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_Y 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 3.520 118.076 114.554 0.004 0.000 2.900 143 T HA 0.487 4.837 4.350 -0.000 0.000 0.295 143 T C -0.703 174.003 174.700 0.010 0.000 1.044 143 T CA -0.527 61.578 62.100 0.009 0.000 0.995 143 T CB 2.404 71.283 68.868 0.018 0.000 1.072 143 T HN 0.685 nan 8.240 nan 0.000 0.473 144 Q N 2.402 122.213 119.800 0.018 0.000 2.421 144 Q HA 0.228 4.568 4.340 -0.000 0.000 0.242 144 Q C -0.686 175.348 176.000 0.056 0.000 1.024 144 Q CA -0.674 55.142 55.803 0.022 0.000 0.891 144 Q CB 0.603 29.355 28.738 0.024 0.000 1.222 144 Q HN 0.514 nan 8.270 nan 0.000 0.483 145 D N 1.723 122.154 120.400 0.051 0.000 2.357 145 D HA 0.246 4.886 4.640 -0.000 0.000 0.242 145 D C -0.100 176.275 176.300 0.125 0.000 1.153 145 D CA 0.039 54.092 54.000 0.087 0.000 0.918 145 D CB 0.816 41.663 40.800 0.079 0.000 1.181 145 D HN 0.605 nan 8.370 nan 0.000 0.435 146 C N -0.092 119.287 119.300 0.131 0.000 3.289 146 C HA 0.751 5.211 4.460 -0.000 0.000 0.354 146 C C -1.210 173.721 174.990 -0.098 0.000 1.201 146 C CA -1.170 57.914 59.018 0.109 0.000 1.199 146 C CB 0.037 27.911 27.740 0.223 0.000 1.511 146 C HN 0.685 nan 8.230 nan 0.000 0.506 147 L N 1.453 122.516 121.223 -0.266 0.000 2.422 147 L HA 0.801 5.141 4.340 -0.000 0.000 0.264 147 L C -0.944 175.549 176.870 -0.627 0.000 0.984 147 L CA -0.068 54.444 54.840 -0.546 0.000 0.819 147 L CB 2.007 43.851 42.059 -0.358 0.000 1.330 147 L HN 1.036 nan 8.230 nan 0.000 0.410 148 Q N 3.740 123.057 119.800 -0.804 0.000 2.372 148 Q HA 0.694 5.034 4.340 -0.000 0.000 0.273 148 Q C -2.101 173.703 176.000 -0.327 0.000 1.078 148 Q CA -0.722 54.791 55.803 -0.482 0.000 0.806 148 Q CB 2.426 31.022 28.738 -0.237 0.000 1.332 148 Q HN 0.725 nan 8.270 nan 0.000 0.435 149 L N 4.346 125.401 121.223 -0.281 0.000 2.370 149 L HA 0.698 5.038 4.340 -0.000 0.000 0.266 149 L C -0.445 176.475 176.870 0.083 0.000 1.002 149 L CA -1.050 53.700 54.840 -0.150 0.000 0.818 149 L CB 2.003 43.819 42.059 -0.405 0.000 1.325 149 L HN 0.668 nan 8.230 nan 0.000 0.418 150 I N -0.840 119.929 120.570 0.331 0.000 2.828 150 I HA 0.819 4.988 4.170 -0.000 0.000 0.302 150 I C 0.041 176.501 176.117 0.571 0.000 1.101 150 I CA -1.009 60.581 61.300 0.482 0.000 1.031 150 I CB 2.062 40.247 38.000 0.309 0.000 1.231 150 I HN 0.624 nan 8.210 nan 0.000 0.427 151 A N 2.504 125.593 122.820 0.448 0.000 2.540 151 A HA 0.094 4.414 4.320 -0.000 0.000 0.239 151 A C -0.263 177.370 177.584 0.081 0.000 1.061 151 A CA 0.294 52.392 52.037 0.101 0.000 0.758 151 A CB -0.145 18.837 19.000 -0.029 0.000 0.991 151 A HN 0.809 nan 8.150 nan 0.000 0.502 152 D N 1.673 122.074 120.400 0.002 0.000 2.485 152 D HA 0.291 4.930 4.640 -0.000 0.000 0.221 152 D C 1.226 177.517 176.300 -0.017 0.000 1.112 152 D CA 0.334 54.345 54.000 0.018 0.000 0.911 152 D CB 0.312 41.125 40.800 0.022 0.000 1.019 152 D HN 0.385 nan 8.370 nan 0.000 0.516 153 S N 2.634 118.334 115.700 -0.001 0.000 2.537 153 S HA -0.124 4.346 4.470 -0.000 0.000 0.240 153 S C 1.118 175.713 174.600 -0.009 0.000 0.981 153 S CA 0.425 58.619 58.200 -0.010 0.000 0.948 153 S CB -0.012 63.191 63.200 0.005 0.000 0.759 153 S HN 0.466 nan 8.310 nan 0.000 0.531 154 E N 1.062 121.259 120.200 -0.004 0.000 2.479 154 E HA 0.189 4.539 4.350 -0.000 0.000 0.193 154 E C -0.145 176.449 176.600 -0.010 0.000 1.049 154 E CA 0.254 56.653 56.400 -0.002 0.000 0.870 154 E CB 0.406 30.110 29.700 0.007 0.000 0.944 154 E HN 0.447 nan 8.360 nan 0.000 0.492 155 T N 2.165 116.706 114.554 -0.022 0.000 2.907 155 T HA 0.395 4.745 4.350 -0.000 0.000 0.292 155 T C -2.594 172.081 174.700 -0.042 0.000 1.043 155 T CA -1.343 60.740 62.100 -0.029 0.000 1.003 155 T CB 2.688 71.537 68.868 -0.032 0.000 1.084 155 T HN -0.066 nan 8.240 nan 0.000 0.483 156 P HA 0.264 nan 4.420 nan 0.000 0.281 156 P C -0.144 177.126 177.300 -0.051 0.000 1.249 156 P CA -0.461 62.616 63.100 -0.038 0.000 0.810 156 P CB 0.300 31.985 31.700 -0.024 0.000 1.008 157 T N -0.186 114.335 114.554 -0.054 0.000 2.946 157 T HA 0.180 4.529 4.350 -0.000 0.000 0.311 157 T C 0.692 175.381 174.700 -0.019 0.000 1.063 157 T CA -0.335 61.730 62.100 -0.058 0.000 1.139 157 T CB -0.268 68.570 68.868 -0.051 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.890 123.463 120.570 0.005 0.000 2.371 158 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 158 I C 0.522 176.711 176.117 0.120 0.000 1.028 158 I CA -0.662 60.663 61.300 0.041 0.000 1.345 158 I CB 0.911 38.923 38.000 0.021 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.501 159 Q N 6.891 126.742 119.800 0.084 0.000 2.290 159 Q HA 0.382 4.722 4.340 -0.000 0.000 0.259 159 Q C -0.586 175.485 176.000 0.118 0.000 0.941 159 Q CA -0.354 55.517 55.803 0.113 0.000 0.912 159 Q CB 2.108 30.884 28.738 0.062 0.000 1.244 159 Q HN 0.516 nan 8.270 nan 0.000 0.441 160 K N 0.874 121.396 120.400 0.205 0.000 3.309 160 K HA 0.282 4.602 4.320 -0.000 0.000 0.187 160 K C -0.292 176.434 176.600 0.210 0.000 1.085 160 K CA -0.269 