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_F 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 0.001 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 3.536 118.093 114.554 0.004 0.000 2.900 143 T HA 0.485 4.835 4.350 0.000 0.000 0.295 143 T C -0.699 174.007 174.700 0.010 0.000 1.044 143 T CA -0.524 61.582 62.100 0.010 0.000 0.995 143 T CB 2.402 71.281 68.868 0.018 0.000 1.072 143 T HN 0.685 nan 8.240 nan 0.000 0.473 144 Q N 2.414 122.225 119.800 0.018 0.000 2.421 144 Q HA 0.227 4.567 4.340 0.000 0.000 0.242 144 Q C -0.684 175.350 176.000 0.057 0.000 1.024 144 Q CA -0.672 55.144 55.803 0.022 0.000 0.891 144 Q CB 0.604 29.357 28.738 0.025 0.000 1.222 144 Q HN 0.515 nan 8.270 nan 0.000 0.483 145 D N 1.710 122.142 120.400 0.052 0.000 2.357 145 D HA 0.243 4.883 4.640 0.000 0.000 0.242 145 D C -0.101 176.274 176.300 0.126 0.000 1.153 145 D CA 0.049 54.102 54.000 0.088 0.000 0.918 145 D CB 0.805 41.653 40.800 0.080 0.000 1.181 145 D HN 0.606 nan 8.370 nan 0.000 0.435 146 C N -0.092 119.288 119.300 0.134 0.000 3.289 146 C HA 0.754 5.214 4.460 0.000 0.000 0.354 146 C C -1.216 173.723 174.990 -0.085 0.000 1.201 146 C CA -1.170 57.916 59.018 0.114 0.000 1.199 146 C CB 0.049 27.925 27.740 0.227 0.000 1.511 146 C HN 0.685 nan 8.230 nan 0.000 0.506 147 L N 1.381 122.450 121.223 -0.257 0.000 2.445 147 L HA 0.801 5.141 4.340 0.000 0.000 0.262 147 L C -0.975 175.520 176.870 -0.625 0.000 0.974 147 L CA -0.073 54.443 54.840 -0.539 0.000 0.822 147 L CB 2.020 43.866 42.059 -0.355 0.000 1.339 147 L HN 1.037 nan 8.230 nan 0.000 0.409 148 Q N 3.725 123.040 119.800 -0.807 0.000 2.372 148 Q HA 0.690 5.030 4.340 0.000 0.000 0.273 148 Q C -2.094 173.703 176.000 -0.338 0.000 1.078 148 Q CA -0.712 54.795 55.803 -0.492 0.000 0.806 148 Q CB 2.396 30.979 28.738 -0.258 0.000 1.332 148 Q HN 0.722 nan 8.270 nan 0.000 0.435 149 L N 4.430 125.478 121.223 -0.291 0.000 2.354 149 L HA 0.705 5.045 4.340 0.000 0.000 0.269 149 L C -0.428 176.489 176.870 0.078 0.000 1.005 149 L CA -1.074 53.671 54.840 -0.158 0.000 0.819 149 L CB 1.965 43.778 42.059 -0.409 0.000 1.311 149 L HN 0.672 nan 8.230 nan 0.000 0.423 150 I N -0.875 119.890 120.570 0.326 0.000 2.828 150 I HA 0.811 4.981 4.170 0.000 0.000 0.302 150 I C 0.027 176.483 176.117 0.565 0.000 1.101 150 I CA -1.008 60.577 61.300 0.474 0.000 1.031 150 I CB 2.064 40.243 38.000 0.300 0.000 1.231 150 I HN 0.624 nan 8.210 nan 0.000 0.427 151 A N 2.550 125.641 122.820 0.452 0.000 2.540 151 A HA 0.092 4.412 4.320 0.000 0.000 0.239 151 A C -0.260 177.373 177.584 0.082 0.000 1.061 151 A CA 0.324 52.425 52.037 0.106 0.000 0.758 151 A CB -0.146 18.842 19.000 -0.020 0.000 0.991 151 A HN 0.810 nan 8.150 nan 0.000 0.502 152 D N 1.657 122.057 120.400 0.001 0.000 2.467 152 D HA 0.297 4.937 4.640 0.000 0.000 0.220 152 D C 1.216 177.505 176.300 -0.017 0.000 1.103 152 D CA 0.328 54.338 54.000 0.017 0.000 0.886 152 D CB 0.338 41.150 40.800 0.020 0.000 1.025 152 D HN 0.382 nan 8.370 nan 0.000 0.514 153 S N 2.662 118.362 115.700 -0.001 0.000 2.537 153 S HA -0.121 4.349 4.470 0.000 0.000 0.240 153 S C 1.122 175.717 174.600 -0.010 0.000 0.981 153 S CA 0.410 58.604 58.200 -0.010 0.000 0.948 153 S CB -0.003 63.199 63.200 0.004 0.000 0.759 153 S HN 0.469 nan 8.310 nan 0.000 0.531 154 E N 1.080 121.277 120.200 -0.004 0.000 2.479 154 E HA 0.189 4.539 4.350 0.000 0.000 0.193 154 E C -0.116 176.477 176.600 -0.011 0.000 1.049 154 E CA 0.259 56.657 56.400 -0.003 0.000 0.870 154 E CB 0.389 30.093 29.700 0.006 0.000 0.944 154 E HN 0.447 nan 8.360 nan 0.000 0.492 155 T N 2.062 116.603 114.554 -0.023 0.000 2.907 155 T HA 0.406 4.756 4.350 0.000 0.000 0.292 155 T C -2.588 172.087 174.700 -0.042 0.000 1.043 155 T CA -1.340 60.743 62.100 -0.030 0.000 1.003 155 T CB 2.670 71.518 68.868 -0.034 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.278 nan 4.420 nan 0.000 0.284 156 P C -0.197 177.072 177.300 -0.051 0.000 1.258 156 P CA -0.472 62.604 63.100 -0.039 0.000 0.824 156 P CB 0.347 32.032 31.700 -0.025 0.000 1.038 157 T N -0.161 114.360 114.554 -0.055 0.000 2.946 157 T HA 0.177 4.527 4.350 0.000 0.000 0.311 157 T C 0.697 175.385 174.700 -0.020 0.000 1.063 157 T CA -0.323 61.741 62.100 -0.059 0.000 1.139 157 T CB -0.276 68.561 68.868 -0.052 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.895 123.466 120.570 0.002 0.000 2.371 158 I HA 0.169 4.339 4.170 0.000 0.000 0.290 158 I C 0.533 176.719 176.117 0.115 0.000 1.028 158 I CA -0.654 60.668 61.300 0.037 0.000 1.345 158 I CB 0.903 38.914 38.000 0.018 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.875 126.724 119.800 0.082 0.000 2.307 159 Q HA 0.387 4.727 4.340 0.000 0.000 0.262 159 Q C -0.598 175.472 176.000 0.116 0.000 0.961 159 Q CA -0.372 55.497 55.803 0.111 0.000 0.882 159 Q CB 2.138 30.913 28.738 0.061 0.000 1.264 159 Q HN 0.516 nan 8.270 nan 0.000 0.446 160 K N 0.866 121.387 120.400 0.201 0.000 3.309 160 K HA 0.282 4.602 4.320 0.000 0.000 0.187 160 K C -0.297 176.427 