 119.070 -0.089 0.000 2.504 218 H HA 0.618 5.174 4.556 0.000 0.000 0.322 218 H C -0.983 174.216 175.328 -0.215 0.000 1.055 218 H CA -0.769 55.172 56.048 -0.178 0.000 1.231 218 H CB 1.688 31.405 29.762 -0.076 0.000 1.417 218 H HN 0.169 nan 8.280 nan 0.000 0.472 219 V N 4.908 124.650 119.914 -0.286 0.000 2.638 219 V HA 0.307 4.427 4.120 0.000 0.000 0.306 219 V C -0.832 174.977 176.094 -0.476 0.000 1.052 219 V CA -0.818 61.349 62.300 -0.223 0.000 0.885 219 V CB 1.449 33.209 31.823 -0.106 0.000 0.999 219 V HN 0.548 nan 8.190 nan 0.000 0.424 220 F N 1.891 121.847 119.950 0.010 0.000 2.532 220 F HA 0.777 5.304 4.527 0.000 0.000 0.321 220 F C 1.180 176.980 175.800 -0.000 0.000 1.089 220 F CA 0.418 58.416 58.000 -0.003 0.000 0.926 220 F CB 1.839 40.835 39.000 -0.006 0.000 1.168 220 F HN 0.841 nan 8.300 nan 0.000 0.459 221 G N 2.332 111.236 108.800 0.174 0.000 2.684 221 G HA2 -0.394 3.566 3.960 0.000 0.000 0.332 221 G HA3 -0.394 3.566 3.960 0.000 0.000 0.332 221 G C 0.549 175.489 174.900 0.066 0.000 1.306 221 G CA 0.797 45.957 45.100 0.100 0.000 1.002 221 G HN 0.892 nan 8.290 nan 0.000 0.545 222 D N 1.621 122.056 120.400 0.059 0.000 2.352 222 D HA 0.165 4.805 4.640 0.000 0.000 0.236 222 D C 0.708 177.035 176.300 0.045 0.000 1.148 222 D CA 0.462 54.487 54.000 0.041 0.000 0.844 222 D CB -0.308 40.511 40.800 0.031 0.000 0.933 222 D HN 0.671 nan 8.370 nan 0.000 0.507 223 E N 0.198 120.437 120.200 0.066 0.000 2.418 223 E HA 0.180 4.530 4.350 0.000 0.000 0.261 223 E C -0.081 176.542 176.600 0.039 0.000 1.070 223 E CA -0.228 56.211 56.400 0.065 0.000 0.931 223 E CB 1.110 30.875 29.700 0.108 0.000 0.954 223 E HN 0.268 nan 8.360 nan 0.000 0.439 224 L N 2.020 123.261 121.223 0.031 0.000 2.292 224 L HA 0.062 4.402 4.340 0.000 0.000 0.284 224 L C 1.476 178.352 176.870 0.012 0.000 1.065 224 L CA -0.177 54.673 54.840 0.017 0.000 0.806 224 L CB 1.397 43.464 42.059 0.013 0.000 1.175 224 L HN 0.617 nan 8.230 nan 0.000 0.431 225 S N 2.713 118.414 115.700 0.002 0.000 2.453 225 S HA -0.019 4.451 4.470 0.000 0.000 0.231 225 S C 0.311 174.903 174.600 -0.014 0.000 1.005 225 S CA 0.166 58.362 58.200 -0.008 0.000 0.949 225 S CB -0.065 63.125 63.200 -0.016 0.000 0.774 225 S HN 0.395 nan 8.310 nan 0.000 0.510 226 L N 2.206 123.422 121.223 -0.013 0.000 2.305 226 L HA 0.636 4.976 4.340 0.000 0.000 0.284 226 L C -1.131 175.724 176.870 -0.025 0.000 1.013 226 L CA -0.557 54.269 54.840 -0.022 0.000 0.819 226 L CB 1.786 43.831 42.059 -0.023 0.000 1.227 226 L HN 0.020 nan 8.230 nan 0.000 0.417 227 V N 3.338 123.229 119.914 -0.038 0.000 2.555 227 V HA 0.494 4.614 4.120 0.000 0.000 0.302 227 V C -0.035 176.013 176.094 -0.076 0.000 1.038 227 V CA -0.616 61.654 62.300 -0.051 0.000 0.887 227 V CB 2.141 33.931 31.823 -0.054 0.000 0.991 227 V HN 0.759 nan 8.190 nan 0.000 0.434 228 T N 6.057 120.561 114.554 -0.083 0.000 2.727 228 T HA 0.396 4.746 4.350 0.000 0.000 0.298 228 T C 1.186 175.768 174.700 -0.197 0.000 0.942 228 T CA -0.200 61.837 62.100 -0.105 0.000 0.997 228 T CB 0.750 69.577 68.868 -0.068 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.303 123.342 121.223 -0.307 0.000 2.068 229 L HA 0.257 4.597 4.340 0.000 0.000 0.204 229 L C -0.121 176.146 176.870 -1.004 0.000 1.076 229 L CA 1.172 55.574 54.840 -0.730 0.000 0.753 229 L CB 0.019 41.544 42.059 -0.890 0.000 0.910 229 L HN 0.527 nan 8.230 nan 0.000 0.439 230 F N -1.050 118.891 119.950 -0.015 0.000 2.601 230 F HA 0.506 5.033 4.527 0.000 0.000 0.309 230 F C -0.253 175.512 175.800 -0.059 0.000 1.089 230 F CA -1.025 56.959 58.000 -0.028 0.000 0.940 230 F CB 1.479 40.462 39.000 -0.029 0.000 1.273 230 F HN -0.144 nan 8.300 nan 0.000 0.450 231 R N 0.885 121.440 120.500 0.091 0.000 2.574 231 R HA 0.804 5.144 4.340 0.000 0.000 0.288 231 R C -2.008 174.223 176.300 -0.114 0.000 1.004 231 R CA -0.519 55.551 56.100 -0.050 0.000 0.895 231 R CB 1.407 31.672 30.300 -0.059 0.000 1.191 231 R HN 0.801 nan 8.270 nan 0.000 0.444 232 c N 4.653 123.068 118.600 -0.308 0.000 2.358 232 c HA 0.791 5.362 4.570 0.000 0.000 0.342 232 c C -0.105 173.809 174.090 -0.292 0.000 1.234 232 c CA -0.504 55.639 56.329 -0.309 0.000 1.969 232 c CB 0.358 42.559 42.510 -0.515 0.000 2.346 232 c HN 0.906 nan 8.230 nan 0.000 0.525 233 I N 5.015 125.471 120.570 -0.190 0.000 2.680 233 I HA 0.399 4.569 4.170 0.000 0.000 0.291 233 I C -1.749 174.266 176.117 -0.171 0.000 1.244 233 I CA -0.143 61.028 61.300 -0.215 0.000 1.042 233 I CB 1.746 39.632 38.000 -0.190 0.000 1.277 233 I HN 0.575 nan 8.210 nan 0.000 0.423 234 Q N 5.640 125.306 119.800 -0.223 0.000 2.323 234 Q HA 0.440 4.780 4.340 0.000 0.000 0.271 234 Q C -1.259 174.625 176.000 -0.193 0.000 1.048 234 Q CA -0.861 54.848 55.803 -0.156 0.000 0.792 234 Q CB 2.658 31.343 28.738 -0.089 0.000 1.280 234 Q HN 0.609 nan 8.270 nan 0.000 0.441 235 N N 2.340 120.961 118.700 -0.132 0.000 2.513 235 N HA 0.274 5.014 4.740 0.000 0.000 0.268 235 N C -0.296 175.167 175.510 -0.079 0.000 1.180 235 N CA 0.225 53.202 53.050 -0.123 0.000 0.948 235 N CB 0.708 39.163 38.487 -0.054 0.000 1.083 235 N HN 0.390 nan 8.380 nan 0.000 0.455 236 M N 2.395 121.950 119.600 -0.074 0.000 2.578 236 M HA 0.510 4.990 4.480 0.000 0.000 0.321 236 M C -1.972 174.333 176.300 0.007 0.000 1.182 236 M CA -1.967 53.317 55.300 -0.027 0.000 0.965 236 M CB 1.052 33.632 32.600 -0.032 0.000 1.694 236 M HN 0.300 nan 8.290 nan 0.000 