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 1kxg_1_B 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 -0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 143 T N 3.484 118.040 114.554 0.003 0.000 2.864 143 T HA 0.575 4.925 4.350 0.000 0.000 0.299 143 T C -1.582 173.125 174.700 0.012 0.000 1.166 143 T CA -0.433 61.672 62.100 0.008 0.000 1.007 143 T CB 2.464 71.341 68.868 0.015 0.000 1.219 143 T HN 0.644 nan 8.240 nan 0.000 0.506 144 Q N 2.678 122.491 119.800 0.021 0.000 2.398 144 Q HA 0.333 4.673 4.340 0.000 0.000 0.251 144 Q C -1.021 175.021 176.000 0.069 0.000 0.999 144 Q CA -0.915 54.907 55.803 0.031 0.000 0.874 144 Q CB 0.907 29.664 28.738 0.031 0.000 1.215 144 Q HN 0.530 nan 8.270 nan 0.000 0.470 145 D N 2.141 122.584 120.400 0.071 0.000 2.414 145 D HA 0.187 4.827 4.640 0.000 0.000 0.242 145 D C -0.125 176.267 176.300 0.152 0.000 1.129 145 D CA 0.102 54.167 54.000 0.109 0.000 0.885 145 D CB 0.684 41.544 40.800 0.100 0.000 1.198 145 D HN 0.599 nan 8.370 nan 0.000 0.437 146 C N 0.713 120.122 119.300 0.181 0.000 3.311 146 C HA 0.840 5.300 4.460 0.000 0.000 0.325 146 C C -1.047 173.949 174.990 0.010 0.000 1.352 146 C CA -1.111 58.012 59.018 0.174 0.000 1.308 146 C CB 0.372 28.290 27.740 0.297 0.000 1.619 146 C HN 0.662 nan 8.230 nan 0.000 0.469 147 L N 1.067 122.155 121.223 -0.226 0.000 2.472 147 L HA 0.743 5.083 4.340 0.000 0.000 0.260 147 L C -1.172 175.287 176.870 -0.684 0.000 0.963 147 L CA -0.038 54.464 54.840 -0.562 0.000 0.829 147 L CB 2.029 43.874 42.059 -0.357 0.000 1.348 147 L HN 1.036 nan 8.230 nan 0.000 0.408 148 Q N 3.955 123.208 119.800 -0.912 0.000 2.331 148 Q HA 0.665 5.005 4.340 0.000 0.000 0.272 148 Q C -2.170 173.585 176.000 -0.407 0.000 1.062 148 Q CA -0.709 54.754 55.803 -0.567 0.000 0.806 148 Q CB 2.354 30.896 28.738 -0.326 0.000 1.312 148 Q HN 0.709 nan 8.270 nan 0.000 0.431 149 L N 4.928 125.927 121.223 -0.374 0.000 2.362 149 L HA 0.681 5.021 4.340 0.000 0.000 0.271 149 L C -0.340 176.502 176.870 -0.047 0.000 1.002 149 L CA -0.992 53.689 54.840 -0.265 0.000 0.818 149 L CB 1.833 43.544 42.059 -0.579 0.000 1.298 149 L HN 0.657 nan 8.230 nan 0.000 0.420 150 I N -0.509 120.208 120.570 0.246 0.000 2.785 150 I HA 0.830 5.000 4.170 0.000 0.000 0.302 150 I C 0.102 176.588 176.117 0.615 0.000 1.069 150 I CA -0.992 60.572 61.300 0.440 0.000 1.045 150 I CB 2.026 40.197 38.000 0.286 0.000 1.236 150 I HN 0.614 nan 8.210 nan 0.000 0.429 151 A N 2.544 125.691 122.820 0.544 0.000 2.498 151 A HA 0.112 4.432 4.320 0.000 0.000 0.239 151 A C -0.279 177.385 177.584 0.133 0.000 1.068 151 A CA 0.193 52.356 52.037 0.210 0.000 0.766 151 A CB -0.039 18.985 19.000 0.039 0.000 1.003 151 A HN 0.799 nan 8.150 nan 0.000 0.497 152 D N 1.655 122.082 120.400 0.045 0.000 2.428 152 D HA 0.275 4.915 4.640 0.000 0.000 0.221 152 D C 1.334 177.634 176.300 0.001 0.000 1.123 152 D CA 0.390 54.414 54.000 0.041 0.000 0.869 152 D CB 0.673 41.495 40.800 0.037 0.000 1.032 152 D HN 0.413 nan 8.370 nan 0.000 0.506 153 S N 2.746 118.456 115.700 0.016 0.000 2.447 153 S HA -0.138 4.332 4.470 0.000 0.000 0.233 153 S C 1.015 175.614 174.600 -0.002 0.000 1.006 153 S CA 0.565 58.767 58.200 0.002 0.000 0.957 153 S CB -0.240 62.968 63.200 0.014 0.000 0.773 153 S HN 0.601 nan 8.310 nan 0.000 0.507 154 E N 1.119 121.322 120.200 0.006 0.000 2.445 154 E HA 0.147 4.497 4.350 0.000 0.000 0.189 154 E C -0.425 176.173 176.600 -0.003 0.000 1.069 154 E CA 0.096 56.498 56.400 0.004 0.000 0.871 154 E CB 0.164 29.872 29.700 0.012 0.000 0.991 154 E HN 0.379 nan 8.360 nan 0.000 0.481 155 T N 1.581 116.126 114.554 -0.014 0.000 2.912 155 T HA 0.344 4.694 4.350 0.000 0.000 0.299 155 T C -2.615 172.064 174.700 -0.036 0.000 1.052 155 T CA -1.624 60.463 62.100 -0.021 0.000 0.996 155 T CB 2.106 70.961 68.868 -0.022 0.000 1.070 155 T HN -0.164 nan 8.240 nan 0.000 0.465 156 P HA 0.275 nan 4.420 nan 0.000 0.274 156 P C 0.041 177.313 177.300 -0.047 0.000 1.237 156 P CA -0.511 62.568 63.100 -0.034 0.000 0.793 156 P CB 0.208 31.896 31.700 -0.020 0.000 0.977 157 T N -0.879 113.644 114.554 -0.052 0.000 2.900 157 T HA 0.329 4.679 4.350 0.000 0.000 0.307 157 T C 0.364 175.057 174.700 -0.012 0.000 1.065 157 T CA -0.452 61.613 62.100 -0.058 0.000 1.105 157 T CB -0.096 68.734 68.868 -0.064 0.000 0.979 157 T HN 0.143 nan 8.240 nan 0.000 0.544 158 I N 2.644 123.228 120.570 0.025 0.000 2.312 158 I HA 0.179 4.349 4.170 0.000 0.000 0.291 158 I C 0.384 176.597 176.117 0.160 0.000 1.031 158 I CA -0.721 60.624 61.300 0.075 0.000 1.293 158 I CB 1.010 39.051 38.000 0.068 0.000 1.403 158 I HN 0.481 nan 8.210 nan 0.000 0.484 159 Q N 7.320 127.186 119.800 0.110 0.000 2.331 159 Q HA 0.434 4.774 4.340 0.000 0.000 0.257 159 Q C -0.672 175.416 176.000 0.148 0.000 0.957 159 Q CA -0.235 55.645 55.803 0.128 0.000 0.923 159 Q CB 1.988 30.767 28.738 0.068 0.000 1.212 159 Q HN 0.522 nan 8.270 nan 0.000 0.443 160 K N -0.218 120.327 120.400 0.242 0.000 2.550 160 K HA 0.421 4.741 4.320 0.000 0.000 0.252 160 K C 0.090 176.824 176.600 0.225 