176.600 0.207 0.000 1.085 160 K CA -0.269 56.123 56.287 0.174 0.000 0.867 160 K CB 1.048 33.642 32.500 0.158 0.000 0.846 160 K HN 0.929 nan 8.250 nan 0.000 0.522 161 G N 1.002 109.880 108.800 0.131 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 0.380 175.317 174.900 0.062 0.000 0.563 161 G CA 0.391 45.540 45.100 0.083 0.000 0.945 161 G HN 0.364 nan 8.290 nan 0.000 0.470 162 S N 0.221 115.894 115.700 -0.044 0.000 1.811 162 S HA -0.264 4.207 4.470 0.000 0.000 0.234 162 S C 0.805 175.205 174.600 -0.332 0.000 0.947 162 S CA 2.093 60.151 58.200 -0.237 0.000 1.485 162 S CB -1.253 61.714 63.200 -0.389 0.000 1.892 162 S HN 1.361 nan 8.310 nan 0.000 0.542 163 Y N 1.006 121.330 120.300 0.040 0.000 2.528 163 Y HA 0.641 5.191 4.550 0.000 0.000 0.335 163 Y C 0.521 176.429 175.900 0.014 0.000 1.093 163 Y CA -0.610 57.478 58.100 -0.020 0.000 1.134 163 Y CB 1.718 40.163 38.460 -0.025 0.000 1.253 163 Y HN -0.004 nan 8.280 nan 0.000 0.478 164 T N 2.952 117.536 114.554 0.050 0.000 2.879 164 T HA 0.493 4.843 4.350 0.000 0.000 0.290 164 T C -1.281 173.331 174.700 -0.146 0.000 0.993 164 T CA -0.685 61.443 62.100 0.047 0.000 0.975 164 T CB 0.254 69.128 68.868 0.010 0.000 0.981 164 T HN 0.206 nan 8.240 nan 0.000 0.439 165 F N 1.595 121.521 119.950 -0.040 0.000 2.450 165 F HA 0.567 5.094 4.527 0.000 0.000 0.332 165 F C 0.342 175.993 175.800 -0.248 0.000 1.093 165 F CA -1.153 56.780 58.000 -0.112 0.000 1.003 165 F CB 1.171 40.120 39.000 -0.085 0.000 1.151 165 F HN 0.187 nan 8.300 nan 0.000 0.474 166 V N 4.638 124.372 119.914 -0.300 0.000 2.583 166 V HA 0.242 4.362 4.120 0.000 0.000 0.287 166 V C -1.999 173.577 176.094 -0.863 0.000 1.051 166 V CA -1.609 60.281 62.300 -0.685 0.000 1.010 166 V CB 0.942 32.045 31.823 -1.200 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.141 nan 4.420 nan 0.000 0.284 167 P C -0.916 176.161 177.300 -0.372 0.000 1.343 167 P CA -0.350 62.532 63.100 -0.363 0.000 0.826 167 P CB 0.233 31.821 31.700 -0.187 0.000 0.956 168 W N 4.066 125.391 121.300 0.041 0.000 2.237 168 W HA 0.463 5.123 4.660 0.000 0.000 0.335 168 W C 0.109 176.648 176.519 0.034 0.000 1.230 168 W CA -0.784 56.591 57.345 0.049 0.000 1.253 168 W CB 0.811 30.316 29.460 0.074 0.000 1.129 168 W HN 0.202 nan 8.180 nan 0.000 0.590 169 L N 3.710 125.147 121.223 0.358 0.000 2.410 169 L HA 0.463 4.803 4.340 0.000 0.000 0.270 169 L C -0.979 175.993 176.870 0.169 0.000 0.983 169 L CA -1.074 53.886 54.840 0.199 0.000 0.822 169 L CB 1.319 43.470 42.059 0.154 0.000 1.285 169 L HN 0.366 nan 8.230 nan 0.000 0.409 170 L N 3.376 124.659 121.223 0.099 0.000 2.534 170 L HA 0.185 4.525 4.340 0.000 0.000 0.271 170 L C 1.204 178.111 176.870 0.062 0.000 1.178 170 L CA 1.022 55.887 54.840 0.042 0.000 0.907 170 L CB 0.995 43.063 42.059 0.015 0.000 1.164 170 L HN 0.897 nan 8.230 nan 0.000 0.482 171 S N 5.148 120.875 115.700 0.045 0.000 2.371 171 S HA 0.199 4.669 4.470 0.000 0.000 0.221 171 S C 0.036 174.778 174.600 0.236 0.000 1.036 171 S CA 0.692 58.972 58.200 0.133 0.000 0.965 171 S CB -0.060 63.233 63.200 0.154 0.000 0.845 171 S HN 0.688 nan 8.310 nan 0.000 0.475 172 F N -0.225 119.730 119.950 0.008 0.000 2.740 172 F HA 0.592 5.119 4.527 0.000 0.000 0.312 172 F C -1.413 174.386 175.800 -0.002 0.000 1.121 172 F CA -1.204 56.800 58.000 0.006 0.000 0.977 172 F CB 0.843 39.848 39.000 0.008 0.000 1.265 172 F HN -0.067 nan 8.300 nan 0.000 0.443 173 K N 3.915 124.347 120.400 0.054 0.000 2.507 173 K HA 0.586 4.907 4.320 0.000 0.000 0.252 173 K C -1.715 174.979 176.600 0.157 0.000 0.943 173 K CA -0.756 55.498 56.287 -0.056 0.000 0.808 173 K CB 1.973 34.444 32.500 -0.049 0.000 1.142 173 K HN 1.024 nan 8.250 nan 0.000 0.426 174 R N 3.041 123.646 120.500 0.176 0.000 2.534 174 R HA 0.517 4.857 4.340 0.000 0.000 0.301 174 R C -0.363 176.005 176.300 0.113 0.000 0.961 174 R CA 0.468 56.691 56.100 0.204 0.000 0.871 174 R CB 1.526 32.017 30.300 0.317 0.000 1.170 174 R HN 0.951 nan 8.270 nan 0.000 0.446 175 G N 1.392 110.241 108.800 0.082 0.000 2.660 175 G HA2 -0.294 3.666 3.960 0.000 0.000 0.215 175 G HA3 -0.294 3.666 3.960 0.000 0.000 0.215 175 G C 0.047 174.974 174.900 0.044 0.000 1.345 175 G CA 0.011 45.147 45.100 0.059 0.000 0.877 175 G HN 0.768 nan 8.290 nan 0.000 0.549 176 S N -1.660 114.065 115.700 0.041 0.000 2.666 176 S HA 0.597 5.067 4.470 0.000 0.000 0.239 176 S C 1.984 176.608 174.600 0.039 0.000 1.031 176 S CA 1.081 59.300 58.200 0.032 0.000 1.015 176 S CB 0.900 64.115 63.200 0.026 0.000 0.981 176 S HN 2.113 nan 8.310 nan 0.000 0.547 177 A N 1.493 124.353 122.820 0.067 0.000 2.016 177 A HA 0.489 4.809 4.320 0.000 0.000 0.217 177 A C 0.720 178.359 177.584 0.093 0.000 1.162 177 A CA 0.539 52.644 52.037 0.113 0.000 0.662 177 A CB -0.229 18.883 19.000 0.186 0.000 0.812 177 A HN 0.543 nan 8.150 nan 0.000 0.450 178 L N -0.808 120.441 121.223 0.043 0.000 2.354 178 L HA 0.617 4.957 4.340 0.000 0.000 0.269 178 L C -0.480 176.347 176.870 -0.072 0.000 1.005 178 L CA -0.515 54.298 54.840 -0.045 0.000 0.819 178 L CB 2.157 44.172 42.059 -0.074 0.000 1.311 178 L HN 0.200 nan 8.230 nan 0.000 0.423 179 E N 0.711 120.851 120.200 -0.100 0.000 2.408 179 E HA 0.280 4.630 4.350 0.000 0.000 0.275 179 E C -1.583 174.954 176.600 -0.104 0.000 0.935 179 E CA -0.770 55.578 56.400 -0.085 0.000 0.775 179 E CB 2.960 32.626 29.700 -0.057 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.259 122.410 120.200 -0.082 0.000 2.216 180 E HA 0.237 4.587 4.350 0.000 0.000 0.279 180 E C -1.259 175.319 176.600 -0.036 0.000 0.997 180 E CA -0.333 56.026 56.400 -0.068 0.000 0.817 180 E CB 1.179 30.851 29.700 -0.046 0.000 1.096 180 E HN 0.284 nan 8.360 nan 0.000 0.393 181 K N 4.308 124.693 120.400 -0.025 0.000 2.637 181 K HA 0.098 4.418 4.320 0.000 0.000 0.248 181 K C -1.070 175.530 176.600 -0.001 0.000 0.971 181 K CA -0.269 56.008 56.287 -0.017 0.000 0.858 181 K CB 0.758 33.239 32.500 -0.031 0.000 1.170 181 K HN 0.663 nan 8.250 nan 0.000 0.443 182 E N 3.223 123.426 120.200 0.005 0.000 2.228 182 E HA -0.352 3.998 4.350 0.000 0.000 0.213 182 E C -0.462 176.157 176.600 0.032 0.000 1.282 182 E CA 0.740 57.143 56.400 0.005 0.000 0.707 182 E CB -1.115 28.573 29.700 -0.020 0.000 1.150 182 E HN 0.903 nan 8.360 nan 0.000 0.362 183 N N -0.687 118.064 118.700 0.086 0.000 2.782 183 N HA -0.207 4.533 4.740 0.000 0.000 0.251 183 N C -0.725 174.946 175.510 0.268 0.000 1.101 183 N CA 1.763 54.934 53.050 0.203 0.000 0.764 183 N CB -0.173 38.404 38.487 0.150 0.000 1.122 183 N HN 0.349 nan 8.380 nan 0.000 0.561 184 K N 0.081 120.565 120.400 0.139 0.000 2.444 184 K HA 0.565 4.885 4.320 0.000 0.000 0.252 184 K C -0.278 176.324 176.600 0.003 0.000 0.993 184 K CA -0.681 55.677 56.287 0.119 0.000 0.847 184 K CB 1.706 34.246 32.500 0.066 0.000 1.340 184 K HN -0.004 nan 8.250 nan 0.000 0.446 185 I N 2.677 123.210 120.570 -0.061 0.000 2.315 185 I HA 0.173 4.343 4.170 0.000 0.000 0.291 185 I C -0.738 175.278 176.117 -0.169 0.000 1.006 185 I CA -0.815 60.364 61.300 -0.202 0.000 1.265 185 I CB 0.895 38.649 38.000 -0.410 0.000 1.387 185 I HN 0.256 nan 8.210 nan 0.000 0.475 186 L N 8.574 129.706 121.223 -0.153 0.000 2.282 186 L HA 0.460 4.800 4.340 0.000 0.000 0.288 186 L C -0.397 176.373 176.870 -0.166 0.000 1.033 186 L CA -0.262 54.496 54.840 -0.137 0.000 0.807 186 L CB 1.538 43.542 42.059 -0.093 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.245 126.044 119.914 -0.191 0.000 2.530 187 V HA 0.343 4.463 4.120 0.000 0.000 0.282 187 V C 0.735 176.771 176.094 -0.098 0.000 1.048 187 V CA -0.415 61.764 62.300 -0.202 0.000 0.997 187 V CB 1.027 32.682 31.823 -0.279 0.000 0.987 187 V HN 0.776 nan 8.190 nan 0.000 0.477 188 K N 2.720 123.098 120.400 -0.035 0.000 2.402 188 K HA 0.378 4.698 4.320 0.000 0.000 0.204 188 K C 0.004 176.621 176.600 0.029 0.000 1.056 188 K CA 0.103 56.385 56.287 -0.008 0.000 1.069 188 K CB 1.199 33.698 32.500 -0.003 0.000 0.888 188 K HN 0.700 nan 8.250 nan 0.000 0.546 189 E N 0.897 121.145 120.200 0.080 0.000 2.287 189 E HA 0.177 4.527 4.350 0.000 0.000 0.274 189 E C -1.245 175.447 176.600 0.153 0.000 0.896 189 E CA -0.240 56.218 56.400 0.098 0.000 0.788 189 E CB 1.903 31.664 29.700 0.102 0.000 1.244 189 E HN -0.145 nan 8.360 nan 0.000 0.408 190 T N 1.558 116.161 114.554 0.081 0.000 2.946 190 T HA 0.461 4.811 4.350 0.000 0.000 0.311 190 T C 0.331 175.073 174.700 0.070 0.000 1.063 190 T CA 0.512 62.657 62.100 0.076 0.000 1.139 190 T CB 0.798 69.674 68.868 0.014 0.000 0.994 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.182 110.028 108.800 0.078 0.000 2.317 191 G HA2 0.366 4.326 3.960 0.000 0.000 0.293 191 G HA3 0.366 4.326 3.960 0.000 0.000 0.293 191 G C -2.235 172.572 174.900 -0.155 0.000 1.287 191 G CA -0.997 44.032 45.100 -0.118 0.000 0.850 191 G HN 0.484 nan 8.290 nan 0.000 0.515 192 Y N -0.138 120.102 120.300 -0.099 0.000 2.326 192 Y HA 0.729 5.279 4.550 0.000 0.000 0.337 192 Y C -0.075 175.729 175.900 -0.159 0.000 1.023 192 Y CA -0.248 57.861 58.100 0.015 0.000 1.143 192 Y CB 1.270 39.742 38.460 0.019 0.000 1.183 192 Y HN 0.371 nan 8.280 nan 0.000 0.485 193 F N 2.781 122.882 119.950 0.253 0.000 2.579 193 F HA 0.427 4.954 4.527 0.000 0.000 0.324 193 F C -0.846 175.127 175.800 0.289 0.000 1.058 193 F CA -1.487 56.642 58.000 0.216 0.000 0.944 193 F CB 1.322 40.392 39.000 0.116 0.000 1.245 193 F HN 0.259 nan 8.300 nan 0.000 0.477 194 F N 4.057 124.201 119.950 0.323 0.000 2.332 194 F HA 0.667 5.194 4.527 0.000 0.000 0.368 194 F C -0.903 175.063 175.800 0.276 0.000 1.110 194 F CA -1.009 57.141 58.000 0.248 0.000 1.087 194 F CB 0.166 39.278 39.000 0.186 0.000 1.235 194 F HN 0.239 nan 8.300 nan 0.000 0.470 195 I N 7.359 127.764 120.570 -0.275 0.000 2.437 195 I HA 0.397 4.567 4.170 0.000 0.000 0.298 195 I C -1.079 174.745 176.117 -0.487 0.000 0.984 195 I CA -1.073 60.070 61.300 -0.262 0.000 1.214 195 I CB 1.507 39.504 38.000 -0.005 0.000 1.365 195 I HN 0.603 nan 8.210 nan 0.000 0.469 196 Y N 2.432 122.502 120.300 -0.383 0.000 2.571 196 