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_C 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 0.000 176.091 176.094 -0.004 0.000 1.182 142 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 142 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 143 T N 1.917 116.470 114.554 -0.000 0.000 2.909 143 T HA 0.593 4.943 4.350 -0.000 0.000 0.299 143 T C -0.606 174.098 174.700 0.008 0.000 1.073 143 T CA -0.463 61.638 62.100 0.002 0.000 0.999 143 T CB 2.379 71.249 68.868 0.004 0.000 1.098 143 T HN 0.926 nan 8.240 nan 0.000 0.477 144 Q N 3.061 122.867 119.800 0.010 0.000 2.281 144 Q HA 0.218 4.558 4.340 -0.000 0.000 0.267 144 Q C -0.489 175.543 176.000 0.053 0.000 1.053 144 Q CA -0.420 55.396 55.803 0.022 0.000 0.905 144 Q CB 0.473 29.225 28.738 0.023 0.000 1.195 144 Q HN 0.592 nan 8.270 nan 0.000 0.398 145 D N 1.701 122.141 120.400 0.066 0.000 2.344 145 D HA 0.319 4.959 4.640 -0.000 0.000 0.244 145 D C -0.341 176.053 176.300 0.157 0.000 1.134 145 D CA -0.156 53.907 54.000 0.105 0.000 0.930 145 D CB 0.811 41.678 40.800 0.112 0.000 1.175 145 D HN 0.631 nan 8.370 nan 0.000 0.437 146 C N 0.126 119.532 119.300 0.176 0.000 3.283 146 C HA 0.755 5.215 4.460 -0.000 0.000 0.359 146 C C -1.263 173.832 174.990 0.175 0.000 1.160 146 C CA -1.140 58.005 59.018 0.212 0.000 1.232 146 C CB -0.121 27.793 27.740 0.290 0.000 1.571 146 C HN 0.656 nan 8.230 nan 0.000 0.522 147 L N 1.763 123.007 121.223 0.036 0.000 2.431 147 L HA 0.732 5.072 4.340 -0.000 0.000 0.266 147 L C -0.804 175.858 176.870 -0.347 0.000 0.978 147 L CA -0.025 54.733 54.840 -0.137 0.000 0.822 147 L CB 1.899 43.855 42.059 -0.172 0.000 1.310 147 L HN 0.991 nan 8.230 nan 0.000 0.409 148 Q N 4.085 123.515 119.800 -0.617 0.000 2.375 148 Q HA 0.669 5.009 4.340 -0.000 0.000 0.271 148 Q C -1.983 173.696 176.000 -0.536 0.000 1.074 148 Q CA -0.783 54.646 55.803 -0.622 0.000 0.808 148 Q CB 2.409 30.665 28.738 -0.805 0.000 1.327 148 Q HN 0.671 nan 8.270 nan 0.000 0.441 149 L N 4.827 125.791 121.223 -0.431 0.000 2.385 149 L HA 0.623 4.963 4.340 -0.000 0.000 0.273 149 L C -0.342 176.480 176.870 -0.080 0.000 0.990 149 L CA -0.876 53.773 54.840 -0.318 0.000 0.821 149 L CB 1.733 43.418 42.059 -0.624 0.000 1.279 149 L HN 0.617 nan 8.230 nan 0.000 0.412 150 I N -0.220 120.455 120.570 0.175 0.000 2.797 150 I HA 0.859 5.029 4.170 -0.000 0.000 0.307 150 I C 0.282 176.719 176.117 0.534 0.000 1.033 150 I CA -0.896 60.627 61.300 0.371 0.000 1.071 150 I CB 1.912 40.041 38.000 0.215 0.000 1.255 150 I HN 0.609 nan 8.210 nan 0.000 0.445 151 A N 2.375 125.470 122.820 0.458 0.000 2.445 151 A HA 0.125 4.445 4.320 -0.000 0.000 0.242 151 A C -0.253 177.392 177.584 0.101 0.000 1.075 151 A CA 0.006 52.144 52.037 0.169 0.000 0.777 151 A CB 0.074 19.074 19.000 0.000 0.000 1.013 151 A HN 0.808 nan 8.150 nan 0.000 0.493 152 D N 1.536 121.945 120.400 0.015 0.000 2.428 152 D HA 0.227 4.867 4.640 -0.000 0.000 0.221 152 D C 1.287 177.578 176.300 -0.015 0.000 1.123 152 D CA 0.414 54.424 54.000 0.018 0.000 0.869 152 D CB 0.668 41.475 40.800 0.012 0.000 1.032 152 D HN 0.443 nan 8.370 nan 0.000 0.506 153 S N 2.743 118.446 115.700 0.004 0.000 2.603 153 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 153 S C 0.970 175.564 174.600 -0.009 0.000 0.972 153 S CA 0.377 58.573 58.200 -0.007 0.000 0.935 153 S CB 0.028 63.233 63.200 0.007 0.000 0.769 153 S HN 0.504 nan 8.310 nan 0.000 0.536 154 E N 0.926 121.123 120.200 -0.005 0.000 2.452 154 E HA 0.115 4.465 4.350 -0.000 0.000 0.197 154 E C -0.110 176.484 176.600 -0.011 0.000 1.022 154 E CA 0.317 56.715 56.400 -0.004 0.000 0.890 154 E CB 0.301 30.004 29.700 0.005 0.000 0.918 154 E HN 0.427 nan 8.360 nan 0.000 0.496 155 T N 3.578 118.119 114.554 -0.021 0.000 2.855 155 T HA 0.341 4.691 4.350 -0.000 0.000 0.281 155 T C -2.530 172.144 174.700 -0.043 0.000 1.007 155 T CA -1.519 60.564 62.100 -0.029 0.000 1.009 155 T CB 2.152 71.001 68.868 -0.031 0.000 0.983 155 T HN -0.061 nan 8.240 nan 0.000 0.455 156 P HA 0.190 nan 4.420 nan 0.000 0.275 156 P C 0.006 177.276 177.300 -0.051 0.000 1.227 156 P CA -0.466 62.611 63.100 -0.040 0.000 0.781 156 P CB 0.074 31.759 31.700 -0.025 0.000 0.906 157 T N 0.913 115.430 114.554 -0.062 0.000 2.908 157 T HA 0.174 4.524 4.350 -0.000 0.000 0.301 157 T C 0.856 175.540 174.700 -0.027 0.000 1.019 157 T CA -0.426 61.632 62.100 -0.071 0.000 1.152 157 T CB -0.410 68.410 68.868 -0.080 0.000 0.966 157 T HN 0.196 nan 8.240 nan 0.000 0.540 158 I N 2.736 123.305 120.570 -0.003 0.000 2.813 158 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 158 I C 0.803 176.976 176.117 0.094 0.000 1.196 158 I CA 0.005 61.336 61.300 0.051 0.000 1.421 158 I CB 0.328 38.378 38.000 0.083 0.000 1.365 158 I HN 0.557 nan 8.210 nan 0.000 0.591 159 Q N 6.286 126.139 119.800 0.089 0.000 2.340 159 Q HA 0.444 4.784 4.340 -0.000 0.000 0.268 159 Q C -0.756 175.324 176.000 0.134 0.000 1.031 159 Q CA -0.706 55.156 55.803 0.099 0.000 0.804 159 Q CB 2.549 31.318 28.738 0.051 0.000 1.286 159 Q HN 0.473 nan 8.270 nan 0.000 0.448 160 K N 0.927 121.441 120.400 0.190 0.000 3.301 160 K HA 0.217 