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 3jqo_1_f DATA FIRST_RESID 161 DATA SEQUENCE AADKKRITQK LKQTAFAGAK NYQYVXSEQP EXRSIQPVHV WDNYRFTRFE DATA SEQUENCE FPANAELPQV YXISASGKET LPNSHVVGEN RNIIEVETVA KEWRIRLGDK DATA SEQUENCE VVGVRNNNFA PGRGAVATGT ASPDVRRVQI 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 161 A HA 0.000 nan 4.320 nan 0.000 0.244 161 A C 0.000 177.585 177.584 0.002 0.000 1.274 161 A CA 0.000 52.038 52.037 0.002 0.000 0.836 161 A CB 0.000 19.001 19.000 0.002 0.000 0.831 162 A N -0.032 122.789 122.820 0.002 0.000 1.970 162 A HA 0.117 4.438 4.320 0.001 0.000 0.216 162 A C 1.287 178.872 177.584 0.003 0.000 1.170 162 A CA 2.256 54.295 52.037 0.002 0.000 0.645 162 A CB -0.663 18.339 19.000 0.002 0.000 0.816 162 A HN 1.033 nan 8.150 nan 0.000 0.447 163 D N -0.325 120.077 120.400 0.003 0.000 2.234 163 D HA -0.078 4.563 4.640 0.001 0.000 0.205 163 D C 1.623 177.925 176.300 0.003 0.000 0.962 163 D CA 1.215 55.217 54.000 0.003 0.000 0.855 163 D CB -0.239 40.562 40.800 0.003 0.000 0.951 163 D HN 0.286 nan 8.370 nan 0.000 0.500 164 K N 0.575 120.976 120.400 0.003 0.000 2.062 164 K HA 0.043 4.364 4.320 0.001 0.000 0.205 164 K C 1.969 178.571 176.600 0.003 0.000 1.051 164 K CA 0.915 57.204 56.287 0.003 0.000 0.941 164 K CB -0.049 32.452 32.500 0.003 0.000 0.719 164 K HN -0.008 nan 8.250 nan 0.000 0.440 165 K N 0.044 120.445 120.400 0.003 0.000 2.152 165 K HA -0.141 4.180 4.320 0.001 0.000 0.206 165 K C 2.132 178.734 176.600 0.003 0.000 1.048 165 K CA 1.413 57.702 56.287 0.003 0.000 0.933 165 K CB -0.003 32.499 32.500 0.002 0.000 0.721 165 K HN 0.012 nan 8.250 nan 0.000 0.447 166 R N 0.583 121.086 120.500 0.004 0.000 2.075 166 R HA -0.008 4.332 4.340 0.001 0.000 0.226 166 R C 2.306 178.609 176.300 0.005 0.000 1.114 166 R CA 1.111 57.213 56.100 0.004 0.000 0.972 166 R CB -0.187 30.116 30.300 0.004 0.000 0.869 166 R HN 0.300 nan 8.270 nan 0.000 0.437 167 I N 0.407 120.980 120.570 0.005 0.000 2.142 167 I HA -0.233 3.938 4.170 0.001 0.000 0.240 167 I C 1.265 177.386 176.117 0.006 0.000 1.078 167 I CA 1.862 63.165 61.300 0.006 0.000 1.343 167 I CB -0.411 37.592 38.000 0.005 0.000 1.046 167 I HN 0.197 nan 8.210 nan 0.000 0.405 168 T N 1.324 115.880 114.554 0.005 0.000 2.720 168 T HA -0.210 4.141 4.350 0.001 0.000 0.268 168 T C 1.914 176.617 174.700 0.005 0.000 1.037 168 T CA 1.454 63.556 62.100 0.004 0.000 1.144 168 T CB -0.233 68.637 68.868 0.003 0.000 0.864 168 T HN 0.441 nan 8.240 nan 0.000 0.444 169 Q N 0.784 120.587 119.800 0.004 0.000 2.096 169 Q HA -0.093 4.248 4.340 0.001 0.000 0.204 169 Q C 2.394 178.398 176.000 0.007 0.000 0.982 169 Q CA 1.428 57.234 