0.000 0.943 160 K CA -0.047 56.354 56.287 0.189 0.000 0.806 160 K CB 1.305 33.874 32.500 0.116 0.000 1.289 160 K HN 0.623 nan 8.250 nan 0.000 0.435 161 G N 2.296 111.164 108.800 0.115 0.000 2.258 161 G HA2 -0.334 3.626 3.960 0.000 0.000 0.274 161 G HA3 -0.334 3.626 3.960 0.000 0.000 0.274 161 G C 0.305 175.313 174.900 0.180 0.000 1.021 161 G CA 1.351 46.497 45.100 0.078 0.000 0.798 161 G HN 1.368 nan 8.290 nan 0.000 0.507 162 S N -3.841 111.978 115.700 0.198 0.000 3.018 162 S HA -0.235 4.235 4.470 0.000 0.000 0.274 162 S C 0.451 175.222 174.600 0.285 0.000 1.300 162 S CA 1.727 60.050 58.200 0.206 0.000 1.179 162 S CB -1.423 61.887 63.200 0.183 0.000 1.427 162 S HN 1.444 nan 8.310 nan 0.000 0.668 163 Y N 1.058 121.355 120.300 -0.006 0.000 2.528 163 Y HA 0.650 5.200 4.550 0.000 0.000 0.335 163 Y C 0.858 176.657 175.900 -0.167 0.000 1.093 163 Y CA -0.822 57.193 58.100 -0.142 0.000 1.134 163 Y CB 1.556 39.856 38.460 -0.266 0.000 1.253 163 Y HN 0.099 nan 8.280 nan 0.000 0.478 164 T N 3.276 117.716 114.554 -0.190 0.000 2.779 164 T HA 0.530 4.881 4.350 0.000 0.000 0.280 164 T C -1.228 173.257 174.700 -0.357 0.000 0.987 164 T CA -0.432 61.578 62.100 -0.151 0.000 0.966 164 T CB -0.074 68.725 68.868 -0.114 0.000 0.933 164 T HN 0.206 nan 8.240 nan 0.000 0.442 165 F N 1.922 121.848 119.950 -0.041 0.000 2.467 165 F HA 0.451 4.978 4.527 0.000 0.000 0.336 165 F C 0.296 175.944 175.800 -0.253 0.000 1.123 165 F CA -1.098 56.840 58.000 -0.104 0.000 0.964 165 F CB 1.267 40.233 39.000 -0.056 0.000 1.136 165 F HN 0.196 nan 8.300 nan 0.000 0.447 166 V N 5.797 125.530 119.914 -0.301 0.000 2.585 166 V HA 0.111 4.231 4.120 0.000 0.000 0.296 166 V C -1.853 173.749 176.094 -0.820 0.000 1.035 166 V CA -1.266 60.637 62.300 -0.662 0.000 1.084 166 V CB 0.381 31.501 31.823 -1.171 0.000 0.953 166 V HN 0.464 nan 8.190 nan 0.000 0.483 167 P HA 0.149 nan 4.420 nan 0.000 0.282 167 P C -0.886 176.212 177.300 -0.337 0.000 1.274 167 P CA -0.340 62.565 63.100 -0.325 0.000 0.770 167 P CB 0.486 32.092 31.700 -0.156 0.000 0.867 168 W N 3.522 124.854 121.300 0.054 0.000 2.415 168 W HA 0.612 5.273 4.660 0.000 0.000 0.355 168 W C 0.011 176.554 176.519 0.041 0.000 1.161 168 W CA -0.883 56.498 57.345 0.060 0.000 1.315 168 W CB 1.145 30.654 29.460 0.082 0.000 1.261 168 W HN 0.177 nan 8.180 nan 0.000 0.636 169 L N 2.183 123.634 121.223 0.380 0.000 2.436 169 L HA 0.410 4.750 4.340 0.000 0.000 0.268 169 L C -0.995 175.964 176.870 0.150 0.000 0.974 169 L CA -1.170 53.792 54.840 0.204 0.000 0.826 169 L CB 1.477 43.639 42.059 0.173 0.000 1.291 169 L HN 0.273 nan 8.230 nan 0.000 0.406 170 L N 2.885 124.157 121.223 0.081 0.000 2.418 170 L HA 0.188 4.528 4.340 0.000 0.000 0.274 170 L C 1.095 177.985 176.870 0.034 0.000 1.135 170 L CA 0.938 55.786 54.840 0.014 0.000 0.870 170 L CB 1.311 43.369 42.059 -0.002 0.000 1.154 170 L HN 0.798 nan 8.230 nan 0.000 0.462 171 S N 5.226 120.926 115.700 -0.000 0.000 2.371 171 S HA 0.187 4.657 4.470 0.000 0.000 0.221 171 S C 0.138 174.858 174.600 0.200 0.000 1.036 171 S CA 0.800 59.059 58.200 0.098 0.000 0.965 171 S CB -0.062 63.207 63.200 0.114 0.000 0.845 171 S HN 0.677 nan 8.310 nan 0.000 0.475 172 F N -0.518 119.434 119.950 0.004 0.000 2.799 172 F HA 0.674 5.201 4.527 0.000 0.000 0.316 172 F C -1.348 174.448 175.800 -0.006 0.000 1.155 172 F CA -1.291 56.711 58.000 0.003 0.000 0.916 172 F CB 1.066 40.070 39.000 0.007 0.000 1.294 172 F HN -0.027 nan 8.300 nan 0.000 0.447 173 K N 2.564 123.060 120.400 0.159 0.000 2.507 173 K HA 0.614 4.934 4.320 0.000 0.000 0.251 173 K C -1.833 174.912 176.600 0.241 0.000 0.943 173 K CA -0.774 55.541 56.287 0.047 0.000 0.794 173 K CB 2.091 34.587 32.500 -0.006 0.000 1.188 173 K HN 0.991 nan 8.250 nan 0.000 0.428 174 R N 3.090 123.746 120.500 0.259 0.000 2.513 174 R HA 0.531 4.871 4.340 0.000 0.000 0.301 174 R C -0.439 175.941 176.300 0.132 0.000 0.968 174 R CA 0.410 56.641 56.100 0.218 0.000 0.872 174 R CB 1.529 31.990 30.300 0.269 0.000 1.177 174 R HN 0.946 nan 8.270 nan 0.000 0.444 175 G N 1.440 110.294 108.800 0.090 0.000 2.660 175 G HA2 -0.288 3.672 3.960 0.000 0.000 0.215 175 G HA3 -0.288 3.672 3.960 0.000 0.000 0.215 175 G C 0.118 175.052 174.900 0.057 0.000 1.345 175 G CA -0.034 45.107 45.100 0.068 0.000 0.877 175 G HN 0.769 nan 8.290 nan 0.000 0.549 176 S N -1.565 114.167 115.700 0.052 0.000 2.632 176 S HA 0.564 5.034 4.470 0.000 0.000 0.237 176 S C 2.233 176.864 174.600 0.051 0.000 1.037 176 S CA 1.185 59.411 58.200 0.043 0.000 1.009 176 S CB 0.713 63.934 63.200 0.035 0.000 0.974 176 S HN 2.179 nan 8.310 nan 0.000 0.544 177 A N 1.488 124.355 122.820 0.080 0.000 2.019 177 A HA 0.355 4.675 4.320 0.000 0.000 0.219 177 A C 0.739 178.389 177.584 0.111 0.000 1.164 177 A CA 0.785 52.898 52.037 0.126 0.000 0.644 177 A CB -0.400 18.716 19.000 0.192 0.000 0.805 177 A HN 0.579 nan 8.150 nan 0.000 0.449 178 L N -0.691 120.568 121.223 0.060 0.000 2.401 178 L HA 0.538 4.878 4.340 0.000 0.000 0.266 178 L C -0.713 176.125 176.870 -0.054 0.000 0.991 178 L CA -0.586 54.242 54.840 -0.020 0.000 0.818 178 L CB 2.245 44.283 42.059 -0.035 0.000 1.321 178 L HN 0.242 nan 8.230 nan 0.000 0.413 179 E N 0.936 121.085 120.200 -0.086 0.000 2.416 179 E HA 0.368 4.718 4.350 0.000 0.000 0.273 179 E C -1.534 175.003 176.600 -0.105 0.000 0.935 179 E CA -0.925 55.427 56.400 -0.079 0.000 0.784 179 E CB 3.051 32.721 29.700 -0.050 0.000 1.301 179 E HN 0.499 nan 8.360 nan 0.000 0.454 180 E N 1.813 121.961 120.200 -0.087 0.000 2.191 180 E HA 0.303 4.653 4.350 0.000 0.000 0.278 180 E C -1.215 175.360 176.600 -0.042 0.000 0.972 180 E CA -0.536 55.817 56.400 -0.078 0.000 0.804 180 E CB 1.166 30.827 29.700 -0.064 0.000 1.110 180 E HN 0.347 nan 8.360 nan 0.000 0.394 181 K N 4.104 124.485 120.400 -0.031 0.000 2.615 181 K HA 0.113 4.433 4.320 0.000 0.000 0.249 181 K C -1.154 175.441 176.600 -0.009 0.000 0.977 181 K CA -0.354 55.920 56.287 -0.021 0.000 0.833 181 K CB 0.932 33.411 32.500 -0.034 0.000 1.208 181 K HN 0.689 nan 8.250 nan 0.000 0.443 182 E N 3.322 123.520 120.200 -0.003 0.000 2.228 182 E HA -0.369 3.981 4.350 0.000 0.000 0.213 182 E C -0.442 176.166 176.600 0.013 0.000 1.282 182 E CA 0.915 57.310 56.400 -0.008 0.000 0.707 182 E CB -1.351 28.328 29.700 -0.034 0.000 1.150 182 E HN 0.957 nan 8.360 nan 0.000 0.362 183 N N -0.635 118.109 118.700 0.073 0.000 2.741 183 N HA -0.233 4.507 4.740 0.000 0.000 0.251 183 N C -0.700 174.964 175.510 0.256 0.000 1.112 183 N CA 1.667 54.831 53.050 0.190 0.000 0.750 183 N CB -0.133 38.429 38.487 0.125 0.000 1.119 183 N HN 0.356 nan 8.380 nan 0.000 0.561 184 K N 0.071 120.548 120.400 0.129 0.000 2.466 184 K HA 0.575 4.895 4.320 0.000 0.000 0.260 184 K C -0.431 176.165 176.600 -0.006 0.000 1.011 184 K CA -0.729 55.627 56.287 0.114 0.000 0.871 184 K CB 1.537 34.071 32.500 0.057 0.000 1.404 184 K HN 0.010 nan 8.250 nan 0.000 0.450 185 I N 2.426 122.956 120.570 -0.066 0.000 2.321 185 I HA 0.195 4.365 4.170 0.000 0.000 0.291 185 I C -0.811 175.210 176.117 -0.161 0.000 0.998 185 I CA -0.893 60.288 61.300 -0.199 0.000 1.227 185 I CB 1.035 38.799 38.000 -0.393 0.000 1.368 185 I HN 0.248 nan 8.210 nan 0.000 0.466 186 L N 8.484 129.618 121.223 -0.148 0.000 2.282 186 L HA 0.453 4.793 4.340 0.000 0.000 0.288 186 L C -0.474 176.303 176.870 -0.156 0.000 1.033 186 L CA -0.276 54.485 54.840 -0.131 0.000 0.807 186 L CB 1.543 43.549 42.059 -0.089 0.000 1.209 186 L HN 0.276 nan 8.230 nan 0.000 0.423 187 V N 6.653 126.457 119.914 -0.183 0.000 2.406 187 V HA 0.329 4.449 4.120 0.000 0.000 0.272 187 V C 0.820 176.861 176.094 -0.088 0.000 1.043 187 V CA -0.489 61.691 62.300 -0.200 0.000 0.915 187 V CB 0.876 32.512 31.823 -0.311 0.000 0.988 187 V HN 0.765 nan 8.190 nan 0.000 0.466 188 K N 2.820 123.207 120.400 -0.022 0.000 2.354 188 K HA 0.302 4.622 4.320 0.000 0.000 0.194 188 K C 0.244 176.872 176.600 0.047 0.000 1.045 188 K CA 0.295 56.587 56.287 0.008 0.000 1.026 188 K CB 0.837 33.346 32.500 0.016 0.000 0.866 188 K HN 0.687 nan 8.250 nan 0.000 0.530 189 E N 0.597 120.862 120.200 0.107 0.000 2.275 189 E HA 0.222 4.572 4.350 0.000 0.000 0.270 189 E C -1.141 175.586 176.600 0.212 0.000 0.882 189 E CA -0.370 56.112 56.400 0.137 0.000 0.758 189 E CB 1.977 31.760 29.700 0.138 0.000 1.195 189 E HN -0.186 nan 8.360 nan 0.000 0.419 190 T N 1.464 116.101 114.554 0.139 0.000 2.930 190 T HA 0.530 4.880 4.350 0.000 0.000 0.306 190 T C 0.263 175.060 174.700 0.161 0.000 1.045 190 T CA 0.315 62.502 62.100 0.145 0.000 1.134 190 T CB 0.892 69.805 68.868 0.074 0.000 0.961 190 T HN 0.715 nan 8.240 nan 0.000 0.545 191 G N 1.222 110.134 108.800 0.187 0.000 2.336 191 G HA2 0.360 4.320 3.960 0.000 0.000 0.286 191 G HA3 0.360 4.320 3.960 0.000 0.000 0.286 191 G C -2.205 172.661 174.900 -0.056 0.000 1.269 191 G CA -0.949 44.163 45.100 0.020 0.000 0.873 191 G HN 0.536 nan 8.290 nan 0.000 0.494 192 Y N -0.359 119.857 120.300 -0.140 0.000 2.330 192 Y HA 0.737 5.287 4.550 0.000 0.000 0.336 192 Y C -0.353 175.421 175.900 -0.209 0.000 1.036 192 Y CA -0.230 57.866 58.100 -0.006 0.000 1.125 192 Y CB 1.727 40.189 38.460 0.004 0.000 1.194 192 Y HN 0.357 nan 8.280 nan 0.000 0.469 193 F N 2.969 123.061 119.950 0.237 0.000 2.565 193 F HA 0.354 4.881 4.527 0.000 0.000 0.313 193 F C -0.810 175.154 175.800 0.273 0.000 1.091 193 F CA -1.333 56.794 58.000 0.211 0.000 0.915 193 F CB 1.306 40.373 39.000 0.112 0.000 1.208 193 F HN 0.286 nan 8.300 nan 0.000 0.453 194 F N 4.454 124.586 119.950 0.304 0.000 2.411 194 F HA 0.728 5.255 4.527 0.000 0.000 0.355 194 F C -1.054 174.906 175.800 0.266 0.000 1.117 194 F CA -0.937 57.209 58.000 0.244 0.000 1.139 194 F CB 0.321 39.437 39.000 0.193 0.000 1.120 194 F HN 0.238 nan 8.300 nan 0.000 0.493 195 I N 7.779 128.109 120.570 -0.399 0.000 2.509 195 I HA 0.410 4.580 4.170 0.000 0.000 0.293 195 I C -1.121 174.671 176.117 -0.543 0.000 1.020 195 I CA -0.787 60.311 61.300 -0.336 0.000 1.088 195 I CB 1.710 39.706 38.000 -0.008 0.000 1.267 195 I HN 0.549 nan 8.210 nan 0.000 0.430 196 Y N 2.510 122.576 120.300 -0.389 0.000 2.562 196 Y HA 0.980 