4.537 4.320 -0.000 0.000 0.170 160 K C -0.337 176.382 176.600 0.198 0.000 1.061 160 K CA -0.212 56.194 56.287 0.198 0.000 0.807 160 K CB 1.174 33.851 32.500 0.294 0.000 0.889 160 K HN 0.974 nan 8.250 nan 0.000 0.564 161 G N 1.321 110.198 108.800 0.128 0.000 2.261 161 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 161 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 161 G C 0.378 175.357 174.900 0.133 0.000 0.572 161 G CA 1.053 46.214 45.100 0.102 0.000 1.011 161 G HN 0.460 nan 8.290 nan 0.000 0.328 162 S N -0.293 115.442 115.700 0.058 0.000 1.312 162 S HA -0.200 4.270 4.470 -0.000 0.000 0.250 162 S C 0.676 175.153 174.600 -0.205 0.000 0.638 162 S CA 1.324 59.492 58.200 -0.052 0.000 1.075 162 S CB -1.180 62.023 63.200 0.005 0.000 1.133 162 S HN 1.181 nan 8.310 nan 0.000 0.493 163 Y N 1.552 121.811 120.300 -0.068 0.000 2.488 163 Y HA 0.696 5.246 4.550 -0.000 0.000 0.325 163 Y C 0.666 176.432 175.900 -0.223 0.000 1.204 163 Y CA -0.274 57.705 58.100 -0.202 0.000 1.229 163 Y CB 1.409 39.697 38.460 -0.286 0.000 1.274 163 Y HN 0.074 nan 8.280 nan 0.000 0.493 164 T N 2.573 116.982 114.554 -0.242 0.000 2.921 164 T HA 0.556 4.906 4.350 -0.000 0.000 0.297 164 T C -1.303 173.140 174.700 -0.429 0.000 1.013 164 T CA -0.656 61.325 62.100 -0.198 0.000 0.990 164 T CB 0.378 69.174 68.868 -0.121 0.000 1.023 164 T HN 0.260 nan 8.240 nan 0.000 0.447 165 F N 1.133 121.065 119.950 -0.031 0.000 2.541 165 F HA 0.722 5.249 4.527 -0.000 0.000 0.331 165 F C 0.048 175.714 175.800 -0.222 0.000 1.057 165 F CA -1.078 56.867 58.000 -0.091 0.000 0.975 165 F CB 1.365 40.330 39.000 -0.057 0.000 1.246 165 F HN 0.152 nan 8.300 nan 0.000 0.484 166 V N 3.105 122.890 119.914 -0.215 0.000 2.435 166 V HA 0.372 4.492 4.120 -0.000 0.000 0.290 166 V C -2.243 173.385 176.094 -0.776 0.000 1.030 166 V CA -1.942 59.985 62.300 -0.622 0.000 0.881 166 V CB 1.495 32.659 31.823 -1.098 0.000 0.983 166 V HN 0.447 nan 8.190 nan 0.000 0.445 167 P HA 0.162 nan 4.420 nan 0.000 0.282 167 P C -0.935 176.157 177.300 -0.347 0.000 1.274 167 P CA -0.178 62.734 63.100 -0.314 0.000 0.770 167 P CB 0.509 32.114 31.700 -0.158 0.000 0.867 168 W N 3.431 124.748 121.300 0.028 0.000 2.481 168 W HA 0.638 5.298 4.660 0.000 0.000 0.369 168 W C -0.011 176.518 176.519 0.015 0.000 1.235 168 W CA -0.871 56.492 57.345 0.030 0.000 1.344 168 W CB 1.077 30.563 29.460 0.043 0.000 1.360 168 W HN 0.109 nan 8.180 nan 0.000 0.658 169 L N 1.280 122.716 121.223 0.356 0.000 2.465 169 L HA 0.363 4.703 4.340 -0.000 0.000 0.257 169 L C -1.126 175.807 176.870 0.104 0.000 0.988 169 L CA -1.328 53.617 54.840 0.174 0.000 0.827 169 L CB 1.835 43.974 42.059 0.132 0.000 1.397 169 L HN 0.176 nan 8.230 nan 0.000 0.410 170 L N 1.037 122.287 121.223 0.045 0.000 2.363 170 L HA 0.212 4.552 4.340 -0.000 0.000 0.286 170 L C 1.185 178.047 176.870 -0.014 0.000 1.106 170 L CA 0.695 55.522 54.840 -0.022 0.000 0.859 170 L CB 1.118 43.169 42.059 -0.013 0.000 1.223 170 L HN 0.715 nan 8.230 nan 0.000 0.446 171 S N 4.916 120.565 115.700 -0.085 0.000 2.356 171 S HA 0.029 4.499 4.470 -0.000 0.000 0.223 171 S C 0.174 174.825 174.600 0.086 0.000 1.032 171 S CA 1.492 59.667 58.200 -0.041 0.000 1.005 171 S CB -0.171 62.928 63.200 -0.167 0.000 0.867 171 S HN 0.674 nan 8.310 nan 0.000 0.449 172 F N -1.363 118.592 119.950 0.007 0.000 2.765 172 F HA 0.628 5.155 4.527 -0.000 0.000 0.313 172 F C -1.143 174.654 175.800 -0.006 0.000 1.136 172 F CA -1.473 56.530 58.000 0.004 0.000 0.952 172 F CB 0.787 39.792 39.000 0.009 0.000 1.268 172 F HN -0.143 nan 8.300 nan 0.000 0.441 173 K N 1.685 122.253 120.400 0.280 0.000 2.340 173 K HA 0.783 5.103 4.320 -0.000 0.000 0.244 173 K C -1.560 175.169 176.600 0.215 0.000 0.973 173 K CA -1.070 55.324 56.287 0.178 0.000 0.828 173 K CB 2.454 34.996 32.500 0.070 0.000 1.226 173 K HN 0.970 nan 8.250 nan 0.000 0.437 174 R N 1.826 122.424 120.500 0.163 0.000 2.518 174 R HA 0.316 4.656 4.340 -0.000 0.000 0.287 174 R C -0.593 175.759 176.300 0.086 0.000 1.135 174 R CA 0.485 56.656 56.100 0.118 0.000 0.967 174 R CB 1.181 31.558 30.300 0.128 0.000 1.212 174 R HN 0.977 nan 8.270 nan 0.000 0.422 175 G N 1.737 110.573 108.800 0.060 0.000 2.593 175 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.237 175 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.237 175 G C 0.369 175.299 174.900 0.050 0.000 1.312 175 G CA 0.203 45.333 45.100 0.050 0.000 0.896 175 G HN 0.772 nan 8.290 nan 0.000 0.574 176 S N -1.284 114.447 115.700 0.051 0.000 2.506 176 S HA 0.520 4.990 4.470 -0.000 0.000 0.219 176 S C 2.451 177.085 174.600 0.057 0.000 1.031 176 S CA 1.241 59.468 58.200 0.045 0.000 0.911 176 S CB 0.328 63.551 63.200 0.038 0.000 0.812 176 S HN 2.115 nan 8.310 nan 0.000 0.497 177 A N 1.382 124.256 122.820 0.090 0.000 2.015 177 A HA 0.386 4.706 4.320 -0.000 0.000 0.219 177 A C 0.814 178.464 177.584 0.110 0.000 1.163 177 A CA 0.644 52.767 52.037 0.143 0.000 0.646 177 A CB -0.405 18.736 19.000 0.235 0.000 0.806 177 A HN 0.554 nan 8.150 nan 0.000 0.448 178 L N -0.601 120.659 121.223 0.061 0.000 2.385 178 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 