55.803 0.004 0.000 0.850 169 Q CB -0.181 28.559 28.738 0.003 0.000 0.901 169 Q HN 0.524 nan 8.270 nan 0.000 0.422 170 K N 0.449 120.854 120.400 0.009 0.000 2.001 170 K HA -0.082 4.239 4.320 0.001 0.000 0.208 170 K C 2.266 178.875 176.600 0.015 0.000 1.048 170 K CA 0.671 56.965 56.287 0.013 0.000 0.932 170 K CB -0.276 32.231 32.500 0.012 0.000 0.715 170 K HN 0.116 nan 8.250 nan 0.000 0.437 171 L N 1.512 122.743 121.223 0.012 0.000 2.021 171 L HA -0.320 4.021 4.340 0.001 0.000 0.215 171 L C 2.584 179.463 176.870 0.014 0.000 1.074 171 L CA 1.665 56.513 54.840 0.012 0.000 0.760 171 L CB -0.204 41.860 42.059 0.008 0.000 0.889 171 L HN 0.181 nan 8.230 nan 0.000 0.433 172 K N -0.547 119.860 120.400 0.011 0.000 2.031 172 K HA -0.250 4.071 4.320 0.001 0.000 0.205 172 K C 2.068 178.681 176.600 0.021 0.000 1.049 172 K CA 1.381 57.674 56.287 0.011 0.000 0.939 172 K CB -0.095 32.409 32.500 0.007 0.000 0.717 172 K HN 0.214 nan 8.250 nan 0.000 0.438 173 Q N 0.112 119.924 119.800 0.020 0.000 2.528 173 Q HA -0.090 4.251 4.340 0.001 0.000 0.217 173 Q C -0.459 175.569 176.000 0.047 0.000 0.988 173 Q CA 1.335 57.154 55.803 0.028 0.000 0.900 173 Q CB 0.100 28.851 28.738 0.021 0.000 0.947 173 Q HN 0.209 nan 8.270 nan 0.000 0.502 174 T N -0.085 114.495 114.554 0.044 0.000 3.375 174 T HA 0.657 5.007 4.350 0.001 0.000 0.363 174 T C -0.891 173.838 174.700 0.049 0.000 1.837 174 T CA -0.073 62.061 62.100 0.058 0.000 1.445 174 T CB 1.026 69.926 68.868 0.054 0.000 1.089 174 T HN 0.102 nan 8.240 nan 0.000 0.722 175 A N 1.865 124.720 122.820 0.058 0.000 2.611 175 A HA 0.613 4.933 4.320 0.001 0.000 0.282 175 A C -0.721 176.922 177.584 0.099 0.000 1.114 175 A CA -0.646 51.420 52.037 0.048 0.000 0.800 175 A CB 0.527 19.517 19.000 -0.016 0.000 1.325 175 A HN 0.569 nan 8.150 nan 0.000 0.411 176 F N 2.841 122.771 119.950 -0.033 0.000 2.837 176 F HA 0.599 5.126 4.527 0.001 0.000 0.298 176 F C 0.770 176.548 175.800 -0.036 0.000 1.161 176 F CA -0.677 57.292 58.000 -0.052 0.000 1.353 176 F CB -0.163 38.828 39.000 -0.015 0.000 0.951 176 F HN 0.671 nan 8.300 nan 0.000 0.508 177 A N 0.711 123.483 122.820 -0.081 0.000 2.445 177 A HA 0.636 4.957 4.320 0.001 0.000 0.242 177 A C 0.767 178.244 177.584 -0.180 0.000 1.075 177 A CA 0.723 52.698 52.037 -0.103 0.000 0.777 177 A CB -0.479 18.490 19.000 -0.051 0.000 1.013 177 A HN 1.214 nan 8.150 nan 0.000 0.493 178 G N -1.016 107.701 108.800 -0.138 0.000 2.357 178 G HA2 0.530 4.491 3.960 0.001 0.000 0.643 178 G HA3 0.530 4.491 3.960 0.001 0.000 0.643 178 G C -0.095 174.759 174.900 -0.076 0.000 1.358 178 G CA -0.222 44.818 45.100 -0.101 0.000 0.986 178 G HN 2.220 nan 8.290 