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 1osg_1_E 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 0.000 176.093 176.094 -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 0.720 115.276 114.554 0.004 0.000 2.922 143 T HA 0.745 5.095 4.350 0.000 0.000 0.281 143 T C -0.401 174.304 174.700 0.009 0.000 1.005 143 T CA -0.694 61.410 62.100 0.007 0.000 0.982 143 T CB 2.377 71.254 68.868 0.014 0.000 1.158 143 T HN 0.551 nan 8.240 nan 0.000 0.566 144 Q N 1.326 121.136 119.800 0.017 0.000 2.400 144 Q HA 0.297 4.637 4.340 0.000 0.000 0.255 144 Q C -1.135 174.902 176.000 0.061 0.000 1.008 144 Q CA -0.796 55.022 55.803 0.026 0.000 0.841 144 Q CB 0.878 29.630 28.738 0.023 0.000 1.220 144 Q HN 0.571 nan 8.270 nan 0.000 0.474 145 D N 1.975 122.415 120.400 0.067 0.000 2.455 145 D HA 0.073 4.714 4.640 0.000 0.000 0.241 145 D C -0.105 176.287 176.300 0.153 0.000 1.138 145 D CA 0.220 54.284 54.000 0.107 0.000 0.877 145 D CB 0.477 41.344 40.800 0.111 0.000 1.187 145 D HN 0.547 nan 8.370 nan 0.000 0.451 146 C N 1.189 120.596 119.300 0.179 0.000 3.285 146 C HA 0.899 5.359 4.460 0.000 0.000 0.320 146 C C -0.981 174.088 174.990 0.133 0.000 1.411 146 C CA -1.044 58.097 59.018 0.205 0.000 1.429 146 C CB 0.686 28.597 27.740 0.286 0.000 1.812 146 C HN 0.648 nan 8.230 nan 0.000 0.454 147 L N 1.018 122.240 121.223 -0.001 0.000 2.614 147 L HA 0.564 4.904 4.340 0.000 0.000 0.264 147 L C -1.146 175.487 176.870 -0.394 0.000 0.940 147 L CA 0.120 54.839 54.840 -0.201 0.000 0.903 147 L CB 1.639 43.591 42.059 -0.178 0.000 1.306 147 L HN 1.018 nan 8.230 nan 0.000 0.410 148 Q N 4.166 123.565 119.800 -0.669 0.000 2.353 148 Q HA 0.716 5.056 4.340 0.000 0.000 0.268 148 Q C -1.847 173.873 176.000 -0.467 0.000 1.045 148 Q CA -0.665 54.778 55.803 -0.600 0.000 0.811 148 Q CB 2.214 30.532 28.738 -0.698 0.000 1.305 148 Q HN 0.695 nan 8.270 nan 0.000 0.447 149 L N 4.704 125.693 121.223 -0.390 0.000 2.333 149 L HA 0.695 5.035 4.340 0.000 0.000 0.269 149 L C -0.368 176.507 176.870 0.007 0.000 1.010 149 L CA -1.048 53.646 54.840 -0.243 0.000 0.818 149 L CB 1.711 43.461 42.059 -0.516 0.000 1.306 149 L HN 0.650 nan 8.230 nan 0.000 0.430 150 I N -0.941 119.803 120.570 0.289 0.000 2.969 150 I HA 0.784 4.954 4.170 0.000 0.000 0.307 150 I C -0.170 176.291 176.117 0.573 0.000 1.149 150 I CA -1.054 60.525 61.300 0.465 0.000 1.008 150 I CB 2.034 40.193 38.000 0.265 0.000 1.232 150 I HN 0.571 nan 8.210 nan 0.000 0.435 151 A N 2.131 125.212 122.820 0.435 0.000 2.462 151 A HA 0.206 4.526 4.320 0.000 0.000 0.243 151 A C -0.380 177.242 177.584 0.063 0.000 1.076 151 A CA 0.090 52.183 52.037 0.094 0.000 0.773 151 A CB 0.098 19.083 19.000 -0.025 0.000 1.010 151 A HN 0.784 nan 8.150 nan 0.000 0.493 152 D N 1.839 122.226 120.400 -0.020 0.000 2.412 152 D HA 0.271 4.911 4.640 0.000 0.000 0.224 152 D C 1.234 177.517 176.300 -0.029 0.000 1.093 152 D CA 0.299 54.299 54.000 -0.001 0.000 0.850 152 D CB 0.996 41.794 40.800 -0.004 0.000 1.046 152 D HN 0.431 nan 8.370 nan 0.000 0.507 153 S N 2.897 118.593 115.700 -0.007 0.000 2.447 153 S HA -0.122 4.348 4.470 0.000 0.000 0.233 153 S C 0.982 175.574 174.600 -0.014 0.000 1.006 153 S CA 0.504 58.696 58.200 -0.014 0.000 0.957 153 S CB -0.113 63.088 63.200 0.002 0.000 0.773 153 S HN 0.600 nan 8.310 nan 0.000 0.507 154 E N 1.601 121.797 120.200 -0.006 0.000 2.359 154 E HA 0.144 4.494 4.350 0.000 0.000 0.187 154 E C -0.545 176.049 176.600 -0.010 0.000 1.081 154 E CA 0.086 56.483 56.400 -0.004 0.000 0.929 154 E CB -0.150 29.553 29.700 0.005 0.000 1.086 154 E HN 0.376 nan 8.360 nan 0.000 0.462 155 T N 1.706 116.246 114.554 -0.022 0.000 3.032 155 T HA 0.294 4.644 4.350 0.000 0.000 0.312 155 T C -2.725 171.951 174.700 -0.040 0.000 1.078 155 T CA -1.536 60.547 62.100 -0.028 0.000 1.028 155 T CB 2.119 70.968 68.868 -0.032 0.000 1.091 155 T HN -0.137 nan 8.240 nan 0.000 0.457 156 P HA 0.203 nan 4.420 nan 0.000 0.269 156 P C 0.542 177.817 177.300 -0.041 0.000 1.215 156 P CA -0.312 62.770 63.100 -0.030 0.000 0.780 156 P CB 0.059 31.748 31.700 -0.017 0.000 0.898 157 T N -0.299 114.229 114.554 -0.042 0.000 2.649 157 T HA 0.158 4.508 4.350 0.000 0.000 0.337 157 T C 0.480 175.180 174.700 -0.000 0.000 1.070 157 T CA -0.209 61.867 62.100 -0.040 0.000 1.052 157 T CB -0.085 68.764 68.868 -0.030 0.000 0.994 157 T HN 0.200 nan 8.240 nan 0.000 0.544 158 I N 1.766 122.364 120.570 0.047 0.000 2.405 158 I HA 0.181 4.351 4.170 0.000 0.000 0.280 158 I C 0.062 176.276 176.117 0.161 0.000 1.027 158 I CA -0.949 60.400 61.300 0.082 0.000 1.161 158 I CB 1.236 39.279 38.000 0.072 0.000 1.300 158 I HN 0.477 nan 8.210 nan 0.000 0.463 159 Q N 6.397 126.260 119.800 0.106 0.000 2.288 159 Q HA 0.312 4.652 4.340 0.000 0.000 0.258 159 Q C -0.333 175.748 176.000 0.134 0.000 0.957 159 Q CA 0.085 55.964 55.803 0.125 0.000 0.919 159 Q CB 1.614 30.395 28.738 0.072 0.000 1.185 159 Q HN 0.491 nan 8.270 nan 0.000 0.408 160 K N 0.672 121.196 120.400 0.208 0.000 3.262 160 K HA 0.256 4.576 4.320 0.000 0.000 0.166 160 K C -0.524 