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_1 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 -0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.541 118.097 114.554 0.004 0.000 2.900 143 T HA 0.484 4.834 4.350 0.000 0.000 0.295 143 T C -0.691 174.015 174.700 0.011 0.000 1.044 143 T CA -0.526 61.580 62.100 0.010 0.000 0.995 143 T CB 2.398 71.277 68.868 0.018 0.000 1.072 143 T HN 0.685 nan 8.240 nan 0.000 0.473 144 Q N 2.415 122.226 119.800 0.018 0.000 2.406 144 Q HA 0.225 4.565 4.340 0.000 0.000 0.242 144 Q C -0.682 175.352 176.000 0.057 0.000 1.036 144 Q CA -0.674 55.143 55.803 0.023 0.000 0.904 144 Q CB 0.597 29.350 28.738 0.025 0.000 1.244 144 Q HN 0.513 nan 8.270 nan 0.000 0.478 145 D N 1.741 122.173 120.400 0.052 0.000 2.368 145 D HA 0.236 4.876 4.640 0.000 0.000 0.240 145 D C -0.120 176.256 176.300 0.126 0.000 1.169 145 D CA 0.049 54.102 54.000 0.088 0.000 0.906 145 D CB 0.786 41.634 40.800 0.079 0.000 1.187 145 D HN 0.599 nan 8.370 nan 0.000 0.435 146 C N -0.047 119.333 119.300 0.134 0.000 3.302 146 C HA 0.758 5.218 4.460 0.000 0.000 0.347 146 C C -1.171 173.767 174.990 -0.087 0.000 1.218 146 C CA -1.174 57.912 59.018 0.113 0.000 1.234 146 C CB 0.071 27.947 27.740 0.227 0.000 1.551 146 C HN 0.684 nan 8.230 nan 0.000 0.501 147 L N 1.362 122.432 121.223 -0.256 0.000 2.422 147 L HA 0.800 5.140 4.340 0.000 0.000 0.264 147 L C -0.965 175.530 176.870 -0.624 0.000 0.984 147 L CA -0.072 54.447 54.840 -0.536 0.000 0.819 147 L CB 2.015 43.861 42.059 -0.355 0.000 1.330 147 L HN 1.033 nan 8.230 nan 0.000 0.410 148 Q N 3.744 123.061 119.800 -0.805 0.000 2.372 148 Q HA 0.687 5.027 4.340 0.000 0.000 0.273 148 Q C -2.102 173.693 176.000 -0.341 0.000 1.078 148 Q CA -0.719 54.790 55.803 -0.491 0.000 0.806 148 Q CB 2.401 30.988 28.738 -0.251 0.000 1.332 148 Q HN 0.725 nan 8.270 nan 0.000 0.435 149 L N 4.508 125.554 121.223 -0.295 0.000 2.354 149 L HA 0.695 5.035 4.340 0.000 0.000 0.269 149 L C -0.426 176.487 176.870 0.073 0.000 1.005 149 L CA -1.051 53.691 54.840 -0.163 0.000 0.819 149 L CB 1.953 43.760 42.059 -0.421 0.000 1.311 149 L HN 0.666 nan 8.230 nan 0.000 0.423 150 I N -0.752 120.008 120.570 0.318 0.000 2.828 150 I HA 0.815 4.985 4.170 0.000 0.000 0.302 150 I C 0.056 176.508 176.117 0.557 0.000 1.101 150 I CA -0.997 60.583 61.300 0.467 0.000 1.031 150 I CB 2.060 40.240 38.000 0.299 0.000 1.231 150 I HN 0.624 nan 8.210 nan 0.000 0.427 151 A N 2.590 125.679 122.820 0.450 0.000 2.540 151 A HA 0.094 4.414 4.320 0.000 0.000 0.239 151 A C -0.266 177.368 177.584 0.084 0.000 1.061 151 A CA 0.286 52.391 52.037 0.114 0.000 0.758 151 A CB -0.136 18.854 19.000 -0.017 0.000 0.991 151 A HN 0.809 nan 8.150 nan 0.000 0.502 152 D N 1.684 122.087 120.400 0.004 0.000 2.467 152 D HA 0.296 4.936 4.640 0.000 0.000 0.220 152 D C 1.214 177.504 176.300 -0.017 0.000 1.103 152 D CA 0.332 54.342 54.000 0.017 0.000 0.886 152 D CB 0.362 41.174 40.800 0.019 0.000 1.025 152 D HN 0.380 nan 8.370 nan 0.000 0.514 153 S N 2.683 118.383 115.700 -0.001 0.000 2.537 153 S HA -0.114 4.356 4.470 0.000 0.000 0.240 153 S C 1.121 175.714 174.600 -0.010 0.000 0.981 153 S CA 0.389 58.583 58.200 -0.010 0.000 0.948 153 S CB 0.006 63.209 63.200 0.005 0.000 0.759 153 S HN 0.468 nan 8.310 nan 0.000 0.531 154 E N 1.105 121.302 120.200 -0.005 0.000 2.479 154 E HA 0.186 4.536 4.350 0.000 0.000 0.193 154 E C -0.131 176.462 176.600 -0.011 0.000 1.049 154 E CA 0.263 56.660 56.400 -0.004 0.000 0.870 154 E CB 0.383 30.086 29.700 0.005 0.000 0.944 154 E HN 0.442 nan 8.360 nan 0.000 0.492 155 T N 2.145 116.685 114.554 -0.024 0.000 2.907 155 T HA 0.401 4.752 4.350 0.000 0.000 0.292 155 T C -2.580 172.093 174.700 -0.044 0.000 1.043 155 T CA -1.345 60.737 62.100 -0.031 0.000 1.003 155 T CB 2.671 71.517 68.868 -0.036 0.000 1.084 155 T HN -0.063 nan 8.240 nan 0.000 0.483 156 P HA 0.273 nan 4.420 nan 0.000 0.284 156 P C -0.190 177.078 177.300 -0.054 0.000 1.258 156 P CA -0.472 62.603 63.100 -0.041 0.000 0.824 156 P CB 0.318 32.002 31.700 -0.026 0.000 1.038 157 T N -0.275 114.245 114.554 -0.057 0.000 2.946 157 T HA 0.189 4.539 4.350 0.000 0.000 0.311 157 T C 0.692 175.378 174.700 -0.023 0.000 1.063 157 T CA -0.340 61.724 62.100 -0.061 0.000 1.139 157 T CB -0.290 68.546 68.868 -0.053 0.000 0.994 157 T HN 0.210 nan 8.240 nan 0.000 0.547 158 I N 2.941 123.510 120.570 -0.001 0.000 2.371 158 I HA 0.166 4.337 4.170 0.000 0.000 0.290 158 I C 0.549 176.731 176.117 0.108 0.000 1.028 158 I CA -0.642 60.677 61.300 0.031 0.000 1.345 158 I CB 0.878 38.883 38.000 0.009 0.000 1.407 158 I HN 0.529 nan 8.210 nan 0.000 0.501 159 Q N 6.890 126.735 119.800 0.076 0.000 2.307 159 Q HA 0.385 4.725 4.340 0.000 0.000 0.262 159 Q C -0.592 175.474 176.000 0.111 0.000 0.961 159 Q CA -0.375 55.493 55.803 0.107 0.000 0.882 159 Q CB 2.144 30.917 28.738 0.059 0.000 1.264 159 Q HN 0.517 nan 8.270 nan 0.000 0.446 160 K N 0.862 121.379 120.400 0.196 0.000 3.309 160 K HA 0.281 4.601 4.320 0.000 0.000 