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_J 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 3.517 118.074 114.554 0.005 0.000 2.900 143 T HA 0.489 4.839 4.350 0.000 0.000 0.295 143 T C -0.701 174.006 174.700 0.011 0.000 1.044 143 T CA -0.528 61.578 62.100 0.011 0.000 0.995 143 T CB 2.415 71.295 68.868 0.019 0.000 1.072 143 T HN 0.684 nan 8.240 nan 0.000 0.473 144 Q N 2.389 122.201 119.800 0.019 0.000 2.421 144 Q HA 0.229 4.569 4.340 0.000 0.000 0.242 144 Q C -0.691 175.343 176.000 0.057 0.000 1.024 144 Q CA -0.677 55.140 55.803 0.023 0.000 0.891 144 Q CB 0.606 29.360 28.738 0.026 0.000 1.222 144 Q HN 0.515 nan 8.270 nan 0.000 0.483 145 D N 1.711 122.142 120.400 0.052 0.000 2.357 145 D HA 0.241 4.881 4.640 0.000 0.000 0.242 145 D C -0.097 176.279 176.300 0.125 0.000 1.153 145 D CA 0.052 54.105 54.000 0.087 0.000 0.918 145 D CB 0.802 41.650 40.800 0.079 0.000 1.181 145 D HN 0.605 nan 8.370 nan 0.000 0.435 146 C N -0.102 119.277 119.300 0.131 0.000 3.289 146 C HA 0.755 5.215 4.460 0.000 0.000 0.354 146 C C -1.215 173.720 174.990 -0.093 0.000 1.201 146 C CA -1.173 57.911 59.018 0.110 0.000 1.199 146 C CB 0.056 27.931 27.740 0.226 0.000 1.511 146 C HN 0.689 nan 8.230 nan 0.000 0.506 147 L N 1.389 122.456 121.223 -0.261 0.000 2.445 147 L HA 0.803 5.143 4.340 0.000 0.000 0.262 147 L C -0.983 175.513 176.870 -0.624 0.000 0.974 147 L CA -0.070 54.444 54.840 -0.543 0.000 0.822 147 L CB 2.021 43.866 42.059 -0.357 0.000 1.339 147 L HN 1.042 nan 8.230 nan 0.000 0.409 148 Q N 3.723 123.042 119.800 -0.803 0.000 2.372 148 Q HA 0.698 5.038 4.340 0.000 0.000 0.273 148 Q C -2.110 173.694 176.000 -0.328 0.000 1.078 148 Q CA -0.722 54.794 55.803 -0.478 0.000 0.806 148 Q CB 2.419 31.020 28.738 -0.228 0.000 1.332 148 Q HN 0.731 nan 8.270 nan 0.000 0.435 149 L N 4.414 125.469 121.223 -0.279 0.000 2.370 149 L HA 0.696 5.036 4.340 0.000 0.000 0.266 149 L C -0.447 176.472 176.870 0.081 0.000 1.002 149 L CA -1.055 53.696 54.840 -0.149 0.000 0.818 149 L CB 1.985 43.808 42.059 -0.393 0.000 1.325 149 L HN 0.670 nan 8.230 nan 0.000 0.418 150 I N -0.793 119.971 120.570 0.324 0.000 2.828 150 I HA 0.820 4.990 4.170 0.000 0.000 0.302 150 I C 0.057 176.511 176.117 0.561 0.000 1.101 150 I CA -0.996 60.587 61.300 0.471 0.000 1.031 150 I CB 2.058 40.239 38.000 0.302 0.000 1.231 150 I HN 0.625 nan 8.210 nan 0.000 0.427 151 A N 2.539 125.628 122.820 0.449 0.000 2.531 151 A HA 0.098 4.418 4.320 0.000 0.000 0.236 151 A C -0.273 177.361 177.584 0.084 0.000 1.062 151 A CA 0.285 52.389 52.037 0.111 0.000 0.760 151 A CB -0.127 18.861 19.000 -0.020 0.000 0.995 151 A HN 0.812 nan 8.150 nan 0.000 0.501 152 D N 1.591 121.993 120.400 0.004 0.000 2.467 152 D HA 0.297 4.937 4.640 0.000 0.000 0.220 152 D C 1.202 177.492 176.300 -0.017 0.000 1.103 152 D CA 0.322 54.333 54.000 0.018 0.000 0.886 152 D CB 0.349 41.161 40.800 0.021 0.000 1.025 152 D HN 0.378 nan 8.370 nan 0.000 0.514 153 S N 2.659 118.359 115.700 -0.000 0.000 2.537 153 S HA -0.114 4.356 4.470 0.000 0.000 0.240 153 S C 1.118 175.712 174.600 -0.009 0.000 0.981 153 S CA 0.384 58.578 58.200 -0.010 0.000 0.948 153 S CB 0.001 63.204 63.200 0.004 0.000 0.759 153 S HN 0.467 nan 8.310 nan 0.000 0.531 154 E N 1.094 121.292 120.200 -0.004 0.000 2.479 154 E HA 0.184 4.534 4.350 0.000 0.000 0.193 154 E C -0.135 176.458 176.600 -0.011 0.000 1.049 154 E CA 0.262 56.660 56.400 -0.003 0.000 0.870 154 E CB 0.395 30.099 29.700 0.006 0.000 0.944 154 E HN 0.443 nan 8.360 nan 0.000 0.492 155 T N 2.198 116.738 114.554 -0.023 0.000 2.907 155 T HA 0.399 4.749 4.350 0.000 0.000 0.292 155 T C -2.576 172.099 174.700 -0.043 0.000 1.043 155 T CA -1.348 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 -0.062 nan 8.240 nan 0.000 0.483 156 P HA 0.267 nan 4.420 nan 0.000 0.281 156 P C -0.168 177.101 177.300 -0.052 0.000 1.249 156 P CA -0.471 62.605 63.100 -0.040 0.000 0.810 156 P CB 0.315 32.000 31.700 -0.025 0.000 1.008 157 T N -0.201 114.319 114.554 -0.056 0.000 2.946 157 T HA 0.181 4.531 4.350 0.000 0.000 0.311 157 T C 0.695 175.382 174.700 -0.022 0.000 1.063 157 T CA -0.333 61.730 62.100 -0.060 0.000 1.139 157 T CB -0.278 68.558 68.868 -0.053 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.915 123.485 120.570 -0.000 0.000 2.371 158 I HA 0.169 4.339 4.170 0.000 0.000 0.290 158 I C 0.543 176.726 176.117 0.111 0.000 1.028 158 I CA -0.654 60.667 61.300 0.034 0.000 1.345 158 I CB 0.891 38.900 38.000 0.014 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.501 159 Q N 6.881 126.728 119.800 0.078 0.000 2.307 159 Q HA 0.388 4.728 4.340 0.000 0.000 0.262 159 Q C -0.588 175.480 176.000 0.113 0.000 0.961 159 Q CA -0.379 55.489 55.803 0.109 0.000 0.882 159 Q CB 2.168 30.942 28.738 0.059 0.000 1.264 159 Q HN 0.519 nan 8.270 nan 0.000 0.446 160 K N 0.856 121.374 120.400 0.196 0.000 3.278 160 K HA 0.279 4.599 4.320 0.000 0.000 0.200 160 K C -0.300 176.423 176.600 0.205 0.000 1.107 160 K CA -0.262 56.125 56.287 0.167 0.000 