178 L C -0.271 176.572 176.870 -0.046 0.000 0.990 178 L CA -0.444 54.379 54.840 -0.028 0.000 0.821 178 L CB 2.151 44.183 42.059 -0.045 0.000 1.279 178 L HN 0.217 nan 8.230 nan 0.000 0.412 179 E N 1.220 121.372 120.200 -0.081 0.000 2.370 179 E HA 0.431 4.781 4.350 -0.000 0.000 0.259 179 E C -1.361 175.178 176.600 -0.101 0.000 0.947 179 E CA -0.811 55.547 56.400 -0.069 0.000 0.809 179 E CB 2.628 32.297 29.700 -0.051 0.000 1.300 179 E HN 0.440 nan 8.360 nan 0.000 0.419 180 E N 1.812 121.965 120.200 -0.078 0.000 2.224 180 E HA 0.252 4.602 4.350 -0.000 0.000 0.265 180 E C -1.559 175.012 176.600 -0.049 0.000 0.878 180 E CA -0.468 55.884 56.400 -0.080 0.000 0.759 180 E CB 1.403 31.060 29.700 -0.073 0.000 1.164 180 E HN 0.246 nan 8.360 nan 0.000 0.414 181 K N 4.209 124.582 120.400 -0.046 0.000 2.588 181 K HA 0.107 4.427 4.320 -0.000 0.000 0.250 181 K C -0.982 175.602 176.600 -0.027 0.000 0.972 181 K CA -0.254 56.012 56.287 -0.035 0.000 0.821 181 K CB 1.052 33.524 32.500 -0.046 0.000 1.249 181 K HN 0.707 nan 8.250 nan 0.000 0.442 182 E N 2.451 122.640 120.200 -0.018 0.000 2.269 182 E HA -0.290 4.060 4.350 -0.000 0.000 0.223 182 E C -0.619 175.976 176.600 -0.009 0.000 1.244 182 E CA 0.956 57.342 56.400 -0.023 0.000 0.713 182 E CB -1.075 28.598 29.700 -0.045 0.000 1.178 182 E HN 0.851 nan 8.360 nan 0.000 0.370 183 N N -0.772 117.952 118.700 0.041 0.000 2.776 183 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 183 N C -1.249 174.373 175.510 0.187 0.000 1.111 183 N CA 2.002 55.136 53.050 0.139 0.000 0.711 183 N CB -0.191 38.359 38.487 0.104 0.000 1.065 183 N HN 0.464 nan 8.380 nan 0.000 0.556 184 K N -0.537 119.905 120.400 0.069 0.000 2.522 184 K HA 0.540 4.860 4.320 -0.000 0.000 0.275 184 K C -0.589 175.958 176.600 -0.089 0.000 1.006 184 K CA -0.847 55.461 56.287 0.036 0.000 0.890 184 K CB 1.534 34.038 32.500 0.006 0.000 1.475 184 K HN -0.010 nan 8.250 nan 0.000 0.441 185 I N 2.076 122.543 120.570 -0.172 0.000 2.353 185 I HA 0.186 4.356 4.170 -0.000 0.000 0.293 185 I C -0.889 175.101 176.117 -0.213 0.000 0.992 185 I CA -0.827 60.307 61.300 -0.277 0.000 1.268 185 I CB 0.942 38.646 38.000 -0.494 0.000 1.387 185 I HN 0.194 nan 8.210 nan 0.000 0.478 186 L N 8.306 129.417 121.223 -0.188 0.000 2.296 186 L HA 0.450 4.790 4.340 -0.000 0.000 0.286 186 L C -0.465 176.296 176.870 -0.183 0.000 1.023 186 L CA -0.499 54.247 54.840 -0.158 0.000 0.812 186 L CB 1.657 43.650 42.059 -0.109 0.000 1.223 186 L HN 0.255 nan 8.230 nan 0.000 0.421 187 V N 6.879 126.669 119.914 -0.206 0.000 2.356 187 V HA 0.247 4.367 4.120 -0.000 0.000 0.258 187 V C 1.027 177.057 176.094 -0.107 0.000 1.065 187 V CA -0.507 61.655 62.300 -0.231 0.000 0.935 187 V CB 0.368 32.005 31.823 -0.310 0.000 1.061 187 V HN 0.685 nan 8.190 nan 0.000 0.484 188 K N 2.851 123.222 120.400 -0.048 0.000 2.459 188 K HA 0.202 4.522 4.320 -0.000 0.000 0.193 188 K C 0.423 177.046 176.600 0.039 0.000 1.030 188 K CA 0.338 56.623 56.287 -0.004 0.000 1.026 188 K CB 0.398 32.901 32.500 0.006 0.000 0.809 188 K HN 0.652 nan 8.250 nan 0.000 0.504 189 E N 0.544 120.801 120.200 0.094 0.000 2.294 189 E HA 0.142 4.492 4.350 -0.000 0.000 0.272 189 E C -1.223 175.501 176.600 0.206 0.000 0.896 189 E CA -0.196 56.287 56.400 0.139 0.000 0.802 189 E CB 1.616 31.412 29.700 0.161 0.000 1.267 189 E HN -0.118 nan 8.360 nan 0.000 0.406 190 T N 1.675 116.307 114.554 0.130 0.000 2.933 190 T HA 0.372 4.722 4.350 -0.000 0.000 0.306 190 T C 0.302 175.099 174.700 0.162 0.000 1.045 190 T CA 0.708 62.890 62.100 0.136 0.000 1.143 190 T CB 0.624 69.536 68.868 0.074 0.000 1.003 190 T HN 0.710 nan 8.240 nan 0.000 0.540 191 G N 1.544 110.458 108.800 0.191 0.000 2.313 191 G HA2 0.367 4.327 3.960 -0.000 0.000 0.296 191 G HA3 0.367 4.327 3.960 -0.000 0.000 0.296 191 G C -2.084 172.790 174.900 -0.044 0.000 1.356 191 G CA -1.063 44.055 45.100 0.029 0.000 0.833 191 G HN 0.495 nan 8.290 nan 0.000 0.552 192 Y N -0.115 120.101 120.300 -0.140 0.000 2.365 192 Y HA 0.639 5.189 4.550 -0.000 0.000 0.340 192 Y C 0.011 175.759 175.900 -0.253 0.000 1.016 192 Y CA 0.092 58.163 58.100 -0.049 0.000 1.196 192 Y CB 0.877 39.331 38.460 -0.009 0.000 1.167 192 Y HN 0.327 nan 8.280 nan 0.000 0.509 193 F N 3.484 123.566 119.950 0.220 0.000 2.532 193 F HA 0.354 4.881 4.527 0.000 0.000 0.321 193 F C -0.632 175.327 175.800 0.265 0.000 1.089 193 F CA -1.323 56.797 58.000 0.199 0.000 0.926 193 F CB 1.229 40.290 39.000 0.101 0.000 1.168 193 F HN 0.303 nan 8.300 nan 0.000 0.459 194 F N 4.879 125.004 119.950 0.293 0.000 2.391 194 F HA 0.693 5.220 4.527 -0.000 0.000 0.359 194 F C -0.950 175.009 175.800 0.266 0.000 1.122 194 F CA -0.781 57.367 58.000 0.246 0.000 1.120 194 F CB 0.289 39.408 39.000 0.198 0.000 1.142 194 F HN 0.263 nan 8.300 nan 0.000 0.483 195 I N 8.333 128.674 120.570 -0.382 0.000 2.418 195 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 195 I C -1.155 174.692 176.117 -0.449 0.000 1.008 195 I CA -0.844 60.286 61.300 -0.284 0.000 1.104 195 I CB 1.295 39.302 38.000 0.011 0.000 1.264 195 I HN 0.582 nan 8.210 nan 0.000 0.438 196 Y N 3.678 