Y HA 0.904 5.454 4.550 0.000 0.000 0.341 196 Y C -0.567 175.257 175.900 -0.127 0.000 1.076 196 Y CA -1.195 56.663 58.100 -0.403 0.000 1.029 196 Y CB 1.762 40.028 38.460 -0.323 0.000 1.308 196 Y HN 0.631 nan 8.280 nan 0.000 0.461 197 G N 1.716 110.382 108.800 -0.223 0.000 2.766 197 G HA2 0.490 4.450 3.960 0.000 0.000 0.297 197 G HA3 0.490 4.450 3.960 0.000 0.000 0.297 197 G C -2.577 172.116 174.900 -0.346 0.000 1.431 197 G CA -0.950 44.034 45.100 -0.193 0.000 1.042 197 G HN 0.889 nan 8.290 nan 0.000 0.542 198 Q N 0.821 120.288 119.800 -0.555 0.000 2.331 198 Q HA 0.732 5.072 4.340 0.000 0.000 0.272 198 Q C -1.758 173.952 176.000 -0.483 0.000 1.062 198 Q CA -0.722 54.801 55.803 -0.466 0.000 0.806 198 Q CB 2.905 31.314 28.738 -0.549 0.000 1.312 198 Q HN 0.477 nan 8.270 nan 0.000 0.431 199 V N 3.402 123.141 119.914 -0.291 0.000 2.789 199 V HA 0.455 4.575 4.120 0.000 0.000 0.311 199 V C -1.192 174.690 176.094 -0.354 0.000 1.073 199 V CA -0.917 61.141 62.300 -0.403 0.000 0.921 199 V CB 1.866 33.312 31.823 -0.628 0.000 1.009 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 4.871 125.877 121.223 -0.362 0.000 2.262 200 L HA 0.575 4.915 4.340 0.000 0.000 0.288 200 L C -1.092 175.585 176.870 -0.322 0.000 1.035 200 L CA -0.075 54.641 54.840 -0.207 0.000 0.820 200 L CB 0.363 42.375 42.059 -0.077 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.558 122.864 120.300 0.010 0.000 2.313 201 Y HA 0.427 4.977 4.550 0.000 0.000 0.332 201 Y C 1.351 177.251 175.900 -0.001 0.000 1.071 201 Y CA -0.016 58.083 58.100 -0.002 0.000 1.169 201 Y CB 1.500 39.957 38.460 -0.006 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.322 112.305 114.554 0.122 0.000 3.288 202 T HA 0.125 4.475 4.350 0.000 0.000 0.293 202 T C -0.364 174.380 174.700 0.073 0.000 1.008 202 T CA -0.556 61.588 62.100 0.074 0.000 0.929 202 T CB -0.155 68.733 68.868 0.034 0.000 1.152 202 T HN 0.510 nan 8.240 nan 0.000 0.517 203 D N 1.261 121.723 120.400 0.104 0.000 2.264 203 D HA 0.310 4.950 4.640 0.000 0.000 0.249 203 D C 0.733 177.059 176.300 0.044 0.000 1.070 203 D CA -0.383 53.659 54.000 0.071 0.000 0.912 203 D CB 2.003 42.853 40.800 0.084 0.000 1.193 203 D HN 0.036 nan 8.370 nan 0.000 0.427 204 K N 0.597 121.017 120.400 0.034 0.000 2.365 204 K HA 0.049 4.369 4.320 0.000 0.000 0.197 204 K C 0.322 176.943 176.600 0.036 0.000 1.042 204 K CA 0.226 56.532 56.287 0.032 0.000 0.987 204 K CB -0.032 32.486 32.500 0.030 0.000 0.779 204 K HN 0.349 nan 8.250 nan 0.000 0.484 205 T N 1.113 115.686 114.554 0.031 0.000 2.939 205 T HA -0.133 4.217 4.350 0.000 0.000 0.312 205 T C 0.919 175.648 174.700 0.049 0.000 1.064 205 T CA 0.625 62.758 62.100 0.055 0.000 1.136 205 T CB 0.150 69.028 68.868 0.016 0.000 1.035 205 T HN 0.402 nan 8.240 nan 0.000 0.538 206 Y N 1.480 121.757 120.300 -0.039 0.000 2.241 206 Y HA 0.151 4.701 4.550 0.000 0.000 0.286 206 Y C 0.647 176.513 175.900 -0.057 0.000 1.166 206 Y CA 0.547 58.623 58.100 -0.040 0.000 1.203 206 Y CB 0.059 38.498 38.460 -0.036 0.000 0.977 206 Y HN 0.609 nan 8.280 nan 0.000 0.529 207 A N 1.420 123.716 122.820 -0.874 0.000 2.437 207 A HA 0.651 4.971 4.320 0.000 0.000 0.293 207 A C -0.927 176.321 177.584 -0.559 0.000 1.038 207 A CA -0.925 50.636 52.037 -0.792 0.000 0.708 207 A CB 1.061 19.377 19.000 -1.140 0.000 1.251 207 A HN 0.201 nan 8.150 nan 0.000 0.409 208 M N 0.953 120.253 119.600 -0.500 0.000 2.777 208 M HA 0.894 5.374 4.480 0.000 0.000 0.307 208 M C 0.494 176.319 176.300 -0.793 0.000 1.228 208 M CA -0.104 54.794 55.300 -0.670 0.000 0.871 208 M CB 1.678 33.775 32.600 -0.839 0.000 1.721 208 M HN 1.606 nan 8.290 nan 0.000 0.487 209 G N 0.173 108.405 108.800 -0.947 0.000 2.337 209 G HA2 0.452 4.412 3.960 0.000 0.000 0.298 209 G HA3 0.452 4.412 3.960 0.000 0.000 0.298 209 G C -2.011 172.823 174.900 -0.109 0.000 1.335 209 G CA -0.787 43.999 45.100 -0.525 0.000 0.875 209 G HN 1.090 nan 8.290 nan 0.000 0.579 210 H N -2.090 116.985 119.070 0.007 0.000 2.960 210 H HA 0.836 5.392 4.556 0.000 0.000 0.338 210 H C -0.957 174.350 175.328 -0.035 0.000 1.261 210 H CA -1.299 54.753 56.048 0.006 0.000 1.136 210 H CB 1.550 31.335 29.762 0.037 0.000 1.875 210 H HN 0.554 nan 8.280 nan 0.000 0.550 211 L N 1.447 122.708 121.223 0.062 0.000 2.362 211 L HA 0.478 4.818 4.340 0.000 0.000 0.275 211 L C -0.718 176.156 176.870 0.007 0.000 0.998 211 L CA -0.848 53.996 54.840 0.007 0.000 0.820 211 L CB 2.071 44.115 42.059 -0.025 0.000 1.270 211 L HN 0.530 nan 8.230 nan 0.000 0.415 212 I N 3.250 123.848 120.570 0.047 0.000 2.307 212 I HA 0.255 4.425 4.170 0.000 0.000 0.287 212 I C -0.156 175.972 176.117 0.017 0.000 1.054 212 I CA -0.156 61.170 61.300 0.043 0.000 1.218 212 I CB 1.018 39.150 38.000 0.218 0.000 1.398 212 I HN 0.654 nan 8.210 nan 0.000 0.475 213 Q N 5.887 125.679 119.800 -0.012 0.000 2.248 213 Q HA 0.597 4.937 4.340 0.000 0.000 0.263 213 Q C -0.419 175.574 176.000 -0.012 0.000 1.007 213 Q CA -0.976 54.808 55.803 -0.032 0.000 0.877 213 Q CB 2.717 31.425 