0.187 160 K C -0.297 176.426 176.600 0.206 0.000 1.085 160 K CA -0.268 56.119 56.287 0.167 0.000 0.867 160 K CB 1.042 33.628 32.500 0.142 0.000 0.846 160 K HN 0.930 nan 8.250 nan 0.000 0.522 161 G N 1.003 109.883 108.800 0.133 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 0.377 175.321 174.900 0.073 0.000 0.563 161 G CA 0.390 45.543 45.100 0.087 0.000 0.945 161 G HN 0.364 nan 8.290 nan 0.000 0.470 162 S N 0.223 115.902 115.700 -0.035 0.000 1.811 162 S HA -0.263 4.207 4.470 0.000 0.000 0.234 162 S C 0.805 175.215 174.600 -0.317 0.000 0.947 162 S CA 2.084 60.147 58.200 -0.228 0.000 1.485 162 S CB -1.252 61.720 63.200 -0.380 0.000 1.892 162 S HN 1.366 nan 8.310 nan 0.000 0.542 163 Y N 1.025 121.352 120.300 0.046 0.000 2.528 163 Y HA 0.641 5.191 4.550 0.000 0.000 0.335 163 Y C 0.526 176.441 175.900 0.026 0.000 1.093 163 Y CA -0.609 57.485 58.100 -0.010 0.000 1.134 163 Y CB 1.695 40.145 38.460 -0.017 0.000 1.253 163 Y HN -0.003 nan 8.280 nan 0.000 0.478 164 T N 2.955 117.552 114.554 0.071 0.000 2.841 164 T HA 0.495 4.845 4.350 0.000 0.000 0.285 164 T C -1.277 173.350 174.700 -0.121 0.000 0.991 164 T CA -0.677 61.460 62.100 0.063 0.000 0.966 164 T CB 0.251 69.129 68.868 0.018 0.000 0.962 164 T HN 0.204 nan 8.240 nan 0.000 0.438 165 F N 1.595 121.517 119.950 -0.046 0.000 2.450 165 F HA 0.571 5.098 4.527 0.000 0.000 0.332 165 F C 0.330 175.977 175.800 -0.255 0.000 1.093 165 F CA -1.160 56.769 58.000 -0.119 0.000 1.003 165 F CB 1.175 40.119 39.000 -0.093 0.000 1.151 165 F HN 0.186 nan 8.300 nan 0.000 0.474 166 V N 4.601 124.329 119.914 -0.308 0.000 2.583 166 V HA 0.252 4.372 4.120 0.000 0.000 0.287 166 V C -2.005 173.568 176.094 -0.868 0.000 1.051 166 V CA -1.622 60.266 62.300 -0.687 0.000 1.010 166 V CB 0.993 32.106 31.823 -1.183 0.000 0.988 166 V HN 0.492 nan 8.190 nan 0.000 0.478 167 P HA 0.140 nan 4.420 nan 0.000 0.284 167 P C -0.914 176.156 177.300 -0.382 0.000 1.343 167 P CA -0.357 62.519 63.100 -0.372 0.000 0.826 167 P CB 0.248 31.833 31.700 -0.193 0.000 0.956 168 W N 4.048 125.371 121.300 0.039 0.000 2.237 168 W HA 0.457 5.117 4.660 0.000 0.000 0.335 168 W C 0.119 176.658 176.519 0.033 0.000 1.230 168 W CA -0.780 56.593 57.345 0.047 0.000 1.253 168 W CB 0.810 30.313 29.460 0.072 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.730 125.168 121.223 0.359 0.000 2.409 169 L HA 0.459 4.799 4.340 0.000 0.000 0.272 169 L C -0.971 176.000 176.870 0.169 0.000 0.980 169 L CA -1.070 53.890 54.840 0.199 0.000 0.826 169 L CB 1.299 43.450 42.059 0.153 0.000 1.268 169 L HN 0.360 nan 8.230 nan 0.000 0.407 170 L N 3.401 124.683 121.223 0.099 0.000 2.562 170 L HA 0.177 4.517 4.340 0.000 0.000 0.271 170 L C 1.220 178.127 176.870 0.060 0.000 1.167 170 L CA 1.034 55.898 54.840 0.040 0.000 0.917 170 L CB 0.958 43.025 42.059 0.015 0.000 1.187 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.206 120.933 115.700 0.044 0.000 2.371 171 S HA 0.191 4.661 4.470 0.000 0.000 0.221 171 S C 0.048 174.786 174.600 0.230 0.000 1.036 171 S CA 0.702 58.981 58.200 0.132 0.000 0.965 171 S CB -0.059 63.234 63.200 0.155 0.000 0.845 171 S HN 0.689 nan 8.310 nan 0.000 0.475 172 F N -0.207 119.747 119.950 0.008 0.000 2.740 172 F HA 0.585 5.112 4.527 0.000 0.000 0.312 172 F C -1.410 174.388 175.800 -0.003 0.000 1.121 172 F CA -1.197 56.806 58.000 0.005 0.000 0.977 172 F CB 0.817 39.821 39.000 0.007 0.000 1.265 172 F HN -0.062 nan 8.300 nan 0.000 0.443 173 K N 4.050 124.467 120.400 0.029 0.000 2.463 173 K HA 0.590 4.910 4.320 0.000 0.000 0.255 173 K C -1.681 175.005 176.600 0.144 0.000 0.942 173 K CA -0.760 55.484 56.287 -0.070 0.000 0.814 173 K CB 1.935 34.402 32.500 -0.054 0.000 1.122 173 K HN 1.021 nan 8.250 nan 0.000 0.425 174 R N 3.061 123.660 120.500 0.165 0.000 2.534 174 R HA 0.506 4.846 4.340 0.000 0.000 0.301 174 R C -0.365 176.001 176.300 0.111 0.000 0.961 174 R CA 0.466 56.687 56.100 0.200 0.000 0.871 174 R CB 1.514 32.005 30.300 0.318 0.000 1.170 174 R HN 0.957 nan 8.270 nan 0.000 0.446 175 G N 1.418 110.267 108.800 0.081 0.000 2.615 175 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 175 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 175 G C 0.055 174.981 174.900 0.043 0.000 1.339 175 G CA 0.020 45.155 45.100 0.059 0.000 0.884 175 G HN 0.765 nan 8.290 nan 0.000 0.559 176 S N -1.684 114.041 115.700 0.041 0.000 2.733 176 S HA 0.595 5.065 4.470 0.000 0.000 0.247 176 S C 2.001 176.624 174.600 0.039 0.000 1.043 176 S CA 1.096 59.314 58.200 0.032 0.000 1.066 176 S CB 0.876 64.092 63.200 0.026 0.000 1.045 176 S HN 2.119 nan 8.310 nan 0.000 0.586 177 A N 1.504 124.363 122.820 0.066 0.000 2.016 177 A HA 0.481 4.801 4.320 0.000 0.000 0.217 177 A C 0.729 178.368 177.584 0.093 0.000 1.162 177 A CA 0.554 52.658 52.037 0.112 0.000 0.662 177 A CB -0.243 18.868 19.000 0.185 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.857 120.392 121.223 0.044 0.000 2.354 178 L HA 0.622 4.962 4.340 0.000 0.000 0.269 178 L C -0.478 176.350 