56.123 56.287 0.175 0.000 0.867 160 K CB 1.041 33.634 32.500 0.155 0.000 0.846 160 K HN 0.927 nan 8.250 nan 0.000 0.522 161 G N 0.992 109.872 108.800 0.134 0.000 3.106 161 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.352 161 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.352 161 G C 0.380 175.322 174.900 0.070 0.000 0.563 161 G CA 0.388 45.540 45.100 0.087 0.000 0.945 161 G HN 0.365 nan 8.290 nan 0.000 0.470 162 S N 0.212 115.891 115.700 -0.037 0.000 1.811 162 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 162 S C 0.785 175.193 174.600 -0.319 0.000 0.947 162 S CA 2.102 60.166 58.200 -0.227 0.000 1.485 162 S CB -1.248 61.726 63.200 -0.375 0.000 1.892 162 S HN 1.371 nan 8.310 nan 0.000 0.542 163 Y N 0.994 121.319 120.300 0.042 0.000 2.528 163 Y HA 0.640 5.190 4.550 -0.000 0.000 0.335 163 Y C 0.496 176.405 175.900 0.016 0.000 1.093 163 Y CA -0.633 57.456 58.100 -0.018 0.000 1.134 163 Y CB 1.750 40.194 38.460 -0.026 0.000 1.253 163 Y HN -0.007 nan 8.280 nan 0.000 0.478 164 T N 2.981 117.564 114.554 0.049 0.000 2.841 164 T HA 0.503 4.853 4.350 -0.000 0.000 0.285 164 T C -1.289 173.314 174.700 -0.162 0.000 0.991 164 T CA -0.685 61.440 62.100 0.042 0.000 0.966 164 T CB 0.282 69.156 68.868 0.010 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.599 121.523 119.950 -0.043 0.000 2.450 165 F HA 0.551 5.078 4.527 -0.000 0.000 0.332 165 F C 0.309 175.958 175.800 -0.251 0.000 1.093 165 F CA -1.166 56.764 58.000 -0.116 0.000 1.003 165 F CB 1.211 40.158 39.000 -0.089 0.000 1.151 165 F HN 0.191 nan 8.300 nan 0.000 0.474 166 V N 4.861 124.592 119.914 -0.304 0.000 2.583 166 V HA 0.227 4.347 4.120 -0.000 0.000 0.287 166 V C -1.979 173.601 176.094 -0.858 0.000 1.051 166 V CA -1.585 60.306 62.300 -0.681 0.000 1.010 166 V CB 0.861 31.970 31.823 -1.191 0.000 0.988 166 V HN 0.486 nan 8.190 nan 0.000 0.478 167 P HA 0.130 nan 4.420 nan 0.000 0.279 167 P C -0.880 176.197 177.300 -0.372 0.000 1.318 167 P CA -0.338 62.546 63.100 -0.360 0.000 0.819 167 P CB 0.228 31.818 31.700 -0.183 0.000 0.927 168 W N 4.078 125.403 121.300 0.042 0.000 2.251 168 W HA 0.454 5.114 4.660 -0.000 0.000 0.329 168 W C 0.131 176.672 176.519 0.036 0.000 1.234 168 W CA -0.788 56.587 57.345 0.050 0.000 1.228 168 W CB 0.799 30.305 29.460 0.077 0.000 1.135 168 W HN 0.205 nan 8.180 nan 0.000 0.576 169 L N 3.797 125.239 121.223 0.365 0.000 2.410 169 L HA 0.463 4.802 4.340 -0.000 0.000 0.270 169 L C -0.962 176.012 176.870 0.173 0.000 0.983 169 L CA -1.080 53.882 54.840 0.203 0.000 0.822 169 L CB 1.305 43.458 42.059 0.157 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.400 124.684 121.223 0.102 0.000 2.562 170 L HA 0.174 4.514 4.340 -0.000 0.000 0.271 170 L C 1.224 178.134 176.870 0.067 0.000 1.167 170 L CA 1.048 55.916 54.840 0.045 0.000 0.917 170 L CB 0.943 43.013 42.059 0.019 0.000 1.187 170 L HN 0.903 nan 8.230 nan 0.000 0.482 171 S N 5.211 120.942 115.700 0.052 0.000 2.356 171 S HA 0.187 4.657 4.470 -0.000 0.000 0.219 171 S C 0.070 174.815 174.600 0.242 0.000 1.036 171 S CA 0.735 59.020 58.200 0.142 0.000 0.965 171 S CB -0.060 63.242 63.200 0.170 0.000 0.864 171 S HN 0.690 nan 8.310 nan 0.000 0.471 172 F N -0.262 119.695 119.950 0.012 0.000 2.725 172 F HA 0.600 5.127 4.527 -0.000 0.000 0.311 172 F C -1.388 174.412 175.800 0.000 0.000 1.121 172 F CA -1.206 56.799 58.000 0.008 0.000 0.978 172 F CB 0.892 39.898 39.000 0.010 0.000 1.274 172 F HN -0.057 nan 8.300 nan 0.000 0.440 173 K N 3.862 124.287 120.400 0.041 0.000 2.463 173 K HA 0.573 4.893 4.320 -0.000 0.000 0.255 173 K C -1.687 175.002 176.600 0.147 0.000 0.942 173 K CA -0.752 55.496 56.287 -0.065 0.000 0.814 173 K CB 1.918 34.387 32.500 -0.051 0.000 1.122 173 K HN 1.017 nan 8.250 nan 0.000 0.425 174 R N 3.081 123.681 120.500 0.166 0.000 2.494 174 R HA 0.504 4.844 4.340 -0.000 0.000 0.305 174 R C -0.338 176.029 176.300 0.111 0.000 0.959 174 R CA 0.484 56.706 56.100 0.203 0.000 0.864 174 R CB 1.488 31.982 30.300 0.323 0.000 1.159 174 R HN 0.958 nan 8.270 nan 0.000 0.446 175 G N 1.449 110.298 108.800 0.082 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 0.047 174.973 174.900 0.044 0.000 1.339 175 G CA 0.016 45.151 45.100 0.058 0.000 0.884 175 G HN 0.757 nan 8.290 nan 0.000 0.559 176 S N -1.667 114.057 115.700 0.040 0.000 2.733 176 S HA 0.597 5.067 4.470 -0.000 0.000 0.247 176 S C 1.989 176.612 174.600 0.039 0.000 1.043 176 S CA 1.098 59.316 58.200 0.031 0.000 1.066 176 S CB 0.881 64.097 63.200 0.026 0.000 1.045 176 S HN 2.115 nan 8.310 nan 0.000 0.586 177 A N 1.512 124.371 122.820 0.066 0.000 2.016 177 A HA 0.482 4.801 4.320 -0.000 0.000 0.217 177 A C 0.726 178.366 177.584 0.094 0.000 1.162 177 A CA 0.558 52.663 52.037 0.112 0.000 0.662 177 A CB -0.240 18.870 19.000 0.184 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.814 120.436 121.223 0.044 0.000 2.354 178 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 178 L C -0.482 176.346 176.870 -0.071 0.000 1.005 178 L CA -0.512 54.302 54.840 -0.043 0.000 0.819 178 L CB 2.152 