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 1qqr_1_B DATA FIRST_RESID 151 DATA SEQUENCE IQNQAKSVDV EYTVQFTPLN PDDDFRPGLK LTKLLKTLAI GDTITSQELL DATA SEQUENCE AQAQSILNKN HPGYTIYERD SSIVTHDNDI FRTILPMDQE FTYRVKNREQ DATA SEQUENCE AYRINKKSGL NEEINNTDLI SEKYYVLKKG EKP 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 151 I HA 0.000 nan 4.170 nan 0.000 0.288 151 I C 0.000 176.117 176.117 0.001 0.000 1.063 151 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 151 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 152 Q N 2.518 122.317 119.800 -0.001 0.000 2.387 152 Q HA 0.562 4.901 4.340 -0.001 0.000 0.273 152 Q C -1.062 174.936 176.000 -0.003 0.000 1.089 152 Q CA -0.459 55.346 55.803 0.002 0.000 0.824 152 Q CB 2.371 31.110 28.738 0.001 0.000 1.367 152 Q HN 0.361 nan 8.270 nan 0.000 0.443 153 N N 1.188 119.890 118.700 0.003 0.000 2.969 153 N HA -0.009 4.731 4.740 -0.001 0.000 0.230 153 N C -1.317 174.201 175.510 0.013 0.000 1.397 153 N CA -0.059 52.992 53.050 0.001 0.000 0.762 153 N CB 0.802 39.283 38.487 -0.011 0.000 1.495 153 N HN 0.431 nan 8.380 nan 0.000 0.583 154 Q N 1.196 121.002 119.800 0.010 0.000 2.310 154 Q HA 0.175 4.515 4.340 -0.001 0.000 0.315 154 Q C 0.203 176.215 176.000 0.020 0.000 1.081 154 Q CA 0.510 56.321 55.803 0.013 0.000 0.981 154 Q CB 0.550 29.292 28.738 0.006 0.000 1.184 154 Q HN 0.672 nan 8.270 nan 0.000 0.389 155 A N 3.255 126.091 122.820 0.026 0.000 2.540 155 A HA -0.046 4.274 4.320 -0.001 0.000 0.239 155 A C 0.609 178.208 177.584 0.024 0.000 1.061 155 A CA -0.060 51.997 52.037 0.033 0.000 0.758 155 A CB 0.352 19.374 19.000 0.037 0.000 0.991 155 A HN 0.708 nan 8.150 nan 0.000 0.502 156 K N 0.744 121.160 120.400 0.026 0.000 2.103 156 K HA 0.022 4.342 4.320 -0.001 0.000 0.204 156 K C 0.674 177.286 176.600 0.020 0.000 1.052 156 K CA 1.500 57.799 56.287 0.020 0.000 0.945 156 K CB -0.099 32.414 32.500 0.021 0.000 0.722 156 K HN 0.965 nan 8.250 nan 0.000 0.443 157 S N -2.266 113.450 115.700 0.027 0.000 2.615 157 S HA 0.558 5.027 4.470 -0.001 0.000 0.268 157 S C -1.329 173.294 174.600 0.039 0.000 1.146 157 S CA -1.212 57.005 58.200 0.028 0.000 0.818 157 S CB 1.418 64.634 63.200 0.026 0.000 1.111 157 S HN -0.233 nan 8.310 nan 0.000 0.465 158 V N 1.681 121.622 119.914 0.046 0.000 2.577 158 V HA 0.460 4.580 4.120 -0.001 0.000 0.303 158 V C -1.269 174.866 176.094 0.068 0.000 1.042 158 V CA -0.699 61.639 62.300 0.064 0.000 0.872 158 V CB 1.810 33.684 31.823 0.084 0.000 0.998 158 V HN 0.942 nan 8.190 nan 0.000 0.423 159 D N 3.406 123.845 120.400 0.065 0.000 2.325 159 D HA 0.239 4.879 4.640 -0.001 0.000 0.251 159 D C -0.190 176.158 176.300 0.080 0.000 1.196 159 D CA 0.129 54.166 54.000 0.062 0.000 0.866 159 D CB 1.999 42.829 40.800 0.050 0.000 1.101 159 D HN 0.244 nan 8.370 nan 0.000 0.476 160 V N 3.992 123.960 119.914 0.090 0.000 2.353 160 V HA 0.107 4.227 4.120 -0.001 0.000 0.264 160 V C 0.664 176.821 176.094 0.106 0.000 1.049 160 V CA -0.420 61.948 62.300 0.115 0.000 0.896 160 V CB 0.574 32.480 31.823 0.139 0.000 1.025 160 V HN 0.336 nan 8.190 nan 0.000 0.475 161 E N 3.130 123.388 120.200 0.096 0.000 2.248 161 E HA 0.509 4.859 4.350 -0.001 0.000 0.272 161 E C -1.453 175.239 176.600 0.154 0.000 1.008 161 E CA -0.635 55.824 56.400 0.099 0.000 0.856 161 E CB 2.146 31.876 29.700 0.050 0.000 1.120 161 E HN 0.617 nan 8.360 nan 0.000 0.397 162 Y N 0.666 120.966 120.300 -0.000 0.000 2.442 162 Y HA 0.402 4.951 4.550 -0.001 0.000 0.344 162 Y C -0.967 174.919 175.900 -0.023 0.000 0.976 162 Y CA -0.420 57.676 58.100 -0.006 0.000 1.040 162 Y CB 2.221 40.692 38.460 0.019 0.000 1.228 162 Y HN 0.447 nan 8.280 nan 0.000 0.451 163 T N 5.592 119.741 114.554 -0.674 0.000 2.952 163 T HA 0.659 5.008 4.350 -0.001 0.000 0.305 163 T C -2.268 171.943 174.700 -0.816 0.000 1.064 163 T CA -0.548 61.221 62.100 -0.552 0.000 1.008 163 T CB 1.021 69.712 68.868 -0.296 0.000 1.078 163 T HN 0.675 nan 8.240 nan 0.000 0.459 164 V N 4.819 124.364 119.914 -0.614 0.000 2.841 164 V HA 0.725 4.845 4.120 -0.001 0.000 0.310 164 V C -1.218 174.535 176.094 -0.568 0.000 1.090 164 V CA -0.581 61.371 62.300 -0.580 0.000 0.930 164 V CB 2.058 33.583 31.823 -0.497 0.000 1.014 164 V HN 1.002 nan 8.190 nan 0.000 0.425 165 Q N 4.892 124.403 119.800 -0.483 0.000 2.333 165 Q HA 0.575 4.915 4.340 -0.001 0.000 0.267 165 Q C -2.002 173.787 176.000 -0.351 0.000 1.012 165 Q CA -0.560 55.018 55.803 -0.375 0.000 0.824 165 Q CB 1.753 30.364 28.738 -0.213 0.000 1.290 165 Q HN 0.719 nan 8.270 nan 0.000 0.449 166 F N 1.755 121.719 119.950 0.023 0.000 2.444 166 F HA 0.402 4.929 4.527 -0.000 0.000 0.342 166 F C -0.071 175.663 175.800 -0.110 0.000 1.121 166 F CA -0.866 57.130 58.000 -0.007 0.000 0.997 166 