0.461 237 P HA 0.377 nan 4.420 nan 0.000 0.297 237 P C -0.442 176.875 177.300 0.028 0.000 1.307 237 P CA -0.252 62.862 63.100 0.024 0.000 0.773 237 P CB 1.348 33.062 31.700 0.022 0.000 1.265 238 E N -1.199 119.017 120.200 0.026 0.000 2.472 238 E HA 0.078 4.428 4.350 0.000 0.000 0.196 238 E C -0.173 176.440 176.600 0.022 0.000 1.033 238 E CA 0.418 56.833 56.400 0.026 0.000 0.886 238 E CB 0.250 29.964 29.700 0.023 0.000 0.944 238 E HN 0.513 nan 8.360 nan 0.000 0.492 239 T N -1.103 113.464 114.554 0.021 0.000 2.881 239 T HA 0.456 4.807 4.350 0.000 0.000 0.291 239 T C 0.053 174.766 174.700 0.021 0.000 0.990 239 T CA -0.828 61.283 62.100 0.019 0.000 0.976 239 T CB 1.144 70.022 68.868 0.017 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.614 121.850 121.223 0.022 0.000 3.573 240 L HA -0.094 4.246 4.340 0.000 0.000 0.578 240 L C -2.445 174.443 176.870 0.029 0.000 1.299 240 L CA -0.603 54.251 54.840 0.024 0.000 0.914 240 L CB -1.489 40.583 42.059 0.021 0.000 1.563 240 L HN 0.517 nan 8.230 nan 0.000 0.860 241 P HA 0.231 nan 4.420 nan 0.000 0.271 241 P C -0.442 176.889 177.300 0.051 0.000 1.226 241 P CA 0.153 63.279 63.100 0.042 0.000 0.765 241 P CB 0.588 32.315 31.700 0.046 0.000 0.835 242 N N 2.222 120.955 118.700 0.055 0.000 2.751 242 N HA 0.209 4.949 4.740 0.000 0.000 0.234 242 N C -1.350 174.203 175.510 0.073 0.000 1.403 242 N CA -0.473 52.613 53.050 0.060 0.000 0.747 242 N CB 0.247 38.761 38.487 0.045 0.000 1.326 242 N HN 0.192 nan 8.380 nan 0.000 0.532 243 N N 0.523 119.288 118.700 0.107 0.000 2.354 243 N HA 0.359 5.099 4.740 0.000 0.000 0.287 243 N C -0.639 174.978 175.510 0.178 0.000 1.016 243 N CA -0.364 52.759 53.050 0.122 0.000 0.871 243 N CB 1.713 40.262 38.487 0.103 0.000 1.299 243 N HN 0.420 nan 8.380 nan 0.000 0.482 244 S N 0.319 116.105 115.700 0.142 0.000 2.672 244 S HA 0.592 5.062 4.470 0.000 0.000 0.276 244 S C -0.183 174.541 174.600 0.207 0.000 1.207 244 S CA -0.560 57.729 58.200 0.148 0.000 1.002 244 S CB 1.448 64.715 63.200 0.111 0.000 0.998 244 S HN 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.321 121.072 118.600 0.252 0.000 2.505 245 c HA 0.650 5.220 4.570 0.000 0.000 0.342 245 c C -1.464 172.821 174.090 0.325 0.000 1.121 245 c CA -0.579 55.923 56.329 0.289 0.000 1.306 245 c CB -0.096 42.641 42.510 0.378 0.000 1.897 245 c HN 0.907 nan 8.230 nan 0.000 0.446 246 Y N 3.725 124.104 120.300 0.132 0.000 2.429 246 Y HA 0.771 5.321 4.550 0.000 0.000 0.342 246 Y C -0.159 175.801 175.900 0.100 0.000 1.004 246 Y CA -0.069 58.106 58.100 0.125 0.000 1.075 246 Y CB 1.743 40.276 38.460 0.121 0.000 1.214 246 Y HN 0.623 nan 8.280 nan 0.000 0.455 247 S N 3.631 119.157 115.700 -0.289 0.000 