44.168 42.059 -0.072 0.000 1.311 178 L HN 0.201 nan 8.230 nan 0.000 0.423 179 E N 0.732 120.873 120.200 -0.099 0.000 2.408 179 E HA 0.277 4.627 4.350 -0.000 0.000 0.275 179 E C -1.588 174.950 176.600 -0.103 0.000 0.935 179 E CA -0.770 55.580 56.400 -0.085 0.000 0.775 179 E CB 2.963 32.630 29.700 -0.056 0.000 1.277 179 E HN 0.456 nan 8.360 nan 0.000 0.455 180 E N 2.286 122.438 120.200 -0.080 0.000 2.197 180 E HA 0.234 4.584 4.350 -0.000 0.000 0.281 180 E C -1.264 175.315 176.600 -0.035 0.000 0.995 180 E CA -0.326 56.035 56.400 -0.066 0.000 0.808 180 E CB 1.171 30.845 29.700 -0.044 0.000 1.093 180 E HN 0.278 nan 8.360 nan 0.000 0.394 181 K N 4.340 124.726 120.400 -0.024 0.000 2.637 181 K HA 0.100 4.420 4.320 -0.000 0.000 0.248 181 K C -1.063 175.537 176.600 0.001 0.000 0.971 181 K CA -0.275 56.003 56.287 -0.015 0.000 0.858 181 K CB 0.754 33.236 32.500 -0.030 0.000 1.170 181 K HN 0.657 nan 8.250 nan 0.000 0.443 182 E N 3.206 123.410 120.200 0.006 0.000 2.228 182 E HA -0.352 3.997 4.350 -0.000 0.000 0.213 182 E C -0.460 176.160 176.600 0.033 0.000 1.282 182 E CA 0.712 57.116 56.400 0.006 0.000 0.707 182 E CB -1.106 28.582 29.700 -0.020 0.000 1.150 182 E HN 0.896 nan 8.360 nan 0.000 0.362 183 N N -0.641 118.111 118.700 0.088 0.000 2.741 183 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 183 N C -0.731 174.939 175.510 0.267 0.000 1.112 183 N CA 1.772 54.944 53.050 0.202 0.000 0.750 183 N CB -0.172 38.404 38.487 0.148 0.000 1.119 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.065 120.550 120.400 0.141 0.000 2.480 184 K HA 0.563 4.883 4.320 -0.000 0.000 0.258 184 K C -0.274 176.331 176.600 0.009 0.000 0.990 184 K CA -0.684 55.677 56.287 0.123 0.000 0.857 184 K CB 1.696 34.238 32.500 0.070 0.000 1.384 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.662 123.201 120.570 -0.052 0.000 2.315 185 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 185 I C -0.742 175.276 176.117 -0.165 0.000 1.006 185 I CA -0.819 60.364 61.300 -0.196 0.000 1.265 185 I CB 0.894 38.653 38.000 -0.402 0.000 1.387 185 I HN 0.255 nan 8.210 nan 0.000 0.475 186 L N 8.585 129.718 121.223 -0.150 0.000 2.282 186 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 186 L C -0.392 176.380 176.870 -0.164 0.000 1.033 186 L CA -0.266 54.494 54.840 -0.134 0.000 0.807 186 L CB 1.536 43.541 42.059 -0.091 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.271 126.072 119.914 -0.189 0.000 2.530 187 V HA 0.341 4.460 4.120 -0.000 0.000 0.282 187 V C 0.741 176.778 176.094 -0.095 0.000 1.048 187 V CA -0.407 61.773 62.300 -0.200 0.000 0.997 187 V CB 1.009 32.667 31.823 -0.275 0.000 0.987 187 V HN 0.775 nan 8.190 nan 0.000 0.477 188 K N 2.791 123.171 120.400 -0.033 0.000 2.402 188 K HA 0.379 4.699 4.320 -0.000 0.000 0.204 188 K C -0.013 176.605 176.600 0.029 0.000 1.056 188 K CA 0.092 56.375 56.287 -0.007 0.000 1.069 188 K CB 1.215 33.714 32.500 -0.002 0.000 0.888 188 K HN 0.699 nan 8.250 nan 0.000 0.546 189 E N 0.931 121.179 120.200 0.081 0.000 2.287 189 E HA 0.173 4.523 4.350 -0.000 0.000 0.274 189 E C -1.245 175.448 176.600 0.154 0.000 0.896 189 E CA -0.239 56.220 56.400 0.098 0.000 0.788 189 E CB 1.890 31.651 29.700 0.100 0.000 1.244 189 E HN -0.142 nan 8.360 nan 0.000 0.408 190 T N 1.561 116.164 114.554 0.081 0.000 2.946 190 T HA 0.459 4.809 4.350 -0.000 0.000 0.311 190 T C 0.335 175.076 174.700 0.069 0.000 1.063 190 T CA 0.493 62.638 62.100 0.076 0.000 1.139 190 T CB 0.806 69.682 68.868 0.013 0.000 0.994 190 T HN 0.714 nan 8.240 nan 0.000 0.547 191 G N 1.173 110.020 108.800 0.080 0.000 2.317 191 G HA2 0.375 4.335 3.960 -0.000 0.000 0.293 191 G HA3 0.375 4.335 3.960 -0.000 0.000 0.293 191 G C -2.235 172.567 174.900 -0.163 0.000 1.287 191 G CA -0.986 44.041 45.100 -0.122 0.000 0.850 191 G HN 0.483 nan 8.290 nan 0.000 0.515 192 Y N -0.155 120.085 120.300 -0.101 0.000 2.326 192 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 192 Y C -0.088 175.726 175.900 -0.143 0.000 1.023 192 Y CA -0.235 57.878 58.100 0.022 0.000 1.143 192 Y CB 1.295 39.768 38.460 0.020 0.000 1.183 192 Y HN 0.370 nan 8.280 nan 0.000 0.485 193 F N 2.716 122.816 119.950 0.250 0.000 2.579 193 F HA 0.428 4.955 4.527 -0.000 0.000 0.324 193 F C -0.865 175.110 175.800 0.291 0.000 1.058 193 F CA -1.489 56.641 58.000 0.216 0.000 0.944 193 F CB 1.321 40.390 39.000 0.115 0.000 1.245 193 F HN 0.257 nan 8.300 nan 0.000 0.477 194 F N 3.986 124.133 119.950 0.328 0.000 2.361 194 F HA 0.671 5.198 4.527 -0.000 0.000 0.364 194 F C -0.906 175.059 175.800 0.276 0.000 1.117 194 F CA -0.977 57.173 58.000 0.251 0.000 1.071 194 F CB 0.191 39.303 39.000 0.187 0.000 1.188 194 F HN 0.234 nan 8.300 nan 0.000 0.464 195 I N 7.455 127.860 120.570 -0.274 0.000 2.460 195 I HA 0.397 4.567 4.170 -0.000 0.000 0.298 195 I C -1.112 174.707 176.117 -0.497 0.000 0.989 195 I CA -1.090 60.052 61.300 -0.264 0.000 1.173 195 I CB 1.521 39.517 38.000 -0.007 0.000 1.338 195 I HN 0.601 nan 8.210 nan 0.000 0.456 196 Y N 2.542 122.605 120.300 -0.395 0.000 2.544 