176.208 176.600 0.221 0.000 1.091 160 K CA -0.150 56.242 56.287 0.174 0.000 0.798 160 K CB 0.773 33.356 32.500 0.139 0.000 0.953 160 K HN 0.907 nan 8.250 nan 0.000 0.588 161 G N 2.114 111.010 108.800 0.159 0.000 2.438 161 G HA2 -0.284 3.676 3.960 0.000 0.000 0.272 161 G HA3 -0.284 3.676 3.960 0.000 0.000 0.272 161 G C 0.284 175.300 174.900 0.194 0.000 0.991 161 G CA 1.054 46.240 45.100 0.144 0.000 1.348 161 G HN 1.086 nan 8.290 nan 0.000 0.483 162 S N -1.461 114.307 115.700 0.114 0.000 2.691 162 S HA -0.284 4.186 4.470 0.000 0.000 0.262 162 S C 0.385 174.927 174.600 -0.098 0.000 1.284 162 S CA 2.029 60.234 58.200 0.009 0.000 1.372 162 S CB -1.893 61.293 63.200 -0.023 0.000 1.693 162 S HN 2.046 nan 8.310 nan 0.000 0.647 163 Y N 1.756 122.075 120.300 0.033 0.000 2.364 163 Y HA 0.682 5.232 4.550 0.000 0.000 0.340 163 Y C 0.802 176.683 175.900 -0.033 0.000 0.975 163 Y CA -0.372 57.700 58.100 -0.046 0.000 1.089 163 Y CB 2.025 40.458 38.460 -0.044 0.000 1.192 163 Y HN 0.182 nan 8.280 nan 0.000 0.454 164 T N 4.345 118.879 114.554 -0.033 0.000 2.837 164 T HA 0.558 4.908 4.350 0.000 0.000 0.285 164 T C -0.830 173.740 174.700 -0.217 0.000 0.984 164 T CA -0.389 61.700 62.100 -0.019 0.000 1.049 164 T CB 0.340 69.190 68.868 -0.029 0.000 0.947 164 T HN 0.283 nan 8.240 nan 0.000 0.472 165 F N 0.806 120.755 119.950 -0.001 0.000 2.618 165 F HA 0.683 5.211 4.527 0.000 0.000 0.332 165 F C -0.258 175.442 175.800 -0.168 0.000 1.061 165 F CA -1.036 56.938 58.000 -0.044 0.000 0.974 165 F CB 1.701 40.690 39.000 -0.018 0.000 1.310 165 F HN 0.157 nan 8.300 nan 0.000 0.491 166 V N 2.981 122.820 119.914 -0.125 0.000 2.444 166 V HA 0.369 4.489 4.120 0.000 0.000 0.294 166 V C -2.362 173.268 176.094 -0.773 0.000 1.022 166 V CA -1.977 59.989 62.300 -0.556 0.000 0.850 166 V CB 1.738 32.963 31.823 -0.996 0.000 0.992 166 V HN 0.420 nan 8.190 nan 0.000 0.426 167 P HA 0.113 nan 4.420 nan 0.000 0.270 167 P C -0.921 176.155 177.300 -0.372 0.000 1.242 167 P CA -0.015 62.889 63.100 -0.326 0.000 0.768 167 P CB 0.363 31.966 31.700 -0.162 0.000 0.820 168 W N 3.789 125.117 121.300 0.048 0.000 2.390 168 W HA 0.623 5.284 4.660 0.000 0.000 0.362 168 W C -0.107 176.425 176.519 0.022 0.000 1.206 168 W CA -0.870 56.501 57.345 0.043 0.000 1.355 168 W CB 0.951 30.442 29.460 0.050 0.000 1.278 168 W HN 0.116 nan 8.180 nan 0.000 0.653 169 L N 1.638 123.055 121.223 0.324 0.000 2.445 169 L HA 0.339 4.679 4.340 0.000 0.000 0.262 169 L C -0.864 176.076 176.870 0.117 0.000 0.974 169 L CA -1.156 53.784 54.840 0.167 0.000 0.822 169 L CB 1.650 43.784 42.059 0.124 0.000 1.339 169 L HN 0.210 nan 8.230 nan 0.000 0.409 170 L N 1.564 122.820 121.223 0.054 0.000 2.565 170 L HA 0.143 4.483 4.340 0.000 0.000 0.275 170 L C 1.316 178.192 176.870 0.010 0.000 1.137 170 L CA 0.783 55.616 54.840 -0.012 0.000 0.915 170 L CB 1.031 43.082 42.059 -0.012 0.000 1.232 170 L HN 0.806 nan 8.230 nan 0.000 0.473 171 S N 5.255 120.935 115.700 -0.033 0.000 2.343 171 S HA 0.034 4.505 4.470 0.000 0.000 0.219 171 S C 0.296 174.983 174.600 0.145 0.000 1.033 171 S CA 1.331 59.556 58.200 0.041 0.000 1.014 171 S CB -0.092 63.108 63.200 -0.001 0.000 0.915 171 S HN 0.673 nan 8.310 nan 0.000 0.435 172 F N -1.086 118.874 119.950 0.017 0.000 2.770 172 F HA 0.746 5.273 4.527 0.000 0.000 0.313 172 F C -1.111 174.693 175.800 0.006 0.000 1.154 172 F CA -1.341 56.667 58.000 0.013 0.000 0.923 172 F CB 1.099 40.108 39.000 0.016 0.000 1.301 172 F HN -0.046 nan 8.300 nan 0.000 0.449 173 K N 1.966 122.546 120.400 0.300 0.000 2.502 173 K HA 0.646 4.966 4.320 0.000 0.000 0.257 173 K C -1.985 174.748 176.600 0.221 0.000 0.938 173 K CA -0.799 55.588 56.287 0.168 0.000 0.819 173 K CB 3.022 35.555 32.500 0.054 0.000 1.333 173 K HN 1.056 nan 8.250 nan 0.000 0.434 174 R N 1.830 122.436 120.500 0.175 0.000 2.510 174 R HA 0.407 4.747 4.340 0.000 0.000 0.287 174 R C -0.275 176.084 176.300 0.098 0.000 1.084 174 R CA 0.485 56.667 56.100 0.137 0.000 0.934 174 R CB 1.290 31.687 30.300 0.162 0.000 1.201 174 R HN 0.952 nan 8.270 nan 0.000 0.431 175 G N 1.736 110.579 108.800 0.070 0.000 2.598 175 G HA2 -0.345 3.615 3.960 0.000 0.000 0.244 175 G HA3 -0.345 3.615 3.960 0.000 0.000 0.244 175 G C 0.284 175.217 174.900 0.055 0.000 1.302 175 G CA 0.237 45.372 45.100 0.058 0.000 0.903 175 G HN 0.922 nan 8.290 nan 0.000 0.575 176 S N -1.514 114.220 115.700 0.056 0.000 2.578 176 S HA 0.576 5.046 4.470 0.000 0.000 0.228 176 S C 2.184 176.821 174.600 0.062 0.000 1.022 176 S CA 1.114 59.343 58.200 0.048 0.000 0.967 176 S CB 0.666 63.890 63.200 0.040 0.000 0.914 176 S HN 2.136 nan 8.310 nan 0.000 0.515 177 A N 1.287 124.165 122.820 0.098 0.000 2.066 177 A HA 0.485 4.805 4.320 0.000 0.000 0.218 177 A C 0.667 178.323 177.584 0.120 0.000 1.157 177 A CA 0.589 52.720 52.037 0.157 0.000 0.670 177 A CB -0.289 18.867 19.000 0.260 0.000 0.804 177 A HN 0.572 nan 8.150 nan 0.000 0.453 178 L N -1.188 120.074 121.223 0.066 0.000 2.422 178 L HA 0.570 4.910 4.340 0.000 0.000 0.264 178 L C -0.659 176.183 176.870 -0.046 0.000 