F CB 2.319 41.346 39.000 0.044 0.000 1.130 166 F HN 0.357 nan 8.300 nan 0.000 0.454 167 T N 5.025 119.584 114.554 0.009 0.000 2.809 167 T HA 0.292 4.642 4.350 -0.001 0.000 0.296 167 T C -2.633 171.974 174.700 -0.155 0.000 1.015 167 T CA -1.593 60.455 62.100 -0.086 0.000 0.954 167 T CB 1.248 70.123 68.868 0.011 0.000 0.950 167 T HN 0.215 nan 8.240 nan 0.000 0.450 168 P HA 0.161 nan 4.420 nan 0.000 0.271 168 P C 0.372 177.597 177.300 -0.125 0.000 1.218 168 P CA -0.538 62.302 63.100 -0.434 0.000 0.780 168 P CB 0.984 32.231 31.700 -0.755 0.000 0.901 169 L N 1.397 122.579 121.223 -0.069 0.000 2.395 169 L HA 0.126 4.466 4.340 -0.001 0.000 0.218 169 L C 0.809 177.627 176.870 -0.087 0.000 1.130 169 L CA 1.334 56.112 54.840 -0.104 0.000 0.826 169 L CB -1.145 40.790 42.059 -0.206 0.000 0.941 169 L HN 0.400 nan 8.230 nan 0.000 0.451 170 N N -0.401 118.271 118.700 -0.046 0.000 2.272 170 N HA 0.364 5.103 4.740 -0.001 0.000 0.305 170 N C -2.527 172.986 175.510 0.005 0.000 1.103 170 N CA -1.478 51.560 53.050 -0.021 0.000 0.791 170 N CB 1.699 40.181 38.487 -0.008 0.000 1.356 170 N HN -0.157 nan 8.380 nan 0.000 0.486 171 P HA 0.087 nan 4.420 nan 0.000 0.266 171 P C -0.884 176.472 177.300 0.094 0.000 1.195 171 P CA 0.491 63.614 63.100 0.039 0.000 0.768 171 P CB 0.764 32.484 31.700 0.033 0.000 0.838 172 D N 1.760 122.241 120.400 0.134 0.000 2.484 172 D HA 0.063 4.702 4.640 -0.001 0.000 0.206 172 D C -0.107 176.353 176.300 0.267 0.000 1.322 172 D CA -0.314 53.830 54.000 0.240 0.000 0.913 172 D CB 0.592 41.639 40.800 0.410 0.000 1.559 172 D HN 0.003 nan 8.370 nan 0.000 0.565 173 D N 1.575 122.087 120.400 0.186 0.000 2.309 173 D HA -0.083 4.557 4.640 -0.001 0.000 0.212 173 D C 0.925 177.309 176.300 0.140 0.000 0.968 173 D CA 0.793 54.879 54.000 0.143 0.000 0.882 173 D CB 0.324 41.179 40.800 0.093 0.000 0.918 173 D HN 0.407 nan 8.370 nan 0.000 0.503 174 D N -0.884 119.612 120.400 0.160 0.000 2.310 174 D HA -0.079 4.561 4.640 -0.001 0.000 0.212 174 D C 0.108 176.377 176.300 -0.052 0.000 0.965 174 D CA 0.476 54.490 54.000 0.024 0.000 0.879 174 D CB -0.051 40.740 40.800 -0.016 0.000 0.921 174 D HN 0.237 nan 8.370 nan 0.000 0.510 175 F N 1.077 121.082 119.950 0.090 0.000 2.660 175 F HA 0.204 4.730 4.527 -0.001 0.000 0.342 175 F C 0.965 176.793 175.800 0.046 0.000 1.195 175 F CA -0.647 57.385 58.000 0.053 0.000 1.300 175 F CB -0.262 38.688 39.000 -0.083 0.000 1.616 175 F HN -0.329 nan 8.300 nan 0.000 0.592 176 R N 4.033 124.613 120.500 0.133 0.000 2.446 176 R HA 0.100 4.439 4.340 -0.001 0.000 0.314 176 R C -2.058 174.293 176.300 0.085 0.000 1.003 176 R CA -1.187 54.967 56.100 0.090 0.000 1.018 176 R CB 0.212 30.540 30.300 0.048 0.000 0.945 176 R HN 0.171 nan 8.270 nan 0.000 0.419 177 P HA 0.092 nan 4.420 nan 0.000 0.272 177 P C 0.175 177.491 177.300 0.027 0.000 1.230 177 P CA 0.415 63.545 63.100 0.050 0.000 0.788 177 P CB 0.881 32.605 31.700 0.039 0.000 0.949 178 G N -0.048 108.759 108.800 0.011 0.000 2.159 178 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.227 178 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.227 178 G C -0.202 174.694 174.900 -0.007 0.000 0.986 178 G CA -0.053 45.046 45.100 -0.002 0.000 0.651 178 G HN 0.676 nan 8.290 nan 0.000 0.523 179 L N 1.143 122.365 121.223 -0.002 0.000 2.534 179 L HA 0.594 4.934 4.340 -0.001 0.000 0.271 179 L C 0.489 177.341 176.870 -0.030 0.000 1.178 179 L CA 0.503 55.339 54.840 -0.007 0.000 0.907 179 L CB 0.588 42.653 42.059 0.010 0.000 1.164 179 L HN 0.192 nan 8.230 nan 0.000 0.482 180 K N 6.930 127.313 120.400 -0.028 0.000 2.579 180 K HA 0.509 4.829 4.320 -0.001 0.000 0.225 180 K C -1.879 174.700 176.600 -0.034 0.000 0.992 180 K CA -0.505 55.759 56.287 -0.039 0.000 1.018 180 K CB 0.450 32.931 32.500 -0.033 0.000 1.249 180 K HN 0.764 nan 8.250 nan 0.000 0.489 181 L N 2.336 123.532 121.223 -0.044 0.000 2.518 181 L HA 0.518 4.857 4.340 -0.001 0.000 0.257 181 L C -0.843 176.001 176.870 -0.043 0.000 0.980 181 L CA -0.488 54.333 54.840 -0.031 0.000 0.837 181 L CB 2.699 44.750 42.059 -0.014 0.000 1.410 181 L HN 0.783 nan 8.230 nan 0.000 0.410 182 T N -0.477 114.064 114.554 -0.021 0.000 2.907 182 T HA 0.601 4.951 4.350 -0.001 0.000 0.290 182 T C -1.039 173.680 174.700 0.031 0.000 1.066 182 T CA -0.805 61.287 62.100 -0.013 0.000 1.012 182 T CB 2.474 71.334 68.868 -0.014 0.000 1.184 182 T HN 0.635 nan 8.240 nan 0.000 0.522 183 K N 1.138 121.582 120.400 0.073 0.000 2.535 183 K HA 0.519 4.838 4.320 -0.001 0.000 0.251 183 K C -1.615 175.047 176.600 0.103 0.000 0.942 183 K CA -1.001 55.342 56.287 0.093 0.000 0.798 183 K CB 2.136 34.716 32.500 0.134 0.000 1.267 183 K HN 0.581 nan 8.250 nan 0.000 0.434 184 L N 5.236 126.502 121.223 0.070 0.000 