2.543 247 S HA 0.902 5.372 4.470 0.000 0.000 0.273 247 S C -1.837 172.472 174.600 -0.486 0.000 1.152 247 S CA 0.021 58.114 58.200 -0.178 0.000 0.910 247 S CB 0.767 63.925 63.200 -0.069 0.000 1.105 247 S HN 1.281 nan 8.310 nan 0.000 0.465 248 A N 2.231 124.800 122.820 -0.419 0.000 2.604 248 A HA 0.987 5.307 4.320 0.000 0.000 0.295 248 A C -0.122 176.959 177.584 -0.839 0.000 1.067 248 A CA -0.135 51.494 52.037 -0.681 0.000 0.683 248 A CB 1.196 19.939 19.000 -0.429 0.000 1.281 248 A HN 1.602 nan 8.150 nan 0.000 0.407 249 G N -0.409 107.635 108.800 -1.260 0.000 2.606 249 G HA2 0.583 4.543 3.960 0.000 0.000 0.300 249 G HA3 0.583 4.543 3.960 0.000 0.000 0.300 249 G C -1.525 173.328 174.900 -0.078 0.000 1.360 249 G CA -0.597 44.096 45.100 -0.679 0.000 0.783 249 G HN 0.772 nan 8.290 nan 0.000 0.484 250 I N 0.672 121.447 120.570 0.341 0.000 2.437 250 I HA 0.666 4.836 4.170 0.000 0.000 0.298 250 I C 0.373 176.768 176.117 0.462 0.000 0.984 250 I CA -0.666 60.882 61.300 0.414 0.000 1.214 250 I CB 1.841 40.046 38.000 0.341 0.000 1.365 250 I HN 0.728 nan 8.210 nan 0.000 0.469 251 A N 4.852 127.930 122.820 0.430 0.000 2.572 251 A HA 0.677 4.998 4.320 0.000 0.000 0.295 251 A C -1.141 176.652 177.584 0.348 0.000 1.072 251 A CA -0.767 51.468 52.037 0.330 0.000 0.691 251 A CB 1.826 20.956 19.000 0.216 0.000 1.291 251 A HN 0.605 nan 8.150 nan 0.000 0.404 252 K N 1.469 122.010 120.400 0.234 0.000 2.227 252 K HA 0.679 4.999 4.320 0.000 0.000 0.280 252 K C -1.389 175.231 176.600 0.034 0.000 1.041 252 K CA 0.083 56.394 56.287 0.040 0.000 0.905 252 K CB 0.215 32.655 32.500 -0.101 0.000 1.068 252 K HN 0.559 nan 8.250 nan 0.000 0.470 253 L N 2.878 124.145 121.223 0.072 0.000 2.346 253 L HA 0.505 4.846 4.340 0.000 0.000 0.274 253 L C -0.334 176.530 176.870 -0.010 0.000 1.007 253 L CA -1.189 53.639 54.840 -0.019 0.000 0.818 253 L CB 2.026 43.958 42.059 -0.213 0.000 1.284 253 L HN 0.664 nan 8.230 nan 0.000 0.424 254 E N 1.209 121.367 120.200 -0.070 0.000 2.214 254 E HA 0.131 4.481 4.350 0.000 0.000 0.274 254 E C -0.633 175.898 176.600 -0.115 0.000 0.977 254 E CA -0.565 55.785 56.400 -0.083 0.000 0.827 254 E CB 1.409 31.032 29.700 -0.128 0.000 1.130 254 E HN 0.446 nan 8.360 nan 0.000 0.394 255 E N 2.283 122.432 120.200 -0.085 0.000 2.491 255 E HA 0.083 4.433 4.350 0.000 0.000 0.250 255 E C 0.222 176.739 176.600 -0.139 0.000 1.061 255 E CA 1.108 57.460 56.400 -0.080 0.000 0.942 255 E CB -0.360 29.318 29.700 -0.038 0.000 0.957 255 E HN 0.784 nan 8.360 nan 0.000 0.480 256 G N 4.290 113.012 108.800 -0.130 0.000 2.336 256 G HA2 -0.178 3.782 3.960 0.000 0.000 0.194 256 G HA3 -0.178 3.782 3.960 0.000 0.000 0.194 256 G C -0.132 174.684 