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_T DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.095 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.531 118.087 114.554 0.004 0.000 2.893 143 T HA 0.488 4.838 4.350 0.000 0.000 0.291 143 T C -0.692 174.015 174.700 0.011 0.000 1.028 143 T CA -0.523 61.583 62.100 0.010 0.000 0.995 143 T CB 2.395 71.274 68.868 0.019 0.000 1.051 143 T HN 0.687 nan 8.240 nan 0.000 0.470 144 Q N 2.417 122.228 119.800 0.019 0.000 2.421 144 Q HA 0.226 4.566 4.340 0.000 0.000 0.242 144 Q C -0.688 175.346 176.000 0.056 0.000 1.024 144 Q CA -0.681 55.136 55.803 0.022 0.000 0.891 144 Q CB 0.604 29.357 28.738 0.025 0.000 1.222 144 Q HN 0.518 nan 8.270 nan 0.000 0.483 145 D N 1.735 122.166 120.400 0.051 0.000 2.368 145 D HA 0.237 4.877 4.640 0.000 0.000 0.240 145 D C -0.094 176.280 176.300 0.123 0.000 1.169 145 D CA 0.059 54.111 54.000 0.086 0.000 0.906 145 D CB 0.796 41.643 40.800 0.078 0.000 1.187 145 D HN 0.603 nan 8.370 nan 0.000 0.435 146 C N -0.087 119.291 119.300 0.129 0.000 3.289 146 C HA 0.750 5.210 4.460 0.000 0.000 0.354 146 C C -1.204 173.724 174.990 -0.103 0.000 1.201 146 C CA -1.177 57.904 59.018 0.105 0.000 1.199 146 C CB 0.045 27.917 27.740 0.221 0.000 1.511 146 C HN 0.688 nan 8.230 nan 0.000 0.506 147 L N 1.387 122.448 121.223 -0.269 0.000 2.422 147 L HA 0.800 5.140 4.340 0.000 0.000 0.264 147 L C -0.960 175.534 176.870 -0.627 0.000 0.984 147 L CA -0.082 54.428 54.840 -0.550 0.000 0.819 147 L CB 2.018 43.861 42.059 -0.360 0.000 1.330 147 L HN 1.035 nan 8.230 nan 0.000 0.410 148 Q N 3.738 123.053 119.800 -0.809 0.000 2.372 148 Q HA 0.690 5.030 4.340 0.000 0.000 0.273 148 Q C -2.084 173.721 176.000 -0.326 0.000 1.078 148 Q CA -0.709 54.806 55.803 -0.479 0.000 0.806 148 Q CB 2.368 30.969 28.738 -0.229 0.000 1.332 148 Q HN 0.725 nan 8.270 nan 0.000 0.435 149 L N 4.504 125.558 121.223 -0.282 0.000 2.354 149 L HA 0.700 5.040 4.340 0.000 0.000 0.269 149 L C -0.420 176.501 176.870 0.086 0.000 1.005 149 L CA -1.075 53.675 54.840 -0.149 0.000 0.819 149 L CB 1.955 43.775 42.059 -0.398 0.000 1.311 149 L HN 0.672 nan 8.230 nan 0.000 0.423 150 I N -0.846 119.922 120.570 0.330 0.000 2.828 150 I HA 0.810 4.980 4.170 0.000 0.000 0.302 150 I C 0.010 176.461 176.117 0.557 0.000 1.101 150 I CA -1.000 60.584 61.300 0.473 0.000 1.031 150 I CB 2.071 40.250 38.000 0.299 0.000 1.231 150 I HN 0.623 nan 8.210 nan 0.000 0.427 151 A N 2.559 125.646 122.820 0.444 0.000 2.540 151 A HA 0.103 4.423 4.320 0.000 0.000 0.239 151 A C -0.266 177.368 177.584 0.083 0.000 1.061 151 A CA 0.282 52.385 52.037 0.110 0.000 0.758 151 A CB -0.123 18.867 19.000 -0.017 0.000 0.991 151 A HN 0.809 nan 8.150 nan 0.000 0.502 152 D N 1.667 122.069 120.400 0.002 0.000 2.467 152 D HA 0.290 4.930 4.640 0.000 0.000 0.220 152 D C 1.218 177.508 176.300 -0.017 0.000 1.103 152 D CA 0.328 54.338 54.000 0.017 0.000 0.886 152 D CB 0.315 41.126 40.800 0.019 0.000 1.025 152 D HN 0.381 nan 8.370 nan 0.000 0.514 153 S N 2.646 118.345 115.700 -0.001 0.000 2.537 153 S HA -0.123 4.347 4.470 0.000 0.000 0.240 153 S C 1.130 175.725 174.600 -0.010 0.000 0.981 153 S CA 0.420 58.614 58.200 -0.010 0.000 0.948 153 S CB -0.005 63.197 63.200 0.005 0.000 0.759 153 S HN 0.467 nan 8.310 nan 0.000 0.531 154 E N 1.064 121.262 120.200 -0.004 0.000 2.479 154 E HA 0.186 4.536 4.350 0.000 0.000 0.193 154 E C -0.117 176.477 176.600 -0.011 0.000 1.049 154 E CA 0.266 56.664 56.400 -0.003 0.000 0.870 154 E CB 0.390 30.094 29.700 0.006 0.000 0.944 154 E HN 0.445 nan 8.360 nan 0.000 0.492 155 T N 2.166 116.707 114.554 -0.023 0.000 2.907 155 T HA 0.402 4.752 4.350 0.000 0.000 0.292 155 T C -2.579 172.095 174.700 -0.043 0.000 1.043 155 T CA -1.347 60.734 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 -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.271 nan 4.420 nan 0.000 0.284 156 P C -0.188 177.081 177.300 -0.052 0.000 1.258 156 P CA -0.474 62.603 63.100 -0.039 0.000 0.824 156 P CB 0.318 32.003 31.700 -0.025 0.000 1.038 157 T N -0.225 114.296 114.554 -0.055 0.000 2.946 157 T HA 0.187 4.537 4.350 0.000 0.000 0.311 157 T C 0.697 175.384 174.700 -0.021 0.000 1.063 157 T CA -0.341 61.723 62.100 -0.060 0.000 1.139 157 T CB -0.281 68.556 68.868 -0.052 0.000 0.994 157 T HN 0.211 nan 8.240 nan 0.000 0.547 158 I N 2.940 123.510 120.570 0.000 0.000 2.371 158 I HA 0.164 4.334 4.170 0.000 0.000 0.290 158 I C 0.540 176.724 176.117 0.112 0.000 1.028 158 I CA -0.644 60.676 61.300 0.034 0.000 1.345 158 I CB 0.869 38.878 38.000 0.014 0.000 1.407 158 I HN 0.528 nan 8.210 nan 0.000 0.501 159 Q N 6.928 126.776 119.800 0.078 0.000 2.290 159 Q HA 0.382 4.722 4.340 0.000 0.000 0.259 159 Q C -0.577 175.489 176.000 0.111 0.000 0.941 159 Q CA -0.361 55.507 55.803 0.108 0.000 0.912 159 Q CB 2.123 30.897 28.738 0.060 0.000 1.244 159 Q HN 0.519 nan 8.270 nan 0.000 0.441 160 K N 0.862 121.378 120.400 0.194 0.000 3.278 160 K HA 0.279 4.599 4.320 0.000 0.000 0.200 160 K C -0.295 176.427 