28.738 -0.050 0.000 1.315 213 Q HN 0.474 nan 8.270 nan 0.000 0.454 214 R N 1.080 121.556 120.500 -0.040 0.000 2.480 214 R HA 0.312 4.652 4.340 0.000 0.000 0.306 214 R C -1.189 175.085 176.300 -0.043 0.000 0.958 214 R CA -0.566 55.508 56.100 -0.044 0.000 0.861 214 R CB 0.923 31.186 30.300 -0.062 0.000 1.171 214 R HN 0.488 nan 8.270 nan 0.000 0.445 215 K N 4.424 124.797 120.400 -0.044 0.000 2.300 215 K HA 0.199 4.519 4.320 0.000 0.000 0.264 215 K C -0.608 175.959 176.600 -0.055 0.000 1.083 215 K CA -0.475 55.786 56.287 -0.043 0.000 0.958 215 K CB 1.397 33.873 32.500 -0.040 0.000 1.318 215 K HN 0.392 nan 8.250 nan 0.000 0.448 216 K N 1.201 121.574 120.400 -0.045 0.000 2.489 216 K HA -0.057 4.263 4.320 0.000 0.000 0.278 216 K C 1.031 177.595 176.600 -0.060 0.000 1.000 216 K CA -0.191 56.068 56.287 -0.047 0.000 1.012 216 K CB 1.013 33.508 32.500 -0.008 0.000 0.903 216 K HN 0.254 nan 8.250 nan 0.000 0.485 217 V N 3.720 123.570 119.914 -0.107 0.000 2.878 217 V HA -0.066 4.054 4.120 0.000 0.000 0.250 217 V C 0.104 176.193 176.094 -0.008 0.000 1.075 217 V CA 0.957 63.191 62.300 -0.110 0.000 1.096 217 V CB -0.189 31.505 31.823 -0.216 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.496 118.519 119.070 -0.091 0.000 2.504 218 H HA 0.621 5.177 4.556 0.000 0.000 0.322 218 H C -0.997 174.200 175.328 -0.219 0.000 1.055 218 H CA -0.763 55.177 56.048 -0.181 0.000 1.231 218 H CB 1.685 31.400 29.762 -0.078 0.000 1.417 218 H HN 0.169 nan 8.280 nan 0.000 0.472 219 V N 4.939 124.679 119.914 -0.289 0.000 2.638 219 V HA 0.304 4.424 4.120 0.000 0.000 0.306 219 V C -0.853 174.959 176.094 -0.469 0.000 1.052 219 V CA -0.816 61.349 62.300 -0.224 0.000 0.885 219 V CB 1.432 33.190 31.823 -0.109 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.869 121.825 119.950 0.011 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 0.407 58.406 58.000 -0.001 0.000 0.926 220 F CB 1.834 40.831 39.000 -0.005 0.000 1.168 220 F HN 0.838 nan 8.300 nan 0.000 0.459 221 G N 2.268 111.170 108.800 0.171 0.000 2.661 221 G HA2 -0.395 3.565 3.960 0.000 0.000 0.327 221 G HA3 -0.395 3.565 3.960 0.000 0.000 0.327 221 G C 0.571 175.511 174.900 0.066 0.000 1.320 221 G CA 0.808 45.968 45.100 0.099 0.000 0.997 221 G HN 0.895 nan 8.290 nan 0.000 0.543 222 D N 1.607 122.042 120.400 0.058 0.000 2.352 222 D HA 0.157 4.797 4.640 0.000 0.000 0.236 222 D C 0.738 177.065 176.300 0.044 0.000 1.148 222 D CA 0.511 54.535 54.000 0.041 0.000 0.844 222 D CB -0.305 40.514 40.800 0.031 0.000 0.933 222 D HN 0.677 nan 8.370 nan 0.000 0.507 223 E N 0.158 120.397 120.200 0.064 0.000 2.422 223 E HA 0.177 4.527 4.350 0.000 0.000 0.260 223 E C -0.102 176.521 176.600 0.038 0.000 1.108 223 E CA -0.192 56.246 56.400 0.064 0.000 0.943 223 E CB 1.046 30.809 29.700 0.106 0.000 0.961 223 E HN 0.262 nan 8.360 nan 0.000 0.443 224 L N 1.922 123.163 121.223 0.030 0.000 2.289 224 L HA 0.072 4.412 4.340 0.000 0.000 0.285 224 L C 1.443 178.319 176.870 0.011 0.000 1.049 224 L CA -0.198 54.652 54.840 0.017 0.000 0.804 224 L CB 1.461 43.528 42.059 0.013 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.696 118.397 115.700 0.001 0.000 2.453 225 S HA -0.015 4.455 4.470 0.000 0.000 0.231 225 S C 0.320 174.911 174.600 -0.014 0.000 1.005 225 S CA 0.169 58.364 58.200 -0.008 0.000 0.949 225 S CB -0.057 63.133 63.200 -0.017 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.510 226 L N 2.244 123.459 121.223 -0.013 0.000 2.298 226 L HA 0.630 4.970 4.340 0.000 0.000 0.284 226 L C -1.137 175.719 176.870 -0.024 0.000 1.013 226 L CA -0.544 54.283 54.840 -0.022 0.000 0.824 226 L CB 1.767 43.812 42.059 -0.023 0.000 1.221 226 L HN 0.021 nan 8.230 nan 0.000 0.418 227 V N 3.386 123.278 119.914 -0.037 0.000 2.555 227 V HA 0.484 4.604 4.120 0.000 0.000 0.302 227 V C -0.019 176.030 176.094 -0.075 0.000 1.038 227 V CA -0.612 61.658 62.300 -0.050 0.000 0.887 227 V CB 2.116 33.907 31.823 -0.053 0.000 0.991 227 V HN 0.757 nan 8.190 nan 0.000 0.434 228 T N 6.152 120.658 114.554 -0.081 0.000 2.727 228 T HA 0.389 4.739 4.350 0.000 0.000 0.298 228 T C 1.201 175.785 174.700 -0.193 0.000 0.942 228 T CA -0.192 61.847 62.100 -0.102 0.000 0.997 228 T CB 0.733 69.562 68.868 -0.065 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.349 123.390 121.223 -0.304 0.000 2.068 229 L HA 0.250 4.590 4.340 0.000 0.000 0.204 229 L C -0.121 176.139 176.870 -1.017 0.000 1.076 229 L CA 1.182 55.581 54.840 -0.735 0.000 0.753 229 L CB 0.013 41.525 42.059 -0.911 0.000 0.910 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.053 118.890 119.950 -0.013 0.000 2.619 230 F HA 0.502 5.029 4.527 0.000 0.000 0.308 230 F C -0.259 175.507 175.800 -0.056 0.000 1.097 230 F CA -1.032 56.952 58.000 -0.026 0.000 0.953 230 F CB 1.461 40.444 39.000 -0.028 0.000 1.287 230 F HN -0.144 nan 8.300 nan 0.000 0.446 231 R N 0.896 121.456 120.500 0.099 0.000 2.574 231 R HA 0.811 5.151 4.340 0.000 0.000 0.288 231 R C -2.000 174.234 176.300 -0.110 0.000 1.004 231 R CA -0.517 