nan 0.000 0.620 179 A N 0.648 123.459 122.820 -0.015 0.000 2.598 179 A HA 0.442 4.762 4.320 0.001 0.000 0.239 179 A C 0.675 178.300 177.584 0.068 0.000 1.032 179 A CA 0.829 52.893 52.037 0.045 0.000 0.760 179 A CB 0.041 19.073 19.000 0.053 0.000 0.946 179 A HN 0.673 nan 8.150 nan 0.000 0.512 180 K N 1.542 121.931 120.400 -0.020 0.000 2.156 180 K HA 0.385 4.706 4.320 0.001 0.000 0.250 180 K C -0.605 175.797 176.600 -0.330 0.000 0.955 180 K CA -0.735 55.410 56.287 -0.236 0.000 0.855 180 K CB 1.585 33.904 32.500 -0.302 0.000 1.101 180 K HN 0.784 nan 8.250 nan 0.000 0.434 181 N N 0.902 119.313 118.700 -0.482 0.000 2.354 181 N HA 0.231 4.972 4.740 0.001 0.000 0.287 181 N C -1.053 174.308 175.510 -0.248 0.000 1.016 181 N CA -0.282 52.564 53.050 -0.341 0.000 0.871 181 N CB 0.646 38.894 38.487 -0.398 0.000 1.299 181 N HN 0.479 nan 8.380 nan 0.000 0.482 182 Y N 0.571 120.993 120.300 0.203 0.000 2.557 182 Y HA 0.295 4.846 4.550 0.001 0.000 0.247 182 Y C 0.280 176.329 175.900 0.249 0.000 1.164 182 Y CA -0.411 57.843 58.100 0.257 0.000 1.218 182 Y CB 0.576 39.098 38.460 0.105 0.000 1.210 182 Y HN 0.444 nan 8.280 nan 0.000 0.529 183 Q N 1.298 121.226 119.800 0.213 0.000 3.159 183 Q HA 0.108 4.449 4.340 0.001 0.000 0.280 183 Q C -1.382 174.571 176.000 -0.079 0.000 1.403 183 Q CA 0.083 55.928 55.803 0.070 0.000 0.957 183 Q CB -0.274 28.466 28.738 0.004 0.000 1.729 183 Q HN 0.397 nan 8.270 nan 0.000 0.551 184 Y N -0.412 119.944 120.300 0.093 0.000 2.393 184 Y HA 0.410 4.961 4.550 0.001 0.000 0.341 184 Y C 0.353 176.292 175.900 0.065 0.000 0.988 184 Y CA -0.982 57.162 58.100 0.073 0.000 1.078 184 Y CB 1.390 39.871 38.460 0.034 0.000 1.203 184 Y HN 0.139 nan 8.280 nan 0.000 0.453 188 E N 1.328 121.558 120.200 0.049 0.000 2.207 188 E HA 0.409 4.759 4.350 0.001 0.000 0.250 188 E C -1.319 175.302 176.600 0.035 0.000 0.890 188 E CA -0.223 56.201 56.400 0.040 0.000 0.749 188 E CB 1.517 31.237 29.700 0.033 0.000 1.193 188 E HN 0.690 nan 8.360 nan 0.000 0.423 189 Q N 3.961 123.783 119.800 0.036 0.000 2.321 189 Q HA 0.335 4.676 4.340 0.001 0.000 0.270 189 Q C -1.821 174.196 176.000 0.027 0.000 1.032 189 Q CA -1.880 53.941 55.803 0.030 0.000 0.784 189 Q CB 2.243 30.999 28.738 0.031 0.000 1.264 189 Q HN 0.147 nan 8.270 nan 0.000 0.448 190 P HA -0.201 nan 4.420 nan 0.000 0.215 190 P C -0.482 176.830 177.300 0.020 0.000 1.153 190 P CA 1.166 64.278 63.100 0.019 0.000 0.853 190 P CB 0.305 32.014 31.700 0.015 0.000 0.788 194 S N 1.698 117.422 115.700 0.041 0.000 2.507 194 S HA -0.051 4.419 4.470 0.001 0.000 0.235 194 S C 1.684 176.314 174.600 0.049 0.000 0.988 194 S CA 1.201 59.423 58.200 0.037 0.000 