176.600 0.203 0.000 1.107 160 K CA -0.268 56.118 56.287 0.165 0.000 0.923 160 K CB 1.042 33.624 32.500 0.136 0.000 0.787 160 K HN 0.930 nan 8.250 nan 0.000 0.481 161 G N 1.015 109.894 108.800 0.132 0.000 3.106 161 G HA2 -0.284 3.676 3.960 0.000 0.000 0.352 161 G HA3 -0.284 3.676 3.960 0.000 0.000 0.352 161 G C 0.373 175.317 174.900 0.073 0.000 0.563 161 G CA 0.395 45.547 45.100 0.087 0.000 0.945 161 G HN 0.360 nan 8.290 nan 0.000 0.470 162 S N 0.205 115.886 115.700 -0.032 0.000 1.811 162 S HA -0.260 4.210 4.470 0.000 0.000 0.234 162 S C 0.798 175.214 174.600 -0.305 0.000 0.947 162 S CA 2.063 60.131 58.200 -0.220 0.000 1.485 162 S CB -1.250 61.729 63.200 -0.368 0.000 1.892 162 S HN 1.370 nan 8.310 nan 0.000 0.542 163 Y N 1.044 121.373 120.300 0.048 0.000 2.528 163 Y HA 0.643 5.193 4.550 0.000 0.000 0.335 163 Y C 0.523 176.441 175.900 0.030 0.000 1.093 163 Y CA -0.605 57.492 58.100 -0.005 0.000 1.134 163 Y CB 1.705 40.164 38.460 -0.000 0.000 1.253 163 Y HN -0.001 nan 8.280 nan 0.000 0.478 164 T N 2.936 117.530 114.554 0.066 0.000 2.841 164 T HA 0.499 4.849 4.350 0.000 0.000 0.285 164 T C -1.276 173.342 174.700 -0.136 0.000 0.991 164 T CA -0.679 61.455 62.100 0.057 0.000 0.966 164 T CB 0.280 69.156 68.868 0.014 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.551 121.474 119.950 -0.044 0.000 2.450 165 F HA 0.574 5.101 4.527 0.000 0.000 0.332 165 F C 0.312 175.962 175.800 -0.249 0.000 1.093 165 F CA -1.149 56.782 58.000 -0.115 0.000 1.003 165 F CB 1.210 40.156 39.000 -0.089 0.000 1.151 165 F HN 0.187 nan 8.300 nan 0.000 0.474 166 V N 4.577 124.307 119.914 -0.305 0.000 2.583 166 V HA 0.252 4.372 4.120 0.000 0.000 0.287 166 V C -2.014 173.557 176.094 -0.872 0.000 1.051 166 V CA -1.627 60.258 62.300 -0.691 0.000 1.010 166 V CB 0.981 32.082 31.823 -1.203 0.000 0.988 166 V HN 0.487 nan 8.190 nan 0.000 0.478 167 P HA 0.140 nan 4.420 nan 0.000 0.284 167 P C -0.915 176.152 177.300 -0.389 0.000 1.343 167 P CA -0.355 62.522 63.100 -0.372 0.000 0.826 167 P CB 0.240 31.825 31.700 -0.192 0.000 0.956 168 W N 4.096 125.420 121.300 0.041 0.000 2.251 168 W HA 0.458 5.118 4.660 0.000 0.000 0.329 168 W C 0.124 176.664 176.519 0.035 0.000 1.234 168 W CA -0.777 56.597 57.345 0.049 0.000 1.228 168 W CB 0.802 30.307 29.460 0.075 0.000 1.135 168 W HN 0.206 nan 8.180 nan 0.000 0.576 169 L N 3.758 125.196 121.223 0.359 0.000 2.410 169 L HA 0.474 4.814 4.340 0.000 0.000 0.270 169 L C -0.996 175.977 176.870 0.173 0.000 0.983 169 L CA -1.085 53.875 54.840 0.200 0.000 0.822 169 L CB 1.339 43.491 42.059 0.155 0.000 1.285 169 L HN 0.366 nan 8.230 nan 0.000 0.409 170 L N 3.333 124.617 121.223 0.102 0.000 2.534 170 L HA 0.200 4.540 4.340 0.000 0.000 0.271 170 L C 1.202 178.112 176.870 0.066 0.000 1.178 170 L CA 1.023 55.890 54.840 0.045 0.000 0.907 170 L CB 1.022 43.091 42.059 0.017 0.000 1.164 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.166 120.897 115.700 0.051 0.000 2.371 171 S HA 0.199 4.669 4.470 0.000 0.000 0.221 171 S C 0.043 174.786 174.600 0.238 0.000 1.036 171 S CA 0.696 58.980 58.200 0.140 0.000 0.965 171 S CB -0.056 63.244 63.200 0.167 0.000 0.845 171 S HN 0.687 nan 8.310 nan 0.000 0.475 172 F N -0.203 119.753 119.950 0.010 0.000 2.725 172 F HA 0.593 5.120 4.527 0.000 0.000 0.311 172 F C -1.406 174.393 175.800 -0.001 0.000 1.121 172 F CA -1.191 56.813 58.000 0.007 0.000 0.978 172 F CB 0.851 39.857 39.000 0.009 0.000 1.274 172 F HN -0.054 nan 8.300 nan 0.000 0.440 173 K N 3.976 124.388 120.400 0.020 0.000 2.507 173 K HA 0.586 4.906 4.320 0.000 0.000 0.252 173 K C -1.707 174.974 176.600 0.136 0.000 0.943 173 K CA -0.758 55.480 56.287 -0.081 0.000 0.808 173 K CB 1.952 34.418 32.500 -0.058 0.000 1.142 173 K HN 1.021 nan 8.250 nan 0.000 0.426 174 R N 3.061 123.653 120.500 0.155 0.000 2.534 174 R HA 0.512 4.852 4.340 0.000 0.000 0.301 174 R C -0.351 176.014 176.300 0.108 0.000 0.961 174 R CA 0.475 56.693 56.100 0.197 0.000 0.871 174 R CB 1.523 32.013 30.300 0.317 0.000 1.170 174 R HN 0.956 nan 8.270 nan 0.000 0.446 175 G N 1.417 110.265 108.800 0.080 0.000 2.615 175 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 175 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 175 G C 0.043 174.969 174.900 0.043 0.000 1.339 175 G CA 0.021 45.156 45.100 0.058 0.000 0.884 175 G HN 0.766 nan 8.290 nan 0.000 0.559 176 S N -1.671 114.053 115.700 0.040 0.000 2.733 176 S HA 0.598 5.068 4.470 0.000 0.000 0.247 176 S C 1.984 176.607 174.600 0.039 0.000 1.043 176 S CA 1.096 59.315 58.200 0.031 0.000 1.066 176 S CB 0.880 64.096 63.200 0.026 0.000 1.045 176 S HN 2.115 nan 8.310 nan 0.000 0.586 177 A N 1.515 124.375 122.820 0.066 0.000 2.014 177 A HA 0.478 4.798 4.320 0.000 0.000 0.218 177 A C 0.729 178.369 177.584 0.094 0.000 1.163 177 A CA 0.572 52.677 52.037 0.113 0.000 0.652 177 A CB -0.244 18.867 19.000 0.185 0.000 0.808 177 A HN 0.544 nan 8.150 nan 0.000 0.449 178 L N -0.895 120.355 121.223 0.044 0.000 2.354 178 L HA 0.624 4.964 4.340 0.000 0.000 0.269 