55.557 56.100 -0.043 0.000 0.895 231 R CB 1.428 31.697 30.300 -0.053 0.000 1.191 231 R HN 0.800 nan 8.270 nan 0.000 0.444 232 c N 4.646 123.063 118.600 -0.304 0.000 2.358 232 c HA 0.794 5.364 4.570 0.000 0.000 0.342 232 c C -0.134 173.778 174.090 -0.296 0.000 1.234 232 c CA -0.510 55.633 56.329 -0.310 0.000 1.969 232 c CB 0.384 42.581 42.510 -0.520 0.000 2.346 232 c HN 0.910 nan 8.230 nan 0.000 0.525 233 I N 5.002 125.458 120.570 -0.191 0.000 2.710 233 I HA 0.400 4.570 4.170 0.000 0.000 0.290 233 I C -1.755 174.261 176.117 -0.169 0.000 1.318 233 I CA -0.140 61.030 61.300 -0.216 0.000 1.045 233 I CB 1.748 39.633 38.000 -0.191 0.000 1.307 233 I HN 0.578 nan 8.210 nan 0.000 0.424 234 Q N 5.616 125.283 119.800 -0.220 0.000 2.347 234 Q HA 0.444 4.784 4.340 0.000 0.000 0.271 234 Q C -1.270 174.617 176.000 -0.189 0.000 1.064 234 Q CA -0.871 54.840 55.803 -0.153 0.000 0.800 234 Q CB 2.675 31.361 28.738 -0.086 0.000 1.304 234 Q HN 0.609 nan 8.270 nan 0.000 0.438 235 N N 2.225 120.849 118.700 -0.128 0.000 2.530 235 N HA 0.293 5.033 4.740 0.000 0.000 0.273 235 N C -0.319 175.145 175.510 -0.078 0.000 1.173 235 N CA 0.201 53.180 53.050 -0.119 0.000 0.967 235 N CB 0.718 39.175 38.487 -0.050 0.000 1.109 235 N HN 0.392 nan 8.380 nan 0.000 0.453 236 M N 2.287 121.844 119.600 -0.072 0.000 2.578 236 M HA 0.507 4.987 4.480 0.000 0.000 0.321 236 M C -1.983 174.321 176.300 0.008 0.000 1.182 236 M CA -1.972 53.312 55.300 -0.027 0.000 0.965 236 M CB 1.078 33.658 32.600 -0.033 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.374 nan 4.420 nan 0.000 0.297 237 P C -0.429 176.887 177.300 0.027 0.000 1.307 237 P CA -0.243 62.871 63.100 0.024 0.000 0.773 237 P CB 1.348 33.061 31.700 0.022 0.000 1.265 238 E N -1.235 118.981 120.200 0.026 0.000 2.472 238 E HA 0.078 4.428 4.350 0.000 0.000 0.196 238 E C -0.183 176.430 176.600 0.021 0.000 1.033 238 E CA 0.403 56.818 56.400 0.025 0.000 0.886 238 E CB 0.265 29.978 29.700 0.022 0.000 0.944 238 E HN 0.511 nan 8.360 nan 0.000 0.492 239 T N -1.048 113.518 114.554 0.021 0.000 2.881 239 T HA 0.458 4.808 4.350 0.000 0.000 0.291 239 T C 0.066 174.778 174.700 0.021 0.000 0.990 239 T CA -0.819 61.292 62.100 0.019 0.000 0.976 239 T CB 1.145 70.022 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.660 121.896 121.223 0.021 0.000 3.573 240 L HA -0.094 4.246 4.340 0.000 0.000 0.578 240 L C -2.440 174.448 176.870 0.029 0.000 1.299 240 L CA -0.602 54.252 54.840 0.023 0.000 0.914 240 L CB -1.482 40.590 42.059 0.021 0.000 1.563 240 L HN 0.518 nan 8.230 nan 0.000 0.860 241 P HA 0.227 nan 4.420 nan 0.000 0.271 241 P C -0.449 176.882 177.300 0.051 0.000 1.226 241 P CA 0.167 63.292 63.100 0.042 0.000 0.765 241 P CB 0.578 32.306 31.700 0.045 0.000 0.835 242 N N 2.287 121.020 118.700 0.055 0.000 2.751 242 N HA 0.216 4.956 4.740 0.000 0.000 0.234 242 N C -1.345 174.209 175.510 0.072 0.000 1.403 242 N CA -0.480 52.606 53.050 0.060 0.000 0.747 242 N CB 0.267 38.781 38.487 0.044 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.496 119.260 118.700 0.107 0.000 2.354 243 N HA 0.365 5.105 4.740 0.000 0.000 0.287 243 N C -0.692 174.925 175.510 0.178 0.000 1.016 243 N CA -0.384 52.739 53.050 0.121 0.000 0.871 243 N CB 1.731 40.280 38.487 0.103 0.000 1.299 243 N HN 0.418 nan 8.380 nan 0.000 0.482 244 S N 0.264 116.049 115.700 0.141 0.000 2.672 244 S HA 0.600 5.070 4.470 0.000 0.000 0.276 244 S C -0.209 174.514 174.600 0.204 0.000 1.207 244 S CA -0.566 57.721 58.200 0.146 0.000 1.002 244 S CB 1.451 64.717 63.200 0.109 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.448 121.197 118.600 0.249 0.000 2.505 245 c HA 0.646 5.216 4.570 0.000 0.000 0.342 245 c C -1.433 172.848 174.090 0.319 0.000 1.121 245 c CA -0.585 55.914 56.329 0.283 0.000 1.306 245 c CB -0.154 42.579 42.510 0.371 0.000 1.897 245 c HN 0.912 nan 8.230 nan 0.000 0.446 246 Y N 3.748 124.121 120.300 0.123 0.000 2.429 246 Y HA 0.766 5.316 4.550 0.000 0.000 0.342 246 Y C -0.120 175.835 175.900 0.091 0.000 1.004 246 Y CA -0.022 58.146 58.100 0.114 0.000 1.075 246 Y CB 1.717 40.242 38.460 0.108 0.000 1.214 246 Y HN 0.626 nan 8.280 nan 0.000 0.455 247 S N 3.576 119.101 115.700 -0.292 0.000 2.535 247 S HA 0.902 5.372 4.470 0.000 0.000 0.272 247 S C -1.832 172.463 174.600 -0.508 0.000 1.149 247 S CA 0.011 58.096 58.200 -0.191 0.000 0.888 247 S CB 0.801 63.956 63.200 -0.076 0.000 1.110 247 S HN 1.269 nan 8.310 nan 0.000 0.463 248 A N 2.184 124.740 122.820 -0.440 0.000 2.604 248 A HA 0.978 5.298 4.320 0.000 0.000 0.295 248 A C -0.136 176.939 177.584 -0.848 0.000 1.067 248 A CA -0.124 51.493 52.037 -0.700 0.000 0.683 248 A CB 1.162 19.890 19.000 -0.453 0.000 1.281 248 A HN 1.592 nan 8.150 nan 0.000 0.407 249 G N -0.399 107.643 108.800 -1.263 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 -1.519 173.353 174.900 -0.046 0.000 1.360 249 G CA -0.588 44.120 45.100 -0.654 0.000 0.783 249 G HN 0.780 nan 8.290 nan 0.000 0.484 250 I N 0.597 121.386 120.570 0.363 0.000 2.460 250 