0.923 160 K CB 1.050 33.636 32.500 0.143 0.000 0.787 160 K HN 0.932 nan 8.250 nan 0.000 0.481 161 G N 0.998 109.878 108.800 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 0.380 175.324 174.900 0.074 0.000 0.563 161 G CA 0.379 45.532 45.100 0.088 0.000 0.945 161 G HN 0.358 nan 8.290 nan 0.000 0.470 162 S N 0.217 115.897 115.700 -0.033 0.000 1.811 162 S HA -0.265 4.205 4.470 0.000 0.000 0.234 162 S C 0.811 175.218 174.600 -0.322 0.000 0.947 162 S CA 2.109 60.175 58.200 -0.222 0.000 1.485 162 S CB -1.248 61.735 63.200 -0.361 0.000 1.892 162 S HN 1.365 nan 8.310 nan 0.000 0.542 163 Y N 1.005 121.332 120.300 0.045 0.000 2.528 163 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 163 Y C 0.527 176.438 175.900 0.019 0.000 1.093 163 Y CA -0.600 57.492 58.100 -0.012 0.000 1.134 163 Y CB 1.698 40.152 38.460 -0.012 0.000 1.253 163 Y HN -0.002 nan 8.280 nan 0.000 0.478 164 T N 2.879 117.465 114.554 0.053 0.000 2.879 164 T HA 0.494 4.844 4.350 0.000 0.000 0.290 164 T C -1.292 173.323 174.700 -0.142 0.000 0.993 164 T CA -0.683 61.445 62.100 0.048 0.000 0.975 164 T CB 0.258 69.131 68.868 0.009 0.000 0.981 164 T HN 0.203 nan 8.240 nan 0.000 0.439 165 F N 1.591 121.514 119.950 -0.044 0.000 2.450 165 F HA 0.567 5.094 4.527 0.000 0.000 0.332 165 F C 0.333 175.980 175.800 -0.254 0.000 1.093 165 F CA -1.159 56.770 58.000 -0.118 0.000 1.003 165 F CB 1.178 40.124 39.000 -0.090 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.666 124.394 119.914 -0.311 0.000 2.583 166 V HA 0.245 4.365 4.120 0.000 0.000 0.287 166 V C -1.998 173.580 176.094 -0.860 0.000 1.051 166 V CA -1.617 60.272 62.300 -0.686 0.000 1.010 166 V CB 0.955 32.060 31.823 -1.198 0.000 0.988 166 V HN 0.491 nan 8.190 nan 0.000 0.478 167 P HA 0.136 nan 4.420 nan 0.000 0.279 167 P C -0.899 176.174 177.300 -0.379 0.000 1.318 167 P CA -0.349 62.532 63.100 -0.366 0.000 0.819 167 P CB 0.239 31.826 31.700 -0.189 0.000 0.927 168 W N 4.070 125.393 121.300 0.039 0.000 2.237 168 W HA 0.455 5.115 4.660 0.000 0.000 0.335 168 W C 0.132 176.672 176.519 0.035 0.000 1.230 168 W CA -0.776 56.598 57.345 0.048 0.000 1.253 168 W CB 0.798 30.302 29.460 0.074 0.000 1.129 168 W HN 0.206 nan 8.180 nan 0.000 0.590 169 L N 3.752 125.190 121.223 0.358 0.000 2.410 169 L HA 0.467 4.807 4.340 0.000 0.000 0.270 169 L C -0.993 175.979 176.870 0.170 0.000 0.983 169 L CA -1.074 53.886 54.840 0.199 0.000 0.822 169 L CB 1.320 43.471 42.059 0.154 0.000 1.285 169 L HN 0.364 nan 8.230 nan 0.000 0.409 170 L N 3.360 124.643 121.223 0.101 0.000 2.534 170 L HA 0.197 4.537 4.340 0.000 0.000 0.271 170 L C 1.193 178.102 176.870 0.066 0.000 1.178 170 L CA 1.030 55.897 54.840 0.045 0.000 0.907 170 L CB 1.023 43.093 42.059 0.017 0.000 1.164 170 L HN 0.898 nan 8.230 nan 0.000 0.482 171 S N 5.134 120.864 115.700 0.051 0.000 2.371 171 S HA 0.206 4.676 4.470 0.000 0.000 0.221 171 S C 0.033 174.777 174.600 0.240 0.000 1.036 171 S CA 0.684 58.968 58.200 0.140 0.000 0.965 171 S CB -0.055 63.245 63.200 0.167 0.000 0.845 171 S HN 0.687 nan 8.310 nan 0.000 0.475 172 F N -0.198 119.758 119.950 0.010 0.000 2.725 172 F HA 0.594 5.121 4.527 0.000 0.000 0.311 172 F C -1.405 174.395 175.800 -0.000 0.000 1.121 172 F CA -1.193 56.811 58.000 0.008 0.000 0.978 172 F CB 0.866 39.872 39.000 0.010 0.000 1.274 172 F HN -0.061 nan 8.300 nan 0.000 0.440 173 K N 3.933 124.350 120.400 0.028 0.000 2.507 173 K HA 0.578 4.898 4.320 0.000 0.000 0.252 173 K C -1.704 174.979 176.600 0.137 0.000 0.943 173 K CA -0.752 55.491 56.287 -0.073 0.000 0.808 173 K CB 1.924 34.391 32.500 -0.055 0.000 1.142 173 K HN 1.019 nan 8.250 nan 0.000 0.426 174 R N 3.078 123.673 120.500 0.158 0.000 2.534 174 R HA 0.512 4.852 4.340 0.000 0.000 0.301 174 R C -0.344 176.021 176.300 0.109 0.000 0.961 174 R CA 0.478 56.696 56.100 0.196 0.000 0.871 174 R CB 1.512 31.998 30.300 0.311 0.000 1.170 174 R HN 0.952 nan 8.270 nan 0.000 0.446 175 G N 1.422 110.270 108.800 0.080 0.000 2.681 175 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 175 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 175 G C 0.059 174.984 174.900 0.043 0.000 1.353 175 G CA 0.020 45.155 45.100 0.058 0.000 0.872 175 G HN 0.766 nan 8.290 nan 0.000 0.557 176 S N -1.661 114.063 115.700 0.040 0.000 2.666 176 S HA 0.596 5.066 4.470 0.000 0.000 0.239 176 S C 2.002 176.625 174.600 0.038 0.000 1.031 176 S CA 1.087 59.305 58.200 0.031 0.000 1.015 176 S CB 0.883 64.098 63.200 0.026 0.000 0.981 176 S HN 2.115 nan 8.310 nan 0.000 0.547 177 A N 1.505 124.364 122.820 0.065 0.000 2.014 177 A HA 0.480 4.800 4.320 0.000 0.000 0.218 177 A C 0.730 178.368 177.584 0.090 0.000 1.163 177 A CA 0.561 52.665 52.037 0.111 0.000 0.652 177 A CB -0.242 18.869 19.000 0.185 0.000 0.808 177 A HN 0.545 nan 8.150 nan 0.000 0.449 178 L N -0.887 120.360 121.223 0.041 0.000 2.354 178 L HA 0.622 4.962 4.340 0.000 0.000 0.269 178 L C -0.466 176.361 176.870 -0.072 0.000 1.005 178 L CA -0.525 54.287 54.840 -0.046 0.000 0.819 178 L CB 