174.900 -0.139 0.000 0.999 256 G CA -0.109 44.910 45.100 -0.135 0.000 0.669 256 G HN 0.602 nan 8.290 nan 0.000 0.482 257 D N 1.360 121.666 120.400 -0.156 0.000 2.357 257 D HA 0.521 5.161 4.640 0.000 0.000 0.242 257 D C 0.475 176.695 176.300 -0.132 0.000 1.153 257 D CA 0.462 54.378 54.000 -0.140 0.000 0.918 257 D CB 0.810 41.522 40.800 -0.148 0.000 1.181 257 D HN 0.536 nan 8.370 nan 0.000 0.435 258 E N 0.166 120.304 120.200 -0.103 0.000 2.266 258 E HA 0.474 4.824 4.350 0.000 0.000 0.268 258 E C -0.661 175.906 176.600 -0.056 0.000 0.879 258 E CA -0.682 55.667 56.400 -0.084 0.000 0.762 258 E CB 2.091 31.759 29.700 -0.053 0.000 1.199 258 E HN 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.697 123.897 121.223 -0.039 0.000 2.325 259 L HA 0.448 4.788 4.340 0.000 0.000 0.278 259 L C -0.315 176.678 176.870 0.205 0.000 1.023 259 L CA -0.643 54.233 54.840 0.059 0.000 0.811 259 L CB 1.413 43.482 42.059 0.017 0.000 1.249 259 L HN 0.562 nan 8.230 nan 0.000 0.431 260 Q N 3.049 122.972 119.800 0.205 0.000 2.379 260 Q HA 0.626 4.966 4.340 0.000 0.000 0.278 260 Q C -1.584 174.365 176.000 -0.085 0.000 1.068 260 Q CA -0.873 55.038 55.803 0.180 0.000 0.816 260 Q CB 2.982 31.837 28.738 0.195 0.000 1.387 260 Q HN 0.597 nan 8.270 nan 0.000 0.413 261 L N 1.882 122.932 121.223 -0.289 0.000 2.280 261 L HA 0.878 5.218 4.340 0.000 0.000 0.287 261 L C -1.359 175.356 176.870 -0.259 0.000 1.023 261 L CA -0.525 54.045 54.840 -0.449 0.000 0.819 261 L CB 1.250 42.794 42.059 -0.858 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.389 129.017 122.820 -0.321 0.000 2.355 262 A HA 0.693 5.013 4.320 0.000 0.000 0.317 262 A C -0.769 176.659 177.584 -0.260 0.000 1.094 262 A CA -0.571 51.102 52.037 -0.607 0.000 0.764 262 A CB 1.030 19.554 19.000 -0.793 0.000 1.230 262 A HN 0.715 nan 8.150 nan 0.000 0.448 263 I N 4.183 124.611 120.570 -0.237 0.000 2.306 263 I HA 0.272 4.442 4.170 0.000 0.000 0.288 263 I C -1.901 174.251 176.117 0.058 0.000 1.036 263 I CA -1.942 59.359 61.300 0.002 0.000 1.221 263 I CB 1.848 39.878 38.000 0.051 0.000 1.385 263 I HN 0.440 nan 8.210 nan 0.000 0.472 264 P HA 0.127 nan 4.420 nan 0.000 0.235 264 P C -0.611 176.608 177.300 -0.135 0.000 1.765 264 P CA 0.107 63.186 63.100 -0.034 0.000 1.034 264 P CB -0.082 31.623 31.700 0.009 0.000 1.984 265 R N 0.817 121.260 120.500 -0.096 0.000 2.561 265 R HA 0.279 4.619 4.340 0.000 0.000 0.266 265 R C -0.440 175.833 176.300 -0.044 0.000 1.091 265 R CA -0.746 55.311 56.100 -0.072 0.000 0.927 265 R CB 1.769 32.047 30.300 -0.037 0.000 1.240 265 R HN 0.246 nan 8.270 nan 0.000 0.449 266 E N 2.147 122.322 120.200 -0.042 0.000 2.344 266 E HA 0.004 4.354 4.350 0.000 0.000 0.270 266 E