5.530 4.550 0.000 0.000 0.345 196 Y C -0.381 175.479 175.900 -0.067 0.000 1.045 196 Y CA -1.451 56.434 58.100 -0.358 0.000 1.028 196 Y CB 1.878 40.184 38.460 -0.256 0.000 1.297 196 Y HN 0.693 nan 8.280 nan 0.000 0.463 197 G N 1.546 110.266 108.800 -0.134 0.000 2.759 197 G HA2 0.504 4.464 3.960 0.000 0.000 0.297 197 G HA3 0.504 4.464 3.960 0.000 0.000 0.297 197 G C -2.551 172.193 174.900 -0.259 0.000 1.434 197 G CA -0.938 44.098 45.100 -0.107 0.000 0.980 197 G HN 0.869 nan 8.290 nan 0.000 0.531 198 Q N 0.443 119.961 119.800 -0.471 0.000 2.345 198 Q HA 0.720 5.060 4.340 0.000 0.000 0.275 198 Q C -1.826 173.874 176.000 -0.500 0.000 1.063 198 Q CA -0.718 54.818 55.803 -0.445 0.000 0.819 198 Q CB 3.041 31.421 28.738 -0.597 0.000 1.356 198 Q HN 0.514 nan 8.270 nan 0.000 0.418 199 V N 3.078 122.778 119.914 -0.356 0.000 2.888 199 V HA 0.445 4.565 4.120 0.000 0.000 0.309 199 V C -1.299 174.552 176.094 -0.406 0.000 1.114 199 V CA -0.882 61.142 62.300 -0.461 0.000 0.940 199 V CB 1.901 33.295 31.823 -0.714 0.000 1.021 199 V HN 0.758 nan 8.190 nan 0.000 0.426 200 L N 4.818 125.804 121.223 -0.393 0.000 2.265 200 L HA 0.602 4.942 4.340 0.000 0.000 0.289 200 L C -1.086 175.566 176.870 -0.363 0.000 1.033 200 L CA 0.006 54.704 54.840 -0.236 0.000 0.814 200 L CB 0.451 42.453 42.059 -0.095 0.000 1.203 200 L HN 0.549 nan 8.230 nan 0.000 0.423 201 Y N 2.521 122.824 120.300 0.004 0.000 2.310 201 Y HA 0.447 4.997 4.550 0.000 0.000 0.326 201 Y C 1.377 177.277 175.900 -0.001 0.000 1.151 201 Y CA 0.113 58.211 58.100 -0.002 0.000 1.195 201 Y CB 1.652 40.117 38.460 0.007 0.000 1.210 201 Y HN 0.687 nan 8.280 nan 0.000 0.483 202 T N -3.055 111.575 114.554 0.126 0.000 3.170 202 T HA 0.187 4.537 4.350 0.000 0.000 0.288 202 T C -0.461 174.273 174.700 0.057 0.000 0.992 202 T CA -0.372 61.769 62.100 0.069 0.000 0.909 202 T CB -0.042 68.842 68.868 0.027 0.000 1.133 202 T HN 0.400 nan 8.240 nan 0.000 0.530 203 D N 2.298 122.745 120.400 0.077 0.000 2.181 203 D HA 0.439 5.079 4.640 0.000 0.000 0.248 203 D C 0.078 176.390 176.300 0.020 0.000 1.020 203 D CA -0.598 53.429 54.000 0.046 0.000 0.891 203 D CB 1.600 42.438 40.800 0.062 0.000 1.187 203 D HN 0.223 nan 8.370 nan 0.000 0.443 204 K N 0.092 120.473 120.400 -0.031 0.000 2.502 204 K HA 0.416 4.736 4.320 0.000 0.000 0.252 204 K C 0.664 177.085 176.600 -0.298 0.000 1.043 204 K CA 0.237 56.459 56.287 -0.108 0.000 0.999 204 K CB -0.421 32.013 32.500 -0.109 0.000 1.343 204 K HN 0.672 nan 8.250 nan 0.000 0.513 205 T N -4.156 110.160 114.554 -0.396 0.000 9.639 205 T HA -0.273 4.077 4.350 0.000 0.000 0.362 205 T C -0.109 174.161 174.700 -0.717 0.000 1.812 205 T CA 1.831 63.533 62.100 -0.663 0.000 2.782 205 T CB -2.393 65.913 68.868 -0.936 0.000 2.606 205 T HN 0.802 nan 8.240 nan 0.000 1.105 206 Y N -1.126 119.152 120.300 -0.037 0.000 2.592 206 Y HA 0.813 5.363 4.550 0.000 0.000 0.334 206 Y C 0.162 176.015 175.900 -0.077 0.000 1.136 206 Y CA -2.187 55.882 58.100 -0.051 0.000 1.042 206 Y CB 0.653 39.083 38.460 -0.050 0.000 1.325 206 Y HN 0.569 nan 8.280 nan 0.000 0.457 207 A N 3.502 126.382 122.820 0.099 0.000 2.616 207 A HA 0.291 4.611 4.320 0.000 0.000 0.242 207 A C -0.223 177.297 177.584 -0.107 0.000 0.987 207 A CA 0.574 52.595 52.037 -0.027 0.000 0.800 207 A CB -0.363 18.611 19.000 -0.044 0.000 0.883 207 A HN 0.577 nan 8.150 nan 0.000 0.496 208 M N 1.209 120.661 119.600 -0.247 0.000 2.619 208 M HA 0.772 5.252 4.480 0.000 0.000 0.297 208 M C 0.277 176.159 176.300 -0.697 0.000 1.229 208 M CA 0.152 55.149 55.300 -0.506 0.000 0.860 208 M CB 1.859 34.052 32.600 -0.679 0.000 1.741 208 M HN 1.370 nan 8.290 nan 0.000 0.462 209 G N 0.615 108.947 108.800 -0.780 0.000 2.356 209 G HA2 0.527 4.487 3.960 0.000 0.000 0.294 209 G HA3 0.527 4.487 3.960 0.000 0.000 0.294 209 G C -1.874 172.990 174.900 -0.060 0.000 1.423 209 G CA -0.735 44.106 45.100 -0.431 0.000 0.806 209 G HN 1.010 nan 8.290 nan 0.000 0.527 210 H N -1.468 117.606 119.070 0.006 0.000 2.907 210 H HA 0.811 5.367 4.556 0.000 0.000 0.361 210 H C -1.458 173.856 175.328 -0.023 0.000 1.194 210 H CA -1.096 54.956 56.048 0.007 0.000 1.152 210 H CB 1.795 31.591 29.762 0.056 0.000 1.867 210 H HN 0.506 nan 8.280 nan 0.000 0.561 211 L N 1.752 123.019 121.223 0.073 0.000 2.362 211 L HA 0.454 4.794 4.340 0.000 0.000 0.275 211 L C -0.213 176.701 176.870 0.072 0.000 0.998 211 L CA -0.804 54.057 54.840 0.034 0.000 0.820 211 L CB 2.276 44.366 42.059 0.051 0.000 1.270 211 L HN 0.449 nan 8.230 nan 0.000 0.415 212 I N 3.081 123.697 120.570 0.077 0.000 2.307 212 I HA 0.270 4.441 4.170 0.000 0.000 0.289 212 I C -0.255 175.901 176.117 0.065 0.000 1.021 212 I CA -0.218 61.130 61.300 0.079 0.000 1.224 212 I CB 1.141 39.267 38.000 0.211 0.000 1.376 212 I HN 0.631 nan 8.210 nan 0.000 0.470 213 Q N 5.965 125.805 119.800 0.066 0.000 2.257 213 Q HA 0.537 4.877 4.340 0.000 0.000 0.262 213 Q C -0.446 175.580 176.000 0.043 0.000 0.997 213 Q CA -0.929 54.902 55.803 0.046 0.000 0.873 213 Q CB 2.822 31.599 28.738 0.066 0.000 1.312 213 Q HN 0.473 