176.870 -0.070 0.000 1.005 178 L CA -0.521 54.293 54.840 -0.043 0.000 0.819 178 L CB 2.149 44.164 42.059 -0.072 0.000 1.311 178 L HN 0.199 nan 8.230 nan 0.000 0.423 179 E N 0.696 120.836 120.200 -0.099 0.000 2.408 179 E HA 0.266 4.617 4.350 0.000 0.000 0.275 179 E C -1.595 174.943 176.600 -0.103 0.000 0.935 179 E CA -0.767 55.582 56.400 -0.085 0.000 0.775 179 E CB 2.956 32.623 29.700 -0.056 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.343 122.494 120.200 -0.081 0.000 2.197 180 E HA 0.224 4.574 4.350 0.000 0.000 0.281 180 E C -1.248 175.332 176.600 -0.034 0.000 0.995 180 E CA -0.303 56.057 56.400 -0.066 0.000 0.808 180 E CB 1.137 30.810 29.700 -0.044 0.000 1.093 180 E HN 0.282 nan 8.360 nan 0.000 0.394 181 K N 4.409 124.795 120.400 -0.023 0.000 2.637 181 K HA 0.099 4.419 4.320 0.000 0.000 0.248 181 K C -1.058 175.543 176.600 0.002 0.000 0.971 181 K CA -0.270 56.008 56.287 -0.015 0.000 0.858 181 K CB 0.735 33.218 32.500 -0.029 0.000 1.170 181 K HN 0.662 nan 8.250 nan 0.000 0.443 182 E N 3.219 123.423 120.200 0.007 0.000 2.228 182 E HA -0.349 4.001 4.350 0.000 0.000 0.213 182 E C -0.458 176.163 176.600 0.034 0.000 1.282 182 E CA 0.718 57.122 56.400 0.006 0.000 0.707 182 E CB -1.121 28.568 29.700 -0.019 0.000 1.150 182 E HN 0.912 nan 8.360 nan 0.000 0.362 183 N N -0.677 118.076 118.700 0.088 0.000 2.741 183 N HA -0.211 4.529 4.740 0.000 0.000 0.251 183 N C -0.709 174.966 175.510 0.275 0.000 1.112 183 N CA 1.789 54.961 53.050 0.204 0.000 0.750 183 N CB -0.168 38.409 38.487 0.149 0.000 1.119 183 N HN 0.352 nan 8.380 nan 0.000 0.561 184 K N 0.075 120.562 120.400 0.145 0.000 2.444 184 K HA 0.569 4.889 4.320 0.000 0.000 0.252 184 K C -0.248 176.359 176.600 0.011 0.000 0.993 184 K CA -0.690 55.673 56.287 0.126 0.000 0.847 184 K CB 1.679 34.222 32.500 0.071 0.000 1.340 184 K HN -0.004 nan 8.250 nan 0.000 0.446 185 I N 2.617 123.157 120.570 -0.050 0.000 2.315 185 I HA 0.175 4.346 4.170 0.000 0.000 0.291 185 I C -0.757 175.263 176.117 -0.162 0.000 1.006 185 I CA -0.823 60.361 61.300 -0.193 0.000 1.265 185 I CB 0.916 38.678 38.000 -0.396 0.000 1.387 185 I HN 0.253 nan 8.210 nan 0.000 0.475 186 L N 8.585 129.719 121.223 -0.148 0.000 2.282 186 L HA 0.453 4.794 4.340 0.000 0.000 0.288 186 L C -0.394 176.380 176.870 -0.161 0.000 1.033 186 L CA -0.279 54.481 54.840 -0.133 0.000 0.807 186 L CB 1.515 43.521 42.059 -0.089 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.327 126.129 119.914 -0.187 0.000 2.530 187 V HA 0.321 4.441 4.120 0.000 0.000 0.282 187 V C 0.775 176.813 176.094 -0.094 0.000 1.048 187 V CA -0.382 61.800 62.300 -0.197 0.000 0.997 187 V CB 0.963 32.621 31.823 -0.274 0.000 0.987 187 V HN 0.771 nan 8.190 nan 0.000 0.477 188 K N 2.820 123.201 120.400 -0.032 0.000 2.402 188 K HA 0.371 4.691 4.320 0.000 0.000 0.204 188 K C 0.010 176.628 176.600 0.029 0.000 1.056 188 K CA 0.103 56.386 56.287 -0.006 0.000 1.069 188 K CB 1.174 33.673 32.500 -0.002 0.000 0.888 188 K HN 0.697 nan 8.250 nan 0.000 0.546 189 E N 0.974 121.222 120.200 0.080 0.000 2.294 189 E HA 0.173 4.523 4.350 0.000 0.000 0.272 189 E C -1.229 175.463 176.600 0.153 0.000 0.896 189 E CA -0.237 56.223 56.400 0.099 0.000 0.802 189 E CB 1.869 31.630 29.700 0.102 0.000 1.267 189 E HN -0.139 nan 8.360 nan 0.000 0.406 190 T N 1.560 116.163 114.554 0.081 0.000 2.946 190 T HA 0.445 4.795 4.350 0.000 0.000 0.311 190 T C 0.354 175.097 174.700 0.071 0.000 1.063 190 T CA 0.532 62.678 62.100 0.076 0.000 1.139 190 T CB 0.790 69.667 68.868 0.015 0.000 0.994 190 T HN 0.721 nan 8.240 nan 0.000 0.547 191 G N 1.138 109.984 108.800 0.077 0.000 2.317 191 G HA2 0.374 4.334 3.960 0.000 0.000 0.293 191 G HA3 0.374 4.334 3.960 0.000 0.000 0.293 191 G C -2.249 172.552 174.900 -0.165 0.000 1.287 191 G CA -0.980 44.049 45.100 -0.118 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.165 120.075 120.300 -0.100 0.000 2.328 192 Y HA 0.742 5.292 4.550 0.000 0.000 0.337 192 Y C -0.133 175.677 175.900 -0.151 0.000 1.008 192 Y CA -0.283 57.828 58.100 0.019 0.000 1.129 192 Y CB 1.377 39.849 38.460 0.020 0.000 1.185 192 Y HN 0.375 nan 8.280 nan 0.000 0.476 193 F N 2.696 122.797 119.950 0.251 0.000 2.593 193 F HA 0.429 4.956 4.527 0.000 0.000 0.320 193 F C -0.879 175.093 175.800 0.286 0.000 1.060 193 F CA -1.487 56.643 58.000 0.216 0.000 0.940 193 F CB 1.335 40.404 39.000 0.115 0.000 1.268 193 F HN 0.256 nan 8.300 nan 0.000 0.475 194 F N 4.007 124.153 119.950 0.326 0.000 2.332 194 F HA 0.666 5.193 4.527 0.000 0.000 0.368 194 F C -0.892 175.075 175.800 0.277 0.000 1.110 194 F CA -1.035 57.115 58.000 0.249 0.000 1.087 194 F CB 0.185 39.295 39.000 0.184 0.000 1.235 194 F HN 0.236 nan 8.300 nan 0.000 0.470 195 I N 7.537 127.938 120.570 -0.282 0.000 2.437 195 I HA 0.384 4.554 4.170 0.000 0.000 0.298 195 I C -1.094 174.739 176.117 -0.474 0.000 0.984 195 I CA -1.060 60.084 61.300 -0.259 0.000 1.214 195 I CB 1.451 39.452 38.000 0.001 0.000 1.365 195 I HN 0.598 nan 8.210 nan 0.000 0.469 196 