123.782 120.300 -0.327 0.000 2.570 196 Y HA 1.005 5.555 4.550 -0.000 0.000 0.345 196 Y C -0.161 175.685 175.900 -0.089 0.000 1.014 196 Y CA -1.486 56.418 58.100 -0.326 0.000 1.063 196 Y CB 2.002 40.376 38.460 -0.143 0.000 1.272 196 Y HN 0.574 nan 8.280 nan 0.000 0.477 197 G N 1.316 110.023 108.800 -0.155 0.000 2.752 197 G HA2 0.452 4.412 3.960 -0.000 0.000 0.298 197 G HA3 0.452 4.412 3.960 -0.000 0.000 0.298 197 G C -2.575 172.100 174.900 -0.376 0.000 1.434 197 G CA -0.958 44.037 45.100 -0.175 0.000 1.004 197 G HN 0.890 nan 8.290 nan 0.000 0.560 198 Q N 0.330 119.758 119.800 -0.621 0.000 2.423 198 Q HA 0.798 5.138 4.340 -0.000 0.000 0.278 198 Q C -1.629 174.054 176.000 -0.528 0.000 1.097 198 Q CA -0.831 54.657 55.803 -0.525 0.000 0.809 198 Q CB 2.974 31.284 28.738 -0.713 0.000 1.391 198 Q HN 0.537 nan 8.270 nan 0.000 0.428 199 V N 2.916 122.613 119.914 -0.361 0.000 2.733 199 V HA 0.355 4.475 4.120 -0.000 0.000 0.306 199 V C -1.282 174.533 176.094 -0.466 0.000 1.084 199 V CA -0.883 61.108 62.300 -0.515 0.000 0.905 199 V CB 1.752 33.072 31.823 -0.838 0.000 1.010 199 V HN 0.742 nan 8.190 nan 0.000 0.424 200 L N 5.450 126.445 121.223 -0.380 0.000 2.260 200 L HA 0.569 4.909 4.340 -0.000 0.000 0.289 200 L C -1.016 175.640 176.870 -0.357 0.000 1.057 200 L CA -0.069 54.627 54.840 -0.240 0.000 0.811 200 L CB 0.247 42.255 42.059 -0.085 0.000 1.184 200 L HN 0.546 nan 8.230 nan 0.000 0.429 201 Y N 2.563 122.861 120.300 -0.003 0.000 2.313 201 Y HA 0.428 4.977 4.550 -0.000 0.000 0.332 201 Y C 1.242 177.133 175.900 -0.015 0.000 1.071 201 Y CA -0.214 57.875 58.100 -0.018 0.000 1.169 201 Y CB 1.484 39.932 38.460 -0.021 0.000 1.192 201 Y HN 0.667 nan 8.280 nan 0.000 0.487 202 T N -2.058 112.567 114.554 0.118 0.000 3.380 202 T HA 0.171 4.521 4.350 -0.000 0.000 0.289 202 T C -0.519 174.215 174.700 0.057 0.000 1.012 202 T CA -0.557 61.583 62.100 0.065 0.000 0.944 202 T CB -0.179 68.705 68.868 0.027 0.000 1.172 202 T HN 0.494 nan 8.240 nan 0.000 0.502 203 D N 0.999 121.445 120.400 0.076 0.000 2.163 203 D HA 0.352 4.992 4.640 -0.000 0.000 0.248 203 D C 0.522 176.828 176.300 0.009 0.000 1.035 203 D CA -0.527 53.495 54.000 0.036 0.000 0.872 203 D CB 1.984 42.807 40.800 0.037 0.000 1.183 203 D HN 0.077 nan 8.370 nan 0.000 0.445 204 K N 0.447 120.850 120.400 0.004 0.000 2.400 204 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 204 K C 0.418 177.020 176.600 0.004 0.000 1.033 204 K CA 0.142 56.432 56.287 0.006 0.000 1.021 204 K CB 0.250 32.758 32.500 0.013 0.000 0.808 204 K HN 0.389 nan 8.250 nan 0.000 0.505 205 T N 1.940 116.486 114.554 -0.012 0.000 2.923 205 T HA -0.131 4.219 4.350 -0.000 0.000 0.304 205 T C 0.977 175.653 174.700 -0.040 0.000 1.044 205 T CA 0.343 62.441 62.100 -0.003 0.000 1.141 205 T CB 0.161 68.991 68.868 -0.062 0.000 1.023 205 T HN 0.327 nan 8.240 nan 0.000 0.533 206 Y N 1.563 121.829 120.300 -0.057 0.000 2.348 206 Y HA 0.142 4.692 4.550 -0.000 0.000 0.285 206 Y C 0.624 176.482 175.900 -0.070 0.000 1.173 206 Y CA 0.303 58.371 58.100 -0.054 0.000 1.263 206 Y CB -0.346 38.085 38.460 -0.048 0.000 0.974 206 Y HN 0.703 nan 8.280 nan 0.000 0.547 207 A N 0.596 122.863 122.820 -0.920 0.000 2.574 207 A HA 0.734 5.054 4.320 -0.000 0.000 0.297 207 A C -0.803 176.437 177.584 -0.574 0.000 1.062 207 A CA -1.051 50.558 52.037 -0.713 0.000 0.686 207 A CB 1.265 19.743 19.000 -0.870 0.000 1.285 207 A HN 0.137 nan 8.150 nan 0.000 0.403 208 M N 0.251 119.532 119.600 -0.533 0.000 2.775 208 M HA 0.890 5.370 4.480 -0.000 0.000 0.296 208 M C 0.412 176.229 176.300 -0.805 0.000 1.248 208 M CA 0.074 54.953 55.300 -0.702 0.000 0.800 208 M CB 1.526 33.556 32.600 -0.950 0.000 1.765 208 M HN 1.831 nan 8.290 nan 0.000 0.472 209 G N -0.144 108.087 108.800 -0.948 0.000 2.341 209 G HA2 0.416 4.376 3.960 -0.000 0.000 0.293 209 G HA3 0.416 4.376 3.960 -0.000 0.000 0.293 209 G C -1.825 173.048 174.900 -0.044 0.000 1.298 209 G CA -0.811 44.005 45.100 -0.474 0.000 0.868 209 G HN 1.132 nan 8.290 nan 0.000 0.540 210 H N -1.791 117.285 119.070 0.010 0.000 2.960 210 H HA 0.739 5.295 4.556 -0.000 0.000 0.323 210 H C -1.484 173.835 175.328 -0.015 0.000 1.326 210 H CA -1.082 54.973 56.048 0.011 0.000 1.124 210 H CB 1.477 31.267 29.762 0.048 0.000 1.853 210 H HN 0.713 nan 8.280 nan 0.000 0.536 211 L N 1.681 122.972 121.223 0.112 0.000 2.381 211 L HA 0.474 4.814 4.340 -0.000 0.000 0.274 211 L C -0.239 176.669 176.870 0.064 0.000 0.988 211 L CA -0.866 54.008 54.840 0.058 0.000 0.824 211 L CB 2.109 44.199 42.059 0.052 0.000 1.263 211 L HN 0.395 nan 8.230 nan 0.000 0.410 212 I N 3.321 123.934 120.570 0.071 0.000 2.379 212 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 212 I C 0.177 176.317 176.117 0.039 0.000 1.063 212 I CA 0.214 61.545 61.300 0.051 0.000 1.351 212 I CB 0.544 38.668 38.000 0.207 0.000 1.410 212 I HN 0.634 nan 8.210 nan 0.000 0.505 213 Q N 6.446 126.272 119.800 0.043 0.000 2.301 213 Q HA 0.552 4.892 4.340 -0.000 0.000 0.267 213 Q C -0.489 175.519 176.000 0.013 0.000 1.035 213 Q CA -0.991 54.821 55.803 0.016 0.000 0.856 213 Q CB 2.957 31.716 28.738 0.035 0.000 