196 Y HA 0.908 5.458 4.550 -0.000 0.000 0.342 196 Y C -0.566 175.262 175.900 -0.121 0.000 1.062 196 Y CA -1.172 56.685 58.100 -0.405 0.000 1.023 196 Y CB 1.788 40.063 38.460 -0.309 0.000 1.308 196 Y HN 0.634 nan 8.280 nan 0.000 0.457 197 G N 1.829 110.504 108.800 -0.209 0.000 2.759 197 G HA2 0.494 4.454 3.960 -0.000 0.000 0.297 197 G HA3 0.494 4.454 3.960 -0.000 0.000 0.297 197 G C -2.576 172.117 174.900 -0.344 0.000 1.434 197 G CA -0.950 44.039 45.100 -0.186 0.000 0.980 197 G HN 0.894 nan 8.290 nan 0.000 0.531 198 Q N 0.715 120.180 119.800 -0.559 0.000 2.359 198 Q HA 0.731 5.071 4.340 -0.000 0.000 0.274 198 Q C -1.804 173.900 176.000 -0.492 0.000 1.074 198 Q CA -0.727 54.800 55.803 -0.460 0.000 0.810 198 Q CB 2.951 31.391 28.738 -0.498 0.000 1.342 198 Q HN 0.492 nan 8.270 nan 0.000 0.427 199 V N 3.276 123.011 119.914 -0.298 0.000 2.789 199 V HA 0.453 4.573 4.120 -0.000 0.000 0.311 199 V C -1.207 174.667 176.094 -0.367 0.000 1.073 199 V CA -0.909 61.145 62.300 -0.411 0.000 0.921 199 V CB 1.868 33.312 31.823 -0.631 0.000 1.009 199 V HN 0.775 nan 8.190 nan 0.000 0.426 200 L N 4.843 125.843 121.223 -0.371 0.000 2.262 200 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 200 L C -1.088 175.574 176.870 -0.347 0.000 1.035 200 L CA -0.046 54.663 54.840 -0.219 0.000 0.820 200 L CB 0.355 42.366 42.059 -0.080 0.000 1.204 200 L HN 0.542 nan 8.230 nan 0.000 0.424 201 Y N 2.568 122.874 120.300 0.009 0.000 2.313 201 Y HA 0.419 4.968 4.550 -0.000 0.000 0.332 201 Y C 1.350 177.249 175.900 -0.001 0.000 1.071 201 Y CA -0.044 58.054 58.100 -0.002 0.000 1.169 201 Y CB 1.469 39.925 38.460 -0.007 0.000 1.192 201 Y HN 0.673 nan 8.280 nan 0.000 0.487 202 T N -2.280 112.346 114.554 0.121 0.000 3.252 202 T HA 0.125 4.475 4.350 -0.000 0.000 0.286 202 T C -0.367 174.377 174.700 0.073 0.000 1.013 202 T CA -0.554 61.590 62.100 0.074 0.000 0.914 202 T CB -0.160 68.728 68.868 0.033 0.000 1.131 202 T HN 0.512 nan 8.240 nan 0.000 0.529 203 D N 1.253 121.717 120.400 0.106 0.000 2.210 203 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 203 D C 0.743 177.070 176.300 0.045 0.000 1.062 203 D CA -0.390 53.654 54.000 0.072 0.000 0.891 203 D CB 2.019 42.871 40.800 0.087 0.000 1.186 203 D HN 0.032 nan 8.370 nan 0.000 0.432 204 K N 0.720 121.142 120.400 0.035 0.000 2.366 204 K HA 0.038 4.358 4.320 -0.000 0.000 0.198 204 K C 0.359 176.981 176.600 0.037 0.000 1.044 204 K CA 0.278 56.585 56.287 0.032 0.000 0.973 204 K CB -0.056 32.462 32.500 0.031 0.000 0.767 204 K HN 0.361 nan 8.250 nan 0.000 0.475 205 T N 1.047 115.620 114.554 0.032 0.000 2.934 205 T HA -0.137 4.213 4.350 -0.000 0.000 0.321 205 T C 0.928 175.658 174.700 0.050 0.000 1.080 205 T CA 0.660 62.795 62.100 0.058 0.000 1.132 205 T CB 0.144 69.023 68.868 0.018 0.000 1.039 205 T HN 0.405 nan 8.240 nan 0.000 0.543 206 Y N 1.304 121.580 120.300 -0.039 0.000 2.298 206 Y HA 0.179 4.729 4.550 -0.000 0.000 0.287 206 Y C 0.651 176.517 175.900 -0.057 0.000 1.164 206 Y CA 0.501 58.577 58.100 -0.040 0.000 1.229 206 Y CB 0.075 38.513 38.460 -0.036 0.000 0.977 206 Y HN 0.605 nan 8.280 nan 0.000 0.538 207 A N 1.429 123.702 122.820 -0.912 0.000 2.437 207 A HA 0.654 4.973 4.320 -0.000 0.000 0.293 207 A C -0.923 176.323 177.584 -0.563 0.000 1.038 207 A CA -0.926 50.621 52.037 -0.816 0.000 0.708 207 A CB 1.074 19.375 19.000 -1.165 0.000 1.251 207 A HN 0.201 nan 8.150 nan 0.000 0.409 208 M N 0.927 120.222 119.600 -0.509 0.000 2.777 208 M HA 0.900 5.380 4.480 -0.000 0.000 0.307 208 M C 0.509 176.324 176.300 -0.808 0.000 1.228 208 M CA -0.096 54.793 55.300 -0.685 0.000 0.871 208 M CB 1.636 33.713 32.600 -0.870 0.000 1.721 208 M HN 1.636 nan 8.290 nan 0.000 0.487 209 G N 0.113 108.312 108.800 -1.001 0.000 2.337 209 G HA2 0.442 4.402 3.960 -0.000 0.000 0.298 209 G HA3 0.442 4.402 3.960 -0.000 0.000 0.298 209 G C -1.998 172.829 174.900 -0.121 0.000 1.335 209 G CA -0.772 43.999 45.100 -0.549 0.000 0.875 209 G HN 1.107 nan 8.290 nan 0.000 0.579 210 H N -2.108 116.963 119.070 0.002 0.000 2.960 210 H HA 0.835 5.391 4.556 -0.000 0.000 0.338 210 H C -0.972 174.335 175.328 -0.036 0.000 1.261 210 H CA -1.297 54.753 56.048 0.004 0.000 1.136 210 H CB 1.523 31.306 29.762 0.035 0.000 1.875 210 H HN 0.562 nan 8.280 nan 0.000 0.550 211 L N 1.454 122.713 121.223 0.059 0.000 2.362 211 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 211 L C -0.732 176.143 176.870 0.008 0.000 0.998 211 L CA -0.840 54.004 54.840 0.007 0.000 0.820 211 L CB 2.061 44.105 42.059 -0.025 0.000 1.270 211 L HN 0.524 nan 8.230 nan 0.000 0.415 212 I N 3.266 123.868 120.570 0.052 0.000 2.306 212 I HA 0.259 4.428 4.170 -0.000 0.000 0.288 212 I C -0.161 175.969 176.117 0.021 0.000 1.036 212 I CA -0.144 61.188 61.300 0.054 0.000 1.221 212 I CB 1.016 39.157 38.000 0.235 0.000 1.385 212 I HN 0.651 nan 8.210 nan 0.000 0.472 213 Q N 5.938 125.733 119.800 -0.007 0.000 2.248 213 Q HA 0.601 4.941 4.340 -0.000 0.000 0.263 213 Q C -0.460 175.535 176.000 -0.008 0.000 1.007 213 Q CA -0.987 54.799 55.803 -0.029 