0.944 194 S CB -0.441 62.770 63.200 0.019 0.000 0.762 194 S HN 0.535 nan 8.310 nan 0.000 0.526 195 I N -3.033 117.581 120.570 0.074 0.000 4.338 195 I HA 0.385 4.555 4.170 0.001 0.000 0.329 195 I C 0.021 176.283 176.117 0.242 0.000 1.378 195 I CA -0.775 60.587 61.300 0.103 0.000 1.170 195 I CB -0.007 38.018 38.000 0.041 0.000 1.206 195 I HN -0.023 nan 8.210 nan 0.000 0.432 196 Q N 3.891 123.806 119.800 0.191 0.000 2.395 196 Q HA 0.287 4.627 4.340 0.001 0.000 0.271 196 Q C -2.155 173.955 176.000 0.183 0.000 1.026 196 Q CA -1.388 54.521 55.803 0.176 0.000 0.900 196 Q CB 0.516 29.305 28.738 0.084 0.000 1.266 196 Q HN 0.231 nan 8.270 nan 0.000 0.430 197 P HA 0.077 nan 4.420 nan 0.000 0.281 197 P C -0.185 176.955 177.300 -0.267 0.000 1.264 197 P CA -0.300 62.562 63.100 -0.396 0.000 0.824 197 P CB 1.168 32.551 31.700 -0.527 0.000 1.092 198 V N 0.540 120.249 119.914 -0.341 0.000 2.500 198 V HA 0.022 4.143 4.120 0.001 0.000 0.243 198 V C 0.522 176.229 176.094 -0.646 0.000 1.039 198 V CA 1.454 63.503 62.300 -0.418 0.000 1.053 198 V CB -1.041 30.558 31.823 -0.372 0.000 0.695 198 V HN 0.613 nan 8.190 nan 0.000 0.463 199 H N -2.100 116.852 119.070 -0.197 0.000 2.768 199 H HA 0.722 5.278 4.556 0.001 0.000 0.371 199 H C -1.196 174.040 175.328 -0.154 0.000 1.151 199 H CA -0.598 55.353 56.048 -0.162 0.000 1.165 199 H CB 2.327 31.928 29.762 -0.268 0.000 1.722 199 H HN -0.050 nan 8.280 nan 0.000 0.543 200 V N 2.470 122.350 119.914 -0.057 0.000 2.638 200 V HA 0.438 4.558 4.120 0.001 0.000 0.306 200 V C -1.251 174.664 176.094 -0.299 0.000 1.052 200 V CA -0.795 61.211 62.300 -0.491 0.000 0.885 200 V CB 1.039 32.242 31.823 -1.034 0.000 0.999 200 V HN 0.933 nan 8.190 nan 0.000 0.424 201 W N 4.024 124.884 121.300 -0.734 0.000 3.059 201 W HA 0.811 5.472 4.660 0.002 0.000 0.329 201 W C -1.867 174.563 176.519 -0.149 0.000 1.246 201 W CA -0.622 56.524 57.345 -0.332 0.000 1.190 201 W CB 1.219 30.657 29.460 -0.036 0.000 1.423 201 W HN 0.653 nan 8.180 nan 0.000 0.571 202 D N 0.143 120.540 120.400 -0.005 0.000 2.610 202 D HA 0.221 4.862 4.640 0.001 0.000 0.271 202 D C -0.983 175.119 176.300 -0.330 0.000 1.174 202 D CA -0.695 53.257 54.000 -0.080 0.000 0.949 202 D CB 1.824 42.624 40.800 -0.000 0.000 1.430 202 D HN 0.419 nan 8.370 nan 0.000 0.467 203 N N -1.581 116.899 118.700 -0.367 0.000 2.220 203 N HA 0.061 4.801 4.740 0.001 0.000 0.195 203 N C -0.267 175.176 175.510 -0.111 0.000 1.123 203 N CA -0.130 52.645 53.050 -0.459 0.000 0.874 203 N CB -0.386 37.881 38.487 -0.365 0.000 0.995 203 N HN 0.490 nan 8.380 nan 0.000 0.498 204 Y N -1.552 118.736 120.300 -0.020 0.000 4.929 204 Y HA -0.366 4.184 4.550 0.001 