nan 8.270 nan 0.000 0.450 214 R N 1.822 122.322 120.500 -0.001 0.000 2.343 214 R HA 0.279 4.619 4.340 0.000 0.000 0.320 214 R C -1.149 175.137 176.300 -0.023 0.000 0.956 214 R CA -0.731 55.357 56.100 -0.020 0.000 0.836 214 R CB 0.795 31.065 30.300 -0.049 0.000 1.151 214 R HN 0.282 nan 8.270 nan 0.000 0.450 215 K N 4.252 124.635 120.400 -0.028 0.000 2.268 215 K HA 0.187 4.507 4.320 0.000 0.000 0.276 215 K C -0.837 175.732 176.600 -0.052 0.000 1.080 215 K CA -0.287 55.980 56.287 -0.034 0.000 0.910 215 K CB 0.695 33.175 32.500 -0.034 0.000 1.163 215 K HN 0.395 nan 8.250 nan 0.000 0.465 216 K N 2.841 123.215 120.400 -0.043 0.000 2.350 216 K HA 0.033 4.353 4.320 0.000 0.000 0.279 216 K C 0.694 177.258 176.600 -0.060 0.000 1.027 216 K CA -0.256 56.001 56.287 -0.051 0.000 0.969 216 K CB 1.507 33.999 32.500 -0.013 0.000 0.954 216 K HN 0.362 nan 8.250 nan 0.000 0.474 217 V N 3.623 123.462 119.914 -0.125 0.000 2.788 217 V HA -0.088 4.032 4.120 0.000 0.000 0.251 217 V C 0.144 176.214 176.094 -0.040 0.000 1.068 217 V CA 1.065 63.284 62.300 -0.136 0.000 1.090 217 V CB -0.227 31.444 31.823 -0.254 0.000 0.710 217 V HN 0.649 nan 8.190 nan 0.000 0.467 218 H N -0.388 118.684 119.070 0.003 0.000 2.597 218 H HA 0.591 5.147 4.556 0.000 0.000 0.303 218 H C -0.883 174.466 175.328 0.035 0.000 1.057 218 H CA -0.635 55.425 56.048 0.021 0.000 1.261 218 H CB 1.303 31.078 29.762 0.021 0.000 1.397 218 H HN 0.174 nan 8.280 nan 0.000 0.461 219 V N 4.632 124.644 119.914 0.164 0.000 2.577 219 V HA 0.129 4.249 4.120 0.000 0.000 0.303 219 V C -0.765 175.411 176.094 0.136 0.000 1.042 219 V CA -0.887 61.486 62.300 0.121 0.000 0.872 219 V CB 1.685 33.543 31.823 0.058 0.000 0.998 219 V HN 0.541 nan 8.190 nan 0.000 0.423 220 F N 4.291 124.248 119.950 0.012 0.000 2.410 220 F HA 0.698 5.225 4.527 0.000 0.000 0.349 220 F C 1.131 176.930 175.800 -0.002 0.000 1.117 220 F CA 1.168 59.168 58.000 0.000 0.000 1.104 220 F CB 1.161 40.158 39.000 -0.006 0.000 1.122 220 F HN 0.884 nan 8.300 nan 0.000 0.483 221 G N 5.294 113.651 108.800 -0.739 0.000 2.660 221 G HA2 -0.432 3.528 3.960 0.000 0.000 0.321 221 G HA3 -0.432 3.528 3.960 0.000 0.000 0.321 221 G C 0.423 175.207 174.900 -0.193 0.000 1.246 221 G CA 0.815 45.602 45.100 -0.523 0.000 1.000 221 G HN 0.967 nan 8.290 nan 0.000 0.550 222 D N 1.693 122.031 120.400 -0.103 0.000 2.358 222 D HA 0.243 4.883 4.640 0.000 0.000 0.224 222 D C 0.670 176.970 176.300 -0.001 0.000 1.123 222 D CA 0.431 54.405 54.000 -0.043 0.000 0.833 222 D CB -0.221 40.560 40.800 -0.031 0.000 0.946 222 D HN 0.710 nan 8.370 nan 0.000 0.505 223 E N 0.084 120.302 120.200 0.030 0.000 2.408 223 E HA 0.197 4.547 4.350 0.000 0.000 0.259 223 E C -0.236 176.380 176.600 0.027 0.000 1.110 223 E CA -0.669 55.764 56.400 0.054 0.000 0.929 223 E CB 0.845 30.610 29.700 0.107 0.000 0.971 223 E HN 0.103 nan 8.360 nan 0.000 0.438 224 L N 1.996 123.232 121.223 0.022 0.000 2.455 224 L HA -0.032 4.308 4.340 0.000 0.000 0.272 224 L C 1.187 178.062 176.870 0.007 0.000 1.174 224 L CA 0.737 55.581 54.840 0.008 0.000 0.869 224 L CB 0.641 42.702 42.059 0.003 0.000 1.130 224 L HN 0.475 nan 8.230 nan 0.000 0.474 225 S N 1.966 117.664 115.700 -0.003 0.000 2.425 225 S HA 0.130 4.600 4.470 0.000 0.000 0.225 225 S C 0.418 175.010 174.600 -0.014 0.000 1.024 225 S CA 0.170 58.366 58.200 -0.006 0.000 0.951 225 S CB -0.023 63.168 63.200 -0.015 0.000 0.796 225 S HN 0.386 nan 8.310 nan 0.000 0.498 226 L N 3.216 124.429 121.223 -0.017 0.000 2.287 226 L HA 0.548 4.888 4.340 0.000 0.000 0.287 226 L C -0.796 176.065 176.870 -0.014 0.000 1.022 226 L CA -0.643 54.187 54.840 -0.017 0.000 0.814 226 L CB 1.371 43.416 42.059 -0.024 0.000 1.217 226 L HN 0.067 nan 8.230 nan 0.000 0.420 227 V N 1.067 120.970 119.914 -0.019 0.000 2.656 227 V HA 0.626 4.746 4.120 0.000 0.000 0.307 227 V C 0.034 176.104 176.094 -0.040 0.000 1.051 227 V CA -0.469 61.815 62.300 -0.028 0.000 0.893 227 V CB 1.516 33.316 31.823 -0.037 0.000 0.999 227 V HN 0.699 nan 8.190 nan 0.000 0.426 228 T N 5.773 120.302 114.554 -0.042 0.000 2.779 228 T HA 0.440 4.790 4.350 0.000 0.000 0.296 228 T C 1.105 175.716 174.700 -0.149 0.000 0.938 228 T CA 0.067 62.132 62.100 -0.058 0.000 1.119 228 T CB 0.923 69.772 68.868 -0.032 0.000 0.891 228 T HN 0.657 nan 8.240 nan 0.000 0.526 229 L N 2.303 123.388 121.223 -0.231 0.000 2.130 229 L HA 0.346 4.686 4.340 0.000 0.000 0.200 229 L C -0.045 176.299 176.870 -0.876 0.000 1.075 229 L CA 0.864 55.355 54.840 -0.582 0.000 0.768 229 L CB 0.088 41.760 42.059 -0.645 0.000 0.933 229 L HN 0.519 nan 8.230 nan 0.000 0.451 230 F N -1.339 118.609 119.950 -0.004 0.000 2.588 230 F HA 0.593 5.120 4.527 0.000 0.000 0.314 230 F C -0.065 175.696 175.800 -0.064 0.000 1.069 230 F CA -0.794 57.191 58.000 -0.025 0.000 0.931 230 F CB 1.824 40.808 39.000 -0.027 0.000 1.260 230 F HN -0.247 nan 8.300 nan 0.000 0.465 231 R N 0.842 121.399 120.500 0.095 0.000 2.686 231 R HA 0.786 5.126 4.340 0.000 0.000 0.283 231 R C -2.059 174.166 176.300 -0.125 0.000 0.978 231 R CA -0.414 