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_q DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.094 176.094 0.000 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 143 T N 3.514 118.070 114.554 0.004 0.000 2.900 143 T HA 0.488 4.838 4.350 -0.000 0.000 0.295 143 T C -0.720 173.986 174.700 0.010 0.000 1.044 143 T CA -0.532 61.574 62.100 0.009 0.000 0.995 143 T CB 2.414 71.292 68.868 0.018 0.000 1.072 143 T HN 0.688 nan 8.240 nan 0.000 0.473 144 Q N 2.375 122.186 119.800 0.018 0.000 2.390 144 Q HA 0.232 4.572 4.340 -0.000 0.000 0.249 144 Q C -0.703 175.331 176.000 0.056 0.000 0.996 144 Q CA -0.678 55.138 55.803 0.022 0.000 0.899 144 Q CB 0.620 29.372 28.738 0.024 0.000 1.216 144 Q HN 0.513 nan 8.270 nan 0.000 0.465 145 D N 1.739 122.170 120.400 0.051 0.000 2.357 145 D HA 0.253 4.893 4.640 -0.000 0.000 0.242 145 D C -0.118 176.258 176.300 0.126 0.000 1.153 145 D CA 0.036 54.089 54.000 0.088 0.000 0.918 145 D CB 0.816 41.663 40.800 0.079 0.000 1.181 145 D HN 0.606 nan 8.370 nan 0.000 0.435 146 C N -0.052 119.329 119.300 0.135 0.000 3.289 146 C HA 0.755 5.215 4.460 -0.000 0.000 0.354 146 C C -1.217 173.723 174.990 -0.084 0.000 1.201 146 C CA -1.170 57.917 59.018 0.115 0.000 1.199 146 C CB 0.050 27.928 27.740 0.230 0.000 1.511 146 C HN 0.685 nan 8.230 nan 0.000 0.506 147 L N 1.415 122.485 121.223 -0.256 0.000 2.445 147 L HA 0.803 5.143 4.340 -0.000 0.000 0.262 147 L C -0.969 175.528 176.870 -0.622 0.000 0.974 147 L CA -0.071 54.447 54.840 -0.536 0.000 0.822 147 L CB 2.012 43.859 42.059 -0.352 0.000 1.339 147 L HN 1.040 nan 8.230 nan 0.000 0.409 148 Q N 3.777 123.095 119.800 -0.803 0.000 2.372 148 Q HA 0.693 5.032 4.340 -0.000 0.000 0.273 148 Q C -2.113 173.686 176.000 -0.334 0.000 1.078 148 Q CA -0.715 54.796 55.803 -0.486 0.000 0.806 148 Q CB 2.404 30.991 28.738 -0.253 0.000 1.332 148 Q HN 0.728 nan 8.270 nan 0.000 0.435 149 L N 4.408 125.461 121.223 -0.283 0.000 2.354 149 L HA 0.701 5.041 4.340 -0.000 0.000 0.269 149 L C -0.428 176.492 176.870 0.083 0.000 1.005 149 L CA -1.063 53.688 54.840 -0.149 0.000 0.819 149 L CB 1.986 43.810 42.059 -0.391 0.000 1.311 149 L HN 0.671 nan 8.230 nan 0.000 0.423 150 I N -0.850 119.916 120.570 0.327 0.000 2.828 150 I HA 0.817 4.987 4.170 -0.000 0.000 0.302 150 I C 0.040 176.497 176.117 0.567 0.000 1.101 150 I CA -1.009 60.577 61.300 0.477 0.000 1.031 150 I CB 2.061 40.245 38.000 0.307 0.000 1.231 150 I HN 0.625 nan 8.210 nan 0.000 0.427 151 A N 2.527 125.617 122.820 0.451 0.000 2.540 151 A HA 0.090 4.410 4.320 -0.000 0.000 0.239 151 A C -0.256 177.378 177.584 0.085 0.000 1.061 151 A CA 0.295 52.397 52.037 0.109 0.000 0.758 151 A CB -0.143 18.846 19.000 -0.019 0.000 0.991 151 A HN 0.809 nan 8.150 nan 0.000 0.502 152 D N 1.678 122.080 120.400 0.003 0.000 2.467 152 D HA 0.291 4.931 4.640 -0.000 0.000 0.220 152 D C 1.228 177.518 176.300 -0.017 0.000 1.103 152 D CA 0.341 54.352 54.000 0.018 0.000 0.886 152 D CB 0.320 41.132 40.800 0.021 0.000 1.025 152 D HN 0.385 nan 8.370 nan 0.000 0.514 153 S N 2.652 118.352 115.700 -0.000 0.000 2.537 153 S HA -0.121 4.349 4.470 -0.000 0.000 0.240 153 S C 1.138 175.732 174.600 -0.010 0.000 0.981 153 S CA 0.410 58.604 58.200 -0.010 0.000 0.948 153 S CB -0.002 63.201 63.200 0.005 0.000 0.759 153 S HN 0.465 nan 8.310 nan 0.000 0.531 154 E N 1.074 121.272 120.200 -0.004 0.000 2.479 154 E HA 0.183 4.533 4.350 -0.000 0.000 0.193 154 E C -0.107 176.486 176.600 -0.011 0.000 1.049 154 E CA 0.274 56.672 56.400 -0.003 0.000 0.870 154 E CB 0.379 30.083 29.700 0.006 0.000 0.944 154 E HN 0.447 nan 8.360 nan 0.000 0.492 155 T N 2.172 116.713 114.554 -0.023 0.000 2.907 155 T HA 0.401 4.751 4.350 -0.000 0.000 0.292 155 T C -2.575 172.099 174.700 -0.043 0.000 1.043 155 T CA -1.357 60.725 62.100 -0.030 0.000 1.003 155 T CB 2.651 71.499 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 -0.176 177.093 177.300 -0.052 0.000 1.258 156 P CA -0.473 62.604 63.100 -0.040 0.000 0.824 156 P CB 0.308 31.993 31.700 -0.025 0.000 1.038 157 T N -0.285 114.236 114.554 -0.056 0.000 2.946 157 T HA 0.188 4.538 4.350 -0.000 0.000 0.311 157 T C 0.687 175.374 174.700 -0.021 0.000 1.063 157 T CA -0.334 61.730 62.100 -0.060 0.000 1.139 157 T CB -0.269 68.567 68.868 -0.052 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.872 123.443 120.570 0.002 0.000 2.371 158 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 158 I C 0.514 176.701 176.117 0.117 0.000 1.028 158 I CA -0.682 60.641 61.300 0.038 0.000 1.345 158 I CB 0.928 38.939 38.000 0.019 0.000 1.407 158 I HN 0.527 nan 8.210 nan 0.000 0.501 159 Q N 6.864 126.714 119.800 0.082 0.000 2.290 159 Q HA 0.384 4.724 4.340 -0.000 0.000 0.259 159 Q C -0.572 175.498 176.000 0.117 0.000 0.941 159 Q CA -0.354 55.516 55.803 0.112 0.000 0.912 159 Q CB 2.128 30.903 28.738 0.061 0.000 1.244 159 Q HN 0.516 nan 8.270 nan 0.000 0.441 160 K N 0.850 121.372 120.400 0.203 0.000 3.278 160 K HA 0.278 4.598 4.320 -0.000 0.000 0.200 160 K C -0.300 176.426 176.600 0.210 0.000 1.107 160 