2.418 184 L HA 0.112 4.452 4.340 -0.001 0.000 0.274 184 L C 0.248 177.156 176.870 0.062 0.000 1.135 184 L CA 0.047 54.925 54.840 0.065 0.000 0.870 184 L CB 0.651 42.737 42.059 0.046 0.000 1.154 184 L HN 0.895 nan 8.230 nan 0.000 0.462 185 L N 4.964 126.227 121.223 0.067 0.000 2.062 185 L HA 0.236 4.576 4.340 -0.001 0.000 0.202 185 L C 0.605 177.494 176.870 0.031 0.000 1.079 185 L CA 1.285 56.148 54.840 0.037 0.000 0.755 185 L CB -0.355 41.727 42.059 0.037 0.000 0.913 185 L HN 0.860 nan 8.230 nan 0.000 0.445 186 K N -3.339 117.087 120.400 0.043 0.000 2.711 186 K HA 0.317 4.636 4.320 -0.001 0.000 0.294 186 K C -1.182 175.445 176.600 0.045 0.000 1.037 186 K CA -0.683 55.626 56.287 0.037 0.000 0.858 186 K CB 0.584 33.101 32.500 0.028 0.000 1.521 186 K HN -0.306 nan 8.250 nan 0.000 0.386 187 T N 1.883 116.459 114.554 0.037 0.000 2.749 187 T HA 0.493 4.842 4.350 -0.001 0.000 0.287 187 T C -0.304 174.417 174.700 0.034 0.000 0.970 187 T CA -0.562 61.560 62.100 0.038 0.000 0.980 187 T CB 0.150 69.037 68.868 0.031 0.000 0.924 187 T HN 0.307 nan 8.240 nan 0.000 0.456 188 L N 1.753 122.999 121.223 0.039 0.000 2.256 188 L HA 0.893 5.233 4.340 -0.001 0.000 0.261 188 L C 0.199 177.081 176.870 0.021 0.000 1.022 188 L CA -1.448 53.408 54.840 0.028 0.000 0.828 188 L CB 1.567 43.645 42.059 0.032 0.000 1.374 188 L HN 0.607 nan 8.230 nan 0.000 0.436 189 A N 0.462 123.286 122.820 0.007 0.000 2.294 189 A HA 0.617 4.937 4.320 -0.001 0.000 0.330 189 A C -0.332 177.244 177.584 -0.013 0.000 1.133 189 A CA -0.651 51.387 52.037 0.002 0.000 0.836 189 A CB 0.647 19.646 19.000 -0.002 0.000 1.190 189 A HN 0.444 nan 8.150 nan 0.000 0.492 190 I N 1.267 121.829 120.570 -0.014 0.000 2.741 190 I HA 0.187 4.356 4.170 -0.001 0.000 0.288 190 I C 1.536 177.626 176.117 -0.046 0.000 1.192 190 I CA 2.358 63.639 61.300 -0.031 0.000 1.426 190 I CB -0.612 37.374 38.000 -0.022 0.000 1.367 190 I HN 1.176 nan 8.210 nan 0.000 0.563 191 G N 5.349 114.102 108.800 -0.078 0.000 2.279 191 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.223 191 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.223 191 G C 0.189 175.039 174.900 -0.083 0.000 1.015 191 G CA -0.237 44.816 45.100 -0.078 0.000 0.621 191 G HN 0.518 nan 8.290 nan 0.000 0.506 192 D N 1.711 122.068 120.400 -0.071 0.000 2.362 192 D HA 0.494 5.133 4.640 -0.001 0.000 0.238 192 D C 1.064 177.310 176.300 -0.090 0.000 1.212 192 D CA 1.381 55.348 54.000 -0.056 0.000 0.902 192 D CB 0.878 41.660 40.800 -0.029 0.000 1.180 192 D HN 0.605 nan 8.370 nan 0.000 0.445 193 T N -1.892 112.632 114.554 -0.051 0.000 2.908 193 T HA 0.770 5.120 4.350 -0.001 0.000 0.290 193 T C -0.023 174.691 174.700 0.023 0.000 1.034 193 T CA -0.884 61.192 62.100 -0.040 0.000 1.010 193 T CB 0.934 69.793 68.868 -0.015 0.000 1.068 193 T HN 0.235 nan 8.240 nan 0.000 0.481 194 I N 2.201 122.826 120.570 0.091 0.000 2.498 194 I HA 0.477 4.646 4.170 -0.001 0.000 0.290 194 I C 0.405 176.622 176.117 0.167 0.000 1.032 194 I CA -0.854 60.531 61.300 0.141 0.000 1.073 194 I CB 2.607 40.746 38.000 0.233 0.000 1.251 194 I HN 0.973 nan 8.210 nan 0.000 0.426 195 T N 0.119 114.717 114.554 0.074 0.000 2.945 195 T HA 0.263 4.612 4.350 -0.001 0.000 0.286 195 T C 1.120 175.730 174.700 -0.151 0.000 1.025 195 T CA -0.280 61.815 62.100 -0.007 0.000 1.039 195 T CB 1.697 70.539 68.868 -0.043 0.000 1.068 195 T HN 0.648 nan 8.240 nan 0.000 0.497 196 S N 1.434 116.814 115.700 -0.534 0.000 2.383 196 S HA -0.257 4.212 4.470 -0.001 0.000 0.229 196 S C 1.849 176.280 174.600 -0.282 0.000 1.030 196 S CA 1.186 58.917 58.200 -0.782 0.000 1.002 196 S CB -0.773 61.635 63.200 -1.321 0.000 0.829 196 S HN 0.765 nan 8.310 nan 0.000 0.467 197 Q N 1.395 121.077 119.800 -0.197 0.000 2.119 197 Q HA -0.004 4.336 4.340 -0.001 0.000 0.201 197 Q C 2.219 178.180 176.000 -0.065 0.000 0.972 197 Q CA 1.660 57.403 55.803 -0.099 0.000 0.847 197 Q CB -0.336 28.356 28.738 -0.077 0.000 0.903 197 Q HN 0.744 nan 8.270 nan 0.000 0.433 198 E N -0.005 120.157 120.200 -0.064 0.000 2.106 198 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 198 E C 1.859 178.419 176.600 -0.067 0.000 0.984 198 E CA 0.728 57.097 56.400 -0.051 0.000 0.806 198 E CB -0.062 29.618 29.700 -0.034 0.000 0.750 198 E HN 0.316 nan 8.360 nan 0.000 0.458 199 L N 0.544 121.740 121.223 -0.045 0.000 2.056 199 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 199 L C 2.580 179.465 176.870 0.025 0.000 1.078 199 L CA 0.490 55.310 54.840 -0.034 0.000 0.749 199 L CB -0.319 41.823 42.059 0.139 0.000 0.901 199 L HN 0.183 nan 8.230 nan 0.000 0.433 200 L N 0.255 121.512 121.223 0.056 0.000 2.079 200 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 200 L C 2.640 179.487 176.870 -0.039 0.000 