0.000 0.877 213 Q CB 2.815 31.524 28.738 -0.047 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.123 121.600 120.500 -0.038 0.000 2.480 214 R HA 0.316 4.656 4.340 -0.000 0.000 0.306 214 R C -1.190 175.084 176.300 -0.042 0.000 0.958 214 R CA -0.564 55.510 56.100 -0.043 0.000 0.861 214 R CB 0.925 31.188 30.300 -0.062 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.416 124.791 120.400 -0.043 0.000 2.300 215 K HA 0.199 4.518 4.320 -0.000 0.000 0.264 215 K C -0.612 175.956 176.600 -0.053 0.000 1.083 215 K CA -0.479 55.782 56.287 -0.042 0.000 0.958 215 K CB 1.384 33.861 32.500 -0.039 0.000 1.318 215 K HN 0.395 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 -0.064 4.256 4.320 -0.000 0.000 0.278 216 K C 1.031 177.596 176.600 -0.058 0.000 1.000 216 K CA -0.181 56.080 56.287 -0.045 0.000 1.012 216 K CB 0.970 33.466 32.500 -0.007 0.000 0.903 216 K HN 0.250 nan 8.250 nan 0.000 0.485 217 V N 3.689 123.541 119.914 -0.103 0.000 2.878 217 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 217 V C 0.097 176.189 176.094 -0.003 0.000 1.075 217 V CA 0.935 63.171 62.300 -0.106 0.000 1.096 217 V CB -0.185 31.511 31.823 -0.212 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.420 118.595 119.070 -0.091 0.000 2.504 218 H HA 0.612 5.168 4.556 -0.000 0.000 0.322 218 H C -0.995 174.202 175.328 -0.219 0.000 1.055 218 H CA -0.757 55.184 56.048 -0.179 0.000 1.231 218 H CB 1.652 31.371 29.762 -0.072 0.000 1.417 218 H HN 0.174 nan 8.280 nan 0.000 0.472 219 V N 5.003 124.743 119.914 -0.291 0.000 2.638 219 V HA 0.308 4.428 4.120 -0.000 0.000 0.306 219 V C -0.806 175.004 176.094 -0.473 0.000 1.052 219 V CA -0.813 61.348 62.300 -0.231 0.000 0.885 219 V CB 1.380 33.137 31.823 -0.110 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.887 121.843 119.950 0.010 0.000 2.532 220 F HA 0.785 5.312 4.527 -0.000 0.000 0.321 220 F C 1.187 176.987 175.800 -0.000 0.000 1.089 220 F CA 0.409 58.408 58.000 -0.002 0.000 0.926 220 F CB 1.835 40.832 39.000 -0.006 0.000 1.168 220 F HN 0.839 nan 8.300 nan 0.000 0.459 221 G N 2.270 111.173 108.800 0.172 0.000 2.661 221 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.327 221 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.327 221 G C 0.562 175.501 174.900 0.066 0.000 1.320 221 G CA 0.798 45.958 45.100 0.099 0.000 0.997 221 G HN 0.898 nan 8.290 nan 0.000 0.543 222 D N 1.606 122.040 120.400 0.058 0.000 2.352 222 D HA 0.157 4.797 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 0.497 54.521 54.000 0.041 0.000 0.844 222 D CB -0.307 40.512 40.800 0.031 0.000 0.933 222 D HN 0.674 nan 8.370 nan 0.000 0.507 223 E N 0.183 120.422 120.200 0.064 0.000 2.418 223 E HA 0.172 4.522 4.350 -0.000 0.000 0.261 223 E C -0.096 176.527 176.600 0.038 0.000 1.070 223 E CA -0.193 56.246 56.400 0.064 0.000 0.931 223 E CB 1.069 30.832 29.700 0.106 0.000 0.954 223 E HN 0.268 nan 8.360 nan 0.000 0.439 224 L N 2.057 123.298 121.223 0.030 0.000 2.289 224 L HA 0.065 4.405 4.340 -0.000 0.000 0.285 224 L C 1.473 178.350 176.870 0.011 0.000 1.049 224 L CA -0.197 54.653 54.840 0.017 0.000 0.804 224 L CB 1.418 43.484 42.059 0.013 0.000 1.195 224 L HN 0.616 nan 8.230 nan 0.000 0.428 225 S N 2.787 118.488 115.700 0.001 0.000 2.453 225 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 225 S C 0.327 174.919 174.600 -0.014 0.000 1.005 225 S CA 0.203 58.399 58.200 -0.008 0.000 0.949 225 S CB -0.070 63.120 63.200 -0.016 0.000 0.774 225 S HN 0.398 nan 8.310 nan 0.000 0.510 226 L N 2.172 123.387 121.223 -0.012 0.000 2.305 226 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 226 L C -1.131 175.725 176.870 -0.023 0.000 1.013 226 L CA -0.558 54.269 54.840 -0.021 0.000 0.819 226 L CB 1.802 43.848 42.059 -0.022 0.000 1.227 226 L HN 0.022 nan 8.230 nan 0.000 0.417 227 V N 3.383 123.275 119.914 -0.036 0.000 2.555 227 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 227 V C -0.042 176.008 176.094 -0.074 0.000 1.038 227 V CA -0.608 61.663 62.300 -0.049 0.000 0.887 227 V CB 2.141 33.932 31.823 -0.053 0.000 0.991 227 V HN 0.762 nan 8.190 nan 0.000 0.434 228 T N 6.064 120.570 114.554 -0.080 0.000 2.727 228 T HA 0.402 4.752 4.350 -0.000 0.000 0.298 228 T C 1.178 175.764 174.700 -0.191 0.000 0.942 228 T CA -0.200 61.840 62.100 -0.100 0.000 0.997 228 T CB 0.795 69.625 68.868 -0.063 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.352 123.396 121.223 -0.299 0.000 2.049 229 L HA 0.256 4.596 4.340 -0.000 0.000 0.203 229 L C -0.130 176.138 176.870 -1.004 0.000 1.074 229 L CA 1.176 55.580 54.840 -0.726 0.000 0.749 229 L CB 0.019 41.542 42.059 -0.893 0.000 0.907 229 L HN 0.529 nan 8.230 nan 0.000 0.439 230 F N -1.087 118.856 119.950 -0.012 0.000 2.601 230 F HA 0.507 5.034 4.527 -0.000 0.000 0.309 230 F C -0.266 175.502 175.800 -0.054 0.000 1.089 230 F CA -1.035 56.949 58.000 -0.026 0.000 0.940 230 F CB 1.463 40.446 39.000 -0.028 0.000 1.273 230 F HN -0.144 nan 8.300 nan 0.000 0.450 231 R N 0.866 121.427 120.500 0.102 0.000 2.574 231 R HA 0.801 5.141 4.340 -0.000 0.000 