K CA -0.264 56.127 56.287 0.175 0.000 0.923 160 K CB 1.034 33.626 32.500 0.154 0.000 0.787 160 K HN 0.930 nan 8.250 nan 0.000 0.481 161 G N 1.020 109.901 108.800 0.135 0.000 3.106 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G C 0.376 175.319 174.900 0.073 0.000 0.563 161 G CA 0.403 45.556 45.100 0.088 0.000 0.945 161 G HN 0.363 nan 8.290 nan 0.000 0.470 162 S N 0.196 115.875 115.700 -0.034 0.000 1.811 162 S HA -0.260 4.210 4.470 -0.000 0.000 0.234 162 S C 0.788 175.195 174.600 -0.321 0.000 0.947 162 S CA 2.066 60.129 58.200 -0.228 0.000 1.485 162 S CB -1.253 61.719 63.200 -0.379 0.000 1.892 162 S HN 1.367 nan 8.310 nan 0.000 0.542 163 Y N 1.001 121.326 120.300 0.042 0.000 2.528 163 Y HA 0.643 5.193 4.550 -0.000 0.000 0.335 163 Y C 0.506 176.414 175.900 0.013 0.000 1.093 163 Y CA -0.629 57.460 58.100 -0.019 0.000 1.134 163 Y CB 1.739 40.186 38.460 -0.022 0.000 1.253 163 Y HN -0.006 nan 8.280 nan 0.000 0.478 164 T N 2.945 117.528 114.554 0.048 0.000 2.841 164 T HA 0.495 4.844 4.350 -0.000 0.000 0.285 164 T C -1.285 173.316 174.700 -0.165 0.000 0.991 164 T CA -0.684 61.439 62.100 0.039 0.000 0.966 164 T CB 0.256 69.129 68.868 0.007 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.612 121.535 119.950 -0.045 0.000 2.450 165 F HA 0.564 5.091 4.527 -0.000 0.000 0.332 165 F C 0.331 175.977 175.800 -0.256 0.000 1.093 165 F CA -1.149 56.780 58.000 -0.119 0.000 1.003 165 F CB 1.188 40.133 39.000 -0.091 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.691 124.417 119.914 -0.314 0.000 2.583 166 V HA 0.243 4.363 4.120 -0.000 0.000 0.287 166 V C -1.994 173.576 176.094 -0.874 0.000 1.051 166 V CA -1.612 60.270 62.300 -0.698 0.000 1.010 166 V CB 0.957 32.044 31.823 -1.227 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.137 nan 4.420 nan 0.000 0.284 167 P C -0.877 176.200 177.300 -0.371 0.000 1.343 167 P CA -0.352 62.528 63.100 -0.366 0.000 0.826 167 P CB 0.221 31.808 31.700 -0.188 0.000 0.956 168 W N 4.065 125.389 121.300 0.041 0.000 2.237 168 W HA 0.454 5.114 4.660 -0.000 0.000 0.335 168 W C 0.143 176.683 176.519 0.035 0.000 1.230 168 W CA -0.758 56.617 57.345 0.049 0.000 1.253 168 W CB 0.748 30.253 29.460 0.074 0.000 1.129 168 W HN 0.203 nan 8.180 nan 0.000 0.590 169 L N 3.534 124.974 121.223 0.361 0.000 2.410 169 L HA 0.466 4.806 4.340 -0.000 0.000 0.270 169 L C -1.045 175.928 176.870 0.171 0.000 0.983 169 L CA -1.081 53.879 54.840 0.200 0.000 0.822 169 L CB 1.374 43.526 42.059 0.155 0.000 1.285 169 L HN 0.361 nan 8.230 nan 0.000 0.409 170 L N 3.313 124.596 121.223 0.101 0.000 2.477 170 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 170 L C 1.201 178.109 176.870 0.064 0.000 1.157 170 L CA 1.023 55.889 54.840 0.044 0.000 0.889 170 L CB 1.013 43.082 42.059 0.016 0.000 1.158 170 L HN 0.898 nan 8.230 nan 0.000 0.473 171 S N 5.169 120.897 115.700 0.047 0.000 2.371 171 S HA 0.192 4.662 4.470 -0.000 0.000 0.221 171 S C 0.048 174.789 174.600 0.235 0.000 1.036 171 S CA 0.718 58.999 58.200 0.136 0.000 0.965 171 S CB -0.058 63.238 63.200 0.160 0.000 0.845 171 S HN 0.686 nan 8.310 nan 0.000 0.475 172 F N -0.225 119.732 119.950 0.011 0.000 2.725 172 F HA 0.596 5.123 4.527 -0.000 0.000 0.311 172 F C -1.406 174.395 175.800 0.000 0.000 1.121 172 F CA -1.205 56.800 58.000 0.008 0.000 0.978 172 F CB 0.857 39.862 39.000 0.010 0.000 1.274 172 F HN -0.061 nan 8.300 nan 0.000 0.440 173 K N 3.910 124.335 120.400 0.041 0.000 2.507 173 K HA 0.581 4.901 4.320 -0.000 0.000 0.252 173 K C -1.697 174.997 176.600 0.156 0.000 0.943 173 K CA -0.758 55.492 56.287 -0.062 0.000 0.808 173 K CB 1.930 34.400 32.500 -0.050 0.000 1.142 173 K HN 1.018 nan 8.250 nan 0.000 0.426 174 R N 3.085 123.691 120.500 0.177 0.000 2.534 174 R HA 0.507 4.847 4.340 -0.000 0.000 0.301 174 R C -0.361 176.007 176.300 0.115 0.000 0.961 174 R CA 0.470 56.694 56.100 0.207 0.000 0.871 174 R CB 1.496 31.990 30.300 0.323 0.000 1.170 174 R HN 0.957 nan 8.270 nan 0.000 0.446 175 G N 1.439 110.289 108.800 0.083 0.000 2.660 175 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.215 175 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.215 175 G C 0.054 174.980 174.900 0.045 0.000 1.345 175 G CA 0.009 45.145 45.100 0.060 0.000 0.877 175 G HN 0.757 nan 8.290 nan 0.000 0.549 176 S N -1.666 114.059 115.700 0.041 0.000 2.666 176 S HA 0.594 5.063 4.470 -0.000 0.000 0.239 176 S C 2.013 176.637 174.600 0.040 0.000 1.031 176 S CA 1.102 59.322 58.200 0.032 0.000 1.015 176 S CB 0.874 64.090 63.200 0.027 0.000 0.981 176 S HN 2.121 nan 8.310 nan 0.000 0.547 177 A N 1.501 124.361 122.820 0.067 0.000 2.014 177 A HA 0.478 4.798 4.320 -0.000 0.000 0.218 177 A C 0.731 178.373 177.584 0.096 0.000 1.163 177 A CA 0.555 52.660 52.037 0.115 0.000 0.652 177 A CB -0.248 18.864 19.000 0.187 0.000 0.808 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 L N -0.844 120.407 121.223 0.047 0.000 2.354 178 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 178 L C -0.475 176.353 176.870 -0.069 0.000 1.005 178 L CA -0.518 