178 L C -0.479 176.348 176.870 -0.071 0.000 1.005 178 L CA -0.525 54.289 54.840 -0.043 0.000 0.819 178 L CB 2.149 44.165 42.059 -0.072 0.000 1.311 178 L HN 0.198 nan 8.230 nan 0.000 0.423 179 E N 0.684 120.825 120.200 -0.100 0.000 2.408 179 E HA 0.259 4.609 4.350 0.000 0.000 0.275 179 E C -1.601 174.938 176.600 -0.102 0.000 0.935 179 E CA -0.763 55.587 56.400 -0.085 0.000 0.775 179 E CB 2.945 32.612 29.700 -0.056 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.402 122.554 120.200 -0.080 0.000 2.197 180 E HA 0.222 4.572 4.350 0.000 0.000 0.281 180 E C -1.241 175.339 176.600 -0.033 0.000 0.995 180 E CA -0.289 56.073 56.400 -0.064 0.000 0.808 180 E CB 1.126 30.801 29.700 -0.042 0.000 1.093 180 E HN 0.281 nan 8.360 nan 0.000 0.394 181 K N 4.369 124.756 120.400 -0.022 0.000 2.637 181 K HA 0.098 4.418 4.320 0.000 0.000 0.248 181 K C -1.049 175.553 176.600 0.002 0.000 0.971 181 K CA -0.286 55.992 56.287 -0.014 0.000 0.858 181 K CB 0.763 33.245 32.500 -0.029 0.000 1.170 181 K HN 0.651 nan 8.250 nan 0.000 0.443 182 E N 3.220 123.424 120.200 0.007 0.000 2.228 182 E HA -0.355 3.995 4.350 0.000 0.000 0.213 182 E C -0.456 176.165 176.600 0.034 0.000 1.282 182 E CA 0.722 57.126 56.400 0.007 0.000 0.707 182 E CB -1.107 28.581 29.700 -0.019 0.000 1.150 182 E HN 0.895 nan 8.360 nan 0.000 0.362 183 N N -0.664 118.089 118.700 0.089 0.000 2.741 183 N HA -0.208 4.532 4.740 0.000 0.000 0.251 183 N C -0.722 174.953 175.510 0.275 0.000 1.112 183 N CA 1.772 54.945 53.050 0.205 0.000 0.750 183 N CB -0.170 38.406 38.487 0.149 0.000 1.119 183 N HN 0.353 nan 8.380 nan 0.000 0.561 184 K N 0.059 120.546 120.400 0.145 0.000 2.444 184 K HA 0.569 4.889 4.320 0.000 0.000 0.252 184 K C -0.270 176.337 176.600 0.012 0.000 0.993 184 K CA -0.687 55.676 56.287 0.126 0.000 0.847 184 K CB 1.686 34.228 32.500 0.071 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.581 123.122 120.570 -0.048 0.000 2.315 185 I HA 0.178 4.348 4.170 0.000 0.000 0.291 185 I C -0.769 175.251 176.117 -0.161 0.000 1.006 185 I CA -0.835 60.350 61.300 -0.191 0.000 1.265 185 I CB 0.946 38.711 38.000 -0.393 0.000 1.387 185 I HN 0.253 nan 8.210 nan 0.000 0.475 186 L N 8.575 129.709 121.223 -0.149 0.000 2.282 186 L HA 0.455 4.795 4.340 0.000 0.000 0.288 186 L C -0.398 176.374 176.870 -0.164 0.000 1.033 186 L CA -0.271 54.489 54.840 -0.134 0.000 0.807 186 L CB 1.513 43.518 42.059 -0.090 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.314 126.114 119.914 -0.191 0.000 2.530 187 V HA 0.333 4.453 4.120 0.000 0.000 0.282 187 V C 0.760 176.796 176.094 -0.097 0.000 1.048 187 V CA -0.397 61.781 62.300 -0.203 0.000 0.997 187 V CB 1.007 32.662 31.823 -0.280 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.733 123.113 120.400 -0.034 0.000 2.402 188 K HA 0.375 4.695 4.320 0.000 0.000 0.204 188 K C 0.010 176.627 176.600 0.029 0.000 1.056 188 K CA 0.105 56.388 56.287 -0.007 0.000 1.069 188 K CB 1.193 33.692 32.500 -0.002 0.000 0.888 188 K HN 0.698 nan 8.250 nan 0.000 0.546 189 E N 0.928 121.176 120.200 0.081 0.000 2.287 189 E HA 0.179 4.529 4.350 0.000 0.000 0.274 189 E C -1.234 175.459 176.600 0.155 0.000 0.896 189 E CA -0.240 56.220 56.400 0.099 0.000 0.788 189 E CB 1.901 31.663 29.700 0.102 0.000 1.244 189 E HN -0.144 nan 8.360 nan 0.000 0.408 190 T N 1.533 116.137 114.554 0.082 0.000 2.946 190 T HA 0.463 4.813 4.350 0.000 0.000 0.311 190 T C 0.340 175.084 174.700 0.074 0.000 1.063 190 T CA 0.492 62.639 62.100 0.078 0.000 1.139 190 T CB 0.821 69.698 68.868 0.015 0.000 0.994 190 T HN 0.717 nan 8.240 nan 0.000 0.547 191 G N 1.093 109.941 108.800 0.081 0.000 2.317 191 G HA2 0.372 4.332 3.960 0.000 0.000 0.293 191 G HA3 0.372 4.332 3.960 0.000 0.000 0.293 191 G C -2.248 172.558 174.900 -0.157 0.000 1.287 191 G CA -0.977 44.056 45.100 -0.112 0.000 0.850 191 G HN 0.488 nan 8.290 nan 0.000 0.515 192 Y N -0.121 120.124 120.300 -0.092 0.000 2.326 192 Y HA 0.735 5.285 4.550 0.000 0.000 0.337 192 Y C -0.139 175.682 175.900 -0.132 0.000 1.023 192 Y CA -0.269 57.846 58.100 0.025 0.000 1.143 192 Y CB 1.331 39.804 38.460 0.022 0.000 1.183 192 Y HN 0.369 nan 8.280 nan 0.000 0.485 193 F N 2.764 122.864 119.950 0.251 0.000 2.579 193 F HA 0.424 4.951 4.527 0.000 0.000 0.324 193 F C -0.846 175.126 175.800 0.286 0.000 1.058 193 F CA -1.511 56.618 58.000 0.215 0.000 0.944 193 F CB 1.311 40.379 39.000 0.113 0.000 1.245 193 F HN 0.259 nan 8.300 nan 0.000 0.477 194 F N 4.047 124.190 119.950 0.322 0.000 2.332 194 F HA 0.662 5.189 4.527 0.000 0.000 0.368 194 F C -0.875 175.087 175.800 0.270 0.000 1.110 194 F CA -1.009 57.140 58.000 0.248 0.000 1.087 194 F CB 0.160 39.272 39.000 0.187 0.000 1.235 194 F HN 0.236 nan 8.300 nan 0.000 0.470 195 I N 7.526 127.926 120.570 -0.284 0.000 2.437 195 I HA 0.379 4.549 4.170 0.000 0.000 0.298 195 I C -1.086 174.726 176.117 -0.508 0.000 0.984 195 I CA -1.060 60.072 61.300 -0.280 0.000 1.214 195 I CB 1.429 39.424 38.000 -0.008 0.000 1.365 195 I HN 0.594 nan 8.210 nan 0.000 0.469 196 Y