0.984 178 L CA -0.418 54.409 54.840 -0.021 0.000 0.819 178 L CB 2.427 44.466 42.059 -0.034 0.000 1.330 178 L HN 0.174 nan 8.230 nan 0.000 0.410 179 E N 1.276 121.424 120.200 -0.086 0.000 2.356 179 E HA 0.293 4.644 4.350 0.000 0.000 0.275 179 E C -1.564 174.974 176.600 -0.104 0.000 0.904 179 E CA -0.718 55.638 56.400 -0.073 0.000 0.757 179 E CB 2.724 32.392 29.700 -0.053 0.000 1.232 179 E HN 0.413 nan 8.360 nan 0.000 0.442 180 E N 2.655 122.804 120.200 -0.086 0.000 2.266 180 E HA 0.232 4.582 4.350 0.000 0.000 0.277 180 E C -1.248 175.321 176.600 -0.052 0.000 1.018 180 E CA -0.248 56.101 56.400 -0.085 0.000 0.840 180 E CB 1.335 30.995 29.700 -0.067 0.000 1.082 180 E HN 0.338 nan 8.360 nan 0.000 0.395 181 K N 3.877 124.250 120.400 -0.044 0.000 2.656 181 K HA 0.085 4.405 4.320 0.000 0.000 0.253 181 K C -1.169 175.422 176.600 -0.014 0.000 1.002 181 K CA -0.182 56.086 56.287 -0.031 0.000 0.880 181 K CB 0.552 33.025 32.500 -0.046 0.000 1.232 181 K HN 0.638 nan 8.250 nan 0.000 0.456 182 E N 3.042 123.239 120.200 -0.004 0.000 2.210 182 E HA -0.308 4.042 4.350 0.000 0.000 0.201 182 E C -0.525 176.089 176.600 0.023 0.000 1.339 182 E CA 0.792 57.190 56.400 -0.004 0.000 0.699 182 E CB -1.126 28.557 29.700 -0.029 0.000 1.126 182 E HN 0.862 nan 8.360 nan 0.000 0.355 183 N N -0.133 118.615 118.700 0.080 0.000 2.780 183 N HA -0.204 4.536 4.740 0.000 0.000 0.248 183 N C -0.945 174.721 175.510 0.259 0.000 1.102 183 N CA 1.845 55.020 53.050 0.208 0.000 0.697 183 N CB -0.263 38.315 38.487 0.153 0.000 1.028 183 N HN 0.429 nan 8.380 nan 0.000 0.554 184 K N -0.230 120.238 120.400 0.114 0.000 2.578 184 K HA 0.496 4.816 4.320 0.000 0.000 0.287 184 K C -0.658 175.889 176.600 -0.089 0.000 1.010 184 K CA -0.687 55.636 56.287 0.060 0.000 0.889 184 K CB 1.252 33.775 32.500 0.039 0.000 1.514 184 K HN 0.005 nan 8.250 nan 0.000 0.424 185 I N 2.583 123.055 120.570 -0.164 0.000 2.330 185 I HA 0.157 4.327 4.170 0.000 0.000 0.286 185 I C -0.815 175.184 176.117 -0.196 0.000 1.025 185 I CA -0.906 60.238 61.300 -0.261 0.000 1.197 185 I CB 0.910 38.640 38.000 -0.451 0.000 1.358 185 I HN 0.232 nan 8.210 nan 0.000 0.467 186 L N 8.772 129.898 121.223 -0.161 0.000 2.305 186 L HA 0.369 4.709 4.340 0.000 0.000 0.281 186 L C -0.251 176.514 176.870 -0.174 0.000 1.085 186 L CA -0.112 54.641 54.840 -0.145 0.000 0.813 186 L CB 1.387 43.385 42.059 -0.101 0.000 1.157 186 L HN 0.271 nan 8.230 nan 0.000 0.436 187 V N 7.045 126.838 119.914 -0.202 0.000 2.334 187 V HA 0.309 4.429 4.120 0.000 0.000 0.267 187 V C 0.967 176.988 176.094 -0.122 0.000 1.040 187 V CA -0.606 61.548 62.300 -0.244 0.000 0.866 187 V CB 0.589 32.189 31.823 -0.373 0.000 1.019 187 V HN 0.750 nan 8.190 nan 0.000 0.468 188 K N 2.572 122.940 120.400 -0.054 0.000 2.314 188 K HA 0.208 4.528 4.320 0.000 0.000 0.198 188 K C 0.524 177.147 176.600 0.039 0.000 1.045 188 K CA 0.459 56.742 56.287 -0.007 0.000 0.988 188 K CB 0.631 33.136 32.500 0.008 0.000 0.783 188 K HN 0.653 nan 8.250 nan 0.000 0.484 189 E N 0.156 120.420 120.200 0.106 0.000 2.277 189 E HA 0.253 4.603 4.350 0.000 0.000 0.266 189 E C -1.054 175.682 176.600 0.227 0.000 0.901 189 E CA -0.422 56.073 56.400 0.158 0.000 0.782 189 E CB 1.963 31.772 29.700 0.183 0.000 1.228 189 E HN -0.225 nan 8.360 nan 0.000 0.424 190 T N 1.236 115.887 114.554 0.162 0.000 2.771 190 T HA 0.646 4.996 4.350 0.000 0.000 0.291 190 T C -0.163 174.640 174.700 0.173 0.000 0.954 190 T CA -0.253 61.944 62.100 0.162 0.000 1.045 190 T CB 0.988 69.904 68.868 0.080 0.000 0.917 190 T HN 0.644 nan 8.240 nan 0.000 0.484 191 G N 2.016 110.961 108.800 0.242 0.000 2.340 191 G HA2 0.417 4.377 3.960 0.000 0.000 0.299 191 G HA3 0.417 4.377 3.960 0.000 0.000 0.299 191 G C -2.206 172.712 174.900 0.030 0.000 1.291 191 G CA -0.839 44.301 45.100 0.067 0.000 0.841 191 G HN 0.474 nan 8.290 nan 0.000 0.500 192 Y N 0.124 120.381 120.300 -0.071 0.000 2.341 192 Y HA 0.676 5.226 4.550 -0.000 0.000 0.340 192 Y C -0.159 175.657 175.900 -0.139 0.000 0.997 192 Y CA -0.302 57.818 58.100 0.034 0.000 1.149 192 Y CB 1.005 39.488 38.460 0.039 0.000 1.171 192 Y HN 0.310 nan 8.280 nan 0.000 0.494 193 F N 2.937 123.030 119.950 0.237 0.000 2.507 193 F HA 0.410 4.937 4.527 0.000 0.000 0.327 193 F C -0.577 175.402 175.800 0.298 0.000 1.068 193 F CA -1.454 56.679 58.000 0.221 0.000 0.965 193 F CB 1.178 40.253 39.000 0.125 0.000 1.192 193 F HN 0.306 nan 8.300 nan 0.000 0.476 194 F N 4.077 124.222 119.950 0.326 0.000 2.308 194 F HA 0.643 5.170 4.527 0.000 0.000 0.370 194 F C -0.926 175.077 175.800 0.338 0.000 1.100 194 F CA -0.862 57.307 58.000 0.281 0.000 1.108 194 F CB -0.001 39.130 39.000 0.218 0.000 1.293 194 F HN 0.233 nan 8.300 nan 0.000 0.478 195 I N 7.042 127.517 120.570 -0.158 0.000 2.428 195 I HA 0.369 4.539 4.170 0.000 0.000 0.296 195 I C -1.002 174.884 176.117 -0.385 0.000 0.985 195 I CA -0.782 60.429 61.300 -0.149 0.000 1.260 195 I CB 1.188 39.257 38.000 0.114 0.000 1.389 195 I HN 0.557 nan 8.210 nan 0.000 0.484 196 Y N 2.532 122.669 120.300 -0.272 0.000 2.519 