54.297 54.840 -0.041 0.000 0.819 178 L CB 2.148 44.167 42.059 -0.067 0.000 1.311 178 L HN 0.199 nan 8.230 nan 0.000 0.423 179 E N 0.698 120.839 120.200 -0.099 0.000 2.408 179 E HA 0.271 4.621 4.350 -0.000 0.000 0.275 179 E C -1.590 174.947 176.600 -0.104 0.000 0.935 179 E CA -0.770 55.579 56.400 -0.084 0.000 0.775 179 E CB 2.951 32.618 29.700 -0.056 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.314 122.466 120.200 -0.081 0.000 2.197 180 E HA 0.226 4.576 4.350 -0.000 0.000 0.281 180 E C -1.254 175.326 176.600 -0.034 0.000 0.995 180 E CA -0.311 56.050 56.400 -0.066 0.000 0.808 180 E CB 1.139 30.813 29.700 -0.044 0.000 1.093 180 E HN 0.281 nan 8.360 nan 0.000 0.394 181 K N 4.402 124.787 120.400 -0.024 0.000 2.637 181 K HA 0.100 4.420 4.320 -0.000 0.000 0.248 181 K C -1.057 175.543 176.600 0.000 0.000 0.971 181 K CA -0.277 56.001 56.287 -0.016 0.000 0.858 181 K CB 0.747 33.229 32.500 -0.031 0.000 1.170 181 K HN 0.658 nan 8.250 nan 0.000 0.443 182 E N 3.230 123.433 120.200 0.006 0.000 2.228 182 E HA -0.350 4.000 4.350 -0.000 0.000 0.213 182 E C -0.453 176.167 176.600 0.032 0.000 1.282 182 E CA 0.722 57.125 56.400 0.005 0.000 0.707 182 E CB -1.114 28.573 29.700 -0.020 0.000 1.150 182 E HN 0.906 nan 8.360 nan 0.000 0.362 183 N N -0.693 118.059 118.700 0.087 0.000 2.782 183 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 183 N C -0.705 174.969 175.510 0.273 0.000 1.101 183 N CA 1.784 54.955 53.050 0.203 0.000 0.764 183 N CB -0.169 38.406 38.487 0.147 0.000 1.122 183 N HN 0.353 nan 8.380 nan 0.000 0.561 184 K N 0.065 120.551 120.400 0.143 0.000 2.444 184 K HA 0.571 4.891 4.320 -0.000 0.000 0.252 184 K C -0.264 176.340 176.600 0.006 0.000 0.993 184 K CA -0.685 55.676 56.287 0.123 0.000 0.847 184 K CB 1.692 34.233 32.500 0.069 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.620 123.156 120.570 -0.057 0.000 2.315 185 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 185 I C -0.760 175.257 176.117 -0.166 0.000 1.006 185 I CA -0.830 60.351 61.300 -0.199 0.000 1.265 185 I CB 0.940 38.697 38.000 -0.405 0.000 1.387 185 I HN 0.258 nan 8.210 nan 0.000 0.475 186 L N 8.508 129.640 121.223 -0.151 0.000 2.295 186 L HA 0.473 4.813 4.340 -0.000 0.000 0.285 186 L C -0.430 176.341 176.870 -0.165 0.000 1.035 186 L CA -0.282 54.476 54.840 -0.136 0.000 0.806 186 L CB 1.573 43.577 42.059 -0.092 0.000 1.214 186 L HN 0.263 nan 8.230 nan 0.000 0.426 187 V N 6.192 125.992 119.914 -0.191 0.000 2.498 187 V HA 0.349 4.469 4.120 -0.000 0.000 0.279 187 V C 0.734 176.769 176.094 -0.098 0.000 1.048 187 V CA -0.425 61.753 62.300 -0.203 0.000 0.967 187 V CB 1.044 32.698 31.823 -0.281 0.000 0.988 187 V HN 0.778 nan 8.190 nan 0.000 0.473 188 K N 2.707 123.086 120.400 -0.035 0.000 2.402 188 K HA 0.373 4.693 4.320 -0.000 0.000 0.204 188 K C -0.002 176.615 176.600 0.029 0.000 1.056 188 K CA 0.109 56.392 56.287 -0.007 0.000 1.069 188 K CB 1.178 33.677 32.500 -0.002 0.000 0.888 188 K HN 0.698 nan 8.250 nan 0.000 0.546 189 E N 0.953 121.202 120.200 0.080 0.000 2.287 189 E HA 0.173 4.523 4.350 -0.000 0.000 0.274 189 E C -1.239 175.455 176.600 0.157 0.000 0.896 189 E CA -0.237 56.223 56.400 0.101 0.000 0.788 189 E CB 1.873 31.635 29.700 0.103 0.000 1.244 189 E HN -0.143 nan 8.360 nan 0.000 0.408 190 T N 1.576 116.180 114.554 0.084 0.000 2.946 190 T HA 0.444 4.794 4.350 -0.000 0.000 0.311 190 T C 0.345 175.092 174.700 0.078 0.000 1.063 190 T CA 0.519 62.667 62.100 0.079 0.000 1.139 190 T CB 0.784 69.662 68.868 0.016 0.000 0.994 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.174 110.030 108.800 0.093 0.000 2.317 191 G HA2 0.383 4.343 3.960 -0.000 0.000 0.293 191 G HA3 0.383 4.343 3.960 -0.000 0.000 0.293 191 G C -2.251 172.564 174.900 -0.142 0.000 1.287 191 G CA -0.968 44.070 45.100 -0.102 0.000 0.850 191 G HN 0.483 nan 8.290 nan 0.000 0.515 192 Y N -0.166 120.081 120.300 -0.088 0.000 2.326 192 Y HA 0.740 5.290 4.550 -0.000 0.000 0.337 192 Y C -0.154 175.668 175.900 -0.130 0.000 1.023 192 Y CA -0.293 57.826 58.100 0.031 0.000 1.143 192 Y CB 1.374 39.848 38.460 0.024 0.000 1.183 192 Y HN 0.368 nan 8.280 nan 0.000 0.485 193 F N 2.750 122.849 119.950 0.249 0.000 2.579 193 F HA 0.421 4.948 4.527 -0.000 0.000 0.324 193 F C -0.855 175.114 175.800 0.282 0.000 1.058 193 F CA -1.500 56.627 58.000 0.212 0.000 0.944 193 F CB 1.312 40.379 39.000 0.111 0.000 1.245 193 F HN 0.258 nan 8.300 nan 0.000 0.477 194 F N 4.069 124.212 119.950 0.321 0.000 2.361 194 F HA 0.662 5.189 4.527 -0.000 0.000 0.364 194 F C -0.866 175.098 175.800 0.274 0.000 1.117 194 F CA -1.010 57.139 58.000 0.249 0.000 1.071 194 F CB 0.162 39.274 39.000 0.186 0.000 1.188 194 F HN 0.235 nan 8.300 nan 0.000 0.464 195 I N 7.538 127.939 120.570 -0.282 0.000 2.437 195 I HA 0.377 4.547 4.170 -0.000 0.000 0.298 195 I C -1.095 174.725 176.117 -0.495 0.000 0.984 195 I CA -1.068 60.069 61.300 -0.273 0.000 1.214 195 I CB 1.446 39.440 38.000 -0.010 0.000 1.365 195 I HN 0.594 nan 8.210 nan 0.000 0.469 196 Y N 2.664 122.731 120.300 -0.388 0.000 