N 2.668 122.730 120.300 -0.396 0.000 2.544 196 Y HA 0.913 5.463 4.550 0.000 0.000 0.342 196 Y C -0.542 175.273 175.900 -0.142 0.000 1.062 196 Y CA -1.212 56.640 58.100 -0.413 0.000 1.023 196 Y CB 1.792 40.058 38.460 -0.323 0.000 1.308 196 Y HN 0.626 nan 8.280 nan 0.000 0.457 197 G N 1.825 110.486 108.800 -0.232 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 -2.570 172.122 174.900 -0.346 0.000 1.431 197 G CA -0.952 44.031 45.100 -0.195 0.000 1.042 197 G HN 0.891 nan 8.290 nan 0.000 0.542 198 Q N 0.820 120.285 119.800 -0.559 0.000 2.331 198 Q HA 0.730 5.070 4.340 0.000 0.000 0.272 198 Q C -1.768 173.942 176.000 -0.484 0.000 1.062 198 Q CA -0.723 54.803 55.803 -0.462 0.000 0.806 198 Q CB 2.915 31.338 28.738 -0.525 0.000 1.312 198 Q HN 0.479 nan 8.270 nan 0.000 0.431 199 V N 3.412 123.149 119.914 -0.295 0.000 2.789 199 V HA 0.449 4.569 4.120 0.000 0.000 0.311 199 V C -1.179 174.705 176.094 -0.351 0.000 1.073 199 V CA -0.912 61.144 62.300 -0.406 0.000 0.921 199 V CB 1.856 33.290 31.823 -0.649 0.000 1.009 199 V HN 0.775 nan 8.190 nan 0.000 0.426 200 L N 4.953 125.966 121.223 -0.350 0.000 2.262 200 L HA 0.570 4.910 4.340 0.000 0.000 0.288 200 L C -1.075 175.612 176.870 -0.305 0.000 1.035 200 L CA -0.035 54.688 54.840 -0.196 0.000 0.820 200 L CB 0.320 42.337 42.059 -0.068 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.520 122.827 120.300 0.012 0.000 2.313 201 Y HA 0.424 4.974 4.550 0.000 0.000 0.332 201 Y C 1.355 177.255 175.900 0.001 0.000 1.071 201 Y CA -0.030 58.070 58.100 0.000 0.000 1.169 201 Y CB 1.506 39.964 38.460 -0.004 0.000 1.192 201 Y HN 0.672 nan 8.280 nan 0.000 0.487 202 T N -2.365 112.264 114.554 0.126 0.000 3.288 202 T HA 0.123 4.473 4.350 0.000 0.000 0.293 202 T C -0.346 174.398 174.700 0.074 0.000 1.008 202 T CA -0.551 61.595 62.100 0.077 0.000 0.929 202 T CB -0.150 68.740 68.868 0.037 0.000 1.152 202 T HN 0.513 nan 8.240 nan 0.000 0.517 203 D N 1.287 121.750 120.400 0.105 0.000 2.255 203 D HA 0.300 4.940 4.640 0.000 0.000 0.249 203 D C 0.733 177.060 176.300 0.044 0.000 1.078 203 D CA -0.361 53.682 54.000 0.071 0.000 0.896 203 D CB 1.966 42.817 40.800 0.085 0.000 1.194 203 D HN 0.035 nan 8.370 nan 0.000 0.429 204 K N 0.643 121.064 120.400 0.035 0.000 2.365 204 K HA 0.045 4.365 4.320 0.000 0.000 0.197 204 K C 0.339 176.961 176.600 0.037 0.000 1.042 204 K CA 0.231 56.537 56.287 0.032 0.000 0.987 204 K CB -0.031 32.487 32.500 0.030 0.000 0.779 204 K HN 0.349 nan 8.250 nan 0.000 0.484 205 T N 1.047 115.620 114.554 0.032 0.000 2.934 205 T HA -0.132 4.218 4.350 0.000 0.000 0.321 205 T C 0.927 175.659 174.700 0.053 0.000 1.080 205 T CA 0.618 62.753 62.100 0.058 0.000 1.132 205 T CB 0.154 69.034 68.868 0.020 0.000 1.039 205 T HN 0.402 nan 8.240 nan 0.000 0.543 206 Y N 1.405 121.681 120.300 -0.039 0.000 2.241 206 Y HA 0.162 4.712 4.550 0.000 0.000 0.286 206 Y C 0.643 176.509 175.900 -0.057 0.000 1.166 206 Y CA 0.530 58.606 58.100 -0.040 0.000 1.203 206 Y CB 0.066 38.505 38.460 -0.036 0.000 0.977 206 Y HN 0.603 nan 8.280 nan 0.000 0.529 207 A N 1.416 123.694 122.820 -0.902 0.000 2.437 207 A HA 0.655 4.975 4.320 0.000 0.000 0.293 207 A C -0.924 176.321 177.584 -0.564 0.000 1.038 207 A CA -0.926 50.622 52.037 -0.816 0.000 0.708 207 A CB 1.093 19.381 19.000 -1.187 0.000 1.251 207 A HN 0.204 nan 8.150 nan 0.000 0.409 208 M N 0.907 120.202 119.600 -0.508 0.000 2.777 208 M HA 0.898 5.378 4.480 0.000 0.000 0.307 208 M C 0.490 176.306 176.300 -0.806 0.000 1.228 208 M CA -0.084 54.809 55.300 -0.679 0.000 0.871 208 M CB 1.677 33.759 32.600 -0.863 0.000 1.721 208 M HN 1.646 nan 8.290 nan 0.000 0.487 209 G N 0.133 108.348 108.800 -0.975 0.000 2.337 209 G HA2 0.438 4.398 3.960 0.000 0.000 0.298 209 G HA3 0.438 4.398 3.960 0.000 0.000 0.298 209 G C -1.993 172.861 174.900 -0.077 0.000 1.335 209 G CA -0.784 44.008 45.100 -0.513 0.000 0.875 209 G HN 1.101 nan 8.290 nan 0.000 0.579 210 H N -2.086 116.998 119.070 0.024 0.000 2.960 210 H HA 0.841 5.397 4.556 0.000 0.000 0.338 210 H C -0.923 174.388 175.328 -0.030 0.000 1.261 210 H CA -1.307 54.750 56.048 0.015 0.000 1.136 210 H CB 1.566 31.352 29.762 0.040 0.000 1.875 210 H HN 0.559 nan 8.280 nan 0.000 0.550 211 L N 1.425 122.686 121.223 0.063 0.000 2.362 211 L HA 0.476 4.816 4.340 0.000 0.000 0.275 211 L C -0.744 176.130 176.870 0.007 0.000 0.998 211 L CA -0.845 53.999 54.840 0.008 0.000 0.820 211 L CB 2.085 44.131 42.059 -0.022 0.000 1.270 211 L HN 0.526 nan 8.230 nan 0.000 0.415 212 I N 3.242 123.840 120.570 0.048 0.000 2.306 212 I HA 0.254 4.424 4.170 0.000 0.000 0.288 212 I C -0.139 175.988 176.117 0.016 0.000 1.036 212 I CA -0.154 61.173 61.300 0.044 0.000 1.221 212 I CB 1.012 39.145 38.000 0.222 0.000 1.385 212 I HN 0.650 nan 8.210 nan 0.000 0.472 213 Q N 5.921 125.712 119.800 -0.015 0.000 2.248 213 Q HA 0.597 4.937 4.340 0.000 0.000 0.263 213 Q C -0.423 175.569 176.000 -0.014 0.000 1.007 213 Q CA -0.976 54.807 55.803 -0.034 0.000 0.877 213 Q CB 2.718 31.426 28.738 -0.050 