196 Y HA 0.882 5.432 4.550 -0.000 0.000 0.336 196 Y C -0.530 175.291 175.900 -0.133 0.000 1.089 196 Y CA -1.290 56.602 58.100 -0.347 0.000 1.025 196 Y CB 1.167 39.493 38.460 -0.224 0.000 1.318 196 Y HN 0.630 nan 8.280 nan 0.000 0.452 197 G N 1.692 110.340 108.800 -0.253 0.000 2.660 197 G HA2 0.590 4.550 3.960 0.000 0.000 0.294 197 G HA3 0.590 4.550 3.960 0.000 0.000 0.294 197 G C -2.322 172.318 174.900 -0.433 0.000 1.369 197 G CA -1.025 43.902 45.100 -0.289 0.000 0.912 197 G HN 0.800 nan 8.290 nan 0.000 0.479 198 Q N -0.108 119.310 119.800 -0.637 0.000 2.309 198 Q HA 0.589 4.929 4.340 0.000 0.000 0.273 198 Q C -1.935 173.695 176.000 -0.617 0.000 1.040 198 Q CA -0.620 54.831 55.803 -0.588 0.000 0.834 198 Q CB 3.052 31.350 28.738 -0.733 0.000 1.345 198 Q HN 0.455 nan 8.270 nan 0.000 0.414 199 V N 3.664 123.253 119.914 -0.542 0.000 2.623 199 V HA 0.370 4.490 4.120 0.000 0.000 0.304 199 V C -0.919 174.797 176.094 -0.629 0.000 1.054 199 V CA -0.829 61.073 62.300 -0.665 0.000 0.882 199 V CB 1.730 32.937 31.823 -1.026 0.000 1.002 199 V HN 0.721 nan 8.190 nan 0.000 0.424 200 L N 5.855 126.809 121.223 -0.449 0.000 2.290 200 L HA 0.546 4.886 4.340 0.000 0.000 0.284 200 L C -1.199 175.442 176.870 -0.382 0.000 1.078 200 L CA 0.159 54.828 54.840 -0.285 0.000 0.815 200 L CB 0.334 42.330 42.059 -0.105 0.000 1.162 200 L HN 0.544 nan 8.230 nan 0.000 0.435 201 Y N 2.620 122.917 120.300 -0.005 0.000 2.342 201 Y HA 0.375 4.925 4.550 0.000 0.000 0.338 201 Y C 0.985 176.877 175.900 -0.012 0.000 0.965 201 Y CA -0.619 57.471 58.100 -0.017 0.000 1.159 201 Y CB 1.529 39.979 38.460 -0.017 0.000 1.157 201 Y HN 0.673 nan 8.280 nan 0.000 0.486 202 T N -1.460 113.170 114.554 0.126 0.000 3.258 202 T HA 0.194 4.544 4.350 0.000 0.000 0.259 202 T C -0.324 174.415 174.700 0.064 0.000 0.963 202 T CA -0.518 61.625 62.100 0.073 0.000 0.919 202 T CB -0.238 68.652 68.868 0.036 0.000 1.110 202 T HN 0.444 nan 8.240 nan 0.000 0.550 203 D N 0.801 121.247 120.400 0.077 0.000 2.198 203 D HA 0.328 4.968 4.640 0.000 0.000 0.247 203 D C 0.420 176.729 176.300 0.015 0.000 1.010 203 D CA -0.605 53.417 54.000 0.036 0.000 0.880 203 D CB 2.002 42.812 40.800 0.018 0.000 1.209 203 D HN 0.059 nan 8.370 nan 0.000 0.451 204 K N 0.193 120.599 120.400 0.010 0.000 2.404 204 K HA 0.088 4.408 4.320 0.000 0.000 0.194 204 K C 0.125 176.736 176.600 0.018 0.000 1.023 204 K CA 0.095 56.390 56.287 0.014 0.000 1.094 204 K CB 0.385 32.895 32.500 0.018 0.000 0.841 204 K HN 0.352 nan 8.250 nan 0.000 0.523 205 T N 2.045 116.601 114.554 0.003 0.000 2.871 205 T HA -0.088 4.262 4.350 0.000 0.000 0.296 205 T C 0.945 175.646 174.700 0.002 0.000 0.998 205 T CA 0.109 62.226 62.100 0.029 0.000 1.162 205 T CB 0.233 69.084 68.868 -0.029 0.000 0.947 205 T HN 0.300 nan 8.240 nan 0.000 0.536 206 Y N 2.371 122.640 120.300 -0.052 0.000 2.215 206 Y HA -0.043 4.507 4.550 0.000 0.000 0.282 206 Y C 0.617 176.479 175.900 -0.062 0.000 1.207 206 Y CA 0.544 58.615 58.100 -0.048 0.000 1.196 206 Y CB -0.525 37.910 38.460 -0.042 0.000 0.969 206 Y HN 0.668 nan 8.280 nan 0.000 0.528 207 A N 1.112 123.255 122.820 -1.128 0.000 2.455 207 A HA 0.749 5.069 4.320 0.000 0.000 0.300 207 A C -0.613 176.619 177.584 -0.587 0.000 1.040 207 A CA -0.979 50.538 52.037 -0.866 0.000 0.697 207 A CB 1.347 19.689 19.000 -1.096 0.000 1.265 207 A HN 0.210 nan 8.150 nan 0.000 0.407 208 M N 0.486 119.785 119.600 -0.502 0.000 2.812 208 M HA 0.857 5.337 4.480 0.000 0.000 0.285 208 M C 0.287 176.174 176.300 -0.688 0.000 1.216 208 M CA 0.111 55.032 55.300 -0.631 0.000 0.749 208 M CB 1.824 33.940 32.600 -0.807 0.000 1.756 208 M HN 1.812 nan 8.290 nan 0.000 0.439 209 G N 0.482 108.706 108.800 -0.959 0.000 2.347 209 G HA2 0.295 4.255 3.960 0.000 0.000 0.321 209 G HA3 0.295 4.255 3.960 0.000 0.000 0.321 209 G C -1.800 173.081 174.900 -0.031 0.000 1.412 209 G CA -0.943 43.933 45.100 -0.373 0.000 0.990 209 G HN 1.120 nan 8.290 nan 0.000 0.637 210 H N -1.308 117.778 119.070 0.027 0.000 2.928 210 H HA 0.790 5.346 4.556 0.000 0.000 0.371 210 H C -1.320 173.982 175.328 -0.043 0.000 1.186 210 H CA -1.138 54.913 56.048 0.006 0.000 1.134 210 H CB 1.728 31.511 29.762 0.034 0.000 1.824 210 H HN 0.553 nan 8.280 nan 0.000 0.554 211 L N 2.157 123.392 121.223 0.020 0.000 2.322 211 L HA 0.417 4.757 4.340 0.000 0.000 0.281 211 L C 0.030 176.879 176.870 -0.035 0.000 1.014 211 L CA -0.761 54.061 54.840 -0.030 0.000 0.815 211 L CB 1.819 43.880 42.059 0.003 0.000 1.247 211 L HN 0.458 nan 8.230 nan 0.000 0.421 212 I N 3.587 124.131 120.570 -0.044 0.000 2.291 212 I HA 0.186 4.356 4.170 0.000 0.000 0.292 212 I C 0.012 176.094 176.117 -0.057 0.000 1.064 212 I CA -0.216 61.041 61.300 -0.072 0.000 1.269 212 I CB 0.477 38.497 38.000 0.032 0.000 1.418 212 I HN 0.593 nan 8.210 nan 0.000 0.485 213 Q N 6.299 126.078 119.800 -0.035 0.000 2.222 213 Q HA 0.487 4.827 4.340 0.000 0.000 0.252 213 Q C -0.262 175.720 176.000 -0.029 0.000 0.926 213 Q CA -0.862 54.920 55.803 -0.035 0.000 0.899 213 Q CB 2.459 31.192 28.738 -0.008 0.000 1.250 