1.337 213 Q HN 0.508 nan 8.270 nan 0.000 0.450 214 R N 1.794 122.275 120.500 -0.032 0.000 2.409 214 R HA 0.286 4.626 4.340 -0.000 0.000 0.313 214 R C -1.208 175.058 176.300 -0.057 0.000 0.953 214 R CA -0.696 55.375 56.100 -0.049 0.000 0.849 214 R CB 0.906 31.160 30.300 -0.076 0.000 1.171 214 R HN 0.276 nan 8.270 nan 0.000 0.458 215 K N 4.102 124.465 120.400 -0.061 0.000 2.267 215 K HA 0.177 4.497 4.320 -0.000 0.000 0.282 215 K C -0.838 175.706 176.600 -0.093 0.000 1.078 215 K CA -0.236 56.008 56.287 -0.073 0.000 0.903 215 K CB 0.773 33.230 32.500 -0.072 0.000 1.111 215 K HN 0.407 nan 8.250 nan 0.000 0.475 216 K N 3.675 124.017 120.400 -0.096 0.000 2.276 216 K HA 0.063 4.383 4.320 -0.000 0.000 0.283 216 K C 0.787 177.296 176.600 -0.151 0.000 1.044 216 K CA -0.392 55.822 56.287 -0.121 0.000 0.944 216 K CB 1.645 34.085 32.500 -0.100 0.000 1.012 216 K HN 0.343 nan 8.250 nan 0.000 0.472 217 V N 3.292 123.075 119.914 -0.219 0.000 2.407 217 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 217 V C 0.454 176.413 176.094 -0.225 0.000 1.055 217 V CA 1.721 63.862 62.300 -0.265 0.000 1.049 217 V CB -0.268 31.330 31.823 -0.376 0.000 0.662 217 V HN 0.636 nan 8.190 nan 0.000 0.455 218 H N -1.327 117.640 119.070 -0.172 0.000 2.492 218 H HA 0.651 5.207 4.556 -0.000 0.000 0.345 218 H C -0.540 174.530 175.328 -0.429 0.000 1.136 218 H CA -0.852 54.983 56.048 -0.355 0.000 1.202 218 H CB 1.577 31.099 29.762 -0.400 0.000 1.524 218 H HN 0.051 nan 8.280 nan 0.000 0.506 219 V N 3.127 122.771 119.914 -0.451 0.000 2.604 219 V HA 0.368 4.488 4.120 -0.000 0.000 0.305 219 V C -0.848 174.888 176.094 -0.596 0.000 1.043 219 V CA -0.767 61.313 62.300 -0.367 0.000 0.888 219 V CB 1.573 33.286 31.823 -0.182 0.000 0.995 219 V HN 0.478 nan 8.190 nan 0.000 0.429 220 F N 2.801 122.765 119.950 0.023 0.000 2.553 220 F HA 0.745 5.272 4.527 -0.000 0.000 0.335 220 F C 0.905 176.708 175.800 0.005 0.000 1.148 220 F CA 0.345 58.351 58.000 0.009 0.000 0.963 220 F CB 1.501 40.506 39.000 0.007 0.000 1.217 220 F HN 0.888 nan 8.300 nan 0.000 0.441 221 G N 2.908 111.803 108.800 0.158 0.000 2.557 221 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.292 221 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.292 221 G C 1.018 175.954 174.900 0.060 0.000 1.162 221 G CA 0.580 45.739 45.100 0.099 0.000 0.964 221 G HN 0.474 nan 8.290 nan 0.000 0.541 222 D N 1.808 122.241 120.400 0.055 0.000 2.182 222 D HA 0.047 4.686 4.640 -0.000 0.000 0.201 222 D C 1.447 177.767 176.300 0.033 0.000 0.986 222 D CA 1.239 55.261 54.000 0.037 0.000 0.847 222 D CB -0.201 40.620 40.800 0.035 0.000 0.942 222 D HN 0.613 nan 8.370 nan 0.000 0.467 223 E N -0.414 119.814 120.200 0.046 0.000 2.437 223 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 223 E C -0.219 176.387 176.600 0.009 0.000 1.030 223 E CA -0.049 56.371 56.400 0.034 0.000 0.934 223 E CB 0.679 30.412 29.700 0.055 0.000 0.943 223 E HN 0.133 nan 8.360 nan 0.000 0.444 224 L N 2.152 123.375 121.223 -0.000 0.000 2.312 224 L HA 0.075 4.415 4.340 -0.000 0.000 0.281 224 L C 1.361 178.214 176.870 -0.028 0.000 1.070 224 L CA 0.195 55.027 54.840 -0.013 0.000 0.805 224 L CB 1.541 43.594 42.059 -0.010 0.000 1.174 224 L HN 0.540 nan 8.230 nan 0.000 0.434 225 S N 2.867 118.545 115.700 -0.038 0.000 2.382 225 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 225 S C 0.426 174.993 174.600 -0.055 0.000 1.027 225 S CA 0.855 59.023 58.200 -0.054 0.000 0.991 225 S CB 0.037 63.203 63.200 -0.056 0.000 0.823 225 S HN 0.426 nan 8.310 nan 0.000 0.469 226 L N 2.356 123.551 121.223 -0.046 0.000 2.356 226 L HA 0.651 4.991 4.340 -0.000 0.000 0.277 226 L C -1.091 175.756 176.870 -0.038 0.000 0.996 226 L CA -0.580 54.232 54.840 -0.047 0.000 0.822 226 L CB 1.993 44.022 42.059 -0.051 0.000 1.256 226 L HN 0.119 nan 8.230 nan 0.000 0.413 227 V N 0.353 120.241 119.914 -0.043 0.000 2.876 227 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 227 V C -0.156 175.903 176.094 -0.060 0.000 1.085 227 V CA -0.538 61.733 62.300 -0.048 0.000 0.945 227 V CB 1.683 33.471 31.823 -0.059 0.000 1.017 227 V HN 0.686 nan 8.190 nan 0.000 0.428 228 T N 4.530 119.047 114.554 -0.062 0.000 2.729 228 T HA 0.485 4.835 4.350 -0.000 0.000 0.296 228 T C 1.106 175.693 174.700 -0.189 0.000 0.928 228 T CA -0.083 61.966 62.100 -0.085 0.000 1.045 228 T CB 0.988 69.828 68.868 -0.046 0.000 0.902 228 T HN 0.623 nan 8.240 nan 0.000 0.500 229 L N 2.258 123.294 121.223 -0.313 0.000 2.034 229 L HA 0.252 4.592 4.340 -0.000 0.000 0.203 229 L C -0.091 176.182 176.870 -0.994 0.000 1.074 229 L CA 1.103 55.494 54.840 -0.750 0.000 0.748 229 L CB 0.039 41.546 42.059 -0.919 0.000 0.905 229 L HN 0.496 nan 8.230 nan 0.000 0.439 230 F N -1.401 118.544 119.950 -0.009 0.000 2.576 230 F HA 0.600 5.127 4.527 -0.000 0.000 0.313 230 F C 0.058 175.827 175.800 -0.051 0.000 1.078 230 F CA -0.885 57.100 58.000 -0.025 0.000 0.921 230 F CB 1.413 40.394 39.000 -0.032 0.000 1.232 230 F HN -0.232 nan 8.300 nan 0.000 0.459 231 R N 0.597 121.164 120.500 0.113 0.000 2.867 231 R HA 0.850 5.190 4.340 -0.000 0.000 0.268 231 R C -1.965 