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.092 121.566 120.500 -0.042 0.000 2.480 214 R HA 0.312 4.652 4.340 0.000 0.000 0.306 214 R C -1.187 175.087 176.300 -0.043 0.000 0.958 214 R CA -0.563 55.510 56.100 -0.045 0.000 0.861 214 R CB 0.920 31.182 30.300 -0.064 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.416 124.789 120.400 -0.044 0.000 2.300 215 K HA 0.200 4.520 4.320 0.000 0.000 0.264 215 K C -0.617 175.951 176.600 -0.054 0.000 1.083 215 K CA -0.482 55.779 56.287 -0.043 0.000 0.958 215 K CB 1.399 33.875 32.500 -0.040 0.000 1.318 215 K HN 0.392 nan 8.250 nan 0.000 0.448 216 K N 1.149 121.523 120.400 -0.044 0.000 2.489 216 K HA -0.058 4.262 4.320 0.000 0.000 0.278 216 K C 1.023 177.590 176.600 -0.057 0.000 1.000 216 K CA -0.190 56.070 56.287 -0.045 0.000 1.012 216 K CB 0.998 33.494 32.500 -0.006 0.000 0.903 216 K HN 0.247 nan 8.250 nan 0.000 0.485 217 V N 3.641 123.494 119.914 -0.101 0.000 2.878 217 V HA -0.063 4.057 4.120 0.000 0.000 0.250 217 V C 0.098 176.192 176.094 0.001 0.000 1.075 217 V CA 0.940 63.176 62.300 -0.106 0.000 1.096 217 V CB -0.176 31.518 31.823 -0.216 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.453 118.564 119.070 -0.088 0.000 2.504 218 H HA 0.616 5.172 4.556 0.000 0.000 0.322 218 H C -0.993 174.209 175.328 -0.211 0.000 1.055 218 H CA -0.762 55.181 56.048 -0.174 0.000 1.231 218 H CB 1.667 31.388 29.762 -0.069 0.000 1.417 218 H HN 0.170 nan 8.280 nan 0.000 0.472 219 V N 4.953 124.696 119.914 -0.285 0.000 2.638 219 V HA 0.305 4.425 4.120 0.000 0.000 0.306 219 V C -0.830 174.979 176.094 -0.475 0.000 1.052 219 V CA -0.818 61.347 62.300 -0.225 0.000 0.885 219 V CB 1.403 33.161 31.823 -0.107 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.919 121.874 119.950 0.009 0.000 2.532 220 F HA 0.783 5.310 4.527 0.000 0.000 0.321 220 F C 1.179 176.979 175.800 -0.001 0.000 1.089 220 F CA 0.407 58.405 58.000 -0.003 0.000 0.926 220 F CB 1.832 40.828 39.000 -0.006 0.000 1.168 220 F HN 0.841 nan 8.300 nan 0.000 0.459 221 G N 2.322 111.224 108.800 0.169 0.000 2.672 221 G HA2 -0.394 3.566 3.960 0.000 0.000 0.324 221 G HA3 -0.394 3.566 3.960 0.000 0.000 0.324 221 G C 0.572 175.511 174.900 0.065 0.000 1.286 221 G CA 0.789 45.948 45.100 0.098 0.000 1.004 221 G HN 0.895 nan 8.290 nan 0.000 0.548 222 D N 1.637 122.071 120.400 0.058 0.000 2.352 222 D HA 0.156 4.796 4.640 0.000 0.000 0.236 222 D C 0.723 177.049 176.300 0.044 0.000 1.148 222 D CA 0.501 54.525 54.000 0.040 0.000 0.844 222 D CB -0.309 40.510 40.800 0.031 0.000 0.933 222 D HN 0.675 nan 8.370 nan 0.000 0.507 223 E N 0.187 120.426 120.200 0.064 0.000 2.418 223 E HA 0.177 4.527 4.350 0.000 0.000 0.261 223 E C -0.089 176.534 176.600 0.038 0.000 1.070 223 E CA -0.210 56.229 56.400 0.064 0.000 0.931 223 E CB 1.085 30.849 29.700 0.106 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 2.019 123.260 121.223 0.030 0.000 2.292 224 L HA 0.066 4.406 4.340 0.000 0.000 0.284 224 L C 1.462 178.339 176.870 0.011 0.000 1.065 224 L CA -0.185 54.665 54.840 0.017 0.000 0.806 224 L CB 1.416 43.482 42.059 0.013 0.000 1.175 224 L HN 0.616 nan 8.230 nan 0.000 0.431 225 S N 2.722 118.423 115.700 0.001 0.000 2.453 225 S HA -0.016 4.454 4.470 0.000 0.000 0.231 225 S C 0.315 174.907 174.600 -0.014 0.000 1.005 225 S CA 0.152 58.348 58.200 -0.008 0.000 0.949 225 S CB -0.059 63.131 63.200 -0.016 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.254 123.469 121.223 -0.013 0.000 2.298 226 L HA 0.631 4.971 4.340 0.000 0.000 0.284 226 L C -1.135 175.721 176.870 -0.024 0.000 1.013 226 L CA -0.549 54.278 54.840 -0.022 0.000 0.824 226 L CB 1.761 43.807 42.059 -0.022 0.000 1.221 226 L HN 0.020 nan 8.230 nan 0.000 0.418 227 V N 3.408 123.299 119.914 -0.037 0.000 2.555 227 V HA 0.487 4.607 4.120 0.000 0.000 0.302 227 V C -0.005 176.044 176.094 -0.075 0.000 1.038 227 V CA -0.610 61.660 62.300 -0.050 0.000 0.887 227 V CB 2.106 33.896 31.823 -0.055 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.123 120.629 114.554 -0.081 0.000 2.727 228 T HA 0.393 4.743 4.350 0.000 0.000 0.298 228 T C 1.188 175.772 174.700 -0.194 0.000 0.942 228 T CA -0.192 61.847 62.100 -0.101 0.000 0.997 228 T CB 0.759 69.589 68.868 -0.064 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.336 123.376 121.223 -0.306 0.000 2.068 229 L HA 0.264 4.604 4.340 0.000 0.000 0.204 229 L C -0.136 176.127 176.870 -1.012 0.000 1.076 229 L CA 1.147 55.542 54.840 -0.742 0.000 0.753 229 L CB 0.027 41.534 42.059 -0.920 0.000 0.910 229 L HN 0.531 nan 8.230 nan 0.000 0.439 230 F N -1.017 118.924 119.950 -0.015 0.000 2.619 230 F HA 0.494 5.021 4.527 0.000 0.000 0.308 230 F C -0.257 175.509 175.800 -0.057 0.000 1.097 230 F CA -1.026 56.958 58.000 -0.027 0.000 0.953 230 F CB 1.458 40.441 39.000 -0.029 0.000 1.287 230 F HN -0.146 nan 8.300 nan 0.000 0.446 231 R N 0.966 121.526 120.500 0.101 0.000 2.574 231 R HA 0.809 5.149 4.340 0.000 0.000 0.288 231 R C -1.972 174.263 176.300 -0.109 0.000 1.004 231 R CA -0.507 55.569 56.100 -0.040 0.000 0.895 231 R CB 1.428 31.698 30.300 -0.051 0.000 1.191 231 R HN 0.799 nan 8.270 nan 0.000 0.444 232 c N 4.758 123.177 118.600 -0.302 0.000 2.358 232 c HA 0.787 5.357 4.570 0.000 0.000 0.342 232 c C -0.098 173.817 174.090 -0.290 0.000 1.234 232 c CA -0.504 55.641 56.329 -0.307 0.000 1.969 232 c CB 0.345 42.543 42.510 -0.520 0.000 2.346 232 c HN 0.913 nan 8.230 nan 0.000 0.525 233 I N 4.976 125.433 120.570 -0.188 0.000 2.680 233 I HA 0.411 4.581 4.170 0.000 0.000 0.291 233 I C -1.765 174.251 176.117 -0.169 0.000 1.244 233 I CA -0.149 61.022 61.300 -0.214 0.000 1.042 233 I CB 1.779 39.665 38.000 -0.189 0.000 1.277 233 I HN 0.572 nan 8.210 nan 0.000 0.423 234 Q N 5.591 125.258 119.800 -0.222 0.000 2.347 234 Q HA 0.436 4.776 4.340 0.000 0.000 0.271 234 Q C -1.296 174.588 176.000 -0.193 0.000 1.064 234 Q CA -0.862 54.849 55.803 -0.155 0.000 0.800 234 Q CB 2.662 31.347 28.738 -0.088 0.000 1.304 234 Q HN 0.614 nan 8.270 nan 0.000 0.438 235 N N 2.308 120.930 118.700 -0.131 0.000 2.513 235 N HA 0.281 5.021 4.740 0.000 0.000 0.268 235 N C -0.309 175.153 175.510 -0.081 0.000 1.180 235 N CA 0.238 53.214 53.050 -0.123 0.000 0.948 235 N CB 0.707 39.162 38.487 -0.053 0.000 1.083 235 N HN 0.393 nan 8.380 nan 0.000 0.455 236 M N 2.360 121.914 119.600 -0.077 0.000 2.578 236 M HA 0.507 4.987 4.480 0.000 0.000 0.321 236 M C -1.983 174.320 176.300 0.005 0.000 1.182 236 M CA -1.956 53.327 55.300 -0.030 0.000 0.965 236 M CB 1.098 33.676 32.600 -0.037 0.000 1.694 236 M HN 0.300 nan 8.290 nan 0.000 0.461 237 P HA 0.373 nan 4.420 nan 0.000 0.297 237 P C -0.426 176.890 177.300 0.027 0.000 1.307 237 P CA -0.241 62.873 63.100 0.023 0.000 0.773 237 P CB 1.359 33.071 31.700 0.021 0.000 1.265 238 E N -1.222 118.994 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 0.000 0.000 0.196 238 E C -0.168 176.445 176.600 0.022 0.000 1.033 238 E CA 0.423 56.838 56.400 0.025 0.000 0.886 238 E CB 0.261 29.975 29.700 0.023 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.081 113.485 114.554 0.021 0.000 2.881 239 T HA 0.461 4.811 4.350 0.000 0.000 0.291 239 T C 0.059 174.771 174.700 0.021 0.000 0.990 239 T CA -0.820 61.291 62.100 0.019 0.000 0.976 239 T CB 1.140 70.018 68.868 0.016 0.000 0.970 239 T HN 0.101 nan 8.240 nan 0.000 0.438 240 L N 0.625 121.861 121.223 0.022 0.000 3.573 240 L HA -0.093 4.247 4.340 0.000 0.000 0.578 240 L C -2.448 174.439 176.870 0.029 0.000 1.299 240 L CA -0.608 54.246 54.840 0.024 0.000 0.914 240 L CB -1.489 40.582 42.059 0.021 0.000 1.563 240 L HN 0.518 nan 8.230 nan 0.000 0.860 241 P HA 0.229 nan 4.420 nan 0.000 0.271 241 P C -0.447 176.884 177.300 0.051 0.000 1.233 241 P CA 0.168 63.293 63.100 0.042 0.000 0.764 241 P CB 0.581 32.309 31.700 0.046 0.000 0.825 242 N N 2.291 121.024 118.700 0.056 0.000 2.751 242 N HA 0.216 4.956 4.740 0.000 0.000 0.234 242 N C -1.345 174.209 175.510 0.074 0.000 1.403 242 N CA -0.477 52.610 53.050 0.061 0.000 0.747 242 N CB 0.270 38.784 38.487 0.046 0.000 1.326 242 N HN 0.189 nan 8.380 nan 0.000 0.532 243 N N 0.494 119.259 118.700 0.108 0.000 2.354 243 N HA 0.365 5.105 4.740 0.000 0.000 0.287 243 N C -0.668 174.949 175.510 0.179 0.000 1.016 243 N CA -0.373 52.750 53.050 0.122 0.000 0.871 243 N CB 1.719 40.268 38.487 0.104 0.000 1.299 243 N HN 0.421 nan 8.380 nan 0.000 0.482 244 S N 0.271 116.057 115.700 0.144 0.000 2.672 244 S HA 0.601 5.071 4.470 0.000 0.000 0.276 244 S C -0.188 174.537 174.600 0.209 0.000 1.207 244 S CA -0.569 57.721 58.200 0.150 0.000 1.002 244 S CB 1.477 64.745 63.200 0.113 0.000 0.998 244 S HN 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.267 121.018 118.600 0.253 0.000 2.505 245 c HA 0.656 5.227 4.570 0.000 0.000 0.342 245 c C -1.455 172.829 174.090 0.324 0.000 1.121 245 c CA -0.577 55.925 56.329 0.289 0.000 1.306 245 c CB -0.102 42.637 42.510 0.380 0.000 1.897 245 c HN 0.907 nan 8.230 nan 0.000 0.446 246 Y N 3.752 124.128 120.300 0.126 0.000 2.429 246 Y HA 0.777 5.327 4.550 0.000 0.000 0.342 246 Y C -0.163 175.791 175.900 0.091 0.000 1.004 246 Y CA -0.076 58.094 58.100 0.115 0.000 1.075 246 Y CB 1.763 40.288 38.460 0.109 0.000 1.214 246 Y HN 0.629 nan 8.280 nan 0.000 0.455 247 S N 3.511 119.035 115.700 -0.294 0.000 2.535 247 S HA 0.905 5.375 4.470 0.000 0.000 0.272 247 S C -1.846 172.449 174.600 -0.509 0.000 1.149 247 S CA 0.031 58.118 58.200 -0.188 0.000 0.888 247 S CB 0.817 63.970 63.200 -0.078 0.000 1.110 247 S HN 1.306 nan 8.310 nan 0.000 0.463 248 A N 2.112 124.667 122.820 -0.442 0.000 2.604 248 A HA 0.976 5.296 4.320 0.000 0.000 0.295 248 A C -0.142 176.922 177.584 -0.866 0.000 1.067 248 A CA -0.120 51.490 52.037 -0.712 0.000 0.683 248 A CB 1.128 19.849 19.000 -0.464 0.000 1.281 248 A HN 1.616 nan 8.150 nan 0.000 0.407 249 G N -0.411 107.619 108.800 -1.283 0.000 2.606 249 G HA2 0.587 4.547 3.960 0.000 0.000 0.300 249 G HA3 0.587 4.547 3.960 0.000 0.000 0.300 249 G C -1.502 173.359 174.900 -0.065 0.000 1.360 249 G CA -0.596 44.106 45.100 -0.665 0.000 0.783 