0.000 0.253 204 Y C 1.634 177.579 175.900 0.075 0.000 0.946 204 Y CA 1.282 59.400 58.100 0.030 0.000 1.905 204 Y CB -1.038 37.401 38.460 -0.034 0.000 1.400 204 Y HN 0.092 nan 8.280 nan 0.000 0.531 205 R N -1.265 119.336 120.500 0.169 0.000 2.191 205 R HA 0.366 4.707 4.340 0.001 0.000 0.187 205 R C 0.122 176.749 176.300 0.545 0.000 1.078 205 R CA 0.267 56.501 56.100 0.224 0.000 1.139 205 R CB 0.455 30.738 30.300 -0.028 0.000 1.120 205 R HN 0.087 nan 8.270 nan 0.000 0.536 206 F N 0.512 120.563 119.950 0.169 0.000 2.523 206 F HA 0.436 4.963 4.527 0.001 0.000 0.329 206 F C -0.155 175.733 175.800 0.146 0.000 1.061 206 F CA -1.087 57.019 58.000 0.177 0.000 0.967 206 F CB 2.468 41.594 39.000 0.209 0.000 1.218 206 F HN -0.164 nan 8.300 nan 0.000 0.480 207 T N 1.795 116.424 114.554 0.125 0.000 2.848 207 T HA 0.405 4.755 4.350 0.001 0.000 0.285 207 T C -0.584 173.841 174.700 -0.459 0.000 0.995 207 T CA -0.780 61.215 62.100 -0.174 0.000 0.970 207 T CB 1.618 70.329 68.868 -0.262 0.000 0.976 207 T HN 0.421 nan 8.240 nan 0.000 0.441 208 R N 1.623 121.636 120.500 -0.812 0.000 2.346 208 R HA 0.551 4.892 4.340 0.001 0.000 0.311 208 R C -1.170 174.642 176.300 -0.814 0.000 0.983 208 R CA -0.611 54.943 56.100 -0.910 0.000 0.880 208 R CB 1.041 30.373 30.300 -1.613 0.000 1.100 208 R HN 0.450 nan 8.270 nan 0.000 0.453 209 F N 1.389 121.048 119.950 -0.484 0.000 2.402 209 F HA 0.251 4.778 4.527 0.001 0.000 0.355 209 F C 0.415 175.990 175.800 -0.374 0.000 1.123 209 F CA -0.615 57.135 58.000 -0.417 0.000 1.021 209 F CB 1.538 40.350 39.000 -0.312 0.000 1.160 209 F HN 0.390 nan 8.300 nan 0.000 0.451 210 E N 4.172 124.211 120.200 -0.269 0.000 2.151 210 E HA 0.507 4.858 4.350 0.001 0.000 0.275 210 E C -1.493 174.816 176.600 -0.486 0.000 0.936 210 E CA -0.427 55.886 56.400 -0.145 0.000 0.777 210 E CB 0.953 30.774 29.700 0.201 0.000 1.108 210 E HN 0.394 nan 8.360 nan 0.000 0.401 211 F N 3.671 123.657 119.950 0.061 0.000 2.541 211 F HA 0.451 4.978 4.527 0.001 0.000 0.331 211 F C -1.920 173.891 175.800 0.018 0.000 1.057 211 F CA -2.502 55.514 58.000 0.026 0.000 0.975 211 F CB 0.958 39.966 39.000 0.014 0.000 1.246 211 F HN 0.379 nan 8.300 nan 0.000 0.484 212 P HA 0.008 nan 4.420 nan 0.000 0.265 212 P C 0.131 177.493 177.300 0.103 0.000 1.187 212 P CA 0.409 63.569 63.100 0.100 0.000 0.766 212 P CB 0.643 32.389 31.700 0.076 0.000 0.820 213 A N 4.054 126.917 122.820 0.072 0.000 1.929 213 A HA -0.272 4.049 4.320 0.001 0.000 0.221 213 A C 1.562 179.176 177.584 0.049 0.000 1.211 213 A CA 2.077 54.150 52.037 0.060 0.000 0.657 213 A CB -0.926 18.099 19.000 0.043 0.000 0.827 213 A HN 0.599 nan 8.150 nan 0.000 