174.288 176.300 -0.079 0.000 1.014 231 R CA -0.621 55.468 56.100 -0.019 0.000 0.946 231 R CB 2.313 32.598 30.300 -0.025 0.000 1.208 231 R HN 0.851 nan 8.270 nan 0.000 0.477 232 c N 3.624 122.105 118.600 -0.199 0.000 2.871 232 c HA 0.619 5.189 4.570 -0.000 0.000 0.378 232 c C -1.430 172.507 174.090 -0.255 0.000 1.052 232 c CA -0.435 55.739 56.329 -0.259 0.000 1.250 232 c CB 0.541 42.709 42.510 -0.570 0.000 1.689 232 c HN 0.739 nan 8.230 nan 0.000 0.506 233 I N 5.144 125.609 120.570 -0.175 0.000 2.722 233 I HA 0.499 4.669 4.170 -0.000 0.000 0.295 233 I C -1.126 174.894 176.117 -0.162 0.000 1.161 233 I CA -0.432 60.746 61.300 -0.203 0.000 1.032 233 I CB 2.174 40.072 38.000 -0.170 0.000 1.244 233 I HN 0.464 nan 8.210 nan 0.000 0.421 234 Q N 4.428 124.095 119.800 -0.221 0.000 2.263 234 Q HA 0.385 4.725 4.340 -0.000 0.000 0.266 234 Q C -1.175 174.709 176.000 -0.194 0.000 1.002 234 Q CA -0.778 54.934 55.803 -0.151 0.000 0.790 234 Q CB 2.690 31.378 28.738 -0.083 0.000 1.272 234 Q HN 0.537 nan 8.270 nan 0.000 0.435 235 N N 2.327 120.946 118.700 -0.135 0.000 2.374 235 N HA 0.202 4.942 4.740 -0.000 0.000 0.241 235 N C -0.112 175.348 175.510 -0.083 0.000 1.262 235 N CA 0.547 53.527 53.050 -0.117 0.000 0.880 235 N CB 0.570 39.032 38.487 -0.042 0.000 1.105 235 N HN 0.426 nan 8.380 nan 0.000 0.438 236 M N 1.352 120.911 119.600 -0.069 0.000 2.530 236 M HA 0.454 4.934 4.480 -0.000 0.000 0.307 236 M C -2.363 173.936 176.300 -0.002 0.000 1.161 236 M CA -1.892 53.389 55.300 -0.032 0.000 0.903 236 M CB 1.388 33.962 32.600 -0.044 0.000 1.711 236 M HN 0.275 nan 8.290 nan 0.000 0.451 237 P HA 0.346 nan 4.420 nan 0.000 0.282 237 P C -0.061 177.248 177.300 0.016 0.000 1.259 237 P CA -0.264 62.845 63.100 0.015 0.000 0.826 237 P CB 1.148 32.857 31.700 0.015 0.000 1.064 238 E N -0.172 120.039 120.200 0.017 0.000 2.150 238 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 238 E C 0.698 177.307 176.600 0.014 0.000 0.985 238 E CA 1.033 57.443 56.400 0.016 0.000 0.814 238 E CB -0.362 29.347 29.700 0.015 0.000 0.752 238 E HN 0.449 nan 8.360 nan 0.000 0.466 239 T N 0.221 114.783 114.554 0.013 0.000 2.794 239 T HA 0.364 4.714 4.350 -0.000 0.000 0.280 239 T C 0.315 175.024 174.700 0.015 0.000 0.987 239 T CA -0.545 61.562 62.100 0.013 0.000 0.993 239 T CB 0.393 69.268 68.868 0.011 0.000 0.939 239 T HN 0.203 nan 8.240 nan 0.000 0.449 240 L N 4.114 125.346 121.223 0.015 0.000 3.677 240 L HA -0.077 4.263 4.340 -0.000 0.000 0.464 240 L C -1.943 174.940 176.870 0.022 0.000 1.278 240 L CA -0.484 54.366 54.840 0.017 0.000 0.806 240 L CB -1.264 40.805 42.059 0.016 0.000 1.610 240 L HN 0.643 nan 8.230 nan 0.000 0.867 241 P HA 0.130 nan 4.420 nan 0.000 0.270 241 P C -0.375 176.951 177.300 0.043 0.000 1.242 241 P CA 0.318 63.437 63.100 0.031 0.000 0.768 241 P CB 0.711 32.428 31.700 0.029 0.000 0.820 242 N N 3.524 122.253 118.700 0.048 0.000 2.685 242 N HA 0.176 4.916 4.740 -0.000 0.000 0.252 242 N C -1.207 174.343 175.510 0.066 0.000 1.261 242 N CA -0.282 52.801 53.050 0.054 0.000 0.768 242 N CB 0.701 39.212 38.487 0.040 0.000 1.304 242 N HN 0.291 nan 8.380 nan 0.000 0.536 243 N N 0.811 119.570 118.700 0.099 0.000 2.504 243 N HA 0.167 4.907 4.740 -0.000 0.000 0.280 243 N C -0.329 175.282 175.510 0.169 0.000 1.052 243 N CA -0.338 52.782 53.050 0.116 0.000 0.887 243 N CB 1.751 40.302 38.487 0.106 0.000 1.323 243 N HN 0.350 nan 8.380 nan 0.000 0.509 244 S N 0.462 116.237 115.700 0.125 0.000 2.580 244 S HA 0.418 4.888 4.470 -0.000 0.000 0.274 244 S C 0.198 174.910 174.600 0.187 0.000 1.329 244 S CA -0.519 57.757 58.200 0.127 0.000 1.036 244 S CB 1.102 64.362 63.200 0.101 0.000 0.919 244 S HN 0.577 nan 8.310 nan 0.000 0.515 245 c N 4.202 122.948 118.600 0.242 0.000 2.446 245 c HA 0.655 5.225 4.570 -0.000 0.000 0.329 245 c C -1.262 172.999 174.090 0.285 0.000 1.166 245 c CA -0.715 55.770 56.329 0.260 0.000 1.341 245 c CB -0.123 42.560 42.510 0.289 0.000 1.970 245 c HN 0.953 nan 8.230 nan 0.000 0.452 246 Y N 4.333 124.697 120.300 0.105 0.000 2.377 246 Y HA 0.729 5.279 4.550 -0.000 0.000 0.339 246 Y C -0.054 175.889 175.900 0.072 0.000 1.011 246 Y CA 0.079 58.236 58.100 0.096 0.000 1.093 246 Y CB 1.673 40.190 38.460 0.095 0.000 1.201 246 Y HN 0.706 nan 8.280 nan 0.000 0.455 247 S N 3.338 118.850 115.700 -0.314 0.000 2.564 247 S HA 0.949 5.419 4.470 -0.000 0.000 0.274 247 S C -1.690 172.615 174.600 -0.492 0.000 1.124 247 S CA -0.088 57.980 58.200 -0.219 0.000 0.869 247 S CB 1.288 64.428 63.200 -0.099 0.000 1.105 247 S HN 1.187 nan 8.310 nan 0.000 0.472 248 A N 1.183 123.757 122.820 -0.410 0.000 2.605 248 A HA 0.927 5.247 4.320 -0.000 0.000 0.294 248 A C -0.232 176.814 177.584 -0.896 0.000 1.062 248 A CA -0.068 51.585 52.037 -0.640 0.000 0.682 248 A CB 1.014 19.816 19.000 -0.330 0.000 1.278 248 A HN 1.473 nan 8.150 nan 0.000 0.410 249 G N -0.675 107.380 108.800 -1.242 0.000 2.561 249 G HA2 0.603 4.562 3.960 -0.000 0.000 0.310 249 G HA3 0.603 4.562 3.960 -0.000 0.000 0.310 249 G C -1.841 172.990 174.900 -0.114 0.000 1.292 249 G CA -0.450 44.175 45.100 -0.791 0.000 0.811 249 G HN 0.911 nan 