Y N 2.658 122.726 120.300 -0.386 0.000 2.571 196 Y HA 0.911 5.461 4.550 0.000 0.000 0.341 196 Y C -0.539 175.281 175.900 -0.133 0.000 1.076 196 Y CA -1.192 56.666 58.100 -0.403 0.000 1.029 196 Y CB 1.806 40.075 38.460 -0.318 0.000 1.308 196 Y HN 0.622 nan 8.280 nan 0.000 0.461 197 G N 1.802 110.474 108.800 -0.214 0.000 2.766 197 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 -2.571 172.124 174.900 -0.343 0.000 1.431 197 G CA -0.949 44.038 45.100 -0.188 0.000 1.042 197 G HN 0.886 nan 8.290 nan 0.000 0.542 198 Q N 0.813 120.279 119.800 -0.557 0.000 2.359 198 Q HA 0.731 5.071 4.340 0.000 0.000 0.274 198 Q C -1.770 173.942 176.000 -0.481 0.000 1.074 198 Q CA -0.727 54.797 55.803 -0.464 0.000 0.810 198 Q CB 2.919 31.336 28.738 -0.535 0.000 1.342 198 Q HN 0.473 nan 8.270 nan 0.000 0.427 199 V N 3.471 123.216 119.914 -0.282 0.000 2.789 199 V HA 0.437 4.557 4.120 0.000 0.000 0.311 199 V C -1.167 174.718 176.094 -0.347 0.000 1.073 199 V CA -0.909 61.154 62.300 -0.396 0.000 0.921 199 V CB 1.841 33.290 31.823 -0.623 0.000 1.009 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 5.143 126.156 121.223 -0.349 0.000 2.262 200 L HA 0.573 4.913 4.340 0.000 0.000 0.288 200 L C -1.060 175.620 176.870 -0.316 0.000 1.035 200 L CA -0.041 54.682 54.840 -0.195 0.000 0.820 200 L CB 0.328 42.345 42.059 -0.071 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.580 122.886 120.300 0.011 0.000 2.313 201 Y HA 0.425 4.975 4.550 0.000 0.000 0.332 201 Y C 1.365 177.265 175.900 -0.000 0.000 1.071 201 Y CA 0.012 58.111 58.100 -0.001 0.000 1.169 201 Y CB 1.473 39.930 38.460 -0.005 0.000 1.192 201 Y HN 0.679 nan 8.280 nan 0.000 0.487 202 T N -2.391 112.235 114.554 0.121 0.000 3.288 202 T HA 0.122 4.472 4.350 0.000 0.000 0.293 202 T C -0.342 174.402 174.700 0.073 0.000 1.008 202 T CA -0.551 61.593 62.100 0.074 0.000 0.929 202 T CB -0.143 68.745 68.868 0.033 0.000 1.152 202 T HN 0.513 nan 8.240 nan 0.000 0.517 203 D N 1.290 121.754 120.400 0.106 0.000 2.255 203 D HA 0.301 4.941 4.640 0.000 0.000 0.249 203 D C 0.740 177.068 176.300 0.047 0.000 1.078 203 D CA -0.354 53.691 54.000 0.074 0.000 0.896 203 D CB 1.970 42.825 40.800 0.092 0.000 1.194 203 D HN 0.034 nan 8.370 nan 0.000 0.429 204 K N 0.629 121.051 120.400 0.037 0.000 2.365 204 K HA 0.046 4.366 4.320 0.000 0.000 0.197 204 K C 0.345 176.968 176.600 0.039 0.000 1.042 204 K CA 0.234 56.541 56.287 0.034 0.000 0.987 204 K CB -0.036 32.483 32.500 0.031 0.000 0.779 204 K HN 0.349 nan 8.250 nan 0.000 0.484 205 T N 1.081 115.656 114.554 0.035 0.000 2.934 205 T HA -0.134 4.217 4.350 0.000 0.000 0.321 205 T C 0.921 175.656 174.700 0.058 0.000 1.080 205 T CA 0.637 62.775 62.100 0.063 0.000 1.132 205 T CB 0.144 69.026 68.868 0.024 0.000 1.039 205 T HN 0.404 nan 8.240 nan 0.000 0.543 206 Y N 1.409 121.686 120.300 -0.037 0.000 2.298 206 Y HA 0.152 4.702 4.550 0.000 0.000 0.287 206 Y C 0.642 176.508 175.900 -0.056 0.000 1.164 206 Y CA 0.531 58.607 58.100 -0.039 0.000 1.229 206 Y CB 0.066 38.505 38.460 -0.035 0.000 0.977 206 Y HN 0.602 nan 8.280 nan 0.000 0.538 207 A N 1.436 123.722 122.820 -0.890 0.000 2.437 207 A HA 0.646 4.966 4.320 0.000 0.000 0.293 207 A C -0.905 176.344 177.584 -0.560 0.000 1.038 207 A CA -0.930 50.622 52.037 -0.808 0.000 0.708 207 A CB 1.053 19.343 19.000 -1.183 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.930 120.228 119.600 -0.503 0.000 2.821 208 M HA 0.898 5.378 4.480 0.000 0.000 0.304 208 M C 0.529 176.345 176.300 -0.807 0.000 1.233 208 M CA -0.057 54.843 55.300 -0.666 0.000 0.851 208 M CB 1.647 33.748 32.600 -0.832 0.000 1.723 208 M HN 1.617 nan 8.290 nan 0.000 0.493 209 G N 0.064 108.278 108.800 -0.977 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 -2.007 172.842 174.900 -0.084 0.000 1.335 209 G CA -0.781 43.993 45.100 -0.543 0.000 0.875 209 G HN 1.099 nan 8.290 nan 0.000 0.579 210 H N -2.105 116.973 119.070 0.012 0.000 2.977 210 H HA 0.832 5.388 4.556 0.000 0.000 0.350 210 H C -0.949 174.360 175.328 -0.032 0.000 1.238 210 H CA -1.297 54.758 56.048 0.012 0.000 1.124 210 H CB 1.522 31.310 29.762 0.043 0.000 1.866 210 H HN 0.559 nan 8.280 nan 0.000 0.550 211 L N 1.446 122.711 121.223 0.069 0.000 2.362 211 L HA 0.484 4.824 4.340 0.000 0.000 0.275 211 L C -0.701 176.175 176.870 0.009 0.000 0.998 211 L CA -0.865 53.982 54.840 0.012 0.000 0.820 211 L CB 2.057 44.103 42.059 -0.022 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.199 123.798 120.570 0.049 0.000 2.306 212 I HA 0.256 4.426 4.170 0.000 0.000 0.288 212 I C -0.155 175.970 176.117 0.014 0.000 1.036 212 I CA -0.149 61.176 61.300 0.042 0.000 1.221 212 I CB 1.017 39.150 38.000 0.221 0.000 1.385 212 I HN 0.658 nan 8.210 nan 0.000 0.472 213 Q N 5.902 125.691 119.800 -0.017 0.000 2.248 213 Q HA 0.603 4.943 4.340 0.000 0.000 0.263 213 Q C -0.431 175.561 176.000 -0.015 0.000 1.007 213 Q CA -0.986 54.796 55.803 -0.036 0.000 0.877 213 Q CB 2.712 31.419 28.738 -0.053 0.000 1.315 213 Q HN 0.474 nan 8.270 