2.156 44.169 42.059 -0.075 0.000 1.311 178 L HN 0.202 nan 8.230 nan 0.000 0.423 179 E N 0.643 120.783 120.200 -0.100 0.000 2.408 179 E HA 0.274 4.624 4.350 0.000 0.000 0.275 179 E C -1.599 174.939 176.600 -0.103 0.000 0.935 179 E CA -0.771 55.578 56.400 -0.085 0.000 0.775 179 E CB 2.941 32.607 29.700 -0.057 0.000 1.277 179 E HN 0.455 nan 8.360 nan 0.000 0.455 180 E N 2.291 122.443 120.200 -0.080 0.000 2.197 180 E HA 0.231 4.581 4.350 0.000 0.000 0.281 180 E C -1.270 175.310 176.600 -0.034 0.000 0.995 180 E CA -0.322 56.039 56.400 -0.065 0.000 0.808 180 E CB 1.160 30.834 29.700 -0.043 0.000 1.093 180 E HN 0.279 nan 8.360 nan 0.000 0.394 181 K N 4.384 124.770 120.400 -0.023 0.000 2.637 181 K HA 0.101 4.421 4.320 0.000 0.000 0.248 181 K C -1.046 175.555 176.600 0.001 0.000 0.971 181 K CA -0.283 55.995 56.287 -0.015 0.000 0.858 181 K CB 0.766 33.248 32.500 -0.030 0.000 1.170 181 K HN 0.654 nan 8.250 nan 0.000 0.443 182 E N 3.231 123.435 120.200 0.006 0.000 2.228 182 E HA -0.353 3.997 4.350 0.000 0.000 0.213 182 E C -0.465 176.155 176.600 0.033 0.000 1.282 182 E CA 0.721 57.124 56.400 0.006 0.000 0.707 182 E CB -1.117 28.572 29.700 -0.020 0.000 1.150 182 E HN 0.901 nan 8.360 nan 0.000 0.362 183 N N -0.666 118.086 118.700 0.087 0.000 2.741 183 N HA -0.209 4.531 4.740 0.000 0.000 0.251 183 N C -0.708 174.963 175.510 0.268 0.000 1.112 183 N CA 1.771 54.942 53.050 0.202 0.000 0.750 183 N CB -0.169 38.406 38.487 0.146 0.000 1.119 183 N HN 0.353 nan 8.380 nan 0.000 0.561 184 K N 0.039 120.524 120.400 0.142 0.000 2.480 184 K HA 0.571 4.891 4.320 0.000 0.000 0.258 184 K C -0.301 176.306 176.600 0.012 0.000 0.990 184 K CA -0.684 55.677 56.287 0.124 0.000 0.857 184 K CB 1.683 34.224 32.500 0.070 0.000 1.384 184 K HN -0.008 nan 8.250 nan 0.000 0.446 185 I N 2.569 123.111 120.570 -0.048 0.000 2.315 185 I HA 0.185 4.355 4.170 0.000 0.000 0.291 185 I C -0.795 175.224 176.117 -0.163 0.000 1.006 185 I CA -0.838 60.347 61.300 -0.192 0.000 1.265 185 I CB 0.964 38.725 38.000 -0.397 0.000 1.387 185 I HN 0.251 nan 8.210 nan 0.000 0.475 186 L N 8.585 129.718 121.223 -0.151 0.000 2.282 186 L HA 0.458 4.798 4.340 0.000 0.000 0.288 186 L C -0.406 176.365 176.870 -0.164 0.000 1.033 186 L CA -0.291 54.468 54.840 -0.135 0.000 0.807 186 L CB 1.514 43.519 42.059 -0.091 0.000 1.209 186 L HN 0.264 nan 8.230 nan 0.000 0.423 187 V N 6.326 126.125 119.914 -0.192 0.000 2.530 187 V HA 0.323 4.443 4.120 0.000 0.000 0.282 187 V C 0.777 176.812 176.094 -0.097 0.000 1.048 187 V CA -0.384 61.795 62.300 -0.203 0.000 0.997 187 V CB 0.961 32.616 31.823 -0.281 0.000 0.987 187 V HN 0.768 nan 8.190 nan 0.000 0.477 188 K N 2.803 123.181 120.400 -0.036 0.000 2.402 188 K HA 0.374 4.694 4.320 0.000 0.000 0.204 188 K C 0.016 176.633 176.600 0.028 0.000 1.056 188 K CA 0.101 56.383 56.287 -0.008 0.000 1.069 188 K CB 1.182 33.680 32.500 -0.003 0.000 0.888 188 K HN 0.698 nan 8.250 nan 0.000 0.546 189 E N 0.946 121.193 120.200 0.078 0.000 2.287 189 E HA 0.173 4.524 4.350 0.000 0.000 0.274 189 E C -1.235 175.455 176.600 0.150 0.000 0.896 189 E CA -0.238 56.220 56.400 0.097 0.000 0.788 189 E CB 1.884 31.645 29.700 0.101 0.000 1.244 189 E HN -0.139 nan 8.360 nan 0.000 0.408 190 T N 1.560 116.161 114.554 0.079 0.000 2.946 190 T HA 0.446 4.796 4.350 0.000 0.000 0.311 190 T C 0.339 175.081 174.700 0.070 0.000 1.063 190 T CA 0.519 62.663 62.100 0.073 0.000 1.139 190 T CB 0.781 69.657 68.868 0.013 0.000 0.994 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.151 109.998 108.800 0.077 0.000 2.317 191 G HA2 0.376 4.336 3.960 0.000 0.000 0.293 191 G HA3 0.376 4.336 3.960 0.000 0.000 0.293 191 G C -2.246 172.559 174.900 -0.159 0.000 1.287 191 G CA -0.988 44.043 45.100 -0.116 0.000 0.850 191 G HN 0.485 nan 8.290 nan 0.000 0.515 192 Y N -0.207 120.030 120.300 -0.105 0.000 2.320 192 Y HA 0.738 5.288 4.550 0.000 0.000 0.334 192 Y C -0.109 175.700 175.900 -0.153 0.000 1.055 192 Y CA -0.253 57.857 58.100 0.017 0.000 1.143 192 Y CB 1.367 39.838 38.460 0.019 0.000 1.193 192 Y HN 0.374 nan 8.280 nan 0.000 0.477 193 F N 2.743 122.843 119.950 0.249 0.000 2.579 193 F HA 0.422 4.949 4.527 0.000 0.000 0.324 193 F C -0.869 175.102 175.800 0.284 0.000 1.058 193 F CA -1.474 56.654 58.000 0.214 0.000 0.944 193 F CB 1.323 40.389 39.000 0.111 0.000 1.245 193 F HN 0.257 nan 8.300 nan 0.000 0.477 194 F N 4.062 124.206 119.950 0.324 0.000 2.361 194 F HA 0.667 5.194 4.527 0.000 0.000 0.364 194 F C -0.885 175.082 175.800 0.278 0.000 1.117 194 F CA -1.035 57.116 58.000 0.252 0.000 1.071 194 F CB 0.192 39.305 39.000 0.189 0.000 1.188 194 F HN 0.238 nan 8.300 nan 0.000 0.464 195 I N 7.580 127.985 120.570 -0.276 0.000 2.412 195 I HA 0.377 4.547 4.170 0.000 0.000 0.296 195 I C -1.099 174.731 176.117 -0.479 0.000 0.987 195 I CA -1.061 60.081 61.300 -0.263 0.000 1.180 195 I CB 1.442 39.442 38.000 0.000 0.000 1.340 195 I HN 0.596 nan 8.210 nan 0.000 0.455 196 Y N 2.708 122.777 120.300 -0.386 0.000 2.534 196 Y HA 0.915 