C -0.035 176.568 176.600 0.004 0.000 1.021 266 E CA -0.072 56.320 56.400 -0.014 0.000 0.887 266 E CB 0.441 30.130 29.700 -0.018 0.000 0.997 266 E HN 0.392 nan 8.360 nan 0.000 0.429 267 N N 1.562 120.272 118.700 0.017 0.000 2.688 267 N HA -0.218 4.522 4.740 0.000 0.000 0.258 267 N C -1.144 174.376 175.510 0.016 0.000 1.016 267 N CA 0.540 53.599 53.050 0.016 0.000 0.747 267 N CB -0.576 37.918 38.487 0.011 0.000 0.895 267 N HN 0.560 nan 8.380 nan 0.000 0.543 268 A N 1.328 124.161 122.820 0.022 0.000 2.498 268 A HA 0.127 4.447 4.320 0.000 0.000 0.239 268 A C 0.679 178.283 177.584 0.033 0.000 1.068 268 A CA 0.246 52.309 52.037 0.042 0.000 0.766 268 A CB 0.387 19.429 19.000 0.071 0.000 1.003 268 A HN 0.339 nan 8.150 nan 0.000 0.497 269 Q N 1.661 121.494 119.800 0.055 0.000 2.456 269 Q HA 0.415 4.755 4.340 0.000 0.000 0.234 269 Q C -0.160 175.857 176.000 0.027 0.000 1.061 269 Q CA 0.180 56.003 55.803 0.033 0.000 0.896 269 Q CB 0.388 29.149 28.738 0.039 0.000 1.233 269 Q HN 0.723 nan 8.270 nan 0.000 0.506 270 I N -2.371 118.174 120.570 -0.042 0.000 3.170 270 I HA 0.692 4.862 4.170 0.000 0.000 0.312 270 I C -0.111 175.942 176.117 -0.108 0.000 1.085 270 I CA -1.144 60.079 61.300 -0.130 0.000 0.999 270 I CB 2.131 39.978 38.000 -0.255 0.000 1.233 270 I HN 0.123 nan 8.210 nan 0.000 0.467 271 S N 1.332 116.954 115.700 -0.130 0.000 2.525 271 S HA 0.577 5.047 4.470 0.000 0.000 0.290 271 S C -0.006 174.542 174.600 -0.087 0.000 1.152 271 S CA -0.789 57.364 58.200 -0.077 0.000 1.072 271 S CB 0.925 64.096 63.200 -0.049 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.223 124.412 121.223 -0.056 0.000 2.928 272 L HA 0.362 4.702 4.340 0.000 0.000 0.246 272 L C -0.361 176.513 176.870 0.006 0.000 1.239 272 L CA -0.267 54.542 54.840 -0.052 0.000 1.035 272 L CB 0.026 42.044 42.059 -0.068 0.000 1.360 272 L HN 0.524 nan 8.230 nan 0.000 0.529 273 D N 0.688 121.105 120.400 0.029 0.000 2.308 273 D HA 0.113 4.753 4.640 0.000 0.000 0.251 273 D C 1.234 177.608 176.300 0.123 0.000 1.127 273 D CA 0.108 54.147 54.000 0.065 0.000 0.876 273 D CB 2.286 43.121 40.800 0.060 0.000 1.176 273 D HN 0.172 nan 8.370 nan 0.000 0.446 274 G N 1.682 110.567 108.800 0.142 0.000 2.625 274 G HA2 -0.206 3.754 3.960 0.000 0.000 0.214 274 G HA3 -0.206 3.754 3.960 0.000 0.000 0.214 274 G C 0.826 175.880 174.900 0.257 0.000 1.132 274 G CA 0.270 45.497 45.100 0.212 0.000 0.782 274 G HN 0.500 nan 8.290 nan 0.000 0.538 275 D N -0.744 119.782 120.400 0.211 0.000 2.349 275 D HA 0.090 4.730 4.640 0.000 0.000 0.214 275 D C 1.438 177.939 176.300 0.336 0.000 1.063 275 D CA -0.078 54.049 54.000 0.212 0.000 0.847 275 D CB 0.418 41.290 40.800 0.120 0.000 0.933 275 D