2.534 196 Y HA 0.911 5.461 4.550 -0.000 0.000 0.345 196 Y C -0.537 175.290 175.900 -0.121 0.000 1.031 196 Y CA -1.196 56.667 58.100 -0.396 0.000 1.022 196 Y CB 1.793 40.073 38.460 -0.300 0.000 1.292 196 Y HN 0.620 nan 8.280 nan 0.000 0.459 197 G N 1.884 110.563 108.800 -0.202 0.000 2.766 197 G HA2 0.493 4.453 3.960 -0.000 0.000 0.297 197 G HA3 0.493 4.453 3.960 -0.000 0.000 0.297 197 G C -2.556 172.143 174.900 -0.334 0.000 1.431 197 G CA -0.954 44.039 45.100 -0.178 0.000 1.042 197 G HN 0.892 nan 8.290 nan 0.000 0.542 198 Q N 0.787 120.259 119.800 -0.547 0.000 2.359 198 Q HA 0.740 5.080 4.340 -0.000 0.000 0.274 198 Q C -1.775 173.934 176.000 -0.485 0.000 1.074 198 Q CA -0.727 54.804 55.803 -0.453 0.000 0.810 198 Q CB 2.936 31.369 28.738 -0.508 0.000 1.342 198 Q HN 0.477 nan 8.270 nan 0.000 0.427 199 V N 3.304 123.041 119.914 -0.295 0.000 2.789 199 V HA 0.446 4.565 4.120 -0.000 0.000 0.311 199 V C -1.221 174.658 176.094 -0.357 0.000 1.073 199 V CA -0.911 61.144 62.300 -0.408 0.000 0.921 199 V CB 1.880 33.324 31.823 -0.632 0.000 1.009 199 V HN 0.775 nan 8.190 nan 0.000 0.426 200 L N 4.877 125.882 121.223 -0.363 0.000 2.262 200 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 200 L C -1.073 175.602 176.870 -0.325 0.000 1.035 200 L CA -0.048 54.667 54.840 -0.208 0.000 0.820 200 L CB 0.327 42.340 42.059 -0.078 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.534 122.840 120.300 0.009 0.000 2.313 201 Y HA 0.422 4.972 4.550 -0.000 0.000 0.332 201 Y C 1.374 177.273 175.900 -0.001 0.000 1.071 201 Y CA 0.002 58.101 58.100 -0.002 0.000 1.169 201 Y CB 1.462 39.919 38.460 -0.006 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.347 112.278 114.554 0.119 0.000 3.288 202 T HA 0.125 4.475 4.350 -0.000 0.000 0.293 202 T C -0.362 174.381 174.700 0.072 0.000 1.008 202 T CA -0.556 61.588 62.100 0.073 0.000 0.929 202 T CB -0.160 68.728 68.868 0.033 0.000 1.152 202 T HN 0.516 nan 8.240 nan 0.000 0.517 203 D N 1.272 121.734 120.400 0.104 0.000 2.255 203 D HA 0.305 4.945 4.640 -0.000 0.000 0.249 203 D C 0.737 177.064 176.300 0.045 0.000 1.078 203 D CA -0.372 53.671 54.000 0.071 0.000 0.896 203 D CB 1.992 42.843 40.800 0.086 0.000 1.194 203 D HN 0.036 nan 8.370 nan 0.000 0.429 204 K N 0.681 121.102 120.400 0.035 0.000 2.366 204 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 204 K C 0.349 176.972 176.600 0.038 0.000 1.044 204 K CA 0.255 56.562 56.287 0.033 0.000 0.973 204 K CB -0.039 32.479 32.500 0.031 0.000 0.767 204 K HN 0.354 nan 8.250 nan 0.000 0.475 205 T N 1.046 115.620 114.554 0.034 0.000 2.934 205 T HA -0.134 4.216 4.350 -0.000 0.000 0.321 205 T C 0.924 175.656 174.700 0.053 0.000 1.080 205 T CA 0.630 62.766 62.100 0.060 0.000 1.132 205 T CB 0.154 69.034 68.868 0.021 0.000 1.039 205 T HN 0.402 nan 8.240 nan 0.000 0.543 206 Y N 1.359 121.635 120.300 -0.039 0.000 2.298 206 Y HA 0.175 4.725 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 0.512 58.588 58.100 -0.040 0.000 1.229 206 Y CB 0.076 38.515 38.460 -0.035 0.000 0.977 206 Y HN 0.605 nan 8.280 nan 0.000 0.538 207 A N 1.429 123.711 122.820 -0.896 0.000 2.437 207 A HA 0.650 4.970 4.320 -0.000 0.000 0.293 207 A C -0.936 176.311 177.584 -0.561 0.000 1.038 207 A CA -0.922 50.630 52.037 -0.808 0.000 0.708 207 A CB 1.061 19.360 19.000 -1.169 0.000 1.251 207 A HN 0.201 nan 8.150 nan 0.000 0.409 208 M N 0.943 120.240 119.600 -0.504 0.000 2.777 208 M HA 0.897 5.377 4.480 -0.000 0.000 0.307 208 M C 0.496 176.313 176.300 -0.805 0.000 1.228 208 M CA -0.098 54.797 55.300 -0.675 0.000 0.871 208 M CB 1.671 33.760 32.600 -0.851 0.000 1.721 208 M HN 1.625 nan 8.290 nan 0.000 0.487 209 G N 0.159 108.377 108.800 -0.969 0.000 2.337 209 G HA2 0.450 4.410 3.960 -0.000 0.000 0.298 209 G HA3 0.450 4.410 3.960 -0.000 0.000 0.298 209 G C -2.007 172.831 174.900 -0.104 0.000 1.335 209 G CA -0.784 43.999 45.100 -0.528 0.000 0.875 209 G HN 1.096 nan 8.290 nan 0.000 0.579 210 H N -2.107 116.967 119.070 0.007 0.000 2.960 210 H HA 0.834 5.390 4.556 -0.000 0.000 0.338 210 H C -0.966 174.342 175.328 -0.033 0.000 1.261 210 H CA -1.299 54.753 56.048 0.007 0.000 1.136 210 H CB 1.544 31.328 29.762 0.037 0.000 1.875 210 H HN 0.557 nan 8.280 nan 0.000 0.550 211 L N 1.458 122.716 121.223 0.059 0.000 2.362 211 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 211 L C -0.720 176.155 176.870 0.008 0.000 0.998 211 L CA -0.843 54.001 54.840 0.006 0.000 0.820 211 L CB 2.064 44.109 42.059 -0.024 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.294 123.894 120.570 0.050 0.000 2.287 212 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 212 I C -0.135 175.993 176.117 0.019 0.000 1.069 212 I CA -0.133 61.198 61.300 0.052 0.000 1.237 212 I CB 0.944 39.085 38.000 0.234 0.000 1.418 212 I HN 0.653 nan 8.210 nan 0.000 0.481 213 Q N 5.924 125.719 119.800 -0.009 0.000 2.248 213 Q HA 0.595 4.935 4.340 -0.000 0.000 0.263 213 Q C -0.435 175.559 176.000 -0.010 0.000 1.007 213 Q CA -0.979 54.806 55.803 -0.031 0.000 0.877 213 Q CB 2.781 31.491 