5.465 4.550 0.000 0.000 0.345 196 Y C -0.526 175.296 175.900 -0.129 0.000 1.031 196 Y CA -1.212 56.648 58.100 -0.399 0.000 1.022 196 Y CB 1.822 40.096 38.460 -0.310 0.000 1.292 196 Y HN 0.619 nan 8.280 nan 0.000 0.459 197 G N 1.854 110.532 108.800 -0.203 0.000 2.766 197 G HA2 0.489 4.449 3.960 0.000 0.000 0.297 197 G HA3 0.489 4.449 3.960 0.000 0.000 0.297 197 G C -2.565 172.142 174.900 -0.322 0.000 1.431 197 G CA -0.942 44.055 45.100 -0.172 0.000 1.042 197 G HN 0.888 nan 8.290 nan 0.000 0.542 198 Q N 0.837 120.316 119.800 -0.535 0.000 2.359 198 Q HA 0.739 5.079 4.340 0.000 0.000 0.274 198 Q C -1.770 173.948 176.000 -0.470 0.000 1.074 198 Q CA -0.730 54.809 55.803 -0.441 0.000 0.810 198 Q CB 2.944 31.380 28.738 -0.502 0.000 1.342 198 Q HN 0.476 nan 8.270 nan 0.000 0.427 199 V N 3.365 123.110 119.914 -0.282 0.000 2.789 199 V HA 0.446 4.566 4.120 0.000 0.000 0.311 199 V C -1.210 174.677 176.094 -0.346 0.000 1.073 199 V CA -0.906 61.156 62.300 -0.396 0.000 0.921 199 V CB 1.873 33.319 31.823 -0.629 0.000 1.009 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 4.953 125.964 121.223 -0.354 0.000 2.262 200 L HA 0.580 4.920 4.340 0.000 0.000 0.288 200 L C -1.087 175.588 176.870 -0.325 0.000 1.035 200 L CA -0.034 54.686 54.840 -0.201 0.000 0.820 200 L CB 0.403 42.419 42.059 -0.072 0.000 1.204 200 L HN 0.541 nan 8.230 nan 0.000 0.424 201 Y N 2.537 122.843 120.300 0.010 0.000 2.308 201 Y HA 0.428 4.978 4.550 0.000 0.000 0.329 201 Y C 1.344 177.244 175.900 -0.000 0.000 1.111 201 Y CA -0.006 58.093 58.100 -0.001 0.000 1.179 201 Y CB 1.521 39.978 38.460 -0.005 0.000 1.201 201 Y HN 0.677 nan 8.280 nan 0.000 0.483 202 T N -2.376 112.249 114.554 0.119 0.000 3.288 202 T HA 0.127 4.477 4.350 0.000 0.000 0.293 202 T C -0.367 174.376 174.700 0.072 0.000 1.008 202 T CA -0.548 61.596 62.100 0.073 0.000 0.929 202 T CB -0.151 68.737 68.868 0.033 0.000 1.152 202 T HN 0.511 nan 8.240 nan 0.000 0.517 203 D N 1.282 121.744 120.400 0.104 0.000 2.255 203 D HA 0.307 4.947 4.640 0.000 0.000 0.249 203 D C 0.724 177.051 176.300 0.045 0.000 1.078 203 D CA -0.377 53.666 54.000 0.072 0.000 0.896 203 D CB 1.997 42.849 40.800 0.087 0.000 1.194 203 D HN 0.036 nan 8.370 nan 0.000 0.429 204 K N 0.668 121.089 120.400 0.036 0.000 2.365 204 K HA 0.046 4.366 4.320 0.000 0.000 0.197 204 K C 0.339 176.962 176.600 0.038 0.000 1.042 204 K CA 0.236 56.542 56.287 0.033 0.000 0.987 204 K CB -0.020 32.499 32.500 0.031 0.000 0.779 204 K HN 0.345 nan 8.250 nan 0.000 0.484 205 T N 1.027 115.601 114.554 0.033 0.000 2.939 205 T HA -0.128 4.223 4.350 0.000 0.000 0.319 205 T C 0.917 175.649 174.700 0.054 0.000 1.082 205 T CA 0.577 62.712 62.100 0.059 0.000 1.133 205 T CB 0.167 69.047 68.868 0.021 0.000 1.019 205 T HN 0.402 nan 8.240 nan 0.000 0.548 206 Y N 1.376 121.654 120.300 -0.038 0.000 2.298 206 Y HA 0.166 4.716 4.550 0.000 0.000 0.287 206 Y C 0.625 176.491 175.900 -0.056 0.000 1.164 206 Y CA 0.509 58.586 58.100 -0.039 0.000 1.229 206 Y CB 0.069 38.508 38.460 -0.035 0.000 0.977 206 Y HN 0.603 nan 8.280 nan 0.000 0.538 207 A N 1.398 123.685 122.820 -0.888 0.000 2.465 207 A HA 0.648 4.968 4.320 0.000 0.000 0.292 207 A C -0.926 176.321 177.584 -0.561 0.000 1.041 207 A CA -0.929 50.625 52.037 -0.806 0.000 0.718 207 A CB 1.063 19.359 19.000 -1.173 0.000 1.266 207 A HN 0.199 nan 8.150 nan 0.000 0.403 208 M N 0.910 120.208 119.600 -0.502 0.000 2.821 208 M HA 0.899 5.379 4.480 0.000 0.000 0.304 208 M C 0.506 176.328 176.300 -0.797 0.000 1.233 208 M CA -0.053 54.849 55.300 -0.664 0.000 0.851 208 M CB 1.671 33.770 32.600 -0.835 0.000 1.723 208 M HN 1.652 nan 8.290 nan 0.000 0.493 209 G N 0.102 108.324 108.800 -0.964 0.000 2.337 209 G HA2 0.437 4.397 3.960 0.000 0.000 0.298 209 G HA3 0.437 4.397 3.960 0.000 0.000 0.298 209 G C -1.992 172.856 174.900 -0.088 0.000 1.335 209 G CA -0.788 43.994 45.100 -0.529 0.000 0.875 209 G HN 1.097 nan 8.290 nan 0.000 0.579 210 H N -2.084 116.993 119.070 0.011 0.000 2.960 210 H HA 0.841 5.397 4.556 0.000 0.000 0.338 210 H C -0.913 174.397 175.328 -0.029 0.000 1.261 210 H CA -1.311 54.744 56.048 0.011 0.000 1.136 210 H CB 1.583 31.371 29.762 0.042 0.000 1.875 210 H HN 0.556 nan 8.280 nan 0.000 0.550 211 L N 1.438 122.703 121.223 0.070 0.000 2.362 211 L HA 0.472 4.812 4.340 0.000 0.000 0.275 211 L C -0.747 176.131 176.870 0.014 0.000 0.998 211 L CA -0.835 54.013 54.840 0.014 0.000 0.820 211 L CB 2.072 44.121 42.059 -0.017 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.291 123.894 120.570 0.055 0.000 2.307 212 I HA 0.252 4.422 4.170 0.000 0.000 0.287 212 I C -0.141 175.988 176.117 0.020 0.000 1.054 212 I CA -0.135 61.197 61.300 0.054 0.000 1.218 212 I CB 0.983 39.123 38.000 0.233 0.000 1.398 212 I HN 0.651 nan 8.210 nan 0.000 0.475 213 Q N 5.910 125.705 119.800 -0.009 0.000 2.248 213 Q HA 0.594 4.934 4.340 0.000 0.000 0.263 213 Q C -0.429 175.564 176.000 -0.012 0.000 1.007 213 Q CA -0.974 54.811 55.803 -0.031 0.000 0.877 213 Q CB 2.766 31.476 