55.654 56.100 -0.053 0.000 0.897 231 R CB 1.969 32.244 30.300 -0.042 0.000 1.192 231 R HN 0.894 nan 8.270 nan 0.000 0.457 232 c N 5.356 123.773 118.600 -0.305 0.000 2.498 232 c HA 0.752 5.322 4.570 0.000 0.000 0.316 232 c C -0.827 173.132 174.090 -0.220 0.000 1.209 232 c CA -0.537 55.620 56.329 -0.286 0.000 1.518 232 c CB 0.587 42.789 42.510 -0.512 0.000 2.147 232 c HN 0.856 nan 8.230 nan 0.000 0.483 233 I N 4.818 125.315 120.570 -0.121 0.000 2.722 233 I HA 0.488 4.658 4.170 0.000 0.000 0.295 233 I C -1.599 174.470 176.117 -0.080 0.000 1.161 233 I CA -0.099 61.124 61.300 -0.127 0.000 1.032 233 I CB 1.897 39.831 38.000 -0.110 0.000 1.244 233 I HN 0.566 nan 8.210 nan 0.000 0.421 234 Q N 5.431 125.165 119.800 -0.111 0.000 2.331 234 Q HA 0.419 4.759 4.340 0.000 0.000 0.272 234 Q C -1.384 174.579 176.000 -0.062 0.000 1.062 234 Q CA -0.839 54.931 55.803 -0.056 0.000 0.806 234 Q CB 2.568 31.300 28.738 -0.009 0.000 1.312 234 Q HN 0.583 nan 8.270 nan 0.000 0.431 235 N N 2.193 120.876 118.700 -0.027 0.000 2.530 235 N HA 0.303 5.043 4.740 0.000 0.000 0.273 235 N C -0.369 175.131 175.510 -0.016 0.000 1.173 235 N CA 0.150 53.190 53.050 -0.018 0.000 0.967 235 N CB 0.710 39.192 38.487 -0.008 0.000 1.109 235 N HN 0.381 nan 8.380 nan 0.000 0.453 236 M N 2.590 122.177 119.600 -0.022 0.000 2.436 236 M HA 0.454 4.934 4.480 0.000 0.000 0.331 236 M C -2.015 174.253 176.300 -0.053 0.000 1.135 236 M CA -2.238 53.046 55.300 -0.027 0.000 0.987 236 M CB 1.224 33.808 32.600 -0.026 0.000 1.687 236 M HN 0.272 nan 8.290 nan 0.000 0.445 237 P HA 0.265 nan 4.420 nan 0.000 0.279 237 P C -0.136 177.113 177.300 -0.085 0.000 1.282 237 P CA -0.121 62.947 63.100 -0.053 0.000 0.788 237 P CB 1.247 32.930 31.700 -0.029 0.000 1.139 238 E N -0.986 119.166 120.200 -0.081 0.000 2.122 238 E HA -0.001 4.349 4.350 0.000 0.000 0.190 238 E C 0.552 177.112 176.600 -0.067 0.000 0.977 238 E CA 0.953 57.296 56.400 -0.095 0.000 0.820 238 E CB -0.075 29.576 29.700 -0.081 0.000 0.770 238 E HN 0.594 nan 8.360 nan 0.000 0.462 239 T N -1.389 113.139 114.554 -0.045 0.000 2.856 239 T HA 0.327 4.677 4.350 0.000 0.000 0.283 239 T C 0.186 174.874 174.700 -0.019 0.000 1.008 239 T CA -0.938 61.144 62.100 -0.030 0.000 0.997 239 T CB 1.468 70.322 68.868 -0.022 0.000 0.992 239 T HN -0.046 nan 8.240 nan 0.000 0.454 240 L N 1.038 122.253 121.223 -0.013 0.000 3.879 240 L HA -0.075 4.265 4.340 0.000 0.000 0.481 240 L C -1.955 174.916 176.870 0.001 0.000 1.232 240 L CA 0.090 54.928 54.840 -0.004 0.000 0.736 240 L CB -2.475 39.584 42.059 -0.001 0.000 1.511 240 L HN 0.741 nan 8.230 nan 0.000 0.830 241 P HA 0.131 nan 4.420 nan 0.000 0.267 241 P C 0.221 177.540 177.300 0.031 0.000 1.205 241 P CA 0.203 63.311 63.100 0.013 0.000 0.765 241 P CB 0.995 32.701 31.700 0.009 0.000 0.828 242 N N 2.957 121.682 118.700 0.042 0.000 2.946 242 N HA 0.130 4.870 4.740 0.000 0.000 0.213 242 N C -1.375 174.175 175.510 0.066 0.000 1.440 242 N CA -0.242 52.839 53.050 0.051 0.000 0.745 242 N CB 0.397 38.905 38.487 0.035 0.000 1.471 242 N HN 0.354 nan 8.380 nan 0.000 0.569 243 N N 0.739 119.500 118.700 0.102 0.000 2.399 243 N HA 0.259 5.000 4.740 0.000 0.000 0.280 243 N C -0.280 175.331 175.510 0.169 0.000 1.008 243 N CA -0.283 52.838 53.050 0.119 0.000 0.894 243 N CB 1.942 40.497 38.487 0.113 0.000 1.273 243 N HN 0.316 nan 8.380 nan 0.000 0.486 244 S N 0.280 116.060 115.700 0.134 0.000 2.610 244 S HA 0.487 4.957 4.470 0.000 0.000 0.273 244 S C -0.028 174.694 174.600 0.203 0.000 1.274 244 S CA -0.604 57.678 58.200 0.137 0.000 1.023 244 S CB 1.323 64.582 63.200 0.099 0.000 0.962 244 S HN 0.559 nan 8.310 nan 0.000 0.523 245 c N 3.412 122.169 118.600 0.263 0.000 2.346 245 c HA 0.685 5.256 4.570 0.000 0.000 0.326 245 c C -1.240 173.062 174.090 0.353 0.000 1.224 245 c CA -0.595 55.921 56.329 0.312 0.000 1.408 245 c CB -0.229 42.525 42.510 0.407 0.000 2.089 245 c HN 0.926 nan 8.230 nan 0.000 0.456 246 Y N 3.932 124.324 120.300 0.153 0.000 2.429 246 Y HA 0.750 5.300 4.550 0.000 0.000 0.342 246 Y C -0.144 175.825 175.900 0.115 0.000 1.004 246 Y CA -0.049 58.136 58.100 0.142 0.000 1.075 246 Y CB 1.753 40.285 38.460 0.120 0.000 1.214 246 Y HN 0.644 nan 8.280 nan 0.000 0.455 247 S N 3.424 118.911 115.700 -0.355 0.000 2.537 247 S HA 0.931 5.402 4.470 0.000 0.000 0.270 247 S C -1.785 172.512 174.600 -0.506 0.000 1.142 247 S CA 0.032 58.100 58.200 -0.221 0.000 0.870 247 S CB 1.053 64.190 63.200 -0.104 0.000 1.112 247 S HN 1.307 nan 8.310 nan 0.000 0.466 248 A N 1.562 124.162 122.820 -0.367 0.000 2.612 248 A HA 0.994 5.314 4.320 0.000 0.000 0.293 248 A C -0.128 176.995 177.584 -0.768 0.000 1.075 248 A CA -0.128 51.579 52.037 -0.550 0.000 0.680 248 A CB 1.060 19.944 19.000 -0.193 0.000 1.279 248 A HN 1.748 nan 8.150 nan 0.000 0.411 249 G N -0.685 107.471 108.800 -1.074 0.000 2.488 249 G HA2 0.566 4.526 3.960 0.000 0.000 0.301 249 G HA3 0.566 4.526 3.960 0.000 0.000 0.301 249 G C -1.702 173.144 174.900 -0.089 0.000 1.339 249 G CA -0.524 44.132 45.100 -0.741 0.000 0.803 249 G HN 0.823 