28.738 -0.047 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.135 121.611 120.500 -0.040 0.000 2.480 214 R HA 0.315 4.655 4.340 -0.000 0.000 0.306 214 R C -1.180 175.094 176.300 -0.043 0.000 0.958 214 R CA -0.561 55.512 56.100 -0.044 0.000 0.861 214 R CB 0.917 31.179 30.300 -0.063 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.427 124.800 120.400 -0.044 0.000 2.300 215 K HA 0.199 4.519 4.320 -0.000 0.000 0.264 215 K C -0.622 175.945 176.600 -0.055 0.000 1.083 215 K CA -0.484 55.777 56.287 -0.043 0.000 0.958 215 K CB 1.416 33.892 32.500 -0.040 0.000 1.318 215 K HN 0.394 nan 8.250 nan 0.000 0.448 216 K N 1.212 121.585 120.400 -0.045 0.000 2.489 216 K HA -0.057 4.263 4.320 -0.000 0.000 0.278 216 K C 1.027 177.592 176.600 -0.059 0.000 1.000 216 K CA -0.191 56.068 56.287 -0.046 0.000 1.012 216 K CB 1.007 33.503 32.500 -0.007 0.000 0.903 216 K HN 0.253 nan 8.250 nan 0.000 0.485 217 V N 3.734 123.584 119.914 -0.107 0.000 2.878 217 V HA -0.066 4.054 4.120 -0.000 0.000 0.250 217 V C 0.097 176.185 176.094 -0.010 0.000 1.075 217 V CA 0.958 63.190 62.300 -0.113 0.000 1.096 217 V CB -0.191 31.498 31.823 -0.223 0.000 0.724 217 V HN 0.656 nan 8.190 nan 0.000 0.467 218 H N -0.507 118.512 119.070 -0.086 0.000 2.504 218 H HA 0.621 5.177 4.556 -0.000 0.000 0.322 218 H C -0.991 174.212 175.328 -0.209 0.000 1.055 218 H CA -0.776 55.169 56.048 -0.171 0.000 1.231 218 H CB 1.687 31.412 29.762 -0.062 0.000 1.417 218 H HN 0.168 nan 8.280 nan 0.000 0.472 219 V N 4.894 124.638 119.914 -0.284 0.000 2.638 219 V HA 0.306 4.426 4.120 -0.000 0.000 0.306 219 V C -0.833 174.968 176.094 -0.489 0.000 1.052 219 V CA -0.824 61.339 62.300 -0.228 0.000 0.885 219 V CB 1.401 33.158 31.823 -0.109 0.000 0.999 219 V HN 0.543 nan 8.190 nan 0.000 0.424 220 F N 1.875 121.831 119.950 0.011 0.000 2.508 220 F HA 0.784 5.310 4.527 -0.000 0.000 0.325 220 F C 1.199 176.999 175.800 0.000 0.000 1.090 220 F CA 0.410 58.409 58.000 -0.001 0.000 0.945 220 F CB 1.806 40.803 39.000 -0.005 0.000 1.156 220 F HN 0.839 nan 8.300 nan 0.000 0.463 221 G N 2.274 111.172 108.800 0.164 0.000 2.684 221 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.332 221 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.332 221 G C 0.574 175.512 174.900 0.063 0.000 1.306 221 G CA 0.818 45.976 45.100 0.096 0.000 1.002 221 G HN 0.893 nan 8.290 nan 0.000 0.545 222 D N 1.613 122.047 120.400 0.057 0.000 2.352 222 D HA 0.158 4.798 4.640 -0.000 0.000 0.236 222 D C 0.727 177.053 176.300 0.044 0.000 1.148 222 D CA 0.489 54.513 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 0.672 nan 8.370 nan 0.000 0.507 223 E N 0.186 120.424 120.200 0.064 0.000 2.418 223 E HA 0.174 4.524 4.350 -0.000 0.000 0.261 223 E C -0.101 176.521 176.600 0.038 0.000 1.070 223 E CA -0.208 56.231 56.400 0.064 0.000 0.931 223 E CB 1.075 30.839 29.700 0.106 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 2.089 123.330 121.223 0.030 0.000 2.289 224 L HA 0.063 4.403 4.340 -0.000 0.000 0.285 224 L C 1.465 178.342 176.870 0.011 0.000 1.049 224 L CA -0.191 54.659 54.840 0.017 0.000 0.804 224 L CB 1.408 43.475 42.059 0.013 0.000 1.195 224 L HN 0.617 nan 8.230 nan 0.000 0.428 225 S N 2.821 118.521 115.700 0.001 0.000 2.453 225 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 225 S C 0.341 174.933 174.600 -0.014 0.000 1.005 225 S CA 0.207 58.402 58.200 -0.008 0.000 0.949 225 S CB -0.077 63.113 63.200 -0.017 0.000 0.774 225 S HN 0.398 nan 8.310 nan 0.000 0.510 226 L N 2.257 123.472 121.223 -0.012 0.000 2.298 226 L HA 0.620 4.960 4.340 -0.000 0.000 0.284 226 L C -1.129 175.726 176.870 -0.024 0.000 1.013 226 L CA -0.540 54.287 54.840 -0.021 0.000 0.824 226 L CB 1.743 43.789 42.059 -0.022 0.000 1.221 226 L HN 0.018 nan 8.230 nan 0.000 0.418 227 V N 3.444 123.337 119.914 -0.036 0.000 2.555 227 V HA 0.483 4.603 4.120 -0.000 0.000 0.302 227 V C 0.014 176.063 176.094 -0.074 0.000 1.038 227 V CA -0.605 61.665 62.300 -0.049 0.000 0.887 227 V CB 2.074 33.865 31.823 -0.054 0.000 0.991 227 V HN 0.757 nan 8.190 nan 0.000 0.434 228 T N 6.202 120.708 114.554 -0.080 0.000 2.727 228 T HA 0.396 4.746 4.350 -0.000 0.000 0.298 228 T C 1.173 175.758 174.700 -0.191 0.000 0.942 228 T CA -0.187 61.852 62.100 -0.100 0.000 0.997 228 T CB 0.781 69.611 68.868 -0.063 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.348 123.390 121.223 -0.301 0.000 2.068 229 L HA 0.278 4.618 4.340 -0.000 0.000 0.204 229 L C -0.153 176.118 176.870 -0.999 0.000 1.076 229 L CA 1.109 55.512 54.840 -0.729 0.000 0.753 229 L CB 0.047 41.567 42.059 -0.898 0.000 0.910 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.033 118.909 119.950 -0.013 0.000 2.619 230 F HA 0.499 5.026 4.527 -0.000 0.000 0.308 230 F C -0.273 175.493 175.800 -0.056 0.000 1.097 230 F CA -1.029 56.955 58.000 -0.026 0.000 0.953 230 F CB 1.466 40.450 39.000 -0.027 0.000 1.287 230 F HN -0.152 nan 8.300 nan 0.000 0.446 231 R N 0.885 121.444 120.500 0.098 0.000 2.574 231 R HA 0.806 5.146 4.340 -0.000 0.000 0.288 231 R C -2.003 174.230 