8.290 nan 0.000 0.482 250 I N 1.092 121.861 120.570 0.332 0.000 2.439 250 I HA 0.612 4.782 4.170 -0.000 0.000 0.285 250 I C 0.139 176.514 176.117 0.429 0.000 1.021 250 I CA -0.703 60.835 61.300 0.396 0.000 1.091 250 I CB 1.867 40.089 38.000 0.371 0.000 1.242 250 I HN 0.681 nan 8.210 nan 0.000 0.439 251 A N 5.826 128.873 122.820 0.379 0.000 2.350 251 A HA 0.607 4.927 4.320 -0.000 0.000 0.324 251 A C -0.603 177.078 177.584 0.163 0.000 1.118 251 A CA -0.751 51.422 52.037 0.228 0.000 0.783 251 A CB 1.394 20.483 19.000 0.147 0.000 1.236 251 A HN 0.682 nan 8.150 nan 0.000 0.457 252 K N 2.545 122.933 120.400 -0.020 0.000 2.285 252 K HA 0.541 4.861 4.320 -0.000 0.000 0.286 252 K C -1.133 175.437 176.600 -0.051 0.000 1.072 252 K CA -0.041 56.112 56.287 -0.222 0.000 0.913 252 K CB 0.092 32.244 32.500 -0.581 0.000 1.067 252 K HN 0.655 nan 8.250 nan 0.000 0.479 253 L N 2.844 124.121 121.223 0.090 0.000 2.330 253 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 253 L C 0.096 176.990 176.870 0.039 0.000 1.013 253 L CA -0.938 53.912 54.840 0.018 0.000 0.816 253 L CB 1.796 43.778 42.059 -0.129 0.000 1.287 253 L HN 0.617 nan 8.230 nan 0.000 0.435 254 E N 0.853 121.028 120.200 -0.041 0.000 2.207 254 E HA 0.133 4.483 4.350 -0.000 0.000 0.270 254 E C -0.965 175.596 176.600 -0.066 0.000 0.927 254 E CA -0.720 55.657 56.400 -0.038 0.000 0.799 254 E CB 2.083 31.733 29.700 -0.083 0.000 1.172 254 E HN 0.494 nan 8.360 nan 0.000 0.404 255 E N 0.885 121.067 120.200 -0.029 0.000 2.603 255 E HA -0.048 4.302 4.350 -0.000 0.000 0.242 255 E C 0.442 176.984 176.600 -0.096 0.000 1.083 255 E CA 0.993 57.370 56.400 -0.039 0.000 0.950 255 E CB -0.391 29.308 29.700 -0.000 0.000 0.952 255 E HN 0.809 nan 8.360 nan 0.000 0.498 256 G N 4.135 112.868 108.800 -0.112 0.000 2.367 256 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.181 256 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.181 256 G C -0.191 174.620 174.900 -0.149 0.000 1.000 256 G CA -0.182 44.841 45.100 -0.128 0.000 0.693 256 G HN 0.588 nan 8.290 nan 0.000 0.480 257 D N 1.331 121.632 120.400 -0.164 0.000 2.400 257 D HA 0.476 5.116 4.640 -0.000 0.000 0.238 257 D C 0.458 176.666 176.300 -0.154 0.000 1.157 257 D CA 0.671 54.575 54.000 -0.160 0.000 0.889 257 D CB 0.808 41.508 40.800 -0.166 0.000 1.199 257 D HN 0.506 nan 8.370 nan 0.000 0.436 258 E N 0.377 120.499 120.200 -0.130 0.000 2.256 258 E HA 0.437 4.787 4.350 -0.000 0.000 0.268 258 E C -0.767 175.784 176.600 -0.081 0.000 0.877 258 E CA -0.651 55.681 56.400 -0.112 0.000 0.757 258 E CB 1.769 31.415 29.700 -0.089 0.000 1.183 258 E HN 0.191 nan 8.360 nan 0.000 0.418 259 L N 3.130 124.312 121.223 -0.068 0.000 2.317 259 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 259 L C -0.191 176.795 176.870 0.194 0.000 1.024 259 L CA -0.592 54.276 54.840 0.048 0.000 0.810 259 L CB 1.243 43.314 42.059 0.021 0.000 1.240 259 L HN 0.485 nan 8.230 nan 0.000 0.427 260 Q N 3.243 123.188 119.800 0.242 0.000 2.421 260 Q HA 0.623 4.963 4.340 -0.000 0.000 0.280 260 Q C -1.541 174.510 176.000 0.085 0.000 1.085 260 Q CA -0.918 55.057 55.803 0.287 0.000 0.807 260 Q CB 2.953 31.802 28.738 0.186 0.000 1.405 260 Q HN 0.634 nan 8.270 nan 0.000 0.419 261 L N 2.010 123.180 121.223 -0.088 0.000 2.262 261 L HA 0.789 5.129 4.340 -0.000 0.000 0.288 261 L C -1.270 175.642 176.870 0.069 0.000 1.035 261 L CA -0.412 54.263 54.840 -0.276 0.000 0.820 261 L CB 1.018 42.660 42.059 -0.694 0.000 1.204 261 L HN 0.883 nan 8.230 nan 0.000 0.424 262 A N 6.406 129.250 122.820 0.041 0.000 2.318 262 A HA 0.657 4.977 4.320 -0.000 0.000 0.317 262 A C -0.682 176.844 177.584 -0.096 0.000 1.159 262 A CA -0.546 51.401 52.037 -0.150 0.000 0.799 262 A CB 0.799 19.794 19.000 -0.008 0.000 1.194 262 A HN 0.721 nan 8.150 nan 0.000 0.479 263 I N 4.606 125.046 120.570 -0.216 0.000 2.297 263 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 263 I C -1.800 174.210 176.117 -0.179 0.000 1.033 263 I CA -1.816 59.434 61.300 -0.084 0.000 1.253 263 I CB 1.768 39.743 38.000 -0.043 0.000 1.396 263 I HN 0.432 nan 8.210 nan 0.000 0.476 264 P HA 0.161 nan 4.420 nan 0.000 0.226 264 P C -0.761 176.298 177.300 -0.402 0.000 1.783 264 P CA -0.087 62.676 63.100 -0.560 0.000 0.980 264 P CB -0.086 31.310 31.700 -0.506 0.000 1.967 265 R N 0.734 121.061 120.500 -0.287 0.000 2.548 265 R HA 0.287 4.627 4.340 -0.000 0.000 0.280 265 R C -0.440 175.778 176.300 -0.136 0.000 1.061 265 R CA -0.909 55.075 56.100 -0.193 0.000 0.915 265 R CB 1.659 31.876 30.300 -0.139 0.000 1.210 265 R HN 0.160 nan 8.270 nan 0.000 0.442 266 E N 1.508 121.645 120.200 -0.105 0.000 2.480 266 E HA -0.054 4.296 4.350 -0.000 0.000 0.258 266 E C -0.570 176.006 176.600 -0.040 0.000 0.984 266 E CA 0.442 56.808 56.400 -0.056 0.000 0.930 266 E CB 0.108 29.785 29.700 -0.040 0.000 0.936 266 E HN 0.408 nan 8.360 nan 0.000 0.466 267 N N 2.011 120.695 118.700 -0.027 0.000 2.652 267 N HA -0.265 4.475 4.740 -0.000 0.000 0.281 267 N C -1.421 174.075 175.510 -0.024 0.000 1.084 267 N CA 0.525 53.563 53.050 -0.021 0.000 0.775 267 N CB -0.428 38.052 38.487 -0.013 0.000 0.923 