nan 0.000 0.454 214 R N 1.036 121.511 120.500 -0.042 0.000 2.480 214 R HA 0.314 4.654 4.340 0.000 0.000 0.306 214 R C -1.197 175.078 176.300 -0.042 0.000 0.958 214 R CA -0.568 55.505 56.100 -0.044 0.000 0.861 214 R CB 0.940 31.202 30.300 -0.062 0.000 1.171 214 R HN 0.491 nan 8.270 nan 0.000 0.445 215 K N 4.418 124.793 120.400 -0.043 0.000 2.300 215 K HA 0.198 4.518 4.320 0.000 0.000 0.264 215 K C -0.607 175.962 176.600 -0.053 0.000 1.083 215 K CA -0.470 55.792 56.287 -0.041 0.000 0.958 215 K CB 1.377 33.854 32.500 -0.038 0.000 1.318 215 K HN 0.392 nan 8.250 nan 0.000 0.448 216 K N 1.187 121.561 120.400 -0.042 0.000 2.489 216 K HA -0.061 4.260 4.320 0.000 0.000 0.278 216 K C 1.030 177.596 176.600 -0.056 0.000 1.000 216 K CA -0.185 56.076 56.287 -0.043 0.000 1.012 216 K CB 0.996 33.493 32.500 -0.004 0.000 0.903 216 K HN 0.250 nan 8.250 nan 0.000 0.485 217 V N 3.735 123.587 119.914 -0.103 0.000 2.878 217 V HA -0.065 4.055 4.120 0.000 0.000 0.250 217 V C 0.101 176.193 176.094 -0.004 0.000 1.075 217 V CA 0.952 63.187 62.300 -0.109 0.000 1.096 217 V CB -0.183 31.508 31.823 -0.220 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.507 118.513 119.070 -0.083 0.000 2.504 218 H HA 0.621 5.177 4.556 0.000 0.000 0.322 218 H C -0.997 174.209 175.328 -0.203 0.000 1.055 218 H CA -0.772 55.176 56.048 -0.167 0.000 1.231 218 H CB 1.691 31.417 29.762 -0.060 0.000 1.417 218 H HN 0.167 nan 8.280 nan 0.000 0.472 219 V N 4.903 124.651 119.914 -0.275 0.000 2.638 219 V HA 0.306 4.426 4.120 0.000 0.000 0.306 219 V C -0.837 174.979 176.094 -0.464 0.000 1.052 219 V CA -0.820 61.350 62.300 -0.216 0.000 0.885 219 V CB 1.413 33.173 31.823 -0.103 0.000 0.999 219 V HN 0.543 nan 8.190 nan 0.000 0.424 220 F N 1.878 121.835 119.950 0.011 0.000 2.508 220 F HA 0.786 5.313 4.527 0.000 0.000 0.325 220 F C 1.188 176.988 175.800 0.000 0.000 1.090 220 F CA 0.419 58.418 58.000 -0.001 0.000 0.945 220 F CB 1.816 40.814 39.000 -0.005 0.000 1.156 220 F HN 0.841 nan 8.300 nan 0.000 0.463 221 G N 2.267 111.168 108.800 0.168 0.000 2.661 221 G HA2 -0.390 3.570 3.960 0.000 0.000 0.327 221 G HA3 -0.390 3.570 3.960 0.000 0.000 0.327 221 G C 0.553 175.492 174.900 0.065 0.000 1.320 221 G CA 0.789 45.948 45.100 0.098 0.000 0.997 221 G HN 0.894 nan 8.290 nan 0.000 0.543 222 D N 1.592 122.027 120.400 0.058 0.000 2.352 222 D HA 0.160 4.800 4.640 0.000 0.000 0.236 222 D C 0.719 177.046 176.300 0.044 0.000 1.148 222 D CA 0.469 54.493 54.000 0.040 0.000 0.844 222 D CB -0.306 40.513 40.800 0.031 0.000 0.933 222 D HN 0.674 nan 8.370 nan 0.000 0.507 223 E N 0.197 120.436 120.200 0.064 0.000 2.418 223 E HA 0.171 4.521 4.350 0.000 0.000 0.261 223 E C -0.087 176.536 176.600 0.038 0.000 1.070 223 E CA -0.190 56.249 56.400 0.064 0.000 0.931 223 E CB 1.071 30.835 29.700 0.106 0.000 0.954 223 E HN 0.267 nan 8.360 nan 0.000 0.439 224 L N 2.009 123.250 121.223 0.030 0.000 2.289 224 L HA 0.066 4.406 4.340 0.000 0.000 0.285 224 L C 1.453 178.330 176.870 0.012 0.000 1.049 224 L CA -0.192 54.658 54.840 0.017 0.000 0.804 224 L CB 1.419 43.486 42.059 0.013 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.715 118.416 115.700 0.002 0.000 2.453 225 S HA -0.014 4.456 4.470 0.000 0.000 0.231 225 S C 0.302 174.894 174.600 -0.013 0.000 1.005 225 S CA 0.156 58.352 58.200 -0.007 0.000 0.949 225 S CB -0.063 63.128 63.200 -0.015 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.164 123.380 121.223 -0.012 0.000 2.305 226 L HA 0.640 4.980 4.340 0.000 0.000 0.284 226 L C -1.143 175.713 176.870 -0.024 0.000 1.013 226 L CA -0.564 54.263 54.840 -0.021 0.000 0.819 226 L CB 1.808 43.854 42.059 -0.022 0.000 1.227 226 L HN 0.016 nan 8.230 nan 0.000 0.417 227 V N 3.412 123.304 119.914 -0.037 0.000 2.555 227 V HA 0.488 4.608 4.120 0.000 0.000 0.302 227 V C -0.041 176.007 176.094 -0.076 0.000 1.038 227 V CA -0.604 61.666 62.300 -0.050 0.000 0.887 227 V CB 2.140 33.930 31.823 -0.054 0.000 0.991 227 V HN 0.767 nan 8.190 nan 0.000 0.434 228 T N 6.183 120.687 114.554 -0.082 0.000 2.727 228 T HA 0.393 4.743 4.350 0.000 0.000 0.298 228 T C 1.193 175.775 174.700 -0.197 0.000 0.942 228 T CA -0.194 61.844 62.100 -0.103 0.000 0.997 228 T CB 0.768 69.597 68.868 -0.065 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.311 123.348 121.223 -0.310 0.000 2.068 229 L HA 0.262 4.602 4.340 0.000 0.000 0.204 229 L C -0.119 176.132 176.870 -1.032 0.000 1.076 229 L CA 1.152 55.542 54.840 -0.750 0.000 0.753 229 L CB 0.017 41.522 42.059 -0.923 0.000 0.910 229 L HN 0.528 nan 8.230 nan 0.000 0.439 230 F N -1.050 118.892 119.950 -0.013 0.000 2.601 230 F HA 0.503 5.030 4.527 0.000 0.000 0.309 230 F C -0.258 175.509 175.800 -0.053 0.000 1.089 230 F CA -1.032 56.953 58.000 -0.025 0.000 0.940 230 F CB 1.479 40.464 39.000 -0.026 0.000 1.273 230 F HN -0.147 nan 8.300 nan 0.000 0.450 231 R N 0.903 121.465 120.500 0.103 0.000 2.574 231 R HA 0.795 5.135 4.340 0.000 0.000 0.288 231 R C -1.969 174.265 176.300 -0.110 0.000 1.004 231 R CA -0.502 55.576 56.100 -0.038 0.000 0.895 231 R CB 1.377 31.647 30.300 -0.049 0.000 1.191 231 R HN 0.803 nan 8.270 nan 0.000 0.444 232 c N 4.740 123.157 118.600 -0.305 0.000 2.366 232 c HA 0.788 5.358 4.570 0.000 0.000 0.345 232 c C -0.061 173.850 174.090 -0.299 0.000 1.209 232 c CA -0.495 55.647 56.329 -0.312 0.000 2.050 232 c CB 0.333 42.530 42.510 -0.522 0.000 2.359 232 c HN 0.915 nan 8.230 nan 0.000 0.527 233 I N 4.883 125.335 120.570 -0.197 0.000 2.710 233 I HA 0.400 4.570 4.170 0.000 0.000 0.290 233 I C -1.771 174.239 176.117 -0.178 0.000 1.318 233 I CA -0.153 61.013 61.300 -0.223 0.000 1.045 233 I CB 1.766 39.649 38.000 -0.195 0.000 1.307 233 I HN 0.571 nan 8.210 nan 0.000 0.424 234 Q N 5.625 125.285 119.800 -0.233 0.000 2.323 234 Q HA 0.437 4.777 4.340 0.000 0.000 0.271 234 Q C -1.268 174.614 176.000 -0.197 0.000 1.048 234 Q CA -0.853 54.852 55.803 -0.164 0.000 0.792 234 Q CB 2.633 31.312 28.738 -0.098 0.000 1.280 234 Q HN 0.611 nan 8.270 nan 0.000 0.441 235 N N 2.357 120.978 118.700 -0.133 0.000 2.513 235 N HA 0.271 5.011 4.740 0.000 0.000 0.268 235 N C -0.305 175.157 175.510 -0.080 0.000 1.180 235 N CA 0.252 53.229 53.050 -0.122 0.000 0.948 235 N CB 0.695 39.150 38.487 -0.052 0.000 1.083 235 N HN 0.393 nan 8.380 nan 0.000 0.455 236 M N 2.400 121.955 119.600 -0.074 0.000 2.578 236 M HA 0.501 4.981 4.480 0.000 0.000 0.321 236 M C -1.978 174.326 176.300 0.007 0.000 1.182 236 M CA -1.987 53.297 55.300 -0.028 0.000 0.965 236 M CB 1.096 33.676 32.600 -0.034 0.000 1.694 236 M HN 0.298 nan 8.290 nan 0.000 0.461 237 P HA 0.361 nan 4.420 nan 0.000 0.284 237 P C -0.423 176.893 177.300 0.028 0.000 1.292 237 P CA -0.228 62.886 63.100 0.024 0.000 0.800 237 P CB 1.333 33.046 31.700 0.022 0.000 1.188 238 E N -1.238 118.978 120.200 0.026 0.000 2.472 238 E HA 0.078 4.428 4.350 0.000 0.000 0.196 238 E C -0.178 176.436 176.600 0.022 0.000 1.033 238 E CA 0.395 56.811 56.400 0.025 0.000 0.886 238 E CB 0.264 29.977 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.088 113.479 114.554 0.021 0.000 2.881 239 T HA 0.455 4.805 4.350 0.000 0.000 0.291 239 T C 0.068 174.781 174.700 0.021 0.000 0.990 239 T CA -0.824 61.287 62.100 0.019 0.000 0.976 239 T CB 1.149 70.027 68.868 0.017 0.000 0.970 239 T HN 0.101 nan 8.240 nan 0.000 0.438 240 L N 0.595 121.831 121.223 0.022 0.000 3.550 240 L HA -0.095 4.245 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 -0.600 54.254 54.840 0.024 0.000 0.864 240 L CB -1.501 40.571 42.059 0.021 0.000 1.592 240 L HN 0.517 nan 8.230 nan 0.000 0.859 241 P HA 0.220 nan 4.420 nan 0.000 0.271 241 P C -0.417 176.914 177.300 0.051 0.000 1.226 241 P CA 0.178 63.303 63.100 0.042 0.000 0.765 241 P CB 0.570 32.297 31.700 0.046 0.000 0.835 242 N N 2.205 120.939 118.700 0.056 0.000 2.751 242 N HA 0.203 4.943 4.740 0.000 0.000 0.234 242 N C -1.341 174.213 175.510 0.074 0.000 1.403 242 N CA -0.463 52.624 53.050 0.061 0.000 0.747 242 N CB 0.221 38.736 38.487 0.046 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.520 119.286 118.700 0.109 0.000 2.354 243 N HA 0.354 5.095 4.740 0.000 0.000 0.287 243 N C -0.624 174.995 175.510 0.183 0.000 1.016 243 N CA -0.354 52.770 53.050 0.123 0.000 0.871 243 N CB 1.700 40.248 38.487 0.102 0.000 1.299 243 N HN 0.411 nan 8.380 nan 0.000 0.482 244 S N 0.337 116.124 115.700 0.146 0.000 2.672 244 S HA 0.577 5.047 4.470 0.000 0.000 0.276 244 S C -0.171 174.556 174.600 0.212 0.000 1.207 244 S CA -0.559 57.733 58.200 0.154 0.000 1.002 244 S CB 1.420 64.689 63.200 0.116 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.468 121.224 118.600 0.260 0.000 2.522 245 c HA 0.628 5.198 4.570 0.000 0.000 0.344 245 c C -1.407 172.879 174.090 0.327 0.000 1.104 245 c CA -0.594 55.908 56.329 0.289 0.000 1.317 245 c CB -0.238 42.494 42.510 0.370 0.000 1.896 245 c HN 0.909 nan 8.230 nan 0.000 0.443 246 Y N 3.730 124.107 120.300 0.128 0.000 2.409 246 Y HA 0.769 5.319 4.550 0.000 0.000 0.339 246 Y C -0.104 175.853 175.900 0.094 0.000 1.033 246 Y CA -0.021 58.151 58.100 0.120 0.000 1.094 246 Y CB 1.698 40.227 38.460 0.115 0.000 1.210 246 Y HN 0.617 nan 8.280 nan 0.000 0.456 247 S N 3.584 119.109 115.700 -0.292 0.000 2.543 247 S HA 0.899 5.369 4.470 0.000 0.000 0.273 247 S C -1.837 172.465 174.600 -0.497 0.000 1.152 247 S CA 0.016 58.106 58.200 -0.183 0.000 0.910 247 S CB 0.770 63.927 63.200 -0.073 0.000 1.105 247 S HN 1.278 nan 8.310 nan 0.000 0.465 248 A N 2.210 124.774 122.820 -0.427 0.000 2.604 248 A HA 0.979 5.299 4.320 0.000 0.000 0.295 248 A C -0.126 176.948 177.584 -0.849 0.000 1.067 248 A CA -0.128 51.494 52.037 -0.692 0.000 0.683 248 A CB 1.159 19.895 19.000 -0.440 0.000 1.281 248 A HN 1.594 nan 8.150 nan 0.000 0.407 249 G N -0.412 107.621 108.800 -1.279 0.000 2.606 249 G HA2 0.595 4.555 3.960 0.000 0.000 0.300 249 G HA3 0.595 4.555 3.960 0.000 0.000 0.300 249 G C -1.534 173.327 174.900 -0.064 0.000 1.360 249 G CA -0.583 44.106 45.100 -0.685 0.000 0.783 249 G HN 0.777 nan 8.290 nan 0.000 