1.081 200 L CA 1.848 56.710 54.840 0.036 0.000 0.752 200 L CB -0.400 41.681 42.059 0.036 0.000 0.896 200 L HN 0.166 nan 8.230 nan 0.000 0.433 201 A N -1.404 121.391 122.820 -0.042 0.000 1.930 201 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 201 A C 2.210 179.764 177.584 -0.050 0.000 1.175 201 A CA 1.423 53.434 52.037 -0.044 0.000 0.627 201 A CB -0.498 18.478 19.000 -0.041 0.000 0.815 201 A HN 0.558 nan 8.150 nan 0.000 0.443 202 Q N -0.473 119.272 119.800 -0.092 0.000 2.079 202 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 202 Q C 2.459 178.457 176.000 -0.003 0.000 0.974 202 Q CA 1.642 57.374 55.803 -0.118 0.000 0.840 202 Q CB -0.667 27.852 28.738 -0.365 0.000 0.898 202 Q HN 0.642 nan 8.270 nan 0.000 0.430 203 A N 0.595 123.432 122.820 0.027 0.000 1.902 203 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 203 A C 2.098 179.764 177.584 0.136 0.000 1.181 203 A CA 1.814 53.951 52.037 0.167 0.000 0.623 203 A CB -0.492 18.449 19.000 -0.098 0.000 0.818 203 A HN 0.290 nan 8.150 nan 0.000 0.443 204 Q N 0.164 119.954 119.800 -0.017 0.000 2.124 204 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 204 Q C 2.225 178.227 176.000 0.004 0.000 0.977 204 Q CA 2.104 57.883 55.803 -0.041 0.000 0.850 204 Q CB -0.531 28.178 28.738 -0.048 0.000 0.901 204 Q HN 0.585 nan 8.270 nan 0.000 0.429 205 S N -0.860 114.856 115.700 0.027 0.000 2.355 205 S HA -0.068 4.401 4.470 -0.001 0.000 0.222 205 S C 1.855 176.500 174.600 0.074 0.000 1.031 205 S CA 1.216 59.437 58.200 0.035 0.000 0.993 205 S CB -0.301 62.912 63.200 0.023 0.000 0.859 205 S HN 0.506 nan 8.310 nan 0.000 0.453 206 I N 0.968 121.623 120.570 0.142 0.000 2.315 206 I HA -0.105 4.064 4.170 -0.001 0.000 0.248 206 I C 2.325 178.576 176.117 0.223 0.000 1.117 206 I CA 0.671 62.097 61.300 0.209 0.000 1.404 206 I CB -0.299 37.888 38.000 0.311 0.000 1.071 206 I HN 0.327 nan 8.210 nan 0.000 0.419 207 L N 1.051 122.360 121.223 0.142 0.000 2.046 207 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 207 L C 1.967 178.836 176.870 -0.002 0.000 1.077 207 L CA 2.007 56.767 54.840 -0.133 0.000 0.747 207 L CB -0.868 40.873 42.059 -0.531 0.000 0.896 207 L HN 0.216 nan 8.230 nan 0.000 0.432 208 N N -0.836 117.870 118.700 0.011 0.000 2.104 208 N HA -0.268 4.471 4.740 -0.001 0.000 0.190 208 N C 1.815 177.342 175.510 0.027 0.000 1.024 208 N CA 1.496 54.561 53.050 0.025 0.000 0.853 208 N CB -0.144 38.353 38.487 0.017 0.000 1.008 208 N HN 0.343 nan 8.380 nan 0.000 0.424 209 K N 0.704 121.123 120.400 0.032 0.000 2.031 209 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 209 K C 1.105 177.689 176.600 -0.026 0.000 1.049 209 K CA 1.138 57.433 56.287 0.013 0.000 0.939 209 K CB 0.204 32.721 32.500 0.028 0.000 0.717 209 K HN 0.150 nan 8.250 nan 0.000 0.438 210 N N -0.149 118.538 118.700 -0.022 0.000 2.395 210 N HA -0.027 4.713 4.740 -0.001 0.000 0.175 210 N C -0.240 174.952 175.510 -0.529 0.000 1.029 210 N CA 0.803 53.727 53.050 -0.210 0.000 0.897 210 N CB 0.384 38.805 38.487 -0.111 0.000 0.991 210 N HN 0.257 nan 8.380 nan 0.000 0.441 211 H N -0.550 118.465 119.070 -0.092 0.000 2.514 211 H HA 0.256 4.812 4.556 -0.001 0.000 0.226 211 H C -2.501 172.889 175.328 0.103 0.000 1.421 211 H CA -1.438 54.572 56.048 -0.063 0.000 1.394 211 H CB 0.850 30.472 29.762 -0.234 0.000 1.701 211 H HN 0.051 nan 8.280 nan 0.000 0.515 212 P HA 0.088 nan 4.420 nan 0.000 0.265 212 P C 1.115 178.504 177.300 0.149 0.000 1.193 212 P CA 1.288 64.453 63.100 0.107 0.000 0.765 212 P CB 1.335 33.062 31.700 0.044 0.000 0.823 213 G N 1.379 110.235 108.800 0.094 0.000 2.253 213 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.209 213 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.209 213 G C -0.457 174.386 174.900 -0.095 0.000 0.997 213 G CA -0.424 44.675 45.100 -0.002 0.000 0.640 213 G HN 0.483 nan 8.290 nan 0.000 0.496 214 Y N 0.672 121.002 120.300 0.049 0.000 2.457 214 Y HA 0.733 5.283 4.550 -0.000 0.000 0.333 214 Y C 0.695 176.584 175.900 -0.019 0.000 1.119 214 Y CA 0.274 58.392 58.100 0.030 0.000 1.143 214 Y CB 2.282 40.783 38.460 0.069 0.000 1.230 214 Y HN 0.132 nan 8.280 nan 0.000 0.469 215 T N 2.561 117.203 114.554 0.146 0.000 2.906 215 T HA 0.517 4.866 4.350 -0.001 0.000 0.295 215 T C -0.965 173.787 174.700 0.086 0.000 1.075 215 T CA -0.803 61.341 62.100 0.072 0.000 1.005 215 T CB 0.560 69.466 68.868 0.063 0.000 1.136 215 T HN 0.352 nan 8.240 nan 0.000 0.498 216 I N 4.542 125.132 120.570 0.034 0.000 2.618 216 I HA 0.118 4.287 4.170 -0.001 0.000 0.284 216 I C 0.609 176.834 176.117 0.181 0.000 1.146 216 I CA 0.252 61.596 61.300 0.074 0.000 1.425 216 I CB 0.431 38.422 38.000 -0.016 0.000 1.383 216 I HN 0.824 nan 8.210 nan 0.000 0.562 217 Y N 6.342 