267 N HN 0.469 nan 8.380 nan 0.000 0.558 268 A N 1.392 124.195 122.820 -0.029 0.000 2.327 268 A HA 0.385 4.705 4.320 -0.000 0.000 0.283 268 A C 0.263 177.846 177.584 -0.002 0.000 1.127 268 A CA -0.393 51.637 52.037 -0.012 0.000 0.810 268 A CB 0.583 19.581 19.000 -0.004 0.000 1.066 268 A HN 0.293 nan 8.150 nan 0.000 0.492 269 Q N 1.658 121.471 119.800 0.022 0.000 2.456 269 Q HA 0.424 4.764 4.340 -0.000 0.000 0.234 269 Q C -0.669 175.346 176.000 0.024 0.000 1.061 269 Q CA 0.110 55.922 55.803 0.015 0.000 0.896 269 Q CB 0.202 28.951 28.738 0.018 0.000 1.233 269 Q HN 0.677 nan 8.270 nan 0.000 0.506 270 I N -2.199 118.351 120.570 -0.035 0.000 2.892 270 I HA 0.634 4.804 4.170 -0.000 0.000 0.306 270 I C -0.106 175.949 176.117 -0.104 0.000 1.078 270 I CA -0.973 60.263 61.300 -0.107 0.000 1.032 270 I CB 2.229 40.107 38.000 -0.204 0.000 1.229 270 I HN 0.094 nan 8.210 nan 0.000 0.435 271 S N 3.098 118.728 115.700 -0.116 0.000 2.562 271 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 271 S C 0.218 174.763 174.600 -0.092 0.000 1.281 271 S CA -0.597 57.557 58.200 -0.077 0.000 1.045 271 S CB 0.558 63.730 63.200 -0.046 0.000 0.962 271 S HN 0.672 nan 8.310 nan 0.000 0.503 272 L N 3.012 124.197 121.223 -0.063 0.000 2.965 272 L HA 0.363 4.703 4.340 -0.000 0.000 0.254 272 L C -0.262 176.606 176.870 -0.003 0.000 1.220 272 L CA -0.280 54.522 54.840 -0.064 0.000 1.023 272 L CB 0.197 42.209 42.059 -0.079 0.000 1.355 272 L HN 0.505 nan 8.230 nan 0.000 0.545 273 D N 0.662 121.074 120.400 0.020 0.000 2.350 273 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 273 D C 1.165 177.534 176.300 0.115 0.000 1.119 273 D CA 0.222 54.257 54.000 0.058 0.000 0.886 273 D CB 2.159 42.989 40.800 0.051 0.000 1.195 273 D HN 0.158 nan 8.370 nan 0.000 0.437 274 G N 1.451 110.333 108.800 0.137 0.000 2.744 274 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.211 274 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.211 274 G C 0.864 175.906 174.900 0.237 0.000 1.143 274 G CA 0.047 45.271 45.100 0.207 0.000 0.788 274 G HN 0.467 nan 8.290 nan 0.000 0.534 275 D N -0.430 120.081 120.400 0.185 0.000 2.349 275 D HA 0.043 4.683 4.640 -0.000 0.000 0.215 275 D C 1.566 178.060 176.300 0.324 0.000 1.016 275 D CA 0.097 54.198 54.000 0.169 0.000 0.870 275 D CB 0.356 41.216 40.800 0.100 0.000 0.917 275 D HN 0.178 nan 8.370 nan 0.000 0.524 276 V N -0.740 119.387 119.914 0.355 0.000 3.426 276 V HA 0.165 4.285 4.120 -0.000 0.000 0.271 276 V C -0.258 175.932 176.094 0.159 0.000 1.530 276 V CA 0.573 63.049 62.300 0.293 0.000 1.021 276 V CB 1.009 32.915 31.823 0.139 0.000 0.824 276 V HN 0.098 nan 8.190 nan 0.000 0.432 277 T N 2.781 117.465 114.554 0.216 0.000 2.864 277 T HA 0.655 5.005 4.350 -0.000 0.000 0.299 277 T C -0.990 173.944 174.700 0.391 0.000 1.011 277 T CA -0.195 61.945 62.100 0.066 0.000 0.975 277 T CB 0.755 69.610 68.868 -0.021 0.000 0.962 277 T HN 0.325 nan 8.240 nan 0.000 0.448 278 F N 1.418 121.547 119.950 0.298 0.000 2.745 278 F HA 0.922 5.449 4.527 -0.000 0.000 0.316 278 F C -2.027 173.780 175.800 0.012 0.000 1.155 278 F CA -1.828 56.293 58.000 0.201 0.000 0.937 278 F CB 1.397 40.497 39.000 0.166 0.000 1.361 278 F HN 0.376 nan 8.300 nan 0.000 0.472 279 F N 0.582 120.365 119.950 -0.278 0.000 2.651 279 F HA 0.709 5.236 4.527 0.000 0.000 0.327 279 F C -0.854 174.546 175.800 -0.667 0.000 1.133 279 F CA -0.819 56.823 58.000 -0.596 0.000 1.076 279 F CB 1.583 39.968 39.000 -1.025 0.000 1.315 279 F HN 1.065 nan 8.300 nan 0.000 0.499 280 G N 2.275 110.439 108.800 -1.060 0.000 2.660 280 G HA2 0.906 4.866 3.960 -0.000 0.000 0.290 280 G HA3 0.906 4.866 3.960 -0.000 0.000 0.290 280 G C -2.305 171.907 174.900 -1.147 0.000 1.432 280 G CA -0.264 44.101 45.100 -1.225 0.000 0.807 280 G HN 1.205 nan 8.290 nan 0.000 0.485 281 A N -0.722 121.763 122.820 -0.557 0.000 2.527 281 A HA 0.957 5.277 4.320 -0.000 0.000 0.293 281 A C -1.241 176.459 177.584 0.193 0.000 1.117 281 A CA -0.568 51.377 52.037 -0.154 0.000 0.723 281 A CB 1.898 20.792 19.000 -0.177 0.000 1.313 281 A HN 2.182 nan 8.150 nan 0.000 0.411 282 L N -1.431 120.030 121.223 0.395 0.000 2.445 282 L HA 0.794 5.134 4.340 -0.000 0.000 0.262 282 L C -0.620 176.447 176.870 0.327 0.000 0.974 282 L CA -0.665 54.400 54.840 0.375 0.000 0.822 282 L CB 1.912 44.187 42.059 0.360 0.000 1.339 282 L HN 0.633 nan 8.230 nan 0.000 0.409 283 K N 3.013 123.492 120.400 0.132 0.000 2.312 283 K HA 0.568 4.888 4.320 -0.000 0.000 0.287 283 K C -0.851 175.665 176.600 -0.140 0.000 1.062 283 K CA -0.368 55.740 56.287 -0.299 0.000 0.934 283 K CB 0.497 32.822 32.500 -0.292 0.000 1.027 283 K HN 0.774 nan 8.250 nan 0.000 0.478 284 L N 5.193 126.332 121.223 -0.141 0.000 2.417 284 L HA 0.210 4.550 4.340 -0.000 0.000 0.268 284 L C 0.628 177.451 176.870 -0.077 0.000 1.158 284 L CA -0.639 54.169 54.840 -0.053 0.000 0.819 284 L CB 0.394 42.454 42.059 0.002 0.000 1.112 284 L HN 0.549 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.189 121.223 -0.056 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 285 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502