28.738 -0.047 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.148 121.623 120.500 -0.041 0.000 2.480 214 R HA 0.313 4.653 4.340 0.000 0.000 0.306 214 R C -1.182 175.092 176.300 -0.043 0.000 0.958 214 R CA -0.565 55.508 56.100 -0.045 0.000 0.861 214 R CB 0.909 31.170 30.300 -0.065 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.432 124.805 120.400 -0.044 0.000 2.300 215 K HA 0.200 4.520 4.320 0.000 0.000 0.264 215 K C -0.614 175.953 176.600 -0.055 0.000 1.083 215 K CA -0.483 55.778 56.287 -0.043 0.000 0.958 215 K CB 1.413 33.889 32.500 -0.040 0.000 1.318 215 K HN 0.390 nan 8.250 nan 0.000 0.448 216 K N 1.206 121.579 120.400 -0.044 0.000 2.489 216 K HA -0.057 4.263 4.320 0.000 0.000 0.278 216 K C 1.022 177.588 176.600 -0.057 0.000 1.000 216 K CA -0.186 56.074 56.287 -0.045 0.000 1.012 216 K CB 1.015 33.511 32.500 -0.006 0.000 0.903 216 K HN 0.256 nan 8.250 nan 0.000 0.485 217 V N 3.741 123.593 119.914 -0.103 0.000 2.878 217 V HA -0.063 4.057 4.120 0.000 0.000 0.250 217 V C 0.096 176.189 176.094 -0.001 0.000 1.075 217 V CA 0.941 63.176 62.300 -0.108 0.000 1.096 217 V CB -0.178 31.514 31.823 -0.219 0.000 0.724 217 V HN 0.655 nan 8.190 nan 0.000 0.467 218 H N -0.471 118.547 119.070 -0.088 0.000 2.504 218 H HA 0.618 5.174 4.556 0.000 0.000 0.322 218 H C -0.996 174.203 175.328 -0.214 0.000 1.055 218 H CA -0.768 55.176 56.048 -0.174 0.000 1.231 218 H CB 1.684 31.407 29.762 -0.066 0.000 1.417 218 H HN 0.170 nan 8.280 nan 0.000 0.472 219 V N 4.921 124.661 119.914 -0.290 0.000 2.638 219 V HA 0.306 4.426 4.120 0.000 0.000 0.306 219 V C -0.830 174.973 176.094 -0.485 0.000 1.052 219 V CA -0.818 61.345 62.300 -0.228 0.000 0.885 219 V CB 1.433 33.189 31.823 -0.110 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.920 121.876 119.950 0.010 0.000 2.508 220 F HA 0.782 5.309 4.527 0.000 0.000 0.325 220 F C 1.175 176.975 175.800 -0.000 0.000 1.090 220 F CA 0.413 58.411 58.000 -0.002 0.000 0.945 220 F CB 1.819 40.816 39.000 -0.005 0.000 1.156 220 F HN 0.843 nan 8.300 nan 0.000 0.463 221 G N 2.340 111.243 108.800 0.170 0.000 2.652 221 G HA2 -0.392 3.568 3.960 0.000 0.000 0.318 221 G HA3 -0.392 3.568 3.960 0.000 0.000 0.318 221 G C 0.555 175.494 174.900 0.065 0.000 1.295 221 G CA 0.781 45.941 45.100 0.099 0.000 0.999 221 G HN 0.892 nan 8.290 nan 0.000 0.548 222 D N 1.602 122.036 120.400 0.058 0.000 2.352 222 D HA 0.159 4.799 4.640 0.000 0.000 0.236 222 D C 0.732 177.058 176.300 0.044 0.000 1.148 222 D CA 0.504 54.529 54.000 0.040 0.000 0.844 222 D CB -0.308 40.510 40.800 0.031 0.000 0.933 222 D HN 0.680 nan 8.370 nan 0.000 0.507 223 E N 0.169 120.407 120.200 0.064 0.000 2.418 223 E HA 0.172 4.522 4.350 0.000 0.000 0.261 223 E C -0.093 176.530 176.600 0.038 0.000 1.070 223 E CA -0.179 56.260 56.400 0.064 0.000 0.931 223 E CB 1.054 30.818 29.700 0.106 0.000 0.954 223 E HN 0.264 nan 8.360 nan 0.000 0.439 224 L N 1.923 123.164 121.223 0.030 0.000 2.289 224 L HA 0.070 4.410 4.340 0.000 0.000 0.285 224 L C 1.437 178.313 176.870 0.011 0.000 1.049 224 L CA -0.191 54.659 54.840 0.016 0.000 0.804 224 L CB 1.448 43.514 42.059 0.013 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.691 118.391 115.700 0.001 0.000 2.453 225 S HA -0.009 4.462 4.470 0.000 0.000 0.231 225 S C 0.292 174.884 174.600 -0.014 0.000 1.005 225 S CA 0.149 58.344 58.200 -0.009 0.000 0.949 225 S CB -0.054 63.135 63.200 -0.017 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.510 226 L N 2.159 123.374 121.223 -0.013 0.000 2.305 226 L HA 0.643 4.983 4.340 0.000 0.000 0.284 226 L C -1.161 175.694 176.870 -0.024 0.000 1.013 226 L CA -0.565 54.261 54.840 -0.022 0.000 0.819 226 L CB 1.825 43.870 42.059 -0.024 0.000 1.227 226 L HN 0.017 nan 8.230 nan 0.000 0.417 227 V N 3.385 123.277 119.914 -0.037 0.000 2.604 227 V HA 0.485 4.605 4.120 0.000 0.000 0.305 227 V C -0.045 176.005 176.094 -0.075 0.000 1.043 227 V CA -0.605 61.666 62.300 -0.050 0.000 0.888 227 V CB 2.132 33.922 31.823 -0.054 0.000 0.995 227 V HN 0.763 nan 8.190 nan 0.000 0.429 228 T N 6.175 120.681 114.554 -0.080 0.000 2.727 228 T HA 0.388 4.739 4.350 0.000 0.000 0.298 228 T C 1.204 175.790 174.700 -0.190 0.000 0.942 228 T CA -0.186 61.854 62.100 -0.099 0.000 0.997 228 T CB 0.715 69.546 68.868 -0.061 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.365 123.405 121.223 -0.305 0.000 2.049 229 L HA 0.250 4.590 4.340 0.000 0.000 0.203 229 L C -0.100 176.168 176.870 -1.003 0.000 1.074 229 L CA 1.184 55.581 54.840 -0.738 0.000 0.749 229 L CB 0.007 41.512 42.059 -0.922 0.000 0.907 229 L HN 0.528 nan 8.230 nan 0.000 0.439 230 F N -1.029 118.914 119.950 -0.011 0.000 2.601 230 F HA 0.503 5.030 4.527 0.000 0.000 0.309 230 F C -0.248 175.519 175.800 -0.054 0.000 1.089 230 F CA -1.030 56.955 58.000 -0.025 0.000 0.940 230 F CB 1.480 40.464 39.000 -0.026 0.000 1.273 230 F HN -0.143 nan 8.300 nan 0.000 0.450 231 R N 0.922 121.484 120.500 0.104 0.000 2.574 231 R HA 0.798 5.138 4.340 0.000 0.000 0.288 231 R C -1.980 