213 Q HN 0.478 nan 8.270 nan 0.000 0.441 214 R N 2.116 122.578 120.500 -0.064 0.000 2.360 214 R HA 0.221 4.561 4.340 0.000 0.000 0.318 214 R C -1.143 175.116 176.300 -0.069 0.000 0.950 214 R CA -0.625 55.433 56.100 -0.071 0.000 0.837 214 R CB 0.939 31.181 30.300 -0.098 0.000 1.165 214 R HN 0.475 nan 8.270 nan 0.000 0.458 215 K N 3.716 124.075 120.400 -0.067 0.000 2.250 215 K HA 0.121 4.441 4.320 0.000 0.000 0.285 215 K C -0.653 175.891 176.600 -0.093 0.000 1.097 215 K CA -0.246 55.997 56.287 -0.074 0.000 0.913 215 K CB 0.441 32.900 32.500 -0.068 0.000 1.179 215 K HN 0.277 nan 8.250 nan 0.000 0.462 216 K N 2.927 123.272 120.400 -0.092 0.000 2.402 216 K HA -0.039 4.281 4.320 0.000 0.000 0.285 216 K C 0.986 177.506 176.600 -0.133 0.000 1.054 216 K CA -0.064 56.158 56.287 -0.107 0.000 1.001 216 K CB 0.967 33.417 32.500 -0.083 0.000 0.946 216 K HN 0.378 nan 8.250 nan 0.000 0.473 217 V N 4.349 124.150 119.914 -0.190 0.000 2.490 217 V HA -0.201 3.919 4.120 0.000 0.000 0.250 217 V C 0.272 176.255 176.094 -0.185 0.000 1.061 217 V CA 1.657 63.826 62.300 -0.220 0.000 1.064 217 V CB -0.321 31.317 31.823 -0.309 0.000 0.670 217 V HN 0.736 nan 8.190 nan 0.000 0.461 218 H N -2.064 116.918 119.070 -0.146 0.000 2.595 218 H HA 0.719 5.275 4.556 0.000 0.000 0.346 218 H C -0.887 174.189 175.328 -0.419 0.000 1.181 218 H CA -0.925 54.944 56.048 -0.299 0.000 1.242 218 H CB 1.945 31.552 29.762 -0.259 0.000 1.652 218 H HN 0.078 nan 8.280 nan 0.000 0.548 219 V N 1.799 121.363 119.914 -0.585 0.000 2.932 219 V HA 0.310 4.430 4.120 0.000 0.000 0.307 219 V C -1.375 174.231 176.094 -0.812 0.000 1.147 219 V CA -0.907 61.093 62.300 -0.499 0.000 0.951 219 V CB 1.660 33.340 31.823 -0.239 0.000 1.031 219 V HN 0.509 nan 8.190 nan 0.000 0.426 220 F N 1.346 121.306 119.950 0.015 0.000 2.565 220 F HA 0.803 5.330 4.527 0.000 0.000 0.313 220 F C 1.150 176.950 175.800 0.000 0.000 1.091 220 F CA 0.296 58.298 58.000 0.003 0.000 0.915 220 F CB 1.923 40.923 39.000 0.000 0.000 1.208 220 F HN 0.893 nan 8.300 nan 0.000 0.453 221 G N 2.419 111.333 108.800 0.191 0.000 2.698 221 G HA2 -0.419 3.541 3.960 0.000 0.000 0.346 221 G HA3 -0.419 3.541 3.960 0.000 0.000 0.346 221 G C 0.740 175.675 174.900 0.059 0.000 1.287 221 G CA 1.178 46.338 45.100 0.099 0.000 0.990 221 G HN 0.845 nan 8.290 nan 0.000 0.545 222 D N 1.412 121.841 120.400 0.050 0.000 2.328 222 D HA 0.188 4.828 4.640 0.000 0.000 0.221 222 D C 0.908 177.224 176.300 0.025 0.000 1.072 222 D CA 0.660 54.677 54.000 0.030 0.000 0.850 222 D CB -0.220 40.595 40.800 0.024 0.000 0.922 222 D HN 0.715 nan 8.370 nan 0.000 0.516 223 E N -0.035 120.187 120.200 0.037 0.000 2.447 223 E HA 0.101 4.451 4.350 0.000 0.000 0.259 223 E C -0.180 176.422 176.600 0.002 0.000 1.196 223 E CA -0.204 56.211 56.400 0.026 0.000 0.995 223 E CB 0.788 30.515 29.700 0.044 0.000 0.974 223 E HN 0.118 nan 8.360 nan 0.000 0.465 224 L N 1.557 122.775 121.223 -0.007 0.000 2.317 224 L HA 0.078 4.418 4.340 0.000 0.000 0.281 224 L C 1.256 178.105 176.870 -0.034 0.000 1.024 224 L CA 0.308 55.136 54.840 -0.020 0.000 0.810 224 L CB 1.622 43.671 42.059 -0.017 0.000 1.240 224 L HN 0.588 nan 8.230 nan 0.000 0.427 225 S N 3.349 119.022 115.700 -0.045 0.000 2.387 225 S HA -0.030 4.440 4.470 0.000 0.000 0.226 225 S C 0.532 175.096 174.600 -0.060 0.000 1.026 225 S CA 0.627 58.790 58.200 -0.061 0.000 0.972 225 S CB 0.092 63.253 63.200 -0.065 0.000 0.814 225 S HN 0.439 nan 8.310 nan 0.000 0.477 226 L N 3.078 124.269 121.223 -0.053 0.000 2.294 226 L HA 0.615 4.955 4.340 0.000 0.000 0.283 226 L C -0.873 175.968 176.870 -0.048 0.000 1.015 226 L CA -0.565 54.243 54.840 -0.054 0.000 0.831 226 L CB 1.721 43.745 42.059 -0.058 0.000 1.217 226 L HN 0.138 nan 8.230 nan 0.000 0.420 227 V N 0.800 120.680 119.914 -0.056 0.000 2.715 227 V HA 0.652 4.772 4.120 0.000 0.000 0.310 227 V C 0.025 176.069 176.094 -0.082 0.000 1.054 227 V CA -0.451 61.812 62.300 -0.062 0.000 0.928 227 V CB 1.621 33.403 31.823 -0.068 0.000 1.007 227 V HN 0.679 nan 8.190 nan 0.000 0.437 228 T N 5.092 119.595 114.554 -0.085 0.000 2.727 228 T HA 0.466 4.816 4.350 0.000 0.000 0.298 228 T C 1.116 175.695 174.700 -0.203 0.000 0.942 228 T CA -0.107 61.927 62.100 -0.109 0.000 0.997 228 T CB 0.917 69.745 68.868 -0.068 0.000 0.917 228 T HN 0.629 nan 8.240 nan 0.000 0.487 229 L N 2.519 123.541 121.223 -0.335 0.000 2.007 229 L HA 0.217 4.557 4.340 0.000 0.000 0.205 229 L C -0.004 176.321 176.870 -0.909 0.000 1.073 229 L CA 1.286 55.681 54.840 -0.742 0.000 0.744 229 L CB -0.003 41.431 42.059 -1.042 0.000 0.898 229 L HN 0.538 nan 8.230 nan 0.000 0.435 230 F N -1.475 118.445 119.950 -0.051 0.000 2.565 230 F HA 0.571 5.098 4.527 -0.000 0.000 0.313 230 F C -0.027 175.707 175.800 -0.111 0.000 1.091 230 F CA -0.828 57.129 58.000 -0.071 0.000 0.915 230 F CB 1.636 40.587 39.000 -0.082 0.000 1.208 230 F HN -0.200 nan 8.300 nan 0.000 0.453 231 R N 1.382 121.916 120.500 0.056 0.000 2.686 231 R HA 0.812 5.152 4.340 0.000 0.000 0.283 231 R C -2.149 174.081 176.300 -0.117 0.000 0.978 