0.484 250 I N 0.600 121.386 120.570 0.359 0.000 2.460 250 I HA 0.683 4.853 4.170 0.000 0.000 0.298 250 I C 0.332 176.732 176.117 0.472 0.000 0.989 250 I CA -0.715 60.840 61.300 0.425 0.000 1.173 250 I CB 1.909 40.119 38.000 0.350 0.000 1.338 250 I HN 0.741 nan 8.210 nan 0.000 0.456 251 A N 4.683 127.765 122.820 0.436 0.000 2.572 251 A HA 0.688 5.008 4.320 0.000 0.000 0.295 251 A C -1.204 176.593 177.584 0.354 0.000 1.072 251 A CA -0.756 51.480 52.037 0.333 0.000 0.691 251 A CB 1.851 20.979 19.000 0.214 0.000 1.291 251 A HN 0.598 nan 8.150 nan 0.000 0.404 252 K N 1.391 121.934 120.400 0.239 0.000 2.248 252 K HA 0.679 4.999 4.320 0.000 0.000 0.281 252 K C -1.425 175.199 176.600 0.040 0.000 1.054 252 K CA 0.062 56.379 56.287 0.051 0.000 0.903 252 K CB 0.213 32.666 32.500 -0.078 0.000 1.077 252 K HN 0.555 nan 8.250 nan 0.000 0.474 253 L N 2.945 124.217 121.223 0.080 0.000 2.346 253 L HA 0.501 4.841 4.340 0.000 0.000 0.274 253 L C -0.296 176.571 176.870 -0.005 0.000 1.007 253 L CA -1.186 53.649 54.840 -0.008 0.000 0.818 253 L CB 1.985 43.930 42.059 -0.190 0.000 1.284 253 L HN 0.654 nan 8.230 nan 0.000 0.424 254 E N 1.369 121.529 120.200 -0.067 0.000 2.214 254 E HA 0.125 4.475 4.350 0.000 0.000 0.274 254 E C -0.592 175.939 176.600 -0.115 0.000 0.977 254 E CA -0.547 55.804 56.400 -0.082 0.000 0.827 254 E CB 1.353 30.975 29.700 -0.129 0.000 1.130 254 E HN 0.442 nan 8.360 nan 0.000 0.394 255 E N 2.316 122.465 120.200 -0.085 0.000 2.614 255 E HA 0.070 4.420 4.350 0.000 0.000 0.245 255 E C 0.244 176.761 176.600 -0.138 0.000 1.039 255 E CA 1.129 57.481 56.400 -0.079 0.000 0.948 255 E CB -0.330 29.348 29.700 -0.038 0.000 0.937 255 E HN 0.785 nan 8.360 nan 0.000 0.498 256 G N 4.262 112.985 108.800 -0.128 0.000 2.284 256 G HA2 -0.179 3.781 3.960 0.000 0.000 0.201 256 G HA3 -0.179 3.781 3.960 0.000 0.000 0.201 256 G C -0.124 174.693 174.900 -0.138 0.000 0.998 256 G CA -0.089 44.931 45.100 -0.133 0.000 0.651 256 G HN 0.605 nan 8.290 nan 0.000 0.489 257 D N 1.335 121.642 120.400 -0.155 0.000 2.360 257 D HA 0.526 5.166 4.640 0.000 0.000 0.242 257 D C 0.475 176.697 176.300 -0.131 0.000 1.184 257 D CA 0.440 54.356 54.000 -0.139 0.000 0.930 257 D CB 0.808 41.520 40.800 -0.145 0.000 1.161 257 D HN 0.535 nan 8.370 nan 0.000 0.447 258 E N 0.164 120.303 120.200 -0.102 0.000 2.266 258 E HA 0.465 4.815 4.350 0.000 0.000 0.268 258 E C -0.667 175.900 176.600 -0.056 0.000 0.879 258 E CA -0.680 55.670 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 0.178 nan 8.360 nan 0.000 0.422 259 L N 2.782 123.980 121.223 -0.041 0.000 2.317 259 L HA 0.435 4.775 4.340 0.000 0.000 0.281 259 L C -0.305 176.686 176.870 0.202 0.000 1.024 259 L CA -0.618 54.256 54.840 0.057 0.000 0.810 259 L CB 1.340 43.407 42.059 0.014 0.000 1.240 259 L HN 0.556 nan 8.230 nan 0.000 0.427 260 Q N 3.210 123.128 119.800 0.197 0.000 2.379 260 Q HA 0.621 4.961 4.340 0.000 0.000 0.278 260 Q C -1.568 174.377 176.000 -0.091 0.000 1.068 260 Q CA -0.866 55.037 55.803 0.167 0.000 0.816 260 Q CB 2.971 31.823 28.738 0.189 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.960 123.009 121.223 -0.291 0.000 2.280 261 L HA 0.876 5.216 4.340 0.000 0.000 0.287 261 L C -1.342 175.370 176.870 -0.263 0.000 1.023 261 L CA -0.520 54.053 54.840 -0.444 0.000 0.819 261 L CB 1.215 42.770 42.059 -0.840 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.406 129.032 122.820 -0.323 0.000 2.343 262 A HA 0.686 5.006 4.320 0.000 0.000 0.316 262 A C -0.755 176.675 177.584 -0.258 0.000 1.104 262 A CA -0.574 51.099 52.037 -0.607 0.000 0.768 262 A CB 1.024 19.541 19.000 -0.805 0.000 1.213 262 A HN 0.716 nan 8.150 nan 0.000 0.456 263 I N 4.216 124.644 120.570 -0.236 0.000 2.306 263 I HA 0.268 4.438 4.170 0.000 0.000 0.288 263 I C -1.891 174.267 176.117 0.067 0.000 1.036 263 I CA -1.928 59.376 61.300 0.007 0.000 1.221 263 I CB 1.800 39.834 38.000 0.055 0.000 1.385 263 I HN 0.440 nan 8.210 nan 0.000 0.472 264 P HA 0.123 nan 4.420 nan 0.000 0.235 264 P C -0.611 176.609 177.300 -0.133 0.000 1.765 264 P CA 0.113 63.194 63.100 -0.031 0.000 1.034 264 P CB -0.088 31.617 31.700 0.008 0.000 1.984 265 R N 0.828 121.273 120.500 -0.092 0.000 2.561 265 R HA 0.275 4.615 4.340 0.000 0.000 0.266 265 R C -0.439 175.837 176.300 -0.039 0.000 1.091 265 R CA -0.743 55.316 56.100 -0.069 0.000 0.927 265 R CB 1.745 32.025 30.300 -0.034 0.000 1.240 265 R HN 0.246 nan 8.270 nan 0.000 0.449 266 E N 2.158 122.335 120.200 -0.039 0.000 2.344 266 E HA -0.000 4.350 4.350 0.000 0.000 0.270 266 E C -0.019 176.585 176.600 0.006 0.000 1.021 266 E CA -0.056 56.338 56.400 -0.011 0.000 0.887 266 E CB 0.428 30.118 29.700 -0.016 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.525 120.236 118.700 0.019 0.000 2.688 267 N HA -0.218 4.522 4.740 0.000 0.000 0.258 267 N C -1.144 174.377 175.510 0.017 0.000 1.016 267 N CA 0.550 53.610 53.050 0.017 0.000 0.747 267 N CB -0.587 37.907 38.487 0.012 0.000 0.895 267 N HN 0.560 nan 8.380 nan 0.000 0.543 