nan 8.290 nan 0.000 0.482 250 I N 0.499 121.288 120.570 0.364 0.000 2.493 250 I HA 0.719 4.889 4.170 0.000 0.000 0.298 250 I C 0.299 176.717 176.117 0.502 0.000 0.998 250 I CA -0.801 60.767 61.300 0.447 0.000 1.137 250 I CB 2.035 40.268 38.000 0.389 0.000 1.310 250 I HN 0.812 nan 8.210 nan 0.000 0.445 251 A N 5.142 128.214 122.820 0.420 0.000 2.549 251 A HA 0.598 4.918 4.320 0.000 0.000 0.297 251 A C -1.215 176.497 177.584 0.212 0.000 1.061 251 A CA -0.853 51.351 52.037 0.279 0.000 0.690 251 A CB 1.488 20.605 19.000 0.196 0.000 1.287 251 A HN 0.652 nan 8.150 nan 0.000 0.402 252 K N 1.513 121.942 120.400 0.047 0.000 2.276 252 K HA 0.597 4.918 4.320 0.000 0.000 0.285 252 K C -1.077 175.508 176.600 -0.024 0.000 1.062 252 K CA 0.118 56.323 56.287 -0.136 0.000 0.918 252 K CB 0.756 33.088 32.500 -0.280 0.000 1.055 252 K HN 0.549 nan 8.250 nan 0.000 0.477 253 L N 2.225 123.483 121.223 0.059 0.000 2.341 253 L HA 0.448 4.789 4.340 0.000 0.000 0.267 253 L C -0.151 176.723 176.870 0.006 0.000 1.009 253 L CA -0.952 53.876 54.840 -0.020 0.000 0.819 253 L CB 2.058 43.995 42.059 -0.205 0.000 1.323 253 L HN 0.548 nan 8.230 nan 0.000 0.425 254 E N 0.509 120.675 120.200 -0.056 0.000 2.221 254 E HA 0.212 4.563 4.350 0.000 0.000 0.268 254 E C -0.981 175.565 176.600 -0.089 0.000 0.933 254 E CA -0.816 55.556 56.400 -0.047 0.000 0.809 254 E CB 2.203 31.863 29.700 -0.066 0.000 1.190 254 E HN 0.451 nan 8.360 nan 0.000 0.406 255 E N 0.660 120.832 120.200 -0.046 0.000 2.652 255 E HA -0.058 4.292 4.350 0.000 0.000 0.255 255 E C 0.550 177.078 176.600 -0.120 0.000 0.952 255 E CA 1.202 57.570 56.400 -0.053 0.000 0.947 255 E CB 0.033 29.728 29.700 -0.008 0.000 0.912 255 E HN 0.765 nan 8.360 nan 0.000 0.489 256 G N 4.149 112.881 108.800 -0.114 0.000 2.254 256 G HA2 -0.210 3.750 3.960 0.000 0.000 0.225 256 G HA3 -0.210 3.750 3.960 0.000 0.000 0.225 256 G C -0.089 174.726 174.900 -0.141 0.000 1.003 256 G CA 0.046 45.069 45.100 -0.128 0.000 0.622 256 G HN 0.643 nan 8.290 nan 0.000 0.507 257 D N 1.615 121.918 120.400 -0.163 0.000 2.368 257 D HA 0.512 5.152 4.640 0.000 0.000 0.240 257 D C 0.632 176.848 176.300 -0.139 0.000 1.169 257 D CA 0.545 54.455 54.000 -0.150 0.000 0.906 257 D CB 0.683 41.386 40.800 -0.161 0.000 1.187 257 D HN 0.584 nan 8.370 nan 0.000 0.435 258 E N 0.157 120.292 120.200 -0.107 0.000 2.312 258 E HA 0.543 4.893 4.350 0.000 0.000 0.267 258 E C -0.693 175.877 176.600 -0.051 0.000 0.894 258 E CA -0.764 55.584 56.400 -0.086 0.000 0.773 258 E CB 2.063 31.728 29.700 -0.058 0.000 1.241 258 E HN 0.189 nan 8.360 nan 0.000 0.432 259 L N 2.163 123.375 121.223 -0.019 0.000 2.346 259 L HA 0.448 4.788 4.340 0.000 0.000 0.276 259 L C -0.475 176.552 176.870 0.262 0.000 1.006 259 L CA -0.693 54.206 54.840 0.100 0.000 0.817 259 L CB 1.667 43.771 42.059 0.074 0.000 1.272 259 L HN 0.540 nan 8.230 nan 0.000 0.421 260 Q N 2.938 122.902 119.800 0.274 0.000 2.416 260 Q HA 0.671 5.011 4.340 0.000 0.000 0.281 260 Q C -1.583 174.436 176.000 0.030 0.000 1.067 260 Q CA -0.918 55.046 55.803 0.268 0.000 0.809 260 Q CB 3.114 32.000 28.738 0.247 0.000 1.418 260 Q HN 0.597 nan 8.270 nan 0.000 0.411 261 L N 1.749 122.898 121.223 -0.125 0.000 2.294 261 L HA 0.864 5.204 4.340 0.000 0.000 0.283 261 L C -1.349 175.530 176.870 0.015 0.000 1.015 261 L CA -0.474 54.206 54.840 -0.268 0.000 0.831 261 L CB 1.222 42.883 42.059 -0.663 0.000 1.217 261 L HN 0.910 nan 8.230 nan 0.000 0.420 262 A N 6.060 128.872 122.820 -0.014 0.000 2.350 262 A HA 0.740 5.060 4.320 0.000 0.000 0.324 262 A C -0.826 176.667 177.584 -0.152 0.000 1.118 262 A CA -0.581 51.322 52.037 -0.224 0.000 0.783 262 A CB 1.135 20.106 19.000 -0.049 0.000 1.236 262 A HN 0.704 nan 8.150 nan 0.000 0.457 263 I N 3.588 123.979 120.570 -0.300 0.000 2.330 263 I HA 0.283 4.453 4.170 0.000 0.000 0.286 263 I C -1.873 173.962 176.117 -0.470 0.000 1.025 263 I CA -2.008 59.163 61.300 -0.215 0.000 1.197 263 I CB 2.126 40.065 38.000 -0.101 0.000 1.358 263 I HN 0.450 nan 8.210 nan 0.000 0.467 264 P HA 0.031 nan 4.420 nan 0.000 0.235 264 P C -0.356 176.580 177.300 -0.607 0.000 1.720 264 P CA 0.283 62.730 63.100 -1.088 0.000 1.003 264 P CB -0.130 31.133 31.700 -0.729 0.000 1.968 265 R N 1.343 121.573 120.500 -0.450 0.000 2.633 265 R HA 0.133 4.473 4.340 0.000 0.000 0.255 265 R C -0.721 175.494 176.300 -0.142 0.000 1.106 265 R CA -0.551 55.409 56.100 -0.234 0.000 0.959 265 R CB 1.594 31.795 30.300 -0.165 0.000 1.259 265 R HN -0.012 nan 8.270 nan 0.000 0.453 266 E N 4.248 124.400 120.200 -0.080 0.000 2.338 266 E HA 0.064 4.414 4.350 0.000 0.000 0.272 266 E C -0.538 176.048 176.600 -0.024 0.000 1.029 266 E CA -0.296 56.086 56.400 -0.029 0.000 0.872 266 E CB 0.409 30.104 29.700 -0.008 0.000 1.015 266 E HN 0.638 nan 8.360 nan 0.000 0.417 267 N N 0.088 118.780 118.700 -0.012 0.000 2.727 267 N HA -0.191 4.549 4.740 0.000 0.000 0.249 267 N C -0.530 174.974 175.510 -0.010 0.000 1.048 267 N CA 1.063 54.108 53.050 -0.009 0.000 0.714 267 N CB -1.426 37.059 38.487 -0.002 0.000 0.959 267 N HN 