231 R CA -0.424 55.635 56.100 -0.067 0.000 0.897 231 R CB 2.002 32.272 30.300 -0.051 0.000 1.192 231 R HN 0.909 nan 8.270 nan 0.000 0.457 232 c N 6.334 124.789 118.600 -0.241 0.000 2.397 232 c HA 0.674 5.244 4.570 0.000 0.000 0.325 232 c C -0.984 172.980 174.090 -0.210 0.000 1.201 232 c CA -0.487 55.682 56.329 -0.267 0.000 1.377 232 c CB 0.153 42.295 42.510 -0.613 0.000 2.038 232 c HN 0.812 nan 8.230 nan 0.000 0.457 233 I N 5.293 125.785 120.570 -0.130 0.000 2.730 233 I HA 0.549 4.719 4.170 0.000 0.000 0.298 233 I C -0.883 175.171 176.117 -0.104 0.000 1.089 233 I CA -0.453 60.759 61.300 -0.146 0.000 1.041 233 I CB 2.019 39.933 38.000 -0.143 0.000 1.235 233 I HN 0.429 nan 8.210 nan 0.000 0.423 234 Q N 3.905 123.617 119.800 -0.146 0.000 2.284 234 Q HA 0.393 4.733 4.340 0.000 0.000 0.269 234 Q C -1.302 174.603 176.000 -0.160 0.000 1.026 234 Q CA -0.794 54.951 55.803 -0.098 0.000 0.831 234 Q CB 2.792 31.520 28.738 -0.018 0.000 1.322 234 Q HN 0.547 nan 8.270 nan 0.000 0.419 235 N N 2.089 120.717 118.700 -0.121 0.000 2.415 235 N HA 0.284 5.024 4.740 0.000 0.000 0.248 235 N C -0.181 175.278 175.510 -0.086 0.000 1.271 235 N CA 0.368 53.340 53.050 -0.129 0.000 0.913 235 N CB 0.598 39.050 38.487 -0.059 0.000 1.129 235 N HN 0.411 nan 8.380 nan 0.000 0.444 236 M N 1.409 120.961 119.600 -0.079 0.000 2.465 236 M HA 0.472 4.953 4.480 0.000 0.000 0.316 236 M C -2.327 173.975 176.300 0.003 0.000 1.121 236 M CA -1.981 53.301 55.300 -0.030 0.000 0.934 236 M CB 1.274 33.852 32.600 -0.038 0.000 1.692 236 M HN 0.274 nan 8.290 nan 0.000 0.444 237 P HA 0.373 nan 4.420 nan 0.000 0.283 237 P C 0.118 177.430 177.300 0.021 0.000 1.271 237 P CA -0.295 62.817 63.100 0.020 0.000 0.841 237 P CB 1.407 33.118 31.700 0.019 0.000 1.122 238 E N -0.069 120.145 120.200 0.022 0.000 2.058 238 E HA -0.068 4.282 4.350 0.000 0.000 0.194 238 E C 0.653 177.264 176.600 0.017 0.000 0.997 238 E CA 1.563 57.974 56.400 0.020 0.000 0.801 238 E CB -0.678 29.032 29.700 0.017 0.000 0.746 238 E HN 0.631 nan 8.360 nan 0.000 0.450 239 T N -1.437 113.127 114.554 0.016 0.000 2.795 239 T HA 0.474 4.824 4.350 0.000 0.000 0.282 239 T C 0.638 175.348 174.700 0.017 0.000 0.980 239 T CA -0.680 61.429 62.100 0.015 0.000 1.012 239 T CB 1.396 70.272 68.868 0.013 0.000 0.936 239 T HN 0.138 nan 8.240 nan 0.000 0.457 240 L N 1.038 122.271 121.223 0.018 0.000 3.795 240 L HA -0.100 4.240 4.340 0.000 0.000 0.489 240 L C -2.062 174.822 176.870 0.024 0.000 1.259 240 L CA -0.576 54.276 54.840 0.020 0.000 0.765 240 L CB -1.534 40.536 42.059 0.018 0.000 1.519 240 L HN 0.589 nan 8.230 nan 0.000 0.842 241 P HA 0.088 nan 4.420 nan 0.000 0.260 241 P C -0.552 176.775 177.300 0.044 0.000 1.185 241 P CA 0.518 63.638 63.100 0.034 0.000 0.763 241 P CB 0.381 32.102 31.700 0.035 0.000 0.776 242 N N 2.567 121.296 118.700 0.048 0.000 2.664 242 N HA 0.239 4.979 4.740 0.000 0.000 0.268 242 N C -1.323 174.226 175.510 0.065 0.000 1.222 242 N CA -0.561 52.522 53.050 0.055 0.000 0.805 242 N CB 0.636 39.147 38.487 0.040 0.000 1.399 242 N HN 0.162 nan 8.380 nan 0.000 0.547 243 N N 0.907 119.665 118.700 0.097 0.000 2.519 243 N HA 0.244 4.984 4.740 0.000 0.000 0.286 243 N C -0.916 174.685 175.510 0.151 0.000 1.079 243 N CA -0.458 52.661 53.050 0.114 0.000 0.878 243 N CB 1.563 40.118 38.487 0.114 0.000 1.375 243 N HN 0.498 nan 8.380 nan 0.000 0.514 244 S N 0.387 116.150 115.700 0.106 0.000 2.580 244 S HA 0.506 4.977 4.470 0.000 0.000 0.274 244 S C 0.200 174.897 174.600 0.162 0.000 1.329 244 S CA -0.558 57.697 58.200 0.092 0.000 1.036 244 S CB 1.228 64.477 63.200 0.082 0.000 0.919 244 S HN 0.559 nan 8.310 nan 0.000 0.515 245 c N 3.468 122.193 118.600 0.207 0.000 2.609 245 c HA 0.749 5.319 4.570 0.000 0.000 0.313 245 c C -1.567 172.718 174.090 0.326 0.000 1.175 245 c CA -0.642 55.854 56.329 0.279 0.000 1.434 245 c CB 0.521 43.251 42.510 0.367 0.000 2.005 245 c HN 0.968 nan 8.230 nan 0.000 0.471 246 Y N 3.888 124.262 120.300 0.123 0.000 2.373 246 Y HA 0.689 5.239 4.550 0.000 0.000 0.336 246 Y C -0.207 175.730 175.900 0.061 0.000 0.979 246 Y CA 0.028 58.189 58.100 0.101 0.000 1.080 246 Y CB 1.802 40.315 38.460 0.087 0.000 1.190 246 Y HN 0.726 nan 8.280 nan 0.000 0.446 247 S N 3.259 118.753 115.700 -0.343 0.000 2.671 247 S HA 0.997 5.467 4.470 0.000 0.000 0.299 247 S C -1.415 172.807 174.600 -0.631 0.000 1.116 247 S CA -0.054 57.965 58.200 -0.301 0.000 0.912 247 S CB 1.565 64.660 63.200 -0.176 0.000 1.130 247 S HN 1.131 nan 8.310 nan 0.000 0.501 248 A N 0.147 122.688 122.820 -0.464 0.000 2.586 248 A HA 0.898 5.218 4.320 0.000 0.000 0.291 248 A C -0.388 176.609 177.584 -0.978 0.000 1.062 248 A CA -0.094 51.553 52.037 -0.650 0.000 0.666 248 A CB 0.888 19.646 19.000 -0.403 0.000 1.281 248 A HN 1.454 nan 8.150 nan 0.000 0.421 249 G N -0.869 107.178 108.800 -1.255 0.000 2.488 249 G HA2 0.584 4.544 3.960 0.000 0.000 0.301 249 G HA3 0.584 4.544 3.960 0.000 0.000 0.301 249 G C -1.603 173.208 174.900 -0.149 0.000 1.339 249 G CA -0.493 44.078 45.100 -0.883 0.000 0.803 249 G HN 