176.300 -0.111 0.000 1.004 231 R CA -0.512 55.562 56.100 -0.044 0.000 0.895 231 R CB 1.418 31.686 30.300 -0.054 0.000 1.191 231 R HN 0.804 nan 8.270 nan 0.000 0.444 232 c N 4.708 123.124 118.600 -0.306 0.000 2.358 232 c HA 0.790 5.360 4.570 -0.000 0.000 0.342 232 c C -0.108 173.806 174.090 -0.294 0.000 1.234 232 c CA -0.513 55.632 56.329 -0.306 0.000 1.969 232 c CB 0.371 42.583 42.510 -0.497 0.000 2.346 232 c HN 0.910 nan 8.230 nan 0.000 0.525 233 I N 5.011 125.468 120.570 -0.189 0.000 2.680 233 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 233 I C -1.738 174.277 176.117 -0.169 0.000 1.244 233 I CA -0.144 61.028 61.300 -0.215 0.000 1.042 233 I CB 1.756 39.642 38.000 -0.190 0.000 1.277 233 I HN 0.574 nan 8.210 nan 0.000 0.423 234 Q N 5.607 125.274 119.800 -0.222 0.000 2.323 234 Q HA 0.442 4.781 4.340 -0.000 0.000 0.271 234 Q C -1.254 174.630 176.000 -0.192 0.000 1.048 234 Q CA -0.861 54.849 55.803 -0.155 0.000 0.792 234 Q CB 2.642 31.327 28.738 -0.088 0.000 1.280 234 Q HN 0.611 nan 8.270 nan 0.000 0.441 235 N N 2.240 120.862 118.700 -0.130 0.000 2.518 235 N HA 0.285 5.025 4.740 -0.000 0.000 0.266 235 N C -0.319 175.143 175.510 -0.080 0.000 1.196 235 N CA 0.217 53.194 53.050 -0.122 0.000 0.947 235 N CB 0.704 39.159 38.487 -0.053 0.000 1.098 235 N HN 0.391 nan 8.380 nan 0.000 0.450 236 M N 2.309 121.865 119.600 -0.074 0.000 2.578 236 M HA 0.505 4.985 4.480 -0.000 0.000 0.321 236 M C -1.986 174.318 176.300 0.007 0.000 1.182 236 M CA -1.995 53.289 55.300 -0.027 0.000 0.965 236 M CB 1.101 33.680 32.600 -0.034 0.000 1.694 236 M HN 0.304 nan 8.290 nan 0.000 0.461 237 P HA 0.370 nan 4.420 nan 0.000 0.284 237 P C -0.425 176.892 177.300 0.028 0.000 1.292 237 P CA -0.241 62.874 63.100 0.024 0.000 0.800 237 P CB 1.340 33.053 31.700 0.022 0.000 1.188 238 E N -1.202 119.014 120.200 0.026 0.000 2.472 238 E HA 0.074 4.424 4.350 -0.000 0.000 0.196 238 E C -0.165 176.448 176.600 0.022 0.000 1.033 238 E CA 0.421 56.837 56.400 0.026 0.000 0.886 238 E CB 0.245 29.959 29.700 0.023 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.112 113.455 114.554 0.021 0.000 2.881 239 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 239 T C 0.045 174.758 174.700 0.021 0.000 0.990 239 T CA -0.825 61.286 62.100 0.019 0.000 0.976 239 T CB 1.118 69.996 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.690 121.926 121.223 0.022 0.000 3.573 240 L HA -0.093 4.247 4.340 -0.000 0.000 0.578 240 L C -2.455 174.432 176.870 0.029 0.000 1.299 240 L CA -0.601 54.253 54.840 0.024 0.000 0.914 240 L CB -1.469 40.603 42.059 0.021 0.000 1.563 240 L HN 0.519 nan 8.230 nan 0.000 0.860 241 P HA 0.235 nan 4.420 nan 0.000 0.271 241 P C -0.450 176.881 177.300 0.051 0.000 1.233 241 P CA 0.142 63.267 63.100 0.042 0.000 0.764 241 P CB 0.597 32.324 31.700 0.046 0.000 0.825 242 N N 2.284 121.017 118.700 0.055 0.000 2.751 242 N HA 0.211 4.951 4.740 -0.000 0.000 0.234 242 N C -1.338 174.215 175.510 0.072 0.000 1.403 242 N CA -0.474 52.612 53.050 0.060 0.000 0.747 242 N CB 0.258 38.772 38.487 0.045 0.000 1.326 242 N HN 0.187 nan 8.380 nan 0.000 0.532 243 N N 0.505 119.269 118.700 0.107 0.000 2.354 243 N HA 0.358 5.098 4.740 -0.000 0.000 0.287 243 N C -0.639 174.978 175.510 0.179 0.000 1.016 243 N CA -0.367 52.757 53.050 0.122 0.000 0.871 243 N CB 1.700 40.249 38.487 0.104 0.000 1.299 243 N HN 0.418 nan 8.380 nan 0.000 0.482 244 S N 0.298 116.083 115.700 0.142 0.000 2.672 244 S HA 0.586 5.056 4.470 -0.000 0.000 0.276 244 S C -0.178 174.547 174.600 0.208 0.000 1.207 244 S CA -0.567 57.721 58.200 0.147 0.000 1.002 244 S CB 1.433 64.700 63.200 0.112 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.423 121.175 118.600 0.253 0.000 2.505 245 c HA 0.653 5.223 4.570 -0.000 0.000 0.342 245 c C -1.447 172.839 174.090 0.327 0.000 1.121 245 c CA -0.576 55.927 56.329 0.291 0.000 1.306 245 c CB -0.113 42.626 42.510 0.381 0.000 1.897 245 c HN 0.910 nan 8.230 nan 0.000 0.446 246 Y N 3.714 124.094 120.300 0.132 0.000 2.429 246 Y HA 0.772 5.322 4.550 -0.000 0.000 0.342 246 Y C -0.171 175.788 175.900 0.099 0.000 1.004 246 Y CA -0.086 58.089 58.100 0.124 0.000 1.075 246 Y CB 1.753 40.285 38.460 0.119 0.000 1.214 246 Y HN 0.619 nan 8.280 nan 0.000 0.455 247 S N 3.607 119.127 115.700 -0.302 0.000 2.543 247 S HA 0.900 5.370 4.470 -0.000 0.000 0.273 247 S C -1.847 172.452 174.600 -0.503 0.000 1.152 247 S CA 0.020 58.104 58.200 -0.192 0.000 0.910 247 S CB 0.761 63.916 63.200 -0.075 0.000 1.105 247 S HN 1.285 nan 8.310 nan 0.000 0.465 248 A N 2.258 124.818 122.820 -0.433 0.000 2.604 248 A HA 0.980 5.300 4.320 -0.000 0.000 0.295 248 A C -0.122 176.953 177.584 -0.849 0.000 1.067 248 A CA -0.127 51.493 52.037 -0.695 0.000 0.683 248 A CB 1.193 19.929 19.000 -0.440 0.000 1.281 248 A HN 1.579 nan 8.150 nan 0.000 0.407 249 G N -0.368 107.661 108.800 -1.284 0.000 2.606 249 G HA2 0.591 4.551 3.960 -0.000 0.000 0.300 249 G HA3 0.591 4.551 3.960 -0.000 0.000 0.300 249 G C -1.509 173.354 174.900 -0.061 0.000 1.360 249 G CA -0.594 44.100 