268 A N 1.288 124.122 122.820 0.023 0.000 2.498 268 A HA 0.123 4.443 4.320 0.000 0.000 0.239 268 A C 0.687 178.290 177.584 0.031 0.000 1.068 268 A CA 0.253 52.316 52.037 0.043 0.000 0.766 268 A CB 0.384 19.427 19.000 0.073 0.000 1.003 268 A HN 0.332 nan 8.150 nan 0.000 0.497 269 Q N 1.716 121.548 119.800 0.053 0.000 2.503 269 Q HA 0.408 4.748 4.340 0.000 0.000 0.227 269 Q C -0.148 175.865 176.000 0.023 0.000 1.109 269 Q CA 0.173 55.995 55.803 0.031 0.000 0.922 269 Q CB 0.364 29.125 28.738 0.038 0.000 1.249 269 Q HN 0.728 nan 8.270 nan 0.000 0.530 270 I N -2.413 118.129 120.570 -0.047 0.000 3.237 270 I HA 0.691 4.861 4.170 0.000 0.000 0.308 270 I C -0.084 175.967 176.117 -0.110 0.000 1.093 270 I CA -1.142 60.077 61.300 -0.135 0.000 1.001 270 I CB 2.100 39.941 38.000 -0.264 0.000 1.245 270 I HN 0.113 nan 8.210 nan 0.000 0.485 271 S N 1.253 116.874 115.700 -0.131 0.000 2.525 271 S HA 0.573 5.043 4.470 0.000 0.000 0.290 271 S C 0.011 174.559 174.600 -0.087 0.000 1.152 271 S CA -0.794 57.360 58.200 -0.078 0.000 1.072 271 S CB 0.929 64.101 63.200 -0.047 0.000 1.027 271 S HN 0.621 nan 8.310 nan 0.000 0.500 272 L N 3.204 124.392 121.223 -0.057 0.000 2.928 272 L HA 0.356 4.696 4.340 0.000 0.000 0.246 272 L C -0.344 176.529 176.870 0.005 0.000 1.239 272 L CA -0.248 54.560 54.840 -0.053 0.000 1.035 272 L CB 0.019 42.037 42.059 -0.069 0.000 1.360 272 L HN 0.526 nan 8.230 nan 0.000 0.529 273 D N 0.692 121.109 120.400 0.029 0.000 2.308 273 D HA 0.108 4.748 4.640 0.000 0.000 0.251 273 D C 1.233 177.608 176.300 0.125 0.000 1.127 273 D CA 0.109 54.149 54.000 0.066 0.000 0.876 273 D CB 2.272 43.108 40.800 0.061 0.000 1.176 273 D HN 0.168 nan 8.370 nan 0.000 0.446 274 G N 1.664 110.550 108.800 0.143 0.000 2.625 274 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 274 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 274 G C 0.803 175.855 174.900 0.253 0.000 1.132 274 G CA 0.262 45.488 45.100 0.211 0.000 0.782 274 G HN 0.495 nan 8.290 nan 0.000 0.538 275 D N -0.838 119.689 120.400 0.212 0.000 2.369 275 D HA 0.095 4.735 4.640 0.000 0.000 0.211 275 D C 1.405 177.911 176.300 0.342 0.000 1.077 275 D CA -0.107 54.021 54.000 0.213 0.000 0.842 275 D CB 0.405 41.278 40.800 0.122 0.000 0.947 275 D HN 0.159 nan 8.370 nan 0.000 0.509 276 V N -0.606 119.512 119.914 0.340 0.000 3.426 276 V HA 0.194 4.314 4.120 0.000 0.000 0.271 276 V C -0.279 175.889 176.094 0.124 0.000 1.530 276 V CA 0.753 63.206 62.300 0.256 0.000 1.021 276 V CB 0.984 32.883 31.823 0.127 0.000 0.824 276 V HN 0.129 nan 8.190 nan 0.000 0.432 277 T N 2.942 117.602 114.554 0.177 0.000 2.963 277 T HA 0.609 4.959 4.350 0.000 0.000 0.328 277 T C -0.984 173.909 174.700 0.323 0.000 1.048 277 T CA -0.185 61.935 62.100 0.034 0.000 1.033 277 T CB 0.526 69.380 68.868 -0.023 0.000 1.010 277 T HN 0.322 nan 8.240 nan 0.000 0.469 278 F N 1.165 121.279 119.950 0.274 0.000 2.664 278 F HA 0.935 5.462 4.527 0.000 0.000 0.317 278 F C -1.743 174.049 175.800 -0.014 0.000 1.108 278 F CA -2.024 56.100 58.000 0.207 0.000 0.957 278 F CB 1.396 40.508 39.000 0.187 0.000 1.365 278 F HN 0.339 nan 8.300 nan 0.000 0.475 279 F N 0.624 120.353 119.950 -0.369 0.000 2.605 279 F HA 0.819 5.346 4.527 0.000 0.000 0.320 279 F C -0.806 174.567 175.800 -0.711 0.000 1.159 279 F CA -1.062 56.518 58.000 -0.700 0.000 0.999 279 F CB 1.805 40.067 39.000 -1.230 0.000 1.258 279 F HN 1.004 nan 8.300 nan 0.000 0.464 280 G N 2.458 110.505 108.800 -1.256 0.000 2.677 280 G HA2 0.836 4.796 3.960 0.000 0.000 0.291 280 G HA3 0.836 4.796 3.960 0.000 0.000 0.291 280 G C -2.393 171.809 174.900 -1.164 0.000 1.435 280 G CA -0.374 43.974 45.100 -1.254 0.000 0.826 280 G HN 1.175 nan 8.290 nan 0.000 0.491 281 A N -0.467 122.032 122.820 -0.535 0.000 2.475 281 A HA 0.841 5.161 4.320 0.000 0.000 0.301 281 A C -1.665 176.022 177.584 0.171 0.000 1.059 281 A CA -0.628 51.319 52.037 -0.150 0.000 0.710 281 A CB 2.082 20.937 19.000 -0.242 0.000 1.288 281 A HN 1.769 nan 8.150 nan 0.000 0.408 282 L N 0.942 122.394 121.223 0.382 0.000 2.385 282 L HA 0.640 4.980 4.340 0.000 0.000 0.273 282 L C -0.313 176.750 176.870 0.322 0.000 0.990 282 L CA -0.367 54.692 54.840 0.364 0.000 0.821 282 L CB 1.772 44.078 42.059 0.412 0.000 1.279 282 L HN 0.696 nan 8.230 nan 0.000 0.412 283 K N 5.221 125.696 120.400 0.125 0.000 2.276 283 K HA 0.494 4.814 4.320 0.000 0.000 0.285 283 K C -0.989 175.509 176.600 -0.169 0.000 1.062 283 K CA -0.471 55.626 56.287 -0.316 0.000 0.918 283 K CB 0.543 32.768 32.500 -0.458 0.000 1.055 283 K HN 0.750 nan 8.250 nan 0.000 0.477 284 L N 5.184 126.309 121.223 -0.163 0.000 2.436 284 L HA 0.219 4.559 4.340 0.000 0.000 0.265 284 L C 0.639 177.468 176.870 -0.069 0.000 1.168 284 L CA -0.653 54.156 54.840 -0.052 0.000 0.815 284 L CB 0.455 42.523 42.059 0.016 0.000 1.109 284 L HN 0.592 nan 8.230 nan 0.000 0.462 285 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 54.824 54.840 -0.027 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