126.730 120.300 0.146 0.000 2.422 217 Y HA 0.117 4.666 4.550 -0.001 0.000 0.291 217 Y C 0.652 176.661 175.900 0.181 0.000 1.144 217 Y CA 0.470 58.654 58.100 0.140 0.000 1.208 217 Y CB 0.708 39.251 38.460 0.137 0.000 1.195 217 Y HN 0.690 nan 8.280 nan 0.000 0.535 218 E N -0.075 120.284 120.200 0.264 0.000 2.431 218 E HA 0.200 4.550 4.350 -0.001 0.000 0.287 218 E C -1.447 175.343 176.600 0.318 0.000 1.032 218 E CA -0.927 55.587 56.400 0.189 0.000 0.839 218 E CB 0.850 30.560 29.700 0.017 0.000 1.218 218 E HN 0.165 nan 8.360 nan 0.000 0.424 219 R N 1.729 122.347 120.500 0.197 0.000 2.590 219 R HA 0.064 4.403 4.340 -0.001 0.000 0.274 219 R C -0.280 175.972 176.300 -0.079 0.000 1.061 219 R CA 0.747 56.767 56.100 -0.133 0.000 1.081 219 R CB 0.679 30.875 30.300 -0.174 0.000 0.984 219 R HN 0.780 nan 8.270 nan 0.000 0.448 220 D N 0.841 121.106 120.400 -0.226 0.000 2.597 220 D HA 0.047 4.687 4.640 -0.001 0.000 0.261 220 D C -0.825 175.397 176.300 -0.130 0.000 1.023 220 D CA 0.505 54.436 54.000 -0.115 0.000 0.927 220 D CB 0.564 41.207 40.800 -0.262 0.000 1.168 220 D HN 0.500 nan 8.370 nan 0.000 0.491 221 S N -1.413 114.157 115.700 -0.217 0.000 2.547 221 S HA 0.725 5.194 4.470 -0.001 0.000 0.270 221 S C -1.258 173.213 174.600 -0.216 0.000 1.150 221 S CA -0.856 57.236 58.200 -0.180 0.000 0.850 221 S CB 1.783 64.888 63.200 -0.159 0.000 1.118 221 S HN -0.067 nan 8.310 nan 0.000 0.461 222 S N 1.294 116.871 115.700 -0.206 0.000 2.614 222 S HA 0.710 5.179 4.470 -0.001 0.000 0.288 222 S C -1.057 173.373 174.600 -0.284 0.000 1.137 222 S CA -0.631 57.438 58.200 -0.218 0.000 0.992 222 S CB 0.732 63.818 63.200 -0.192 0.000 1.026 222 S HN 0.723 nan 8.310 nan 0.000 0.486 223 I N 2.210 122.619 120.570 -0.269 0.000 2.686 223 I HA 0.510 4.680 4.170 -0.001 0.000 0.295 223 I C -1.118 174.790 176.117 -0.347 0.000 1.114 223 I CA -1.037 60.081 61.300 -0.304 0.000 1.038 223 I CB 2.278 40.125 38.000 -0.255 0.000 1.238 223 I HN 0.279 nan 8.210 nan 0.000 0.420 224 V N 3.502 123.150 119.914 -0.443 0.000 2.448 224 V HA 0.468 4.588 4.120 -0.001 0.000 0.295 224 V C -0.199 175.499 176.094 -0.661 0.000 1.025 224 V CA -0.427 61.541 62.300 -0.553 0.000 0.859 224 V CB 1.806 33.176 31.823 -0.756 0.000 0.988 224 V HN 0.741 nan 8.190 nan 0.000 0.431 225 T N 3.822 118.054 114.554 -0.538 0.000 2.779 225 T HA 0.488 4.838 4.350 -0.001 0.000 0.280 225 T C -0.591 173.842 174.700 -0.445 0.000 0.987 225 T CA -0.400 61.417 62.100 -0.472 0.000 0.966 225 T CB 0.444 69.163 68.868 -0.247 0.000 0.933 225 T HN 0.731 nan 8.240 nan 0.000 0.442 226 H N 2.962 122.003 119.070 -0.049 0.000 2.594 226 H HA 0.324 4.880 4.556 -0.001 0.000 0.304 226 H C 0.590 175.921 175.328 0.005 0.000 1.068 226 H CA -0.494 55.554 56.048 -0.000 0.000 1.308 226 H CB 0.491 30.270 29.762 0.028 0.000 1.409 226 H HN 0.684 nan 8.280 nan 0.000 0.460 227 D N 2.119 122.578 120.400 0.099 0.000 3.417 227 D HA -0.348 4.291 4.640 -0.001 0.000 0.163 227 D C 0.208 176.523 176.300 0.024 0.000 1.070 227 D CA 1.381 55.413 54.000 0.054 0.000 1.047 227 D CB -0.386 40.453 40.800 0.065 0.000 0.514 227 D HN 0.742 nan 8.370 nan 0.000 0.532 228 N N 1.080 119.792 118.700 0.020 0.000 2.251 228 N HA 0.066 4.806 4.740 -0.001 0.000 0.217 228 N C -0.849 174.676 175.510 0.024 0.000 1.124 228 N CA -0.362 52.692 53.050 0.006 0.000 0.843 228 N CB 0.355 38.836 38.487 -0.010 0.000 1.024 228 N HN 0.218 nan 8.380 nan 0.000 0.501 229 D N 0.607 121.042 120.400 0.058 0.000 2.382 229 D HA 0.058 4.698 4.640 -0.001 0.000 0.240 229 D C 1.306 177.650 176.300 0.074 0.000 1.146 229 D CA 0.097 54.152 54.000 0.090 0.000 0.897 229 D CB 1.357 42.254 40.800 0.161 0.000 1.197 229 D HN 0.060 nan 8.370 nan 0.000 0.432 230 I N 0.209 120.836 120.570 0.095 0.000 2.852 230 I HA -0.045 4.125 4.170 -0.001 0.000 0.264 230 I C 0.907 177.100 176.117 0.128 0.000 1.179 230 I CA 0.113 61.461 61.300 0.081 0.000 1.480 230 I CB 0.103 38.149 38.000 0.077 0.000 1.111 230 I HN 0.223 nan 8.210 nan 0.000 0.441 231 F N 4.123 124.090 119.950 0.029 0.000 2.444 231 F HA 0.333 4.860 4.527 -0.001 0.000 0.360 231 F C 0.661 176.502 175.800 0.069 0.000 1.106 231 F CA -0.599 57.425 58.000 0.040 0.000 1.170 231 F CB 0.037 39.067 39.000 0.049 0.000 1.113 231 F HN -0.139 nan 8.300 nan 0.000 0.521 232 R N 2.510 122.714 120.500 -0.494 0.000 2.758 232 R HA 0.462 4.802 4.340 -0.001 0.000 0.265 232 R C -0.353 175.565 176.300 -0.636 0.000 1.016 232 R CA -0.904 54.908 56.100 -0.480 0.000 1.040 232 R CB 1.483 31.580 30.300 -0.338 0.000 1.152 232 R HN 0.640 nan 8.270 nan 0.000 0.503 233 T N 0.326 114.639 114.554 -0.402 0.000 2.758 233 T HA 0.371 4.721 4.350 -0.001 0.000 0.285 233 T C 0.108 174.629 174.700 -0.299 0.000 0.981 233 T CA -0.812 61.109 62.100 -0.298 0.000 0.965 233 T CB 0.450 69.295 68.868 -0.038 0.000 0.927 233 T HN 0.225 nan 8.240 nan 0.000 0.448 234 I N 5.317 125.735 120.570 -0.253 0.000 2.342 234 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 234 I C 0.414 176.384 176.117 -0.246 0.000 1.010 234 I CA -0.932 60.228 61.300 -0.234 0.000 1.308 234 I CB 0.658 38.559 38.000 -0.165 0.000 1.400 234 I HN 0.694 nan 8.210 nan 0.000 0.488 235 L N 7.503 128.512 121.223 -0.357 0.000 2.379 235 L HA 0.429 4.768 4.340 -0.001 0.000 0.269 235 L C -2.019 174.637 176.870 -0.357 0.000 1.084 235 L CA -1.757 52.780 54.840 -0.505 0.000 0.802 235 L CB 0.449 41.873 42.059 -1.058 0.000 1.175 235 L HN 0.358 nan 8.230 nan 0.000 0.448 236 P HA 0.028 nan 4.420 nan 0.000 0.264 236 P C 0.336 177.646 177.300 0.017 0.000 1.193 236 P CA 0.109 63.184 63.100 -0.041 0.000 0.763 236 P CB 0.472 32.218 31.700 0.076 0.000 0.810 237 M N 0.176 119.787 119.600 0.017 0.000 2.492 237 M HA 0.180 4.660 4.480 -0.001 0.000 0.255 237 M C 0.073 176.417 176.300 0.073 0.000 1.139 237 M CA 1.148 56.473 55.300 0.042 0.000 1.096 237 M CB 0.195 32.789 32.600 -0.010 0.000 1.360 237 M HN 0.046 nan 8.290 nan 0.000 0.480 238 D N 2.431 122.873 120.400 0.070 0.000 2.463 238 D HA 0.193 4.833 4.640 -0.001 0.000 0.224 238 D C 0.190 176.531 176.300 0.067 0.000 1.174 238 D CA 0.243 54.279 54.000 0.061 0.000 0.829 238 D CB 0.593 41.419 40.800 0.044 0.000 0.993 238 D HN 0.629 nan 8.370 nan 0.000 0.497 239 Q N -1.051 118.811 119.800 0.104 0.000 2.814 239 Q HA 0.338 4.678 4.340 -0.001 0.000 0.322 239 Q C -0.816 175.247 176.000 0.104 0.000 0.888 239 Q CA -0.883 54.973 55.803 0.088 0.000 0.768 239 Q CB 1.329 30.117 28.738 0.083 0.000 1.443 239 Q HN -0.265 nan 8.270 nan 0.000 0.497 240 E N 0.634 120.853 120.200 0.033 0.000 2.349 240 E HA 0.559 4.909 4.350 -0.001 0.000 0.262 240 E C -0.530 176.092 176.600 0.036 0.000 1.088 240 E CA -0.038 56.310 56.400 -0.088 0.000 0.899 240 E CB 0.708 30.353 29.700 -0.093 0.000 1.044 240 E HN 0.485 nan 8.360 nan 0.000 0.420 241 F N -2.413 117.562 119.950 0.041 0.000 2.745 241 F HA 0.629 5.156 4.527 -0.000 0.000 0.316 241 F C -0.724 175.114 175.800 0.064 0.000 1.155 241 F CA -1.175 56.854 58.000 0.049 0.000 0.937 241 F CB 1.101 40.130 39.000 0.049 0.000 1.361 241 F HN 0.252 nan 8.300 nan 0.000 0.472 242 T N -0.959 113.861 114.554 0.444 0.000 2.893 242 T HA 0.600 4.950 4.350 -0.001 0.000 0.293 242 T C -2.040 172.901 174.700 0.403 0.000 1.027 242 T CA -0.547 61.753 62.100 0.334 0.000 0.988 242 T CB 1.764 70.723 68.868 0.151 0.000 1.043 242 T HN 1.037 nan 8.240 nan 0.000 0.461 243 Y N 2.096 122.539 120.300 0.238 0.000 2.364 243 Y HA 0.655 5.205 4.550 -0.001 0.000 0.340 243 Y C -0.220 175.742 175.900 0.103 0.000 0.975 243 Y CA -1.666 56.524 58.100 0.150 0.000 1.089 243 Y CB 1.561 40.112 38.460 0.153 0.000 1.192 243 Y HN 0.862 nan 8.280 nan 0.000 0.454 244 R N 5.409 125.579 120.500 -0.550 0.000 2.295 244 R HA 0.476 4.815 4.340 -0.001 0.000 0.324 244 R C -1.166 174.576 176.300 -0.930 0.000 0.968 244 R CA -0.802 54.980 56.100 -0.531 0.000 0.837 244 R CB 1.045 31.213 30.300 -0.219 0.000 1.133 244 R HN 0.673 nan 8.270 nan 0.000 0.450 245 V N 5.730 125.205 119.914 -0.732 0.000 2.479 245 V HA -0.109 4.011 4.120 -0.001 0.000 0.284 245 V C 0.881 176.840 176.094 -0.226 0.000 0.981 245 V CA 0.671 62.705 62.300 -0.444 0.000 1.139 245 V CB -0.221 31.516 31.823 -0.144 0.000 0.947 245 V HN 0.657 nan 8.190 nan 0.000 0.468 246 K N 5.235 125.548 120.400 -0.145 0.000 2.489 246 K HA -0.033 4.287 4.320 -0.001 0.000 0.278 246 K C 0.615 177.159 176.600 -0.094 0.000 1.000 246 K CA -0.229 55.982 56.287 -0.127 0.000 1.012 246 K CB 0.242 32.583 32.500 -0.265 0.000 0.903 246 K HN 0.698 nan 8.250 nan 0.000 0.485 247 N N 2.968 121.627 118.700 -0.068 0.000 2.479 247 N HA 0.087 4.827 4.740 -0.001 0.000 0.257 247 N C -0.779 174.712 175.510 -0.031 0.000 1.232 247 N CA 0.284 53.312 53.050 -0.037 0.000 0.920 247 N CB 0.465 38.938 38.487 -0.024 0.000 1.105 247 N HN 0.769 nan 8.380 nan 0.000 0.444 248 R N 0.213 120.708 120.500 -0.009 0.000 2.774 248 R HA 0.293 4.632 4.340 -0.001 0.000 0.279 248 R C -1.289 175.027 176.300 0.026 0.000 1.022 248 R CA -0.838 55.266 56.100 0.008 0.000 0.855 248 R CB 0.339 30.644 30.300 0.009 0.000 1.279 248 R HN 0.212 nan 8.270 nan 0.000 0.485 249 E N 1.327 121.552 120.200 0.042 0.000 2.373 249 E HA 0.045 4.395 4.350 -0.001 0.000 0.267 249 E C -0.851 175.795 176.600 0.076 0.000 1.032 249 E CA -0.106 56.329 56.400 0.058 0.000 0.889 249 E CB 0.923 30.669 29.700 0.077 0.000 0.984 249 E HN 0.417 nan 8.360 nan 0.000 0.425 250 Q N 2.081 121.929 119.800 0.079 0.000 2.274 250 Q HA 0.269 4.608 4.340 -0.001 0.000 0.280 250 Q C -1.035 175.059 176.000 0.157 0.000 