249 G HN 0.783 nan 8.290 nan 0.000 0.484 250 I N 0.642 121.428 120.570 0.359 0.000 2.437 250 I HA 0.670 4.840 4.170 0.000 0.000 0.298 250 I C 0.380 176.781 176.117 0.473 0.000 0.984 250 I CA -0.671 60.886 61.300 0.428 0.000 1.214 250 I CB 1.840 40.050 38.000 0.350 0.000 1.365 250 I HN 0.735 nan 8.210 nan 0.000 0.469 251 A N 4.742 127.823 122.820 0.435 0.000 2.572 251 A HA 0.673 4.993 4.320 0.000 0.000 0.295 251 A C -1.170 176.624 177.584 0.350 0.000 1.072 251 A CA -0.765 51.470 52.037 0.330 0.000 0.691 251 A CB 1.830 20.956 19.000 0.211 0.000 1.291 251 A HN 0.604 nan 8.150 nan 0.000 0.404 252 K N 1.410 121.952 120.400 0.236 0.000 2.227 252 K HA 0.682 5.003 4.320 0.000 0.000 0.280 252 K C -1.397 175.226 176.600 0.039 0.000 1.041 252 K CA 0.072 56.389 56.287 0.050 0.000 0.905 252 K CB 0.221 32.668 32.500 -0.087 0.000 1.068 252 K HN 0.558 nan 8.250 nan 0.000 0.470 253 L N 2.875 124.145 121.223 0.079 0.000 2.346 253 L HA 0.507 4.847 4.340 0.000 0.000 0.274 253 L C -0.334 176.532 176.870 -0.008 0.000 1.007 253 L CA -1.186 53.647 54.840 -0.012 0.000 0.818 253 L CB 2.013 43.951 42.059 -0.202 0.000 1.284 253 L HN 0.658 nan 8.230 nan 0.000 0.424 254 E N 1.245 121.403 120.200 -0.070 0.000 2.214 254 E HA 0.133 4.483 4.350 0.000 0.000 0.274 254 E C -0.634 175.895 176.600 -0.118 0.000 0.977 254 E CA -0.566 55.784 56.400 -0.084 0.000 0.827 254 E CB 1.403 31.025 29.700 -0.129 0.000 1.130 254 E HN 0.445 nan 8.360 nan 0.000 0.394 255 E N 2.299 122.447 120.200 -0.088 0.000 2.614 255 E HA 0.076 4.426 4.350 0.000 0.000 0.245 255 E C 0.241 176.754 176.600 -0.144 0.000 1.039 255 E CA 1.139 57.489 56.400 -0.083 0.000 0.948 255 E CB -0.333 29.342 29.700 -0.041 0.000 0.937 255 E HN 0.785 nan 8.360 nan 0.000 0.498 256 G N 4.282 113.002 108.800 -0.132 0.000 2.284 256 G HA2 -0.180 3.780 3.960 0.000 0.000 0.201 256 G HA3 -0.180 3.780 3.960 0.000 0.000 0.201 256 G C -0.127 174.688 174.900 -0.140 0.000 0.998 256 G CA -0.096 44.923 45.100 -0.136 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.378 121.683 120.400 -0.158 0.000 2.357 257 D HA 0.519 5.159 4.640 0.000 0.000 0.242 257 D C 0.475 176.694 176.300 -0.135 0.000 1.153 257 D CA 0.477 54.392 54.000 -0.142 0.000 0.918 257 D CB 0.809 41.519 40.800 -0.149 0.000 1.181 257 D HN 0.541 nan 8.370 nan 0.000 0.435 258 E N 0.194 120.331 120.200 -0.105 0.000 2.293 258 E HA 0.466 4.817 4.350 0.000 0.000 0.270 258 E C -0.670 175.894 176.600 -0.058 0.000 0.879 258 E CA -0.679 55.669 56.400 -0.087 0.000 0.756 258 E CB 2.084 31.751 29.700 -0.055 0.000 1.208 258 E HN 0.180 nan 8.360 nan 0.000 0.428 259 L N 2.752 123.949 121.223 -0.043 0.000 2.317 259 L HA 0.442 4.782 4.340 0.000 0.000 0.281 259 L C -0.310 176.680 176.870 0.200 0.000 1.024 259 L CA -0.637 54.236 54.840 0.055 0.000 0.810 259 L CB 1.365 43.433 42.059 0.014 0.000 1.240 259 L HN 0.555 nan 8.230 nan 0.000 0.427 260 Q N 3.180 123.099 119.800 0.198 0.000 2.379 260 Q HA 0.624 4.964 4.340 0.000 0.000 0.278 260 Q C -1.580 174.368 176.000 -0.086 0.000 1.068 260 Q CA -0.866 55.039 55.803 0.170 0.000 0.816 260 Q CB 2.980 31.831 28.738 0.188 0.000 1.387 260 Q HN 0.603 nan 8.270 nan 0.000 0.413 261 L N 1.970 123.015 121.223 -0.296 0.000 2.280 261 L HA 0.878 5.218 4.340 0.000 0.000 0.287 261 L C -1.350 175.363 176.870 -0.262 0.000 1.023 261 L CA -0.516 54.053 54.840 -0.451 0.000 0.819 261 L CB 1.221 42.762 42.059 -0.864 0.000 1.212 261 L HN 0.923 nan 8.230 nan 0.000 0.420 262 A N 6.337 128.965 122.820 -0.320 0.000 2.355 262 A HA 0.692 5.012 4.320 0.000 0.000 0.317 262 A C -0.774 176.655 177.584 -0.258 0.000 1.094 262 A CA -0.572 51.101 52.037 -0.606 0.000 0.764 262 A CB 1.068 19.591 19.000 -0.796 0.000 1.230 262 A HN 0.717 nan 8.150 nan 0.000 0.448 263 I N 4.140 124.567 120.570 -0.238 0.000 2.307 263 I HA 0.268 4.438 4.170 0.000 0.000 0.287 263 I C -1.881 174.272 176.117 0.060 0.000 1.054 263 I CA -1.931 59.371 61.300 0.004 0.000 1.218 263 I CB 1.811 39.843 38.000 0.054 0.000 1.398 263 I HN 0.440 nan 8.210 nan 0.000 0.475 264 P HA 0.107 nan 4.420 nan 0.000 0.231 264 P C -0.602 176.618 177.300 -0.133 0.000 1.756 264 P CA 0.158 63.238 63.100 -0.034 0.000 0.990 264 P CB -0.112 31.591 31.700 0.005 0.000 1.973 265 R N 0.747 121.192 120.500 -0.092 0.000 2.561 265 R HA 0.281 4.621 4.340 0.000 0.000 0.266 265 R C -0.443 175.833 176.300 -0.040 0.000 1.091 265 R CA -0.756 55.303 56.100 -0.069 0.000 0.927 265 R CB 1.745 32.023 30.300 -0.037 0.000 1.240 265 R HN 0.234 nan 8.270 nan 0.000 0.449 266 E N 2.135 122.312 120.200 -0.038 0.000 2.344 266 E HA 0.004 4.354 4.350 0.000 0.000 0.270 266 E C -0.043 176.561 176.600 0.006 0.000 1.021 266 E CA -0.083 56.311 56.400 -0.011 0.000 0.887 266 E CB 0.443 30.134 29.700 -0.016 0.000 0.997 266 E HN 0.392 nan 8.360 nan 0.000 0.429 267 N N 1.555 120.266 118.700 0.018 0.000 2.688 267 N HA -0.219 4.521 4.740 0.000 0.000 0.258 267 N C -1.141 174.379 175.510 0.018 0.000 1.016 267 N CA 0.550 53.610 53.050 0.017 0.000 0.747 267 N CB -0.578 37.917 