45.100 -0.676 0.000 0.783 249 G HN 0.772 nan 8.290 nan 0.000 0.484 250 I N 0.635 121.421 120.570 0.360 0.000 2.460 250 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 250 I C 0.356 176.755 176.117 0.469 0.000 0.989 250 I CA -0.688 60.866 61.300 0.423 0.000 1.173 250 I CB 1.872 40.079 38.000 0.344 0.000 1.338 250 I HN 0.730 nan 8.210 nan 0.000 0.456 251 A N 4.750 127.829 122.820 0.431 0.000 2.572 251 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 251 A C -1.173 176.624 177.584 0.355 0.000 1.072 251 A CA -0.761 51.473 52.037 0.328 0.000 0.691 251 A CB 1.837 20.961 19.000 0.207 0.000 1.291 251 A HN 0.602 nan 8.150 nan 0.000 0.404 252 K N 1.436 121.982 120.400 0.243 0.000 2.248 252 K HA 0.679 4.999 4.320 -0.000 0.000 0.281 252 K C -1.416 175.210 176.600 0.044 0.000 1.054 252 K CA 0.068 56.393 56.287 0.063 0.000 0.903 252 K CB 0.213 32.674 32.500 -0.065 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.924 124.196 121.223 0.082 0.000 2.346 253 L HA 0.503 4.843 4.340 -0.000 0.000 0.274 253 L C -0.307 176.558 176.870 -0.009 0.000 1.007 253 L CA -1.185 53.646 54.840 -0.015 0.000 0.818 253 L CB 1.997 43.930 42.059 -0.210 0.000 1.284 253 L HN 0.657 nan 8.230 nan 0.000 0.424 254 E N 1.335 121.494 120.200 -0.070 0.000 2.214 254 E HA 0.128 4.478 4.350 -0.000 0.000 0.274 254 E C -0.604 175.926 176.600 -0.117 0.000 0.977 254 E CA -0.554 55.796 56.400 -0.083 0.000 0.827 254 E CB 1.367 30.992 29.700 -0.125 0.000 1.130 254 E HN 0.448 nan 8.360 nan 0.000 0.394 255 E N 2.313 122.461 120.200 -0.086 0.000 2.491 255 E HA 0.080 4.430 4.350 -0.000 0.000 0.250 255 E C 0.237 176.752 176.600 -0.141 0.000 1.061 255 E CA 1.116 57.467 56.400 -0.081 0.000 0.942 255 E CB -0.320 29.357 29.700 -0.038 0.000 0.957 255 E HN 0.786 nan 8.360 nan 0.000 0.480 256 G N 4.281 113.002 108.800 -0.131 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 -0.134 174.681 174.900 -0.142 0.000 0.998 256 G CA -0.095 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 -0.159 0.000 2.357 257 D HA 0.521 5.161 4.640 -0.000 0.000 0.242 257 D C 0.475 176.694 176.300 -0.136 0.000 1.153 257 D CA 0.462 54.377 54.000 -0.143 0.000 0.918 257 D CB 0.818 41.527 40.800 -0.151 0.000 1.181 257 D HN 0.537 nan 8.370 nan 0.000 0.435 258 E N 0.224 120.361 120.200 -0.106 0.000 2.266 258 E HA 0.467 4.817 4.350 -0.000 0.000 0.268 258 E C -0.655 175.909 176.600 -0.060 0.000 0.879 258 E CA -0.686 55.661 56.400 -0.088 0.000 0.762 258 E CB 2.086 31.753 29.700 -0.056 0.000 1.199 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.790 123.986 121.223 -0.045 0.000 2.317 259 L HA 0.433 4.773 4.340 -0.000 0.000 0.281 259 L C -0.303 176.688 176.870 0.201 0.000 1.024 259 L CA -0.629 54.242 54.840 0.052 0.000 0.810 259 L CB 1.362 43.422 42.059 0.001 0.000 1.240 259 L HN 0.556 nan 8.230 nan 0.000 0.427 260 Q N 3.210 123.134 119.800 0.207 0.000 2.379 260 Q HA 0.623 4.963 4.340 -0.000 0.000 0.278 260 Q C -1.553 174.407 176.000 -0.067 0.000 1.068 260 Q CA -0.869 55.047 55.803 0.188 0.000 0.816 260 Q CB 2.995 31.851 28.738 0.197 0.000 1.387 260 Q HN 0.600 nan 8.270 nan 0.000 0.413 261 L N 1.968 123.022 121.223 -0.282 0.000 2.280 261 L HA 0.870 5.210 4.340 -0.000 0.000 0.287 261 L C -1.334 175.386 176.870 -0.251 0.000 1.023 261 L CA -0.507 54.066 54.840 -0.446 0.000 0.819 261 L CB 1.183 42.723 42.059 -0.864 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.332 128.966 122.820 -0.309 0.000 2.355 262 A HA 0.702 5.022 4.320 -0.000 0.000 0.317 262 A C -0.769 176.660 177.584 -0.258 0.000 1.094 262 A CA -0.581 51.096 52.037 -0.600 0.000 0.764 262 A CB 1.067 19.591 19.000 -0.794 0.000 1.230 262 A HN 0.717 nan 8.150 nan 0.000 0.448 263 I N 4.050 124.473 120.570 -0.244 0.000 2.330 263 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 263 I C -1.916 174.234 176.117 0.056 0.000 1.025 263 I CA -1.944 59.356 61.300 -0.001 0.000 1.197 263 I CB 1.889 39.920 38.000 0.051 0.000 1.358 263 I HN 0.440 nan 8.210 nan 0.000 0.467 264 P HA 0.125 nan 4.420 nan 0.000 0.235 264 P C -0.622 176.596 177.300 -0.135 0.000 1.765 264 P CA 0.104 63.185 63.100 -0.031 0.000 1.034 264 P CB -0.082 31.622 31.700 0.007 0.000 1.984 265 R N 0.850 121.293 120.500 -0.095 0.000 2.561 265 R HA 0.278 4.617 4.340 -0.000 0.000 0.266 265 R C -0.441 175.833 176.300 -0.043 0.000 1.091 265 R CA -0.744 55.312 56.100 -0.072 0.000 0.927 265 R CB 1.747 32.024 30.300 -0.039 0.000 1.240 265 R HN 0.251 nan 8.270 nan 0.000 0.449 266 E N 2.151 122.326 120.200 -0.041 0.000 2.344 266 E HA 0.003 4.353 4.350 -0.000 0.000 0.270 266 E C -0.024 176.578 176.600 0.004 0.000 1.021 266 E CA -0.068 56.324 56.400 -0.013 0.000 0.887 266 E CB 0.439 30.129 29.700 -0.017 0.000 0.997 266 E HN 0.391 nan 8.360 nan 0.000 0.429 267 N N 1.559 120.269 118.700 0.017 0.000 2.688 267 N HA -0.219 4.521 4.740 -0.000 0.000 0.258 267 N C -1.144 174.376 175.510 0.016 0.000 1.016 267 N CA 0.540 53.599 53.050 0.016 0.000 0.747 267 N CB -0.574 37.920 38.487 0.011 0.000 0.895 267 N HN 0.559 nan 8.380 nan 0.000 0.543 