0.887 nan 8.290 nan 0.000 0.482 250 I N 0.579 121.314 120.570 0.274 0.000 2.437 250 I HA 0.706 4.876 4.170 0.000 0.000 0.298 250 I C 0.455 176.859 176.117 0.478 0.000 0.984 250 I CA -0.671 60.874 61.300 0.409 0.000 1.214 250 I CB 1.917 40.140 38.000 0.372 0.000 1.365 250 I HN 0.785 nan 8.210 nan 0.000 0.469 251 A N 4.760 127.824 122.820 0.407 0.000 2.572 251 A HA 0.531 4.851 4.320 0.000 0.000 0.295 251 A C -0.937 176.755 177.584 0.180 0.000 1.072 251 A CA -0.776 51.418 52.037 0.261 0.000 0.691 251 A CB 1.699 20.794 19.000 0.158 0.000 1.291 251 A HN 0.683 nan 8.150 nan 0.000 0.404 252 K N 2.574 122.948 120.400 -0.043 0.000 2.229 252 K HA 0.493 4.813 4.320 0.000 0.000 0.247 252 K C -0.984 175.553 176.600 -0.105 0.000 1.117 252 K CA -0.199 55.899 56.287 -0.314 0.000 1.036 252 K CB -0.318 31.745 32.500 -0.727 0.000 1.654 252 K HN 0.650 nan 8.250 nan 0.000 0.405 253 L N 1.949 123.201 121.223 0.048 0.000 2.439 253 L HA 0.311 4.651 4.340 0.000 0.000 0.261 253 L C 0.285 177.149 176.870 -0.011 0.000 1.153 253 L CA -0.334 54.487 54.840 -0.031 0.000 0.808 253 L CB 0.818 42.762 42.059 -0.192 0.000 1.126 253 L HN 0.482 nan 8.230 nan 0.000 0.460 254 E N 0.523 120.681 120.200 -0.071 0.000 2.199 254 E HA 0.128 4.478 4.350 0.000 0.000 0.269 254 E C -0.845 175.701 176.600 -0.091 0.000 0.899 254 E CA -0.758 55.608 56.400 -0.056 0.000 0.772 254 E CB 1.697 31.355 29.700 -0.071 0.000 1.155 254 E HN 0.480 nan 8.360 nan 0.000 0.408 255 E N 1.834 122.009 120.200 -0.043 0.000 3.072 255 E HA -0.184 4.166 4.350 0.000 0.000 0.241 255 E C 0.628 177.166 176.600 -0.104 0.000 0.962 255 E CA 1.384 57.754 56.400 -0.049 0.000 0.955 255 E CB -0.395 29.301 29.700 -0.007 0.000 0.899 255 E HN 0.783 nan 8.360 nan 0.000 0.547 256 G N 3.996 112.727 108.800 -0.115 0.000 2.352 256 G HA2 -0.212 3.748 3.960 0.000 0.000 0.204 256 G HA3 -0.212 3.748 3.960 0.000 0.000 0.204 256 G C -0.129 174.681 174.900 -0.149 0.000 1.004 256 G CA -0.093 44.929 45.100 -0.130 0.000 0.648 256 G HN 0.628 nan 8.290 nan 0.000 0.491 257 D N 1.652 121.949 120.400 -0.171 0.000 2.378 257 D HA 0.503 5.143 4.640 0.000 0.000 0.238 257 D C 0.579 176.787 176.300 -0.154 0.000 1.180 257 D CA 0.683 54.586 54.000 -0.162 0.000 0.895 257 D CB 0.718 41.418 40.800 -0.166 0.000 1.192 257 D HN 0.585 nan 8.370 nan 0.000 0.438 258 E N 0.011 120.134 120.200 -0.128 0.000 2.317 258 E HA 0.511 4.861 4.350 0.000 0.000 0.270 258 E C -0.762 175.791 176.600 -0.078 0.000 0.885 258 E CA -0.708 55.625 56.400 -0.111 0.000 0.760 258 E CB 1.948 31.599 29.700 -0.082 0.000 1.227 258 E HN 0.182 nan 8.360 nan 0.000 0.434 259 L N 2.338 123.528 121.223 -0.055 0.000 2.334 259 L HA 0.468 4.808 4.340 0.000 0.000 0.276 259 L C -0.511 176.482 176.870 0.206 0.000 1.014 259 L CA -0.636 54.240 54.840 0.060 0.000 0.815 259 L CB 1.407 43.510 42.059 0.073 0.000 1.268 259 L HN 0.525 nan 8.230 nan 0.000 0.428 260 Q N 2.607 122.548 119.800 0.235 0.000 2.421 260 Q HA 0.682 5.022 4.340 0.000 0.000 0.280 260 Q C -1.290 174.755 176.000 0.075 0.000 1.085 260 Q CA -0.856 55.126 55.803 0.298 0.000 0.807 260 Q CB 2.922 31.823 28.738 0.272 0.000 1.405 260 Q HN 0.523 nan 8.270 nan 0.000 0.419 261 L N 1.623 122.852 121.223 0.011 0.000 2.295 261 L HA 0.851 5.191 4.340 0.000 0.000 0.281 261 L C -1.321 175.528 176.870 -0.035 0.000 1.018 261 L CA -0.482 54.232 54.840 -0.210 0.000 0.841 261 L CB 0.974 42.737 42.059 -0.493 0.000 1.218 261 L HN 0.897 nan 8.230 nan 0.000 0.424 262 A N 6.151 128.901 122.820 -0.115 0.000 2.342 262 A HA 0.728 5.048 4.320 0.000 0.000 0.323 262 A C -0.773 176.711 177.584 -0.166 0.000 1.125 262 A CA -0.546 51.262 52.037 -0.382 0.000 0.785 262 A CB 0.942 19.784 19.000 -0.263 0.000 1.221 262 A HN 0.688 nan 8.150 nan 0.000 0.463 263 I N 3.986 124.411 120.570 -0.240 0.000 2.328 263 I HA 0.307 4.477 4.170 0.000 0.000 0.287 263 I C -1.845 174.174 176.117 -0.163 0.000 1.012 263 I CA -1.933 59.314 61.300 -0.090 0.000 1.195 263 I CB 2.216 40.203 38.000 -0.023 0.000 1.350 263 I HN 0.435 nan 8.210 nan 0.000 0.464 264 P HA 0.203 nan 4.420 nan 0.000 0.226 264 P C -0.337 176.721 177.300 -0.403 0.000 1.758 264 P CA -0.147 62.614 63.100 -0.566 0.000 0.896 264 P CB -0.054 31.364 31.700 -0.471 0.000 1.784 265 R N 0.105 120.441 120.500 -0.273 0.000 2.686 265 R HA 0.360 4.700 4.340 0.000 0.000 0.286 265 R C -0.122 176.103 176.300 -0.126 0.000 0.969 265 R CA -0.662 55.329 56.100 -0.182 0.000 0.898 265 R CB 1.673 31.888 30.300 -0.141 0.000 1.183 265 R HN 0.030 nan 8.270 nan 0.000 0.456 266 E N 1.902 122.049 120.200 -0.089 0.000 2.366 266 E HA 0.079 4.429 4.350 0.000 0.000 0.266 266 E C -0.528 176.060 176.600 -0.021 0.000 1.051 266 E CA -0.324 56.053 56.400 -0.038 0.000 0.884 266 E CB 0.513 30.199 29.700 -0.023 0.000 1.006 266 E HN 0.482 nan 8.360 nan 0.000 0.417 267 N N 1.243 119.942 118.700 -0.001 0.000 2.724 267 N HA -0.229 4.511 4.740 0.000 0.000 0.293 267 N C -1.208 174.300 175.510 -0.003 0.000 1.090 267 N CA 0.889 53.941 53.050 0.002 0.000 0.793 267 N CB -0.748 37.742 38.487 0.004 0.000 0.958 267 N