0.288 231 R C -1.999 174.235 176.300 -0.110 0.000 1.004 231 R CA -0.504 55.571 56.100 -0.042 0.000 0.895 231 R CB 1.391 31.659 30.300 -0.053 0.000 1.191 231 R HN 0.807 nan 8.270 nan 0.000 0.444 232 c N 4.702 123.119 118.600 -0.305 0.000 2.366 232 c HA 0.791 5.361 4.570 -0.000 0.000 0.345 232 c C -0.108 173.803 174.090 -0.298 0.000 1.209 232 c CA -0.508 55.637 56.329 -0.307 0.000 2.050 232 c CB 0.384 42.599 42.510 -0.492 0.000 2.359 232 c HN 0.912 nan 8.230 nan 0.000 0.527 233 I N 4.959 125.414 120.570 -0.193 0.000 2.710 233 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 233 I C -1.759 174.255 176.117 -0.171 0.000 1.318 233 I CA -0.144 61.025 61.300 -0.219 0.000 1.045 233 I CB 1.747 39.631 38.000 -0.193 0.000 1.307 233 I HN 0.575 nan 8.210 nan 0.000 0.424 234 Q N 5.675 125.340 119.800 -0.224 0.000 2.323 234 Q HA 0.440 4.779 4.340 -0.000 0.000 0.271 234 Q C -1.229 174.654 176.000 -0.194 0.000 1.048 234 Q CA -0.855 54.855 55.803 -0.156 0.000 0.792 234 Q CB 2.635 31.322 28.738 -0.086 0.000 1.280 234 Q HN 0.607 nan 8.270 nan 0.000 0.441 235 N N 2.354 120.974 118.700 -0.133 0.000 2.513 235 N HA 0.259 4.999 4.740 -0.000 0.000 0.268 235 N C -0.273 175.187 175.510 -0.083 0.000 1.180 235 N CA 0.250 53.223 53.050 -0.127 0.000 0.948 235 N CB 0.694 39.147 38.487 -0.056 0.000 1.083 235 N HN 0.391 nan 8.380 nan 0.000 0.455 236 M N 2.372 121.925 119.600 -0.079 0.000 2.578 236 M HA 0.506 4.986 4.480 -0.000 0.000 0.321 236 M C -1.957 174.346 176.300 0.006 0.000 1.182 236 M CA -1.976 53.306 55.300 -0.030 0.000 0.965 236 M CB 0.991 33.569 32.600 -0.036 0.000 1.694 236 M HN 0.304 nan 8.290 nan 0.000 0.461 237 P HA 0.374 nan 4.420 nan 0.000 0.284 237 P C -0.430 176.887 177.300 0.027 0.000 1.292 237 P CA -0.253 62.861 63.100 0.024 0.000 0.800 237 P CB 1.344 33.057 31.700 0.022 0.000 1.188 238 E N -1.196 119.020 120.200 0.026 0.000 2.472 238 E HA 0.075 4.425 4.350 -0.000 0.000 0.196 238 E C -0.159 176.454 176.600 0.022 0.000 1.033 238 E CA 0.431 56.847 56.400 0.026 0.000 0.886 238 E CB 0.241 29.955 29.700 0.023 0.000 0.944 238 E HN 0.516 nan 8.360 nan 0.000 0.492 239 T N -1.132 113.434 114.554 0.021 0.000 2.881 239 T HA 0.455 4.805 4.350 -0.000 0.000 0.291 239 T C 0.066 174.779 174.700 0.021 0.000 0.990 239 T CA -0.832 61.280 62.100 0.019 0.000 0.976 239 T CB 1.186 70.064 68.868 0.016 0.000 0.970 239 T HN 0.098 nan 8.240 nan 0.000 0.438 240 L N 0.612 121.848 121.223 0.022 0.000 3.664 240 L HA -0.096 4.244 4.340 -0.000 0.000 0.560 240 L C -2.430 174.457 176.870 0.029 0.000 1.285 240 L CA -0.589 54.266 54.840 0.023 0.000 0.864 240 L CB -1.497 40.575 42.059 0.021 0.000 1.512 240 L HN 0.520 nan 8.230 nan 0.000 0.853 241 P HA 0.231 nan 4.420 nan 0.000 0.271 241 P C -0.449 176.881 177.300 0.051 0.000 1.226 241 P CA 0.147 63.272 63.100 0.042 0.000 0.765 241 P CB 0.596 32.323 31.700 0.046 0.000 0.835 242 N N 2.261 120.994 118.700 0.055 0.000 2.751 242 N HA 0.214 4.954 4.740 -0.000 0.000 0.234 242 N C -1.355 174.199 175.510 0.073 0.000 1.403 242 N CA -0.477 52.609 53.050 0.060 0.000 0.747 242 N CB 0.263 38.777 38.487 0.044 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.508 119.273 118.700 0.108 0.000 2.354 243 N HA 0.361 5.101 4.740 -0.000 0.000 0.287 243 N C -0.670 174.948 175.510 0.181 0.000 1.016 243 N CA -0.376 52.748 53.050 0.124 0.000 0.871 243 N CB 1.715 40.265 38.487 0.106 0.000 1.299 243 N HN 0.424 nan 8.380 nan 0.000 0.482 244 S N 0.320 116.106 115.700 0.143 0.000 2.672 244 S HA 0.593 5.063 4.470 -0.000 0.000 0.276 244 S C -0.195 174.531 174.600 0.210 0.000 1.207 244 S CA -0.560 57.728 58.200 0.147 0.000 1.002 244 S CB 1.425 64.693 63.200 0.113 0.000 0.998 244 S HN 0.550 nan 8.310 nan 0.000 0.542 245 c N 2.470 121.223 118.600 0.255 0.000 2.505 245 c HA 0.658 5.228 4.570 -0.000 0.000 0.342 245 c C -1.453 172.834 174.090 0.329 0.000 1.121 245 c CA -0.580 55.924 56.329 0.293 0.000 1.306 245 c CB -0.066 42.671 42.510 0.379 0.000 1.897 245 c HN 0.914 nan 8.230 nan 0.000 0.446 246 Y N 3.751 124.131 120.300 0.133 0.000 2.429 246 Y HA 0.768 5.318 4.550 -0.000 0.000 0.342 246 Y C -0.172 175.788 175.900 0.099 0.000 1.004 246 Y CA -0.067 58.107 58.100 0.124 0.000 1.075 246 Y CB 1.738 40.270 38.460 0.120 0.000 1.214 246 Y HN 0.623 nan 8.280 nan 0.000 0.455 247 S N 3.612 119.119 115.700 -0.322 0.000 2.535 247 S HA 0.907 5.377 4.470 -0.000 0.000 0.272 247 S C -1.831 172.451 174.600 -0.530 0.000 1.149 247 S CA 0.018 58.091 58.200 -0.212 0.000 0.888 247 S CB 0.834 63.986 63.200 -0.079 0.000 1.110 247 S HN 1.287 nan 8.310 nan 0.000 0.463 248 A N 2.150 124.687 122.820 -0.472 0.000 2.604 248 A HA 0.974 5.294 4.320 -0.000 0.000 0.295 248 A C -0.142 176.906 177.584 -0.894 0.000 1.067 248 A CA -0.120 51.474 52.037 -0.738 0.000 0.683 248 A CB 1.153 19.855 19.000 -0.497 0.000 1.281 248 A HN 1.581 nan 8.150 nan 0.000 0.407 249 G N -0.401 107.607 108.800 -1.320 0.000 2.606 249 G HA2 0.591 4.550 3.960 -0.000 0.000 0.300 249 G HA3 0.591 4.550 3.960 -0.000 0.000 0.300 249 G C -1.514 173.354 174.900 -0.053 0.000 1.360 249 G CA -0.593 44.097 45.100 -0.684 0.000 0.783 249 G HN 0.781 nan 8.290 nan 0.000 0.484 250 I N 0.653 121.443 120.570 0.366 0.000 2.460 250 I HA 0.671 4.841 4.170 -0.000 0.000 0.298 250 I C 0.364 176.764 176.117 0.473 0.000 0.989 250 I CA -0.681 60.877 61.300 0.430 0.000 1.173 250 I CB 1.864 40.075 38.000 0.352 0.000 1.338 250 I HN 0.729 nan 8.210 nan 0.000 0.456 251 A N 4.766 127.848 122.820 0.436 0.000 2.572 251 A HA 0.685 5.005 4.320 -0.000 0.000 0.295 251 A C -1.162 176.633 177.584 0.352 0.000 1.072 251 A CA -0.763 51.472 52.037 0.330 0.000 0.691 251 A CB 1.834 20.957 19.000 0.205 0.000 1.291 251 A HN 0.603 nan 8.150 nan 0.000 0.404 252 K N 1.445 121.987 120.400 0.237 0.000 2.248 252 K HA 0.680 5.000 4.320 -0.000 0.000 0.281 252 K C -1.417 175.207 176.600 0.039 0.000 1.054 252 K CA 0.071 56.387 56.287 0.049 0.000 0.903 252 K CB 0.206 32.658 32.500 -0.080 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.883 124.154 121.223 0.080 0.000 2.346 253 L HA 0.508 4.848 4.340 -0.000 0.000 0.274 253 L C -0.319 176.547 176.870 -0.007 0.000 1.007 253 L CA -1.187 53.646 54.840 -0.012 0.000 0.818 253 L CB 2.005 43.939 42.059 -0.208 0.000 1.284 253 L HN 0.654 nan 8.230 nan 0.000 0.424 254 E N 1.277 121.436 120.200 -0.069 0.000 2.214 254 E HA 0.130 4.479 4.350 -0.000 0.000 0.274 254 E C -0.620 175.911 176.600 -0.116 0.000 0.977 254 E CA -0.564 55.786 56.400 -0.083 0.000 0.827 254 E CB 1.387 31.009 29.700 -0.129 0.000 1.130 254 E HN 0.448 nan 8.360 nan 0.000 0.394 255 E N 2.341 122.490 120.200 -0.085 0.000 2.614 255 E HA 0.072 4.422 4.350 -0.000 0.000 0.245 255 E C 0.241 176.757 176.600 -0.140 0.000 1.039 255 E CA 1.125 57.477 56.400 -0.081 0.000 0.948 255 E CB -0.354 29.322 29.700 -0.040 0.000 0.937 255 E HN 0.785 nan 8.360 nan 0.000 0.498 256 G N 4.277 112.999 108.800 -0.130 0.000 2.284 256 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.201 256 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.201 256 G C -0.125 174.692 174.900 -0.139 0.000 0.998 256 G CA -0.096 44.923 45.100 -0.134 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.367 121.673 120.400 -0.156 0.000 2.357 257 D HA 0.516 5.155 4.640 -0.000 0.000 0.242 257 D C 0.476 176.696 176.300 -0.133 0.000 1.153 257 D CA 0.472 54.388 54.000 -0.140 0.000 0.918 257 D CB 0.795 41.507 40.800 -0.148 0.000 1.181 257 D HN 0.534 nan 8.370 nan 0.000 0.435 258 E N 0.210 120.348 120.200 -0.103 0.000 2.248 258 E HA 0.463 4.813 4.350 -0.000 0.000 0.267 258 E C -0.659 175.907 176.600 -0.056 0.000 0.877 258 E CA -0.676 55.673 56.400 -0.085 0.000 0.759 258 E CB 2.066 31.734 29.700 -0.054 0.000 1.182 258 E HN 0.180 nan 8.360 nan 0.000 0.418 259 L N 2.845 124.043 121.223 -0.042 0.000 2.317 259 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 259 L C -0.296 176.698 176.870 0.206 0.000 1.024 259 L CA -0.622 54.252 54.840 0.057 0.000 0.810 259 L CB 1.358 43.420 42.059 0.005 0.000 1.240 259 L HN 0.556 nan 8.230 nan 0.000 0.427 260 Q N 3.221 123.148 119.800 0.212 0.000 2.379 260 Q HA 0.631 4.971 4.340 -0.000 0.000 0.278 260 Q C -1.570 174.384 176.000 -0.077 0.000 1.068 260 Q CA -0.875 55.038 55.803 0.184 0.000 0.816 260 Q CB 2.996 31.852 28.738 0.196 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 1.928 122.974 121.223 -0.295 0.000 2.298 261 L HA 0.875 5.215 4.340 -0.000 0.000 0.284 261 L C -1.366 175.345 176.870 -0.265 0.000 1.013 261 L CA -0.517 54.047 54.840 -0.460 0.000 0.824 261 L CB 1.228 42.755 42.059 -0.887 0.000 1.221 261 L HN 0.921 nan 8.230 nan 0.000 0.418 262 A N 6.368 128.995 122.820 -0.321 0.000 2.355 262 A HA 0.696 5.016 4.320 -0.000 0.000 0.317 262 A C -0.773 176.653 177.584 -0.262 0.000 1.094 262 A CA -0.573 51.098 52.037 -0.610 0.000 0.764 262 A CB 1.052 19.566 19.000 -0.809 0.000 1.230 262 A HN 0.713 nan 8.150 nan 0.000 0.448 263 I N 4.145 124.567 120.570 -0.247 0.000 2.306 263 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 263 I C -1.914 174.235 176.117 0.053 0.000 1.036 263 I CA -1.941 59.356 61.300 -0.005 0.000 1.221 263 I CB 1.862 39.892 38.000 0.049 0.000 1.385 263 I HN 0.439 nan 8.210 nan 0.000 0.472 264 P HA 0.136 nan 4.420 nan 0.000 0.235 264 P C -0.628 176.588 177.300 -0.140 0.000 1.765 264 P CA 0.085 63.162 63.100 -0.039 0.000 1.034 264 P CB -0.076 31.626 31.700 0.003 0.000 1.984 265 R N 0.820 121.260 120.500 -0.100 0.000 2.561 265 R HA 0.273 4.613 4.340 -0.000 0.000 0.266 265 R C -0.457 175.816 176.300 -0.045 0.000 1.091 265 R CA -0.744 55.311 56.100 -0.075 0.000 0.927 265 R CB 1.716 31.991 30.300 -0.043 0.000 1.240 265 R HN 0.249 nan 8.270 nan 0.000 0.449 266 E N 2.134 122.309 120.200 -0.042 0.000 2.344 266 E HA 0.001 4.351 4.350 -0.000 0.000 0.270 266 E C -0.023 176.579 176.600 0.004 0.000 1.021 266 E CA -0.073 56.318 56.400 -0.014 0.000 0.887 266 E CB 0.434 30.124 29.700 -0.018 0.000 0.997 266 E HN 0.388 nan 8.360 nan 0.000 0.429 267 N N 1.514 120.224 118.700 0.017 0.000 2.688 267 N HA -0.220 4.520 4.740 -0.000 0.000 0.258 267 N C -1.149 174.371 