I HA 0.681 4.851 4.170 0.000 0.000 0.298 250 I C 0.358 176.756 176.117 0.469 0.000 0.989 250 I CA -0.700 60.856 61.300 0.426 0.000 1.173 250 I CB 1.899 40.107 38.000 0.346 0.000 1.338 250 I HN 0.740 nan 8.210 nan 0.000 0.456 251 A N 4.641 127.721 122.820 0.434 0.000 2.572 251 A HA 0.676 4.996 4.320 0.000 0.000 0.295 251 A C -1.185 176.615 177.584 0.361 0.000 1.072 251 A CA -0.761 51.477 52.037 0.334 0.000 0.691 251 A CB 1.823 20.953 19.000 0.216 0.000 1.291 251 A HN 0.603 nan 8.150 nan 0.000 0.404 252 K N 1.471 122.022 120.400 0.251 0.000 2.248 252 K HA 0.678 4.998 4.320 0.000 0.000 0.281 252 K C -1.407 175.223 176.600 0.050 0.000 1.054 252 K CA 0.075 56.404 56.287 0.070 0.000 0.903 252 K CB 0.199 32.664 32.500 -0.059 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.928 124.205 121.223 0.090 0.000 2.346 253 L HA 0.504 4.844 4.340 0.000 0.000 0.274 253 L C -0.298 176.569 176.870 -0.005 0.000 1.007 253 L CA -1.185 53.651 54.840 -0.008 0.000 0.818 253 L CB 1.994 43.934 42.059 -0.199 0.000 1.284 253 L HN 0.657 nan 8.230 nan 0.000 0.424 254 E N 1.295 121.454 120.200 -0.068 0.000 2.214 254 E HA 0.131 4.481 4.350 0.000 0.000 0.274 254 E C -0.614 175.916 176.600 -0.116 0.000 0.977 254 E CA -0.560 55.790 56.400 -0.084 0.000 0.827 254 E CB 1.370 30.991 29.700 -0.132 0.000 1.130 254 E HN 0.446 nan 8.360 nan 0.000 0.394 255 E N 2.204 122.352 120.200 -0.087 0.000 2.491 255 E HA 0.081 4.431 4.350 0.000 0.000 0.250 255 E C 0.222 176.737 176.600 -0.141 0.000 1.061 255 E CA 1.123 57.474 56.400 -0.082 0.000 0.942 255 E CB -0.332 29.344 29.700 -0.040 0.000 0.957 255 E HN 0.782 nan 8.360 nan 0.000 0.480 256 G N 4.274 112.996 108.800 -0.131 0.000 2.284 256 G HA2 -0.178 3.782 3.960 0.000 0.000 0.201 256 G HA3 -0.178 3.782 3.960 0.000 0.000 0.201 256 G C -0.131 174.686 174.900 -0.140 0.000 0.998 256 G CA -0.098 44.921 45.100 -0.135 0.000 0.651 256 G HN 0.604 nan 8.290 nan 0.000 0.489 257 D N 1.349 121.655 120.400 -0.157 0.000 2.357 257 D HA 0.524 5.164 4.640 0.000 0.000 0.242 257 D C 0.461 176.681 176.300 -0.135 0.000 1.153 257 D CA 0.449 54.364 54.000 -0.141 0.000 0.918 257 D CB 0.833 41.544 40.800 -0.149 0.000 1.181 257 D HN 0.533 nan 8.370 nan 0.000 0.435 258 E N 0.225 120.361 120.200 -0.105 0.000 2.266 258 E HA 0.465 4.815 4.350 0.000 0.000 0.268 258 E C -0.659 175.905 176.600 -0.059 0.000 0.879 258 E CA -0.679 55.669 56.400 -0.088 0.000 0.762 258 E CB 2.092 31.759 29.700 -0.056 0.000 1.199 258 E HN 0.180 nan 8.360 nan 0.000 0.422 259 L N 2.771 123.967 121.223 -0.045 0.000 2.325 259 L HA 0.440 4.780 4.340 0.000 0.000 0.278 259 L C -0.288 176.702 176.870 0.200 0.000 1.023 259 L CA -0.632 54.240 54.840 0.054 0.000 0.811 259 L CB 1.360 43.422 42.059 0.005 0.000 1.249 259 L HN 0.556 nan 8.230 nan 0.000 0.431 260 Q N 3.140 123.064 119.800 0.208 0.000 2.379 260 Q HA 0.628 4.968 4.340 0.000 0.000 0.278 260 Q C -1.566 174.394 176.000 -0.068 0.000 1.068 260 Q CA -0.877 55.037 55.803 0.186 0.000 0.816 260 Q CB 2.998 31.853 28.738 0.196 0.000 1.387 260 Q HN 0.598 nan 8.270 nan 0.000 0.413 261 L N 1.882 122.942 121.223 -0.271 0.000 2.280 261 L HA 0.878 5.218 4.340 0.000 0.000 0.287 261 L C -1.360 175.362 176.870 -0.247 0.000 1.023 261 L CA -0.513 54.062 54.840 -0.442 0.000 0.819 261 L CB 1.242 42.779 42.059 -0.870 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.310 128.944 122.820 -0.311 0.000 2.355 262 A HA 0.701 5.021 4.320 0.000 0.000 0.317 262 A C -0.787 176.642 177.584 -0.258 0.000 1.094 262 A CA -0.575 51.102 52.037 -0.600 0.000 0.764 262 A CB 1.089 19.616 19.000 -0.789 0.000 1.230 262 A HN 0.714 nan 8.150 nan 0.000 0.448 263 I N 4.063 124.487 120.570 -0.243 0.000 2.337 263 I HA 0.272 4.442 4.170 0.000 0.000 0.285 263 I C -1.914 174.236 176.117 0.054 0.000 1.041 263 I CA -1.940 59.359 61.300 -0.002 0.000 1.199 263 I CB 1.873 39.903 38.000 0.050 0.000 1.370 263 I HN 0.438 nan 8.210 nan 0.000 0.470 264 P HA 0.124 nan 4.420 nan 0.000 0.235 264 P C -0.619 176.599 177.300 -0.136 0.000 1.765 264 P CA 0.110 63.188 63.100 -0.037 0.000 1.034 264 P CB -0.090 31.615 31.700 0.009 0.000 1.984 265 R N 0.826 121.267 120.500 -0.098 0.000 2.561 265 R HA 0.274 4.614 4.340 0.000 0.000 0.266 265 R C -0.446 175.826 176.300 -0.046 0.000 1.091 265 R CA -0.748 55.307 56.100 -0.075 0.000 0.927 265 R CB 1.737 32.012 30.300 -0.043 0.000 1.240 265 R HN 0.246 nan 8.270 nan 0.000 0.449 266 E N 2.155 122.329 120.200 -0.044 0.000 2.344 266 E HA -0.003 4.347 4.350 0.000 0.000 0.270 266 E C -0.021 176.581 176.600 0.003 0.000 1.021 266 E CA -0.048 56.343 56.400 -0.016 0.000 0.887 266 E CB 0.424 30.112 29.700 -0.019 0.000 0.997 266 E HN 0.391 nan 8.360 nan 0.000 0.429 267 N N 1.533 120.242 118.700 0.016 0.000 2.688 267 N HA -0.219 4.521 4.740 0.000 0.000 0.258 267 N C -1.142 174.377 175.510 0.016 0.000 1.016 267 N CA 0.542 53.601 53.050 0.015 0.000 0.747 267 N CB -0.580 37.914 38.487 0.011 0.000 0.895 267 N HN 0.561 nan 8.380 nan 0.000 0.543 268 A N 1.329 124.161 122.820 