0.755 nan 8.380 nan 0.000 0.544 268 A N 0.493 123.303 122.820 -0.018 0.000 2.520 268 A HA 0.131 4.451 4.320 0.000 0.000 0.245 268 A C 0.821 178.412 177.584 0.012 0.000 1.072 268 A CA 0.146 52.188 52.037 0.008 0.000 0.761 268 A CB 0.426 19.436 19.000 0.017 0.000 1.004 268 A HN 0.170 nan 8.150 nan 0.000 0.499 269 Q N 1.625 121.448 119.800 0.038 0.000 2.337 269 Q HA 0.510 4.850 4.340 0.000 0.000 0.255 269 Q C -0.088 175.922 176.000 0.017 0.000 0.997 269 Q CA 0.281 56.097 55.803 0.021 0.000 0.925 269 Q CB 0.668 29.424 28.738 0.030 0.000 1.212 269 Q HN 0.733 nan 8.270 nan 0.000 0.436 270 I N -2.233 118.307 120.570 -0.050 0.000 3.279 270 I HA 0.640 4.811 4.170 0.000 0.000 0.315 270 I C -0.487 175.564 176.117 -0.111 0.000 1.187 270 I CA -1.173 60.049 61.300 -0.130 0.000 0.953 270 I CB 2.257 40.103 38.000 -0.258 0.000 1.279 270 I HN 0.245 nan 8.210 nan 0.000 0.465 271 S N 1.561 117.184 115.700 -0.128 0.000 2.508 271 S HA 0.575 5.045 4.470 0.000 0.000 0.284 271 S C 0.033 174.582 174.600 -0.085 0.000 1.192 271 S CA -0.729 57.424 58.200 -0.078 0.000 1.070 271 S CB 0.813 63.984 63.200 -0.048 0.000 1.004 271 S HN 0.622 nan 8.310 nan 0.000 0.493 272 L N 3.333 124.523 121.223 -0.055 0.000 2.848 272 L HA 0.339 4.679 4.340 0.000 0.000 0.240 272 L C -0.355 176.521 176.870 0.011 0.000 1.232 272 L CA -0.297 54.515 54.840 -0.047 0.000 1.031 272 L CB -0.112 41.912 42.059 -0.058 0.000 1.338 272 L HN 0.529 nan 8.230 nan 0.000 0.509 273 D N 0.544 120.963 120.400 0.032 0.000 2.351 273 D HA 0.108 4.748 4.640 0.000 0.000 0.251 273 D C 1.288 177.667 176.300 0.131 0.000 1.137 273 D CA 0.151 54.193 54.000 0.070 0.000 0.879 273 D CB 2.099 42.939 40.800 0.067 0.000 1.181 273 D HN 0.164 nan 8.370 nan 0.000 0.448 274 G N 1.932 110.819 108.800 0.146 0.000 2.498 274 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 274 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 274 G C 0.896 175.949 174.900 0.256 0.000 1.119 274 G CA 0.471 45.697 45.100 0.209 0.000 0.766 274 G HN 0.508 nan 8.290 nan 0.000 0.552 275 D N -0.718 119.807 120.400 0.207 0.000 2.339 275 D HA 0.081 4.721 4.640 0.000 0.000 0.217 275 D C 1.533 178.046 176.300 0.355 0.000 1.050 275 D CA 0.061 54.191 54.000 0.218 0.000 0.856 275 D CB 0.373 41.248 40.800 0.125 0.000 0.922 275 D HN 0.176 nan 8.370 nan 0.000 0.518 276 V N -0.844 119.273 119.914 0.339 0.000 3.497 276 V HA 0.230 4.350 4.120 0.000 0.000 0.272 276 V C -0.278 175.881 176.094 0.109 0.000 1.474 276 V CA 0.694 63.151 62.300 0.262 0.000 1.025 276 V CB 0.814 32.710 31.823 0.122 0.000 0.820 276 V HN 0.145 nan 8.190 nan 0.000 0.437 277 T N 3.166 117.826 114.554 0.176 0.000 2.892 277 T HA 0.650 5.000 4.350 0.000 0.000 0.311 277 T C -0.971 173.953 174.700 0.374 0.000 1.033 277 T CA -0.174 61.956 62.100 0.050 0.000 0.991 277 T CB 0.692 69.556 68.868 -0.006 0.000 0.981 277 T HN 0.364 nan 8.240 nan 0.000 0.457 278 F N 1.302 121.441 119.950 0.314 0.000 2.685 278 F HA 0.923 5.450 4.527 0.000 0.000 0.315 278 F C -1.900 173.911 175.800 0.019 0.000 1.126 278 F CA -1.987 56.147 58.000 0.223 0.000 0.950 278 F CB 1.390 40.516 39.000 0.209 0.000 1.360 278 F HN 0.379 nan 8.300 nan 0.000 0.469 279 F N 0.484 120.253 119.950 -0.303 0.000 2.622 279 F HA 0.801 5.328 4.527 0.000 0.000 0.318 279 F C -0.799 174.580 175.800 -0.701 0.000 1.135 279 F CA -0.891 56.738 58.000 -0.619 0.000 1.015 279 F CB 1.757 40.123 39.000 -1.056 0.000 1.275 279 F HN 1.046 nan 8.300 nan 0.000 0.457 280 G N 2.135 110.194 108.800 -1.235 0.000 2.649 280 G HA2 0.909 4.869 3.960 0.000 0.000 0.290 280 G HA3 0.909 4.869 3.960 0.000 0.000 0.290 280 G C -2.371 171.878 174.900 -1.086 0.000 1.426 280 G CA -0.344 44.002 45.100 -1.256 0.000 0.794 280 G HN 1.362 nan 8.290 nan 0.000 0.483 281 A N -0.737 121.781 122.820 -0.504 0.000 2.594 281 A HA 0.842 5.162 4.320 0.000 0.000 0.295 281 A C -1.731 175.944 177.584 0.152 0.000 1.071 281 A CA -0.522 51.430 52.037 -0.142 0.000 0.685 281 A CB 1.853 20.722 19.000 -0.219 0.000 1.285 281 A HN 1.771 nan 8.150 nan 0.000 0.405 282 L N 0.832 122.264 121.223 0.349 0.000 2.431 282 L HA 0.656 4.997 4.340 0.000 0.000 0.266 282 L C -0.499 176.541 176.870 0.284 0.000 0.978 282 L CA -0.581 54.462 54.840 0.338 0.000 0.822 282 L CB 1.866 44.144 42.059 0.364 0.000 1.310 282 L HN 0.780 nan 8.230 nan 0.000 0.409 283 K N 5.309 125.768 120.400 0.098 0.000 2.285 283 K HA 0.433 4.753 4.320 0.000 0.000 0.286 283 K C -1.028 175.464 176.600 -0.180 0.000 1.072 283 K CA -0.508 55.571 56.287 -0.347 0.000 0.913 283 K CB 0.603 32.894 32.500 -0.348 0.000 1.067 283 K HN 0.650 nan 8.250 nan 0.000 0.479 284 L N 5.913 127.027 121.223 -0.182 0.000 2.380 284 L HA 0.165 4.505 4.340 0.000 0.000 0.273 284 L C 0.646 177.466 176.870 -0.082 0.000 1.138 284 L CA -0.482 54.317 54.840 -0.069 0.000 0.832 284 L CB 0.377 42.428 42.059 -0.014 0.000 1.124 284 L HN 0.582 nan 8.230 nan 0.000 0.454 285 L N 0.000 121.189 121.223 -0.056 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 285 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502