1.047 250 Q CA 0.050 55.908 55.803 0.092 0.000 0.907 250 Q CB 0.673 29.454 28.738 0.072 0.000 1.171 250 Q HN 0.521 nan 8.270 nan 0.000 0.381 251 A N 4.709 127.604 122.820 0.125 0.000 2.407 251 A HA 0.506 4.825 4.320 -0.001 0.000 0.248 251 A C -0.987 176.707 177.584 0.184 0.000 1.082 251 A CA 0.053 52.158 52.037 0.114 0.000 0.785 251 A CB -0.044 18.983 19.000 0.045 0.000 1.020 251 A HN 0.856 nan 8.150 nan 0.000 0.489 252 Y N -0.385 119.925 120.300 0.016 0.000 2.705 252 Y HA 0.796 5.346 4.550 -0.001 0.000 0.332 252 Y C -0.598 175.310 175.900 0.012 0.000 1.221 252 Y CA -1.372 56.736 58.100 0.013 0.000 1.059 252 Y CB 1.046 39.513 38.460 0.011 0.000 1.298 252 Y HN 0.919 nan 8.280 nan 0.000 0.459 253 R N 1.268 121.744 120.500 -0.039 0.000 2.774 253 R HA 0.739 5.078 4.340 -0.001 0.000 0.272 253 R C -1.860 174.496 176.300 0.094 0.000 1.000 253 R CA -0.984 55.049 56.100 -0.111 0.000 0.906 253 R CB 2.157 32.420 30.300 -0.062 0.000 1.227 253 R HN 0.791 nan 8.270 nan 0.000 0.468 254 I N 2.457 123.060 120.570 0.056 0.000 2.337 254 I HA 0.068 4.237 4.170 -0.001 0.000 0.291 254 I C 0.333 176.485 176.117 0.059 0.000 1.046 254 I CA -0.625 60.736 61.300 0.102 0.000 1.324 254 I CB 0.981 39.032 38.000 0.086 0.000 1.409 254 I HN 0.596 nan 8.210 nan 0.000 0.494 255 N N 7.188 125.925 118.700 0.063 0.000 2.447 255 N HA -0.039 4.701 4.740 -0.001 0.000 0.263 255 N C 0.803 176.331 175.510 0.030 0.000 1.226 255 N CA 0.472 53.546 53.050 0.040 0.000 0.906 255 N CB 0.924 39.434 38.487 0.038 0.000 1.060 255 N HN 0.577 nan 8.380 nan 0.000 0.468 256 K N 3.593 124.005 120.400 0.021 0.000 2.032 256 K HA -0.179 4.141 4.320 -0.001 0.000 0.209 256 K C 1.595 178.205 176.600 0.015 0.000 1.048 256 K CA 1.655 57.952 56.287 0.016 0.000 0.927 256 K CB 0.134 32.640 32.500 0.011 0.000 0.712 256 K HN 0.608 nan 8.250 nan 0.000 0.441 257 K N 0.581 120.989 120.400 0.015 0.000 1.967 257 K HA -0.100 4.219 4.320 -0.001 0.000 0.212 257 K C 2.411 179.020 176.600 0.014 0.000 1.044 257 K CA 1.872 58.167 56.287 0.013 0.000 0.942 257 K CB -0.366 32.141 32.500 0.011 0.000 0.726 257 K HN 0.128 nan 8.250 nan 0.000 0.440 258 S N -0.109 115.601 115.700 0.016 0.000 2.453 258 S HA 0.038 4.508 4.470 -0.001 0.000 0.231 258 S C 1.668 176.280 174.600 0.019 0.000 1.005 258 S CA 0.664 58.873 58.200 0.016 0.000 0.949 258 S CB -0.237 62.972 63.200 0.016 0.000 0.774 258 S HN 0.587 nan 8.310 nan 0.000 0.510 259 G N 0.801 109.616 108.800 0.025 0.000 2.162 259 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 259 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 259 G C -0.040 174.882 174.900 0.037 0.000 0.976 259 G CA 0.538 45.657 45.100 0.031 0.000 0.655 259 G HN 0.552 nan 8.290 nan 0.000 0.533 260 L N 0.121 121.365 121.223 0.035 0.000 2.399 260 L HA 0.442 4.782 4.340 -0.001 0.000 0.265 260 L C 0.166 177.070 176.870 0.057 0.000 1.089 260 L CA -1.208 53.651 54.840 0.031 0.000 0.802 260 L CB 0.701 42.771 42.059 0.018 0.000 1.180 260 L HN -0.009 nan 8.230 nan 0.000 0.454 261 N N 1.806 120.532 118.700 0.043 0.000 2.472 261 N HA 0.175 4.915 4.740 -0.001 0.000 0.277 261 N C -0.800 174.763 175.510 0.089 0.000 1.081 261 N CA -0.295 52.812 53.050 0.095 0.000 0.973 261 N CB 0.966 39.400 38.487 -0.089 0.000 1.105 261 N HN 0.507 nan 8.380 nan 0.000 0.470 262 E N 0.278 120.572 120.200 0.158 0.000 2.191 262 E HA 0.341 4.691 4.350 -0.001 0.000 0.263 262 E C -0.917 175.775 176.600 0.153 0.000 0.881 262 E CA -0.784 55.682 56.400 0.111 0.000 0.757 262 E CB 1.551 31.296 29.700 0.074 0.000 1.147 262 E HN 0.337 nan 8.360 nan 0.000 0.414 263 E N 3.131 123.403 120.200 0.120 0.000 2.398 263 E HA 0.286 4.635 4.350 -0.001 0.000 0.263 263 E C 0.196 176.850 176.600 0.090 0.000 1.046 263 E CA -0.039 56.440 56.400 0.131 0.000 0.908 263 E CB 0.840 30.591 29.700 0.086 0.000 0.963 263 E HN 0.532 nan 8.360 nan 0.000 0.431 264 I N -1.495 119.125 120.570 0.083 0.000 3.174 264 I HA 0.403 4.573 4.170 -0.001 0.000 0.313 264 I C -0.738 175.407 176.117 0.047 0.000 1.155 264 I CA -1.412 59.918 61.300 0.051 0.000 0.977 264 I CB 1.792 39.811 38.000 0.033 0.000 1.248 264 I HN 0.212 nan 8.210 nan 0.000 0.453 265 N N 2.417 121.139 118.700 0.037 0.000 2.492 265 N HA 0.149 4.888 4.740 -0.001 0.000 0.262 265 N C -0.657 174.878 175.510 0.040 0.000 1.202 265 N CA -0.169 52.904 53.050 0.038 0.000 0.926 265 N CB 0.186 38.693 38.487 0.033 0.000 1.078 265 N HN 0.499 nan 8.380 nan 0.000 0.454 266 N N 0.516 119.245 118.700 0.048 0.000 2.513 266 N HA 0.270 5.010 4.740 -0.001 0.000 0.274 266 N C -0.434 175.112 175.510 0.060 0.000 1.189 266 N CA 0.204 53.287 53.050 0.055 0.000 0.975 266 N CB 1.103 39.627 38.487 0.062 0.000 1.157 266 N HN 0.583 nan 8.380 nan 0.000 0.465 267 T N -1.999 112.596 