174.255 176.300 -0.109 0.000 1.004 231 R CA -0.520 55.557 56.100 -0.039 0.000 0.895 231 R CB 1.401 31.671 30.300 -0.049 0.000 1.191 231 R HN 0.795 nan 8.270 nan 0.000 0.444 232 c N 4.741 123.159 118.600 -0.304 0.000 2.358 232 c HA 0.778 5.348 4.570 0.000 0.000 0.342 232 c C -0.060 173.854 174.090 -0.295 0.000 1.234 232 c CA -0.485 55.656 56.329 -0.313 0.000 1.969 232 c CB 0.253 42.443 42.510 -0.534 0.000 2.346 232 c HN 0.906 nan 8.230 nan 0.000 0.525 233 I N 5.138 125.593 120.570 -0.191 0.000 2.680 233 I HA 0.402 4.572 4.170 0.000 0.000 0.291 233 I C -1.740 174.273 176.117 -0.172 0.000 1.244 233 I CA -0.148 61.022 61.300 -0.217 0.000 1.042 233 I CB 1.750 39.635 38.000 -0.192 0.000 1.277 233 I HN 0.570 nan 8.210 nan 0.000 0.423 234 Q N 5.660 125.325 119.800 -0.225 0.000 2.323 234 Q HA 0.438 4.778 4.340 0.000 0.000 0.271 234 Q C -1.255 174.630 176.000 -0.192 0.000 1.048 234 Q CA -0.857 54.851 55.803 -0.157 0.000 0.792 234 Q CB 2.641 31.323 28.738 -0.092 0.000 1.280 234 Q HN 0.611 nan 8.270 nan 0.000 0.441 235 N N 2.324 120.946 118.700 -0.130 0.000 2.513 235 N HA 0.277 5.017 4.740 0.000 0.000 0.268 235 N C -0.296 175.166 175.510 -0.079 0.000 1.180 235 N CA 0.251 53.229 53.050 -0.121 0.000 0.948 235 N CB 0.705 39.161 38.487 -0.051 0.000 1.083 235 N HN 0.395 nan 8.380 nan 0.000 0.455 236 M N 2.318 121.874 119.600 -0.073 0.000 2.578 236 M HA 0.505 4.985 4.480 0.000 0.000 0.321 236 M C -1.991 174.313 176.300 0.008 0.000 1.182 236 M CA -1.942 53.342 55.300 -0.027 0.000 0.965 236 M CB 1.108 33.688 32.600 -0.033 0.000 1.694 236 M HN 0.299 nan 8.290 nan 0.000 0.461 237 P HA 0.370 nan 4.420 nan 0.000 0.284 237 P C -0.439 176.878 177.300 0.028 0.000 1.292 237 P CA -0.239 62.875 63.100 0.024 0.000 0.800 237 P CB 1.335 33.048 31.700 0.022 0.000 1.188 238 E N -1.216 119.000 120.200 0.026 0.000 2.472 238 E HA 0.078 4.428 4.350 0.000 0.000 0.196 238 E C -0.180 176.433 176.600 0.022 0.000 1.033 238 E CA 0.392 56.807 56.400 0.026 0.000 0.886 238 E CB 0.257 29.971 29.700 0.023 0.000 0.944 238 E HN 0.513 nan 8.360 nan 0.000 0.492 239 T N -1.100 113.467 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 0.000 0.000 0.291 239 T C 0.060 174.773 174.700 0.021 0.000 0.990 239 T CA -0.829 61.283 62.100 0.019 0.000 0.976 239 T CB 1.145 70.023 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.623 121.859 121.223 0.022 0.000 3.573 240 L HA -0.095 4.245 4.340 0.000 0.000 0.578 240 L C -2.441 174.446 176.870 0.029 0.000 1.299 240 L CA -0.600 54.254 54.840 0.024 0.000 0.914 240 L CB -1.492 40.580 42.059 0.021 0.000 1.563 240 L HN 0.517 nan 8.230 nan 0.000 0.860 241 P HA 0.232 nan 4.420 nan 0.000 0.271 241 P C -0.436 176.894 177.300 0.051 0.000 1.226 241 P CA 0.146 63.271 63.100 0.042 0.000 0.765 241 P CB 0.593 32.321 31.700 0.046 0.000 0.835 242 N N 2.196 120.930 118.700 0.056 0.000 2.751 242 N HA 0.208 4.948 4.740 0.000 0.000 0.234 242 N C -1.362 174.192 175.510 0.073 0.000 1.403 242 N CA -0.468 52.619 53.050 0.061 0.000 0.747 242 N CB 0.235 38.749 38.487 0.045 0.000 1.326 242 N HN 0.193 nan 8.380 nan 0.000 0.532 243 N N 0.506 119.271 118.700 0.108 0.000 2.354 243 N HA 0.366 5.106 4.740 0.000 0.000 0.287 243 N C -0.639 174.980 175.510 0.182 0.000 1.016 243 N CA -0.361 52.763 53.050 0.123 0.000 0.871 243 N CB 1.715 40.264 38.487 0.103 0.000 1.299 243 N HN 0.421 nan 8.380 nan 0.000 0.482 244 S N 0.327 116.115 115.700 0.146 0.000 2.672 244 S HA 0.600 5.070 4.470 0.000 0.000 0.276 244 S C -0.198 174.528 174.600 0.211 0.000 1.207 244 S CA -0.563 57.729 58.200 0.153 0.000 1.002 244 S CB 1.465 64.734 63.200 0.115 0.000 0.998 244 S HN 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.269 121.024 118.600 0.258 0.000 2.505 245 c HA 0.659 5.229 4.570 0.000 0.000 0.342 245 c C -1.490 172.797 174.090 0.329 0.000 1.121 245 c CA -0.573 55.930 56.329 0.291 0.000 1.306 245 c CB -0.061 42.677 42.510 0.380 0.000 1.897 245 c HN 0.909 nan 8.230 nan 0.000 0.446 246 Y N 3.730 124.108 120.300 0.130 0.000 2.429 246 Y HA 0.772 5.322 4.550 0.000 0.000 0.342 246 Y C -0.176 175.781 175.900 0.094 0.000 1.004 246 Y CA -0.061 58.111 58.100 0.121 0.000 1.075 246 Y CB 1.763 40.292 38.460 0.115 0.000 1.214 246 Y HN 0.627 nan 8.280 nan 0.000 0.455 247 S N 3.574 119.101 115.700 -0.287 0.000 2.535 247 S HA 0.908 5.378 4.470 0.000 0.000 0.272 247 S C -1.834 172.464 174.600 -0.503 0.000 1.149 247 S CA 0.027 58.112 58.200 -0.191 0.000 0.888 247 S CB 0.841 63.993 63.200 -0.080 0.000 1.110 247 S HN 1.292 nan 8.310 nan 0.000 0.463 248 A N 2.131 124.683 122.820 -0.447 0.000 2.604 248 A HA 0.972 5.292 4.320 0.000 0.000 0.295 248 A C -0.152 176.911 177.584 -0.868 0.000 1.067 248 A CA -0.118 51.495 52.037 -0.707 0.000 0.683 248 A CB 1.124 19.855 19.000 -0.448 0.000 1.281 248 A HN 1.600 nan 8.150 nan 0.000 0.407 249 G N -0.409 107.627 108.800 -1.273 0.000 2.606 249 G HA2 0.590 4.550 3.960 0.000 0.000 0.300 249 G HA3 0.590 4.550 3.960 0.000 0.000 0.300 249 G C -1.526 173.350 174.900 -0.040 0.000 1.360 249 G CA -0.587 44.117 45.100 -0.660 0.000 0.783 249 G HN 0.785 nan 8.290 nan 0.000 0.484 250 I N 0.615 121.404 120.570 0.365 0.000 2.460 250 I HA 0.680 4.850 4.170 0.000 0.000 0.298 250 I C 0.371 176.768 176.117 0.467 0.000 0.989 250 I CA -0.682 60.873 61.300 0.426 0.000 1.173 250 I CB 1.883 40.092 38.000 0.348 0.000 1.338 250 I HN 0.744 nan 8.210 nan 0.000 0.456 251 A N 4.690 127.768 122.820 0.430 0.000 2.572 251 A HA 0.681 5.001 4.320 0.000 0.000 0.295 251 A C -1.195 176.599 177.584 0.350 0.000 1.072 251 A CA -0.762 51.471 52.037 0.326 0.000 0.691 251 A CB 1.830 20.951 19.000 0.202 0.000 1.291 251 A HN 0.601 nan 8.150 nan 0.000 0.404 252 K N 1.365 121.908 120.400 0.237 0.000 2.248 252 K HA 0.687 5.007 4.320 0.000 0.000 0.281 252 K C -1.405 175.217 176.600 0.037 0.000 1.054 252 K CA 0.064 56.379 56.287 0.048 0.000 0.903 252 K CB 0.237 32.685 32.500 -0.086 0.000 1.077 252 K HN 0.559 nan 8.250 nan 0.000 0.474 253 L N 2.857 124.125 121.223 0.076 0.000 2.346 253 L HA 0.510 4.850 4.340 0.000 0.000 0.274 253 L C -0.356 176.508 176.870 -0.010 0.000 1.007 253 L CA -1.189 53.644 54.840 -0.012 0.000 0.818 253 L CB 2.029 43.973 42.059 -0.192 0.000 1.284 253 L HN 0.657 nan 8.230 nan 0.000 0.424 254 E N 1.213 121.371 120.200 -0.071 0.000 2.202 254 E HA 0.136 4.486 4.350 0.000 0.000 0.272 254 E C -0.647 175.882 176.600 -0.119 0.000 0.951 254 E CA -0.569 55.780 56.400 -0.086 0.000 0.813 254 E CB 1.422 31.043 29.700 -0.132 0.000 1.151 254 E HN 0.444 nan 8.360 nan 0.000 0.398 255 E N 2.285 122.432 120.200 -0.089 0.000 2.614 255 E HA 0.077 4.427 4.350 0.000 0.000 0.245 255 E C 0.245 176.760 176.600 -0.142 0.000 1.039 255 E CA 1.148 57.499 56.400 -0.083 0.000 0.948 255 E CB -0.327 29.349 29.700 -0.041 0.000 0.937 255 E HN 0.785 nan 8.360 nan 0.000 0.498 256 G N 4.254 112.975 108.800 -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 -0.135 174.680 174.900 -0.140 0.000 0.998 256 G CA -0.091 44.928 45.100 -0.136 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.337 121.643 120.400 -0.157 0.000 2.357 257 D HA 0.523 5.163 4.640 0.000 0.000 0.242 257 D C 0.469 176.689 176.300 -0.134 0.000 1.153 257 D CA 0.452 54.367 54.000 -0.141 0.000 0.918 257 D CB 0.822 41.533 40.800 -0.149 0.000 1.181 257 D HN 0.532 nan 8.370 nan 0.000 0.435 258 E N 0.201 120.338 120.200 -0.105 0.000 2.248 258 E HA 0.464 4.814 4.350 0.000 0.000 0.267 258 E C -0.666 175.899 176.600 -0.059 0.000 0.877 258 E CA -0.675 55.673 56.400 -0.087 0.000 0.759 258 E CB 2.078 31.744 29.700 -0.055 0.000 1.182 258 E HN 0.180 nan 8.360 nan 0.000 0.418 259 L N 2.789 123.985 121.223 -0.045 0.000 2.325 259 L HA 0.444 4.784 4.340 0.000 0.000 0.278 259 L C -0.292 176.699 176.870 0.202 0.000 1.023 259 L CA -0.631 54.241 54.840 0.053 0.000 0.811 259 L CB 1.371 43.432 42.059 0.004 0.000 1.249 259 L HN 0.557 nan 8.230 nan 0.000 0.431 260 Q N 3.144 123.068 119.800 0.206 0.000 2.379 260 Q HA 0.638 4.978 4.340 0.000 0.000 0.278 260 Q C -1.593 174.362 176.000 -0.075 0.000 1.068 260 Q CA -0.879 55.030 55.803 0.177 0.000 0.816 260 Q CB 2.996 31.849 28.738 0.190 0.000 1.387 260 Q HN 0.602 nan 8.270 nan 0.000 0.413 261 L N 1.871 122.929 121.223 -0.275 0.000 2.298 261 L HA 0.885 5.225 4.340 0.000 0.000 0.284 261 L C -1.394 175.326 176.870 -0.251 0.000 1.013 261 L CA -0.529 54.053 54.840 -0.431 0.000 0.824 261 L CB 1.295 42.845 42.059 -0.848 0.000 1.221 261 L HN 0.923 nan 8.230 nan 0.000 0.418 262 A N 6.333 128.966 122.820 -0.312 0.000 2.355 262 A HA 0.697 5.017 4.320 0.000 0.000 0.317 262 A C -0.788 176.641 177.584 -0.258 0.000 1.094 262 A CA -0.570 51.105 52.037 -0.603 0.000 0.764 262 A CB 1.072 19.600 19.000 -0.786 0.000 1.230 262 A HN 0.712 nan 8.150 nan 0.000 0.448 263 I N 4.126 124.551 120.570 -0.242 0.000 2.306 263 I HA 0.272 4.442 4.170 0.000 0.000 0.288 263 I C -1.886 174.262 176.117 0.052 0.000 1.036 263 I CA -1.940 59.360 61.300 -0.001 0.000 1.221 263 I CB 1.853 39.881 38.000 0.047 0.000 1.385 263 I HN 0.440 nan 8.210 nan 0.000 0.472 264 P HA 0.117 nan 4.420 nan 0.000 0.231 264 P C -0.597 176.617 177.300 -0.145 0.000 1.756 264 P CA 0.136 63.204 63.100 -0.052 0.000 0.990 264 P CB -0.107 31.587 31.700 -0.009 0.000 1.973 265 R N 0.687 121.127 120.500 -0.100 0.000 2.561 265 R HA 0.288 4.628 4.340 0.000 0.000 0.266 265 R C -0.425 175.848 176.300 -0.045 0.000 1.091 265 R CA -0.765 55.290 56.100 -0.075 0.000 0.927 265 R CB 1.786 32.062 30.300 -0.040 0.000 1.240 265 R HN 0.227 nan 8.270 nan 0.000 0.449 266 E N 2.140 122.315 120.200 -0.042 0.000 2.344 266 E HA 0.000 4.350 4.350 0.000 0.000 0.270 266 E C -0.059 176.543 176.600 0.004 0.000 1.021 266 E CA -0.068 56.324 56.400 -0.014 0.000 0.887 266 E CB 0.436 30.125 29.700 -0.018 0.000 0.997 266 E HN 0.391 nan 8.360 nan 0.000 0.429 267 N N 1.562 120.272 118.700 0.016 0.000 2.688 267 N HA -0.218 4.522 4.740 0.000 0.000 0.258 267 N C -1.156 174.363 175.510 0.015 0.000 1.016 267 N CA 0.549 53.608 53.050 0.015 0.000 0.747 267 N CB -0.569 37.925 38.487 0.011 0.000 0.895 267 N HN 0.557 nan 8.380 nan 0.000 0.543 268 A N 1.383 124.216 122.820 0.021 0.000 2.483 268 A HA 0.144 4.464 4.320 0.000 0.000 0.238 268 A C 0.666 178.269 177.584 0.031 0.000 1.070 268 A CA 0.217 52.278 52.037 0.041 0.000 0.770 268 A CB 0.399 19.441 19.000 0.070 0.000 1.008 268 A HN 0.342 nan 8.150 nan 0.000 0.497 269 Q N 1.616 121.447 119.800 0.053 0.000 2.456 269 Q HA 0.422 4.762 4.340 0.000 0.000 0.234 269 Q C -0.204 175.810 176.000 0.024 0.000 1.061 269 Q CA 0.176 55.997 55.803 0.031 0.000 0.896 269 Q CB 0.410 29.170 28.738 0.037 0.000 1.233 269 Q HN 0.720 nan 8.270 nan 0.000 0.506 270 I N -2.376 118.167 120.570 -0.045 0.000 3.170 270 I HA 0.688 4.858 4.170 0.000 0.000 0.312 270 I C -0.109 175.942 176.117 -0.109 0.000 1.085 270 I CA -1.152 60.068 61.300 -0.133 0.000 0.999 270 I CB 2.136 39.979 38.000 -0.262 0.000 1.233 270 I HN 0.117 nan 8.210 nan 0.000 0.467 271 S N 1.426 117.048 115.700 -0.129 0.000 2.489 271 S HA 0.569 5.039 4.470 0.000 0.000 0.291 271 S C 0.014 174.563 174.600 -0.086 0.000 1.151 271 S CA -0.781 57.373 58.200 -0.077 0.000 1.082 271 S CB 0.856 64.027 63.200 -0.048 0.000 1.019 271 S HN 0.619 nan 8.310 nan 0.000 0.492 272 L N 3.329 124.518 121.223 -0.057 0.000 2.928 272 L HA 0.358 4.699 4.340 0.000 0.000 0.246 272 L C -0.334 176.539 176.870 0.005 0.000 1.239 272 L CA -0.265 54.544 54.840 -0.053 0.000 1.035 272 L CB -0.002 42.015 42.059 -0.070 0.000 1.360 272 L HN 0.523 nan 8.230 nan 0.000 0.529 273 D N 0.644 121.061 120.400 0.028 0.000 2.308 273 D HA 0.115 4.755 4.640 0.000 0.000 0.251 273 D C 1.230 177.603 176.300 0.122 0.000 1.127 273 D CA 0.099 54.138 54.000 0.065 0.000 0.876 273 D CB 2.285 43.121 40.800 0.060 0.000 1.176 273 D HN 0.169 nan 8.370 nan 0.000 0.446 274 G N 1.611 110.495 108.800 0.141 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 0.811 175.862 174.900 0.252 0.000 1.132 274 G CA 0.270 45.495 45.100 0.209 0.000 0.782 274 G HN 0.499 nan 8.290 nan 0.000 0.538 275 D N -0.771 119.753 120.400 0.208 0.000 2.369 275 D HA 0.094 4.734 4.640 0.000 0.000 0.211 275 D C 1.413 177.913 176.300 0.333 0.000 1.077 275 D CA -0.090 54.034 54.000 0.206 0.000 0.842 275 D CB 0.430 41.300 40.800 0.116 0.000 0.947 275 D HN 0.165 nan 8.370 nan 0.000 0.509 276 V N -0.628 119.489 119.914 0.339 0.000 3.408 276 V HA 0.184 4.304 4.120 0.000 0.000 0.263 276 V C -0.266 175.908 176.094 0.133 0.000 1.503 276 V CA 0.747 63.202 62.300 0.258 0.000 1.046 276 V CB 1.002 32.901 31.823 0.127 0.000 0.851 276 V HN 0.126 nan 8.190 nan 0.000 0.435 277 T N 3.007 117.669 114.554 0.181 0.000 2.963 277 T HA 0.613 4.963 4.350 0.000 0.000 0.328 277 T C -0.971 173.925 174.700 0.328 0.000 1.048 277 T CA -0.181 61.946 62.100 0.044 0.000 1.033 277 T CB 0.490 69.346 68.868 -0.019 0.000 1.010 277 T HN 0.329 nan 8.240 nan 0.000 0.469 278 F N 1.133 121.251 119.950 0.280 0.000 2.664 278 F HA 0.933 5.460 4.527 0.000 0.000 0.317 278 F C -1.739 174.062 175.800 0.002 0.000 1.108 278 F CA -2.012 56.118 58.000 0.218 0.000 0.957 278 F CB 1.403 40.520 39.000 0.195 0.000 1.365 278 F HN 0.333 nan 8.300 nan 0.000 0.475 279 F N 0.611 120.341 119.950 -0.367 0.000 2.604 279 F HA 0.820 5.347 4.527 0.000 0.000 0.316 279 F C -0.790 174.588 175.800 -0.703 0.000 1.136 279 F CA -1.059 56.526 58.000 -0.693 0.000 0.989 279 F CB 1.812 40.073 39.000 -1.232 0.000 1.258 279 F HN 1.005 nan 8.300 nan 0.000 0.451 280 G N 2.418 110.472 108.800 -1.243 0.000 2.660 280 G HA2 0.837 4.797 3.960 0.000 0.000 0.290 280 G HA3 0.837 4.797 3.960 0.000 0.000 0.290 280 G C -2.401 171.789 174.900 -1.184 0.000 1.432 280 G CA -0.366 43.978 45.100 -1.260 0.000 0.807 280 G HN 1.182 nan 8.290 nan 0.000 0.485 281 A N -0.499 121.992 122.820 -0.547 0.000 2.475 281 A HA 0.837 5.157 4.320 0.000 0.000 0.301 281 A C -1.696 175.988 177.584 0.167 0.000 1.059 281 A CA -0.622 51.320 52.037 -0.159 0.000 0.710 281 A CB 2.086 20.941 19.000 -0.242 0.000 1.288 281 A HN 1.776 nan 8.150 nan 0.000 0.408 282 L N 0.959 122.410 121.223 0.380 0.000 2.385 282 L HA 0.639 4.979 4.340 0.000 0.000 0.273 282 L C -0.312 176.747 176.870 0.315 0.000 0.990 282 L CA -0.365 54.693 54.840 0.363 0.000 0.821 282 L CB 1.766 44.073 42.059 0.414 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.252 125.725 120.400 0.121 0.000 2.276 283 K HA 0.494 4.814 4.320 0.000 0.000 0.285 283 K C -0.962 175.537 176.600 -0.168 0.000 1.062 283 K CA -0.478 55.620 56.287 -0.314 0.000 0.918 283 K CB 0.543 32.772 32.500 -0.452 0.000 1.055 283 K HN 0.750 nan 8.250 nan 0.000 0.477 284 L N 5.114 126.240 121.223 -0.162 0.000 2.436 284 L HA 0.211 4.551 4.340 0.000 0.000 0.265 284 L C 0.649 177.478 176.870 -0.068 0.000 1.168 284 L CA -0.630 54.179 54.840 -0.052 0.000 0.815 284 L CB 0.409 42.478 42.059 0.017 0.000 1.109 284 L HN 0.592 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.036 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 -0.026 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502