0.021 0.000 2.498 268 A HA 0.115 4.435 4.320 0.000 0.000 0.239 268 A C 0.692 178.295 177.584 0.033 0.000 1.068 268 A CA 0.265 52.327 52.037 0.042 0.000 0.766 268 A CB 0.380 19.422 19.000 0.071 0.000 1.003 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.683 121.516 119.800 0.055 0.000 2.503 269 Q HA 0.409 4.749 4.340 0.000 0.000 0.227 269 Q C -0.150 175.867 176.000 0.029 0.000 1.109 269 Q CA 0.178 56.002 55.803 0.034 0.000 0.922 269 Q CB 0.346 29.108 28.738 0.039 0.000 1.249 269 Q HN 0.726 nan 8.270 nan 0.000 0.530 270 I N -2.397 118.149 120.570 -0.040 0.000 3.170 270 I HA 0.691 4.862 4.170 0.000 0.000 0.312 270 I C -0.079 175.974 176.117 -0.106 0.000 1.085 270 I CA -1.144 60.081 61.300 -0.126 0.000 0.999 270 I CB 2.103 39.953 38.000 -0.251 0.000 1.233 270 I HN 0.116 nan 8.210 nan 0.000 0.467 271 S N 1.325 116.948 115.700 -0.128 0.000 2.525 271 S HA 0.572 5.042 4.470 0.000 0.000 0.290 271 S C -0.006 174.542 174.600 -0.087 0.000 1.152 271 S CA -0.790 57.364 58.200 -0.077 0.000 1.072 271 S CB 0.917 64.088 63.200 -0.048 0.000 1.027 271 S HN 0.623 nan 8.310 nan 0.000 0.500 272 L N 3.231 124.420 121.223 -0.057 0.000 2.928 272 L HA 0.361 4.701 4.340 0.000 0.000 0.246 272 L C -0.373 176.500 176.870 0.005 0.000 1.239 272 L CA -0.266 54.542 54.840 -0.054 0.000 1.035 272 L CB 0.025 42.041 42.059 -0.070 0.000 1.360 272 L HN 0.527 nan 8.230 nan 0.000 0.529 273 D N 0.667 121.083 120.400 0.028 0.000 2.308 273 D HA 0.115 4.755 4.640 0.000 0.000 0.251 273 D C 1.246 177.619 176.300 0.123 0.000 1.127 273 D CA 0.098 54.137 54.000 0.065 0.000 0.876 273 D CB 2.279 43.115 40.800 0.060 0.000 1.176 273 D HN 0.170 nan 8.370 nan 0.000 0.446 274 G N 1.727 110.611 108.800 0.141 0.000 2.586 274 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 274 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 274 G C 0.831 175.881 174.900 0.250 0.000 1.128 274 G CA 0.315 45.540 45.100 0.208 0.000 0.774 274 G HN 0.505 nan 8.290 nan 0.000 0.543 275 D N -0.767 119.757 120.400 0.207 0.000 2.369 275 D HA 0.093 4.733 4.640 0.000 0.000 0.211 275 D C 1.446 177.948 176.300 0.335 0.000 1.077 275 D CA -0.079 54.046 54.000 0.208 0.000 0.842 275 D CB 0.402 41.274 40.800 0.120 0.000 0.947 275 D HN 0.170 nan 8.370 nan 0.000 0.509 276 V N -0.598 119.517 119.914 0.335 0.000 3.480 276 V HA 0.185 4.305 4.120 0.000 0.000 0.263 276 V C -0.236 175.936 176.094 0.129 0.000 1.442 276 V CA 0.752 63.205 62.300 0.254 0.000 1.053 276 V CB 0.982 32.879 31.823 0.125 0.000 0.846 276 V HN 0.126 nan 8.190 nan 0.000 0.440 277 T N 2.958 117.622 114.554 0.183 0.000 2.963 277 T HA 0.605 4.955 4.350 0.000 0.000 0.328 277 T C -0.963 173.940 174.700 0.339 0.000 1.048 277 T CA -0.185 61.941 62.100 0.045 0.000 1.033 277 T CB 0.468 69.323 68.868 -0.022 0.000 1.010 277 T HN 0.323 nan 8.240 nan 0.000 0.469 278 F N 1.103 121.219 119.950 0.277 0.000 2.664 278 F HA 0.937 5.464 4.527 0.000 0.000 0.317 278 F C -1.699 174.100 175.800 -0.003 0.000 1.108 278 F CA -2.007 56.123 58.000 0.217 0.000 0.957 278 F CB 1.413 40.528 39.000 0.192 0.000 1.365 278 F HN 0.327 nan 8.300 nan 0.000 0.475 279 F N 0.621 120.363 119.950 -0.347 0.000 2.605 279 F HA 0.806 5.333 4.527 0.000 0.000 0.320 279 F C -0.804 174.570 175.800 -0.710 0.000 1.159 279 F CA -1.067 56.517 58.000 -0.694 0.000 0.999 279 F CB 1.772 40.033 39.000 -1.232 0.000 1.258 279 F HN 1.001 nan 8.300 nan 0.000 0.464 280 G N 2.463 110.520 108.800 -1.239 0.000 2.660 280 G HA2 0.843 4.803 3.960 0.000 0.000 0.290 280 G HA3 0.843 4.803 3.960 0.000 0.000 0.290 280 G C -2.385 171.823 174.900 -1.154 0.000 1.432 280 G CA -0.365 43.994 45.100 -1.234 0.000 0.807 280 G HN 1.172 nan 8.290 nan 0.000 0.485 281 A N -0.508 121.995 122.820 -0.527 0.000 2.475 281 A HA 0.845 5.165 4.320 0.000 0.000 0.301 281 A C -1.688 176.001 177.584 0.175 0.000 1.059 281 A CA -0.631 51.319 52.037 -0.146 0.000 0.710 281 A CB 2.095 20.955 19.000 -0.234 0.000 1.288 281 A HN 1.774 nan 8.150 nan 0.000 0.408 282 L N 0.901 122.355 121.223 0.386 0.000 2.385 282 L HA 0.641 4.981 4.340 0.000 0.000 0.273 282 L C -0.323 176.736 176.870 0.315 0.000 0.990 282 L CA -0.362 54.696 54.840 0.364 0.000 0.821 282 L CB 1.779 44.084 42.059 0.410 0.000 1.279 282 L HN 0.705 nan 8.230 nan 0.000 0.412 283 K N 5.167 125.638 120.400 0.119 0.000 2.258 283 K HA 0.504 4.824 4.320 0.000 0.000 0.284 283 K C -1.001 175.495 176.600 -0.173 0.000 1.051 283 K CA -0.481 55.613 56.287 -0.321 0.000 0.923 283 K CB 0.584 32.807 32.500 -0.462 0.000 1.046 283 K HN 0.752 nan 8.250 nan 0.000 0.474 284 L N 5.136 126.257 121.223 -0.170 0.000 2.436 284 L HA 0.229 4.569 4.340 0.000 0.000 0.265 284 L C 0.621 177.448 176.870 -0.071 0.000 1.168 284 L CA -0.677 54.129 54.840 -0.057 0.000 0.815 284 L CB 0.485 42.551 42.059 0.013 0.000 1.109 284 L HN 0.599 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.200 121.223 -0.039 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 -0.028 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