HN 0.168 nan 8.370 nan 0.000 0.513 276 V N -0.606 119.508 119.914 0.333 0.000 3.408 276 V HA 0.183 4.303 4.120 0.000 0.000 0.263 276 V C -0.248 175.916 176.094 0.116 0.000 1.503 276 V CA 0.748 63.197 62.300 0.249 0.000 1.046 276 V CB 0.985 32.881 31.823 0.121 0.000 0.851 276 V HN 0.125 nan 8.190 nan 0.000 0.435 277 T N 3.003 117.656 114.554 0.166 0.000 2.963 277 T HA 0.609 4.959 4.350 0.000 0.000 0.328 277 T C -0.972 173.915 174.700 0.311 0.000 1.048 277 T CA -0.182 61.936 62.100 0.030 0.000 1.033 277 T CB 0.477 69.332 68.868 -0.021 0.000 1.010 277 T HN 0.325 nan 8.240 nan 0.000 0.469 278 F N 1.121 121.231 119.950 0.266 0.000 2.664 278 F HA 0.935 5.462 4.527 0.000 0.000 0.317 278 F C -1.736 174.052 175.800 -0.021 0.000 1.108 278 F CA -2.030 56.088 58.000 0.196 0.000 0.957 278 F CB 1.399 40.508 39.000 0.182 0.000 1.365 278 F HN 0.328 nan 8.300 nan 0.000 0.475 279 F N 0.620 120.346 119.950 -0.373 0.000 2.604 279 F HA 0.818 5.345 4.527 0.000 0.000 0.316 279 F C -0.780 174.596 175.800 -0.708 0.000 1.136 279 F CA -1.075 56.505 58.000 -0.699 0.000 0.989 279 F CB 1.803 40.061 39.000 -1.237 0.000 1.258 279 F HN 1.009 nan 8.300 nan 0.000 0.451 280 G N 2.398 110.452 108.800 -1.243 0.000 2.623 280 G HA2 0.834 4.794 3.960 0.000 0.000 0.290 280 G HA3 0.834 4.794 3.960 0.000 0.000 0.290 280 G C -2.409 171.797 174.900 -1.156 0.000 1.437 280 G CA -0.347 44.010 45.100 -1.239 0.000 0.798 280 G HN 1.179 nan 8.290 nan 0.000 0.488 281 A N -0.525 121.980 122.820 -0.526 0.000 2.475 281 A HA 0.844 5.164 4.320 0.000 0.000 0.301 281 A C -1.672 176.020 177.584 0.179 0.000 1.059 281 A CA -0.622 51.330 52.037 -0.142 0.000 0.710 281 A CB 2.084 20.945 19.000 -0.231 0.000 1.288 281 A HN 1.797 nan 8.150 nan 0.000 0.408 282 L N 0.904 122.357 121.223 0.385 0.000 2.385 282 L HA 0.654 4.994 4.340 0.000 0.000 0.273 282 L C -0.323 176.732 176.870 0.307 0.000 0.990 282 L CA -0.372 54.683 54.840 0.359 0.000 0.821 282 L CB 1.799 44.100 42.059 0.403 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.138 125.600 120.400 0.104 0.000 2.276 283 K HA 0.502 4.822 4.320 0.000 0.000 0.285 283 K C -1.007 175.491 176.600 -0.171 0.000 1.062 283 K CA -0.477 55.615 56.287 -0.325 0.000 0.918 283 K CB 0.565 32.785 32.500 -0.467 0.000 1.055 283 K HN 0.749 nan 8.250 nan 0.000 0.477 284 L N 5.223 126.350 121.223 -0.161 0.000 2.417 284 L HA 0.218 4.558 4.340 0.000 0.000 0.268 284 L C 0.621 177.450 176.870 -0.068 0.000 1.158 284 L CA -0.641 54.168 54.840 -0.052 0.000 0.819 284 L CB 0.454 42.524 42.059 0.018 0.000 1.112 284 L HN 0.595 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.200 121.223 -0.038 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502