268 A N 1.333 124.166 122.820 0.021 0.000 2.498 268 A HA 0.120 4.440 4.320 -0.000 0.000 0.239 268 A C 0.686 178.289 177.584 0.032 0.000 1.068 268 A CA 0.252 52.314 52.037 0.042 0.000 0.766 268 A CB 0.384 19.426 19.000 0.070 0.000 1.003 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.677 121.509 119.800 0.054 0.000 2.503 269 Q HA 0.414 4.754 4.340 -0.000 0.000 0.227 269 Q C -0.168 175.848 176.000 0.027 0.000 1.109 269 Q CA 0.189 56.011 55.803 0.033 0.000 0.922 269 Q CB 0.354 29.115 28.738 0.038 0.000 1.249 269 Q HN 0.723 nan 8.270 nan 0.000 0.530 270 I N -2.386 118.159 120.570 -0.042 0.000 3.170 270 I HA 0.690 4.860 4.170 -0.000 0.000 0.312 270 I C -0.098 175.954 176.117 -0.108 0.000 1.085 270 I CA -1.145 60.078 61.300 -0.129 0.000 0.999 270 I CB 2.133 39.979 38.000 -0.255 0.000 1.233 270 I HN 0.117 nan 8.210 nan 0.000 0.467 271 S N 1.393 117.016 115.700 -0.129 0.000 2.525 271 S HA 0.574 5.044 4.470 -0.000 0.000 0.290 271 S C 0.017 174.564 174.600 -0.088 0.000 1.152 271 S CA -0.785 57.368 58.200 -0.078 0.000 1.072 271 S CB 0.919 64.090 63.200 -0.049 0.000 1.027 271 S HN 0.626 nan 8.310 nan 0.000 0.500 272 L N 3.170 124.359 121.223 -0.057 0.000 2.928 272 L HA 0.359 4.699 4.340 -0.000 0.000 0.246 272 L C -0.369 176.504 176.870 0.004 0.000 1.239 272 L CA -0.262 54.545 54.840 -0.054 0.000 1.035 272 L CB 0.039 42.056 42.059 -0.070 0.000 1.360 272 L HN 0.526 nan 8.230 nan 0.000 0.529 273 D N 0.704 121.120 120.400 0.027 0.000 2.308 273 D HA 0.109 4.749 4.640 -0.000 0.000 0.251 273 D C 1.250 177.624 176.300 0.124 0.000 1.127 273 D CA 0.110 54.149 54.000 0.065 0.000 0.876 273 D CB 2.268 43.104 40.800 0.060 0.000 1.176 273 D HN 0.170 nan 8.370 nan 0.000 0.446 274 G N 1.756 110.641 108.800 0.142 0.000 2.586 274 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 274 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 274 G C 0.821 175.876 174.900 0.258 0.000 1.128 274 G CA 0.315 45.543 45.100 0.212 0.000 0.774 274 G HN 0.501 nan 8.290 nan 0.000 0.543 275 D N -0.805 119.723 120.400 0.213 0.000 2.369 275 D HA 0.096 4.735 4.640 -0.000 0.000 0.211 275 D C 1.427 177.931 176.300 0.340 0.000 1.077 275 D CA -0.096 54.033 54.000 0.215 0.000 0.842 275 D CB 0.397 41.269 40.800 0.121 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.609 119.505 119.914 0.334 0.000 3.480 276 V HA 0.191 4.311 4.120 -0.000 0.000 0.263 276 V C -0.250 175.917 176.094 0.120 0.000 1.442 276 V CA 0.753 63.204 62.300 0.252 0.000 1.053 276 V CB 0.965 32.862 31.823 0.124 0.000 0.846 276 V HN 0.128 nan 8.190 nan 0.000 0.440 277 T N 3.006 117.662 114.554 0.170 0.000 2.963 277 T HA 0.599 4.949 4.350 -0.000 0.000 0.328 277 T C -0.964 173.925 174.700 0.315 0.000 1.048 277 T CA -0.183 61.935 62.100 0.031 0.000 1.033 277 T CB 0.427 69.279 68.868 -0.027 0.000 1.010 277 T HN 0.326 nan 8.240 nan 0.000 0.469 278 F N 1.052 121.168 119.950 0.278 0.000 2.664 278 F HA 0.935 5.462 4.527 -0.000 0.000 0.317 278 F C -1.687 174.111 175.800 -0.003 0.000 1.108 278 F CA -2.049 56.081 58.000 0.216 0.000 0.957 278 F CB 1.398 40.515 39.000 0.196 0.000 1.365 278 F HN 0.317 nan 8.300 nan 0.000 0.475 279 F N 0.685 120.414 119.950 -0.369 0.000 2.605 279 F HA 0.817 5.344 4.527 -0.000 0.000 0.320 279 F C -0.765 174.610 175.800 -0.709 0.000 1.159 279 F CA -1.098 56.479 58.000 -0.705 0.000 0.999 279 F CB 1.780 40.022 39.000 -1.265 0.000 1.258 279 F HN 0.991 nan 8.300 nan 0.000 0.464 280 G N 2.463 110.516 108.800 -1.246 0.000 2.660 280 G HA2 0.842 4.802 3.960 -0.000 0.000 0.290 280 G HA3 0.842 4.802 3.960 -0.000 0.000 0.290 280 G C -2.368 171.822 174.900 -1.182 0.000 1.432 280 G CA -0.388 43.956 45.100 -1.260 0.000 0.807 280 G HN 1.151 nan 8.290 nan 0.000 0.485 281 A N -0.547 121.946 122.820 -0.544 0.000 2.475 281 A HA 0.840 5.160 4.320 -0.000 0.000 0.301 281 A C -1.698 175.988 177.584 0.171 0.000 1.059 281 A CA -0.623 51.318 52.037 -0.161 0.000 0.710 281 A CB 2.093 20.949 19.000 -0.241 0.000 1.288 281 A HN 1.756 nan 8.150 nan 0.000 0.408 282 L N 0.888 122.340 121.223 0.382 0.000 2.385 282 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 282 L C -0.326 176.729 176.870 0.308 0.000 0.990 282 L CA -0.360 54.697 54.840 0.362 0.000 0.821 282 L CB 1.786 44.092 42.059 0.411 0.000 1.279 282 L HN 0.701 nan 8.230 nan 0.000 0.412 283 K N 5.225 125.689 120.400 0.108 0.000 2.276 283 K HA 0.498 4.818 4.320 -0.000 0.000 0.285 283 K C -0.998 175.497 176.600 -0.174 0.000 1.062 283 K CA -0.478 55.609 56.287 -0.334 0.000 0.918 283 K CB 0.556 32.773 32.500 -0.472 0.000 1.055 283 K HN 0.748 nan 8.250 nan 0.000 0.477 284 L N 5.183 126.307 121.223 -0.166 0.000 2.436 284 L HA 0.222 4.562 4.340 -0.000 0.000 0.265 284 L C 0.623 177.451 176.870 -0.070 0.000 1.168 284 L CA -0.657 54.150 54.840 -0.054 0.000 0.815 284 L CB 0.459 42.527 42.059 0.015 0.000 1.109 284 L HN 0.592 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.200 121.223 -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 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502