HN 0.448 nan 8.380 nan 0.000 0.575 268 A N 2.393 125.212 122.820 -0.002 0.000 2.347 268 A HA 0.181 4.501 4.320 0.000 0.000 0.287 268 A C 0.685 178.286 177.584 0.029 0.000 1.199 268 A CA -0.470 51.575 52.037 0.012 0.000 0.851 268 A CB 0.532 19.547 19.000 0.026 0.000 1.118 268 A HN 0.269 nan 8.150 nan 0.000 0.525 269 Q N 1.992 121.814 119.800 0.037 0.000 2.300 269 Q HA 0.381 4.721 4.340 0.000 0.000 0.262 269 Q C -0.081 175.960 176.000 0.068 0.000 1.109 269 Q CA 0.581 56.407 55.803 0.038 0.000 0.905 269 Q CB 0.143 28.900 28.738 0.032 0.000 1.280 269 Q HN 0.768 nan 8.270 nan 0.000 0.426 270 I N -2.149 118.433 120.570 0.020 0.000 3.191 270 I HA 0.648 4.818 4.170 0.000 0.000 0.313 270 I C -0.568 175.514 176.117 -0.058 0.000 1.193 270 I CA -1.086 60.196 61.300 -0.030 0.000 0.968 270 I CB 2.350 40.288 38.000 -0.103 0.000 1.262 270 I HN 0.227 nan 8.210 nan 0.000 0.456 271 S N 2.031 117.679 115.700 -0.087 0.000 2.617 271 S HA 0.631 5.101 4.470 0.000 0.000 0.283 271 S C -0.086 174.468 174.600 -0.077 0.000 1.189 271 S CA -0.710 57.455 58.200 -0.060 0.000 1.036 271 S CB 0.994 64.173 63.200 -0.036 0.000 1.014 271 S HN 0.639 nan 8.310 nan 0.000 0.522 272 L N 3.122 124.316 121.223 -0.049 0.000 3.141 272 L HA 0.394 4.734 4.340 0.000 0.000 0.267 272 L C -0.398 176.474 176.870 0.002 0.000 1.281 272 L CA -0.243 54.566 54.840 -0.051 0.000 1.037 272 L CB 0.222 42.240 42.059 -0.067 0.000 1.407 272 L HN 0.574 nan 8.230 nan 0.000 0.566 273 D N 0.473 120.889 120.400 0.028 0.000 2.256 273 D HA 0.134 4.774 4.640 0.000 0.000 0.250 273 D C 1.032 177.406 176.300 0.122 0.000 1.093 273 D CA 0.002 54.041 54.000 0.064 0.000 0.882 273 D CB 2.729 43.564 40.800 0.058 0.000 1.185 273 D HN 0.219 nan 8.370 nan 0.000 0.437 274 G N 1.752 110.636 108.800 0.140 0.000 2.559 274 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 274 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 274 G C 0.979 176.011 174.900 0.221 0.000 1.126 274 G CA 0.345 45.570 45.100 0.208 0.000 0.778 274 G HN 0.498 nan 8.290 nan 0.000 0.543 275 D N -0.453 120.044 120.400 0.162 0.000 2.348 275 D HA 0.038 4.678 4.640 0.000 0.000 0.211 275 D C 1.780 178.244 176.300 0.273 0.000 0.998 275 D CA 0.152 54.234 54.000 0.135 0.000 0.873 275 D CB 0.117 40.962 40.800 0.075 0.000 0.925 275 D HN 0.186 nan 8.370 nan 0.000 0.524 276 V N -0.745 119.353 119.914 0.306 0.000 3.484 276 V HA 0.179 4.299 4.120 0.000 0.000 0.252 276 V C 0.025 176.240 176.094 0.202 0.000 1.282 276 V CA 0.791 63.249 62.300 0.263 0.000 1.104 276 V CB 0.815 32.708 31.823 0.116 0.000 0.868 276 V HN 0.142 nan 8.190 nan 0.000 0.457 277 T N 2.754 117.452 114.554 0.240 0.000 2.892 277 T HA 0.620 4.971 4.350 0.000 0.000 0.311 277 T C -1.004 173.944 174.700 0.413 0.000 1.033 277 T CA -0.209 61.950 62.100 0.097 0.000 0.991 277 T CB 0.568 69.432 68.868 -0.006 0.000 0.981 277 T HN 0.311 nan 8.240 nan 0.000 0.457 278 F N 1.506 121.633 119.950 0.295 0.000 2.745 278 F HA 0.926 5.453 4.527 0.000 0.000 0.316 278 F C -2.007 173.796 175.800 0.006 0.000 1.155 278 F CA -1.888 56.244 58.000 0.221 0.000 0.937 278 F CB 1.446 40.554 39.000 0.181 0.000 1.361 278 F HN 0.354 nan 8.300 nan 0.000 0.472 279 F N 0.639 120.400 119.950 -0.313 0.000 2.651 279 F HA 0.724 5.251 4.527 0.000 0.000 0.327 279 F C -0.806 174.581 175.800 -0.689 0.000 1.133 279 F CA -0.703 56.899 58.000 -0.663 0.000 1.076 279 F CB 1.514 39.818 39.000 -1.160 0.000 1.315 279 F HN 1.114 nan 8.300 nan 0.000 0.499 280 G N 2.265 110.461 108.800 -1.007 0.000 2.606 280 G HA2 0.935 4.895 3.960 0.000 0.000 0.300 280 G HA3 0.935 4.895 3.960 0.000 0.000 0.300 280 G C -2.312 171.900 174.900 -1.147 0.000 1.360 280 G CA -0.299 44.112 45.100 -1.149 0.000 0.783 280 G HN 1.505 nan 8.290 nan 0.000 0.484 281 A N -0.754 121.815 122.820 -0.417 0.000 2.577 281 A HA 0.777 5.097 4.320 0.000 0.000 0.297 281 A C -1.215 176.542 177.584 0.288 0.000 1.060 281 A CA -0.231 51.812 52.037 0.010 0.000 0.697 281 A CB 1.254 20.206 19.000 -0.079 0.000 1.281 281 A HN 2.190 nan 8.150 nan 0.000 0.402 282 L N -0.812 120.685 121.223 0.456 0.000 2.354 282 L HA 0.947 5.287 4.340 0.000 0.000 0.264 282 L C -0.499 176.544 176.870 0.290 0.000 1.008 282 L CA -0.801 54.255 54.840 0.361 0.000 0.819 282 L CB 1.871 44.132 42.059 0.337 0.000 1.339 282 L HN 0.663 nan 8.230 nan 0.000 0.420 283 K N 2.040 122.499 120.400 0.098 0.000 2.185 283 K HA 0.656 4.976 4.320 0.000 0.000 0.269 283 K C -1.137 175.373 176.600 -0.150 0.000 0.987 283 K CA -0.517 55.612 56.287 -0.263 0.000 0.865 283 K CB 1.171 33.434 32.500 -0.395 0.000 1.090 283 K HN 0.779 nan 8.250 nan 0.000 0.450 284 L N 4.954 126.080 121.223 -0.162 0.000 2.371 284 L HA 0.195 4.535 4.340 0.000 0.000 0.272 284 L C 0.701 177.525 176.870 -0.076 0.000 1.124 284 L CA -0.735 54.066 54.840 -0.065 0.000 0.816 284 L CB 0.513 42.562 42.059 -0.017 0.000 1.129 284 L HN 0.590 nan 8.230 nan 0.000 0.448 285 L N 0.000 121.191 121.223 -0.054 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 285 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502