114.554 0.068 0.000 2.900 267 T HA 0.418 4.767 4.350 -0.001 0.000 0.303 267 T C -1.245 173.512 174.700 0.095 0.000 1.142 267 T CA -0.965 61.176 62.100 0.070 0.000 1.007 267 T CB 2.284 71.177 68.868 0.042 0.000 1.156 267 T HN 0.133 nan 8.240 nan 0.000 0.490 268 D N 0.947 121.408 120.400 0.102 0.000 2.498 268 D HA 0.582 5.222 4.640 -0.001 0.000 0.247 268 D C -1.339 174.976 176.300 0.025 0.000 1.070 268 D CA -0.491 53.571 54.000 0.103 0.000 0.842 268 D CB 2.062 42.991 40.800 0.214 0.000 1.361 268 D HN 0.561 nan 8.370 nan 0.000 0.484 269 L N 3.792 124.976 121.223 -0.065 0.000 2.316 269 L HA 0.537 4.877 4.340 -0.001 0.000 0.280 269 L C -1.289 175.497 176.870 -0.141 0.000 1.006 269 L CA -0.352 54.440 54.840 -0.080 0.000 0.836 269 L CB 0.858 42.857 42.059 -0.100 0.000 1.221 269 L HN 0.360 nan 8.230 nan 0.000 0.418 270 I N 4.600 125.125 120.570 -0.075 0.000 2.321 270 I HA 0.423 4.592 4.170 -0.001 0.000 0.291 270 I C -0.167 175.852 176.117 -0.164 0.000 0.998 270 I CA -0.308 60.937 61.300 -0.091 0.000 1.227 270 I CB 1.477 39.535 38.000 0.098 0.000 1.368 270 I HN 0.766 nan 8.210 nan 0.000 0.466 271 S N 5.181 120.746 115.700 -0.225 0.000 2.532 271 S HA 0.647 5.117 4.470 -0.001 0.000 0.299 271 S C -0.805 173.639 174.600 -0.261 0.000 1.105 271 S CA -0.932 57.086 58.200 -0.303 0.000 1.018 271 S CB 2.266 65.311 63.200 -0.258 0.000 1.021 271 S HN 0.567 nan 8.310 nan 0.000 0.483 272 E N 0.965 120.983 120.200 -0.303 0.000 2.336 272 E HA 0.523 4.872 4.350 -0.001 0.000 0.267 272 E C -1.269 175.177 176.600 -0.257 0.000 0.906 272 E CA -0.995 55.267 56.400 -0.230 0.000 0.781 272 E CB 2.458 32.128 29.700 -0.051 0.000 1.261 272 E HN 0.664 nan 8.360 nan 0.000 0.436 273 K N 1.964 122.177 120.400 -0.312 0.000 2.471 273 K HA 0.407 4.726 4.320 -0.001 0.000 0.252 273 K C -1.950 174.445 176.600 -0.342 0.000 0.938 273 K CA -0.487 55.633 56.287 -0.277 0.000 0.796 273 K CB 1.004 33.334 32.500 -0.284 0.000 1.161 273 K HN 0.431 nan 8.250 nan 0.000 0.425 274 Y N 1.877 122.096 120.300 -0.135 0.000 2.499 274 Y HA 0.330 4.880 4.550 -0.000 0.000 0.347 274 Y C -0.846 175.015 175.900 -0.066 0.000 0.987 274 Y CA -0.725 57.369 58.100 -0.009 0.000 1.044 274 Y CB 1.565 40.176 38.460 0.252 0.000 1.245 274 Y HN 0.431 nan 8.280 nan 0.000 0.461 275 Y N 2.185 122.678 120.300 0.323 0.000 2.316 275 Y HA 0.495 5.045 4.550 -0.001 0.000 0.331 275 Y C 0.276 176.324 175.900 0.246 0.000 1.083 275 Y CA -0.740 57.490 58.100 0.217 0.000 1.206 275 Y CB 1.084 39.675 38.460 0.217 0.000 1.195 275 Y HN 0.377 nan 8.280 nan 0.000 0.497 276 V N 2.545 122.605 119.914 0.243 0.000 2.919 276 V HA 0.765 4.885 4.120 -0.001 0.000 0.316 276 V C -1.396 174.805 176.094 0.178 0.000 1.077 276 V CA -1.146 61.258 62.300 0.172 0.000 0.977 276 V CB 2.053 33.854 31.823 -0.037 0.000 1.039 276 V HN 0.605 nan 8.190 nan 0.000 0.441 277 L N 1.920 123.287 121.223 0.241 0.000 2.410 277 L HA 0.581 4.920 4.340 -0.001 0.000 0.270 277 L C -0.193 176.681 176.870 0.007 0.000 0.983 277 L CA -0.543 54.365 54.840 0.112 0.000 0.822 277 L CB 1.827 43.903 42.059 0.028 0.000 1.285 277 L HN 0.961 nan 8.230 nan 0.000 0.409 278 K N 4.660 124.871 120.400 -0.314 0.000 2.368 278 K HA 0.180 4.499 4.320 -0.001 0.000 0.282 278 K C -0.281 176.132 176.600 -0.313 0.000 1.035 278 K CA -0.463 55.362 56.287 -0.771 0.000 0.973 278 K CB 0.572 32.611 32.500 -0.767 0.000 0.957 278 K HN 0.496 nan 8.250 nan 0.000 0.474 279 K N 2.071 122.325 120.400 -0.244 0.000 2.559 279 K HA -0.088 4.231 4.320 -0.001 0.000 0.279 279 K C 0.643 177.183 176.600 -0.099 0.000 0.967 279 K CA 1.311 57.529 56.287 -0.115 0.000 1.000 279 K CB 0.073 32.523 32.500 -0.083 0.000 0.890 279 K HN 1.009 nan 8.250 nan 0.000 0.501 280 G N 2.179 110.945 108.800 -0.057 0.000 2.305 280 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.287 280 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.287 280 G C -0.256 174.611 174.900 -0.055 0.000 1.036 280 G CA 0.654 45.727 45.100 -0.046 0.000 0.887 280 G HN 0.637 nan 8.290 nan 0.000 0.505 281 E N -1.245 118.919 120.200 -0.060 0.000 2.429 281 E HA 0.588 4.937 4.350 -0.001 0.000 0.276 281 E C -0.620 175.945 176.600 -0.059 0.000 0.953 281 E CA -1.233 55.127 56.400 -0.066 0.000 0.787 281 E CB 1.417 31.062 29.700 -0.092 0.000 1.307 281 E HN 0.237 nan 8.360 nan 0.000 0.458 282 K N 0.301 120.662 120.400 -0.066 0.000 2.318 282 K HA 0.521 4.841 4.320 -0.001 0.000 0.249 282 K C -2.540 173.985 176.600 -0.125 0.000 0.942 282 K CA -1.745 54.499 56.287 -0.072 0.000 0.808 282 K CB 0.041 32.515 32.500 -0.042 0.000 1.189 282 K HN 0.164 nan 8.250 nan 0.000 0.428 283 P HA 0.000 nan 4.420 nan 0.000 0.216 283 P CA 0.000 62.931 63.100 -0.281 0.000 0.800 283 P CB 0.000 31.429 31.700 -0.452 0.000 0.726