175.510 0.016 0.000 1.016 267 N CA 0.554 53.614 53.050 0.016 0.000 0.747 267 N CB -0.571 37.923 38.487 0.012 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.341 124.174 122.820 0.022 0.000 2.498 268 A HA 0.134 4.454 4.320 -0.000 0.000 0.239 268 A C 0.670 178.275 177.584 0.034 0.000 1.068 268 A CA 0.224 52.287 52.037 0.043 0.000 0.766 268 A CB 0.395 19.439 19.000 0.073 0.000 1.003 268 A HN 0.339 nan 8.150 nan 0.000 0.497 269 Q N 1.614 121.448 119.800 0.056 0.000 2.456 269 Q HA 0.425 4.765 4.340 -0.000 0.000 0.234 269 Q C -0.197 175.821 176.000 0.030 0.000 1.061 269 Q CA 0.183 56.007 55.803 0.035 0.000 0.896 269 Q CB 0.410 29.172 28.738 0.040 0.000 1.233 269 Q HN 0.720 nan 8.270 nan 0.000 0.506 270 I N -2.372 118.174 120.570 -0.040 0.000 3.170 270 I HA 0.687 4.857 4.170 -0.000 0.000 0.312 270 I C -0.115 175.937 176.117 -0.109 0.000 1.085 270 I CA -1.152 60.071 61.300 -0.128 0.000 0.999 270 I CB 2.143 39.989 38.000 -0.255 0.000 1.233 270 I HN 0.121 nan 8.210 nan 0.000 0.467 271 S N 1.400 117.021 115.700 -0.132 0.000 2.541 271 S HA 0.569 5.039 4.470 -0.000 0.000 0.283 271 S C 0.032 174.578 174.600 -0.089 0.000 1.196 271 S CA -0.779 57.374 58.200 -0.080 0.000 1.062 271 S CB 0.859 64.029 63.200 -0.050 0.000 1.009 271 S HN 0.620 nan 8.310 nan 0.000 0.502 272 L N 3.252 124.440 121.223 -0.058 0.000 2.928 272 L HA 0.358 4.698 4.340 -0.000 0.000 0.246 272 L C -0.362 176.510 176.870 0.003 0.000 1.239 272 L CA -0.260 54.546 54.840 -0.055 0.000 1.035 272 L CB 0.012 42.029 42.059 -0.070 0.000 1.360 272 L HN 0.522 nan 8.230 nan 0.000 0.529 273 D N 0.706 121.122 120.400 0.027 0.000 2.308 273 D HA 0.113 4.753 4.640 -0.000 0.000 0.251 273 D C 1.252 177.626 176.300 0.123 0.000 1.127 273 D CA 0.097 54.136 54.000 0.064 0.000 0.876 273 D CB 2.273 43.109 40.800 0.059 0.000 1.176 273 D HN 0.171 nan 8.370 nan 0.000 0.446 274 G N 1.794 110.679 108.800 0.141 0.000 2.586 274 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 274 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 274 G C 0.815 175.867 174.900 0.252 0.000 1.128 274 G CA 0.324 45.550 45.100 0.210 0.000 0.774 274 G HN 0.502 nan 8.290 nan 0.000 0.543 275 D N -0.815 119.710 120.400 0.208 0.000 2.369 275 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 275 D C 1.427 177.928 176.300 0.335 0.000 1.077 275 D CA -0.095 54.029 54.000 0.206 0.000 0.842 275 D CB 0.403 41.273 40.800 0.116 0.000 0.947 275 D HN 0.169 nan 8.370 nan 0.000 0.509 276 V N -0.598 119.522 119.914 0.342 0.000 3.408 276 V HA 0.186 4.306 4.120 -0.000 0.000 0.263 276 V C -0.245 175.928 176.094 0.132 0.000 1.503 276 V CA 0.765 63.223 62.300 0.263 0.000 1.046 276 V CB 0.985 32.884 31.823 0.126 0.000 0.851 276 V HN 0.123 nan 8.190 nan 0.000 0.435 277 T N 3.007 117.668 114.554 0.179 0.000 2.963 277 T HA 0.599 4.949 4.350 -0.000 0.000 0.328 277 T C -0.967 173.927 174.700 0.323 0.000 1.048 277 T CA -0.183 61.937 62.100 0.034 0.000 1.033 277 T CB 0.426 69.274 68.868 -0.033 0.000 1.010 277 T HN 0.328 nan 8.240 nan 0.000 0.469 278 F N 1.076 121.195 119.950 0.282 0.000 2.664 278 F HA 0.936 5.463 4.527 -0.000 0.000 0.317 278 F C -1.696 174.112 175.800 0.013 0.000 1.108 278 F CA -2.043 56.093 58.000 0.228 0.000 0.957 278 F CB 1.405 40.525 39.000 0.200 0.000 1.365 278 F HN 0.318 nan 8.300 nan 0.000 0.475 279 F N 0.693 120.421 119.950 -0.369 0.000 2.605 279 F HA 0.815 5.341 4.527 -0.000 0.000 0.320 279 F C -0.778 174.597 175.800 -0.707 0.000 1.159 279 F CA -1.098 56.480 58.000 -0.702 0.000 0.999 279 F CB 1.783 40.035 39.000 -1.246 0.000 1.258 279 F HN 0.993 nan 8.300 nan 0.000 0.464 280 G N 2.490 110.541 108.800 -1.247 0.000 2.677 280 G HA2 0.839 4.798 3.960 -0.000 0.000 0.291 280 G HA3 0.839 4.798 3.960 -0.000 0.000 0.291 280 G C -2.373 171.823 174.900 -1.172 0.000 1.435 280 G CA -0.386 43.966 45.100 -1.247 0.000 0.826 280 G HN 1.149 nan 8.290 nan 0.000 0.491 281 A N -0.486 122.017 122.820 -0.528 0.000 2.475 281 A HA 0.839 5.159 4.320 -0.000 0.000 0.301 281 A C -1.698 175.993 177.584 0.178 0.000 1.059 281 A CA -0.627 51.323 52.037 -0.145 0.000 0.710 281 A CB 2.092 20.945 19.000 -0.243 0.000 1.288 281 A HN 1.742 nan 8.150 nan 0.000 0.408 282 L N 0.951 122.407 121.223 0.388 0.000 2.409 282 L HA 0.625 4.965 4.340 -0.000 0.000 0.272 282 L C -0.318 176.744 176.870 0.320 0.000 0.980 282 L CA -0.356 54.703 54.840 0.365 0.000 0.826 282 L CB 1.761 44.065 42.059 0.408 0.000 1.268 282 L HN 0.700 nan 8.230 nan 0.000 0.407 283 K N 5.239 125.715 120.400 0.127 0.000 2.276 283 K HA 0.491 4.811 4.320 -0.000 0.000 0.285 283 K C -0.956 175.543 176.600 -0.169 0.000 1.062 283 K CA -0.467 55.633 56.287 -0.311 0.000 0.918 283 K CB 0.535 32.761 32.500 -0.458 0.000 1.055 283 K HN 0.745 nan 8.250 nan 0.000 0.477 284 L N 5.119 126.244 121.223 -0.163 0.000 2.436 284 L HA 0.218 4.558 4.340 -0.000 0.000 0.265 284 L C 0.629 177.456 176.870 -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 42.497 42.059 0.016 0.000 1.109 284 L HN 0.588 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