38.487 0.012 0.000 0.895 267 N HN 0.560 nan 8.380 nan 0.000 0.543 268 A N 1.334 124.168 122.820 0.024 0.000 2.498 268 A HA 0.121 4.441 4.320 0.000 0.000 0.239 268 A C 0.681 178.285 177.584 0.035 0.000 1.068 268 A CA 0.253 52.316 52.037 0.044 0.000 0.766 268 A CB 0.383 19.427 19.000 0.073 0.000 1.003 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.668 121.502 119.800 0.056 0.000 2.456 269 Q HA 0.417 4.757 4.340 0.000 0.000 0.234 269 Q C -0.169 175.850 176.000 0.031 0.000 1.061 269 Q CA 0.175 55.999 55.803 0.035 0.000 0.896 269 Q CB 0.396 29.157 28.738 0.040 0.000 1.233 269 Q HN 0.724 nan 8.270 nan 0.000 0.506 270 I N -2.377 118.171 120.570 -0.037 0.000 3.170 270 I HA 0.691 4.861 4.170 0.000 0.000 0.312 270 I C -0.096 175.959 176.117 -0.102 0.000 1.085 270 I CA -1.146 60.081 61.300 -0.121 0.000 0.999 270 I CB 2.119 39.970 38.000 -0.247 0.000 1.233 270 I HN 0.120 nan 8.210 nan 0.000 0.467 271 S N 1.319 116.945 115.700 -0.123 0.000 2.525 271 S HA 0.576 5.046 4.470 0.000 0.000 0.290 271 S C 0.006 174.556 174.600 -0.083 0.000 1.152 271 S CA -0.790 57.366 58.200 -0.073 0.000 1.072 271 S CB 0.917 64.091 63.200 -0.043 0.000 1.027 271 S HN 0.621 nan 8.310 nan 0.000 0.500 272 L N 3.208 124.398 121.223 -0.054 0.000 2.928 272 L HA 0.359 4.699 4.340 0.000 0.000 0.246 272 L C -0.357 176.517 176.870 0.006 0.000 1.239 272 L CA -0.268 54.541 54.840 -0.051 0.000 1.035 272 L CB 0.016 42.034 42.059 -0.068 0.000 1.360 272 L HN 0.522 nan 8.230 nan 0.000 0.529 273 D N 0.720 121.138 120.400 0.030 0.000 2.308 273 D HA 0.108 4.748 4.640 0.000 0.000 0.251 273 D C 1.245 177.619 176.300 0.124 0.000 1.127 273 D CA 0.117 54.156 54.000 0.066 0.000 0.876 273 D CB 2.266 43.103 40.800 0.061 0.000 1.176 273 D HN 0.173 nan 8.370 nan 0.000 0.446 274 G N 1.719 110.603 108.800 0.140 0.000 2.586 274 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 274 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 274 G C 0.823 175.870 174.900 0.245 0.000 1.128 274 G CA 0.284 45.508 45.100 0.206 0.000 0.774 274 G HN 0.497 nan 8.290 nan 0.000 0.543 275 D N -0.792 119.730 120.400 0.202 0.000 2.369 275 D HA 0.092 4.732 4.640 0.000 0.000 0.211 275 D C 1.454 177.952 176.300 0.330 0.000 1.077 275 D CA -0.081 54.038 54.000 0.198 0.000 0.842 275 D CB 0.392 41.259 40.800 0.112 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.597 119.521 119.914 0.340 0.000 3.480 276 V HA 0.187 4.307 4.120 0.000 0.000 0.263 276 V C -0.242 175.942 176.094 0.150 0.000 1.442 276 V CA 0.759 63.220 62.300 0.268 0.000 1.053 276 V CB 0.971 32.873 31.823 0.132 0.000 0.846 276 V HN 0.125 nan 8.190 nan 0.000 0.440 277 T N 2.972 117.646 114.554 0.201 0.000 2.963 277 T HA 0.608 4.958 4.350 0.000 0.000 0.328 277 T C -0.964 173.948 174.700 0.354 0.000 1.048 277 T CA -0.184 61.953 62.100 0.061 0.000 1.033 277 T CB 0.476 69.336 68.868 -0.013 0.000 1.010 277 T HN 0.325 nan 8.240 nan 0.000 0.469 278 F N 1.104 121.221 119.950 0.277 0.000 2.664 278 F HA 0.934 5.461 4.527 0.000 0.000 0.317 278 F C -1.724 174.075 175.800 -0.001 0.000 1.108 278 F CA -1.995 56.134 58.000 0.216 0.000 0.957 278 F CB 1.423 40.539 39.000 0.193 0.000 1.365 278 F HN 0.331 nan 8.300 nan 0.000 0.475 279 F N 0.642 120.377 119.950 -0.358 0.000 2.605 279 F HA 0.810 5.337 4.527 0.000 0.000 0.320 279 F C -0.797 174.586 175.800 -0.696 0.000 1.159 279 F CA -1.044 56.540 58.000 -0.694 0.000 0.999 279 F CB 1.773 40.031 39.000 -1.238 0.000 1.258 279 F HN 1.000 nan 8.300 nan 0.000 0.464 280 G N 2.421 110.480 108.800 -1.236 0.000 2.660 280 G HA2 0.856 4.816 3.960 0.000 0.000 0.290 280 G HA3 0.856 4.816 3.960 0.000 0.000 0.290 280 G C -2.370 171.831 174.900 -1.165 0.000 1.432 280 G CA -0.388 43.968 45.100 -1.239 0.000 0.807 280 G HN 1.188 nan 8.290 nan 0.000 0.485 281 A N -0.584 121.909 122.820 -0.546 0.000 2.475 281 A HA 0.831 5.151 4.320 0.000 0.000 0.301 281 A C -1.743 175.939 177.584 0.163 0.000 1.059 281 A CA -0.612 51.326 52.037 -0.165 0.000 0.710 281 A CB 2.096 20.950 19.000 -0.243 0.000 1.288 281 A HN 1.756 nan 8.150 nan 0.000 0.408 282 L N 0.904 122.354 121.223 0.379 0.000 2.385 282 L HA 0.639 4.979 4.340 0.000 0.000 0.273 282 L C -0.314 176.742 176.870 0.311 0.000 0.990 282 L CA -0.361 54.696 54.840 0.361 0.000 0.821 282 L CB 1.769 44.077 42.059 0.414 0.000 1.279 282 L HN 0.701 nan 8.230 nan 0.000 0.412 283 K N 5.221 125.689 120.400 0.113 0.000 2.276 283 K HA 0.494 4.814 4.320 0.000 0.000 0.285 283 K C -0.962 175.534 176.600 -0.174 0.000 1.062 283 K CA -0.467 55.624 56.287 -0.325 0.000 0.918 283 K CB 0.536 32.758 32.500 -0.463 0.000 1.055 283 K HN 0.746 nan 8.250 nan 0.000 0.477 284 L N 5.108 126.232 121.223 -0.166 0.000 2.436 284 L HA 0.217 4.557 4.340 0.000 0.000 0.265 284 L C 0.638 177.466 176.870 -0.071 0.000 1.168 284 L CA -0.645 54.163 54.840 -0.054 0.000 0.815 284 L CB 0.428 42.496 42.059 0.015 0.000 1.109 284 L HN 0.590 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 54.823 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