0.462 214 N N -0.656 118.068 118.700 0.039 0.000 2.214 214 N HA 0.343 5.083 4.740 0.001 0.000 0.214 214 N C 0.127 175.648 175.510 0.019 0.000 1.132 214 N CA 0.651 53.715 53.050 0.024 0.000 0.856 214 N CB 0.256 38.753 38.487 0.017 0.000 1.020 214 N HN 0.504 nan 8.380 nan 0.000 0.509 215 A N 0.909 123.749 122.820 0.034 0.000 2.407 215 A HA 0.140 4.461 4.320 0.001 0.000 0.248 215 A C 0.415 177.982 177.584 -0.028 0.000 1.082 215 A CA -0.246 51.802 52.037 0.019 0.000 0.785 215 A CB 0.415 19.453 19.000 0.064 0.000 1.020 215 A HN 0.225 nan 8.150 nan 0.000 0.489 216 E N 0.816 120.984 120.200 -0.054 0.000 2.452 216 E HA 0.047 4.398 4.350 0.001 0.000 0.261 216 E C -0.639 175.848 176.600 -0.187 0.000 0.987 216 E CA 0.092 56.435 56.400 -0.094 0.000 0.926 216 E CB 0.427 30.079 29.700 -0.081 0.000 0.934 216 E HN 0.479 nan 8.360 nan 0.000 0.452 217 L N 6.094 127.191 121.223 -0.210 0.000 2.369 217 L HA 0.193 4.533 4.340 0.001 0.000 0.279 217 L C -1.459 175.193 176.870 -0.363 0.000 1.108 217 L CA -1.480 53.148 54.840 -0.354 0.000 0.852 217 L CB 0.273 42.189 42.059 -0.238 0.000 1.169 217 L HN 0.409 nan 8.230 nan 0.000 0.452 218 P HA 0.203 nan 4.420 nan 0.000 0.293 218 P C -1.214 175.901 177.300 -0.307 0.000 1.304 218 P CA -0.623 62.274 63.100 -0.339 0.000 0.767 218 P CB 1.194 32.694 31.700 -0.335 0.000 1.247 219 Q N -0.353 119.341 119.800 -0.176 0.000 2.257 219 Q HA 0.527 4.868 4.340 0.001 0.000 0.262 219 Q C -1.204 174.638 176.000 -0.263 0.000 0.997 219 Q CA -0.892 54.791 55.803 -0.200 0.000 0.873 219 Q CB 1.388 30.098 28.738 -0.046 0.000 1.312 219 Q HN 0.337 nan 8.270 nan 0.000 0.450 220 V N 1.919 121.522 119.914 -0.518 0.000 2.680 220 V HA 0.740 4.861 4.120 0.001 0.000 0.309 220 V C -1.644 174.030 176.094 -0.699 0.000 1.052 220 V CA -0.328 61.672 62.300 -0.500 0.000 0.908 220 V CB 1.278 32.651 31.823 -0.750 0.000 1.001 220 V HN 0.825 nan 8.190 nan 0.000 0.431 224 S N 3.706 119.289 115.700 -0.195 0.000 2.608 224 S HA 0.544 5.015 4.470 0.001 0.000 0.261 224 S C 1.602 176.131 174.600 -0.117 0.000 1.314 224 S CA 0.633 58.739 58.200 -0.156 0.000 0.992 224 S CB 1.518 64.664 63.200 -0.091 0.000 0.935 224 S HN 0.783 nan 8.310 nan 0.000 0.564 225 A N 1.810 124.590 122.820 -0.067 0.000 2.084 225 A HA -0.073 4.248 4.320 0.001 0.000 0.221 225 A C 2.319 179.893 177.584 -0.018 0.000 1.161 225 A CA 2.175 54.201 52.037 -0.018 0.000 0.653 225 A CB -1.374 17.644 19.000 0.030 0.000 0.802 225 A HN 1.300 nan 8.150 nan 0.000 0.457 226 S N -2.336 113.347 115.700 -0.027 0.000 2.522 226 S HA 0.335 4.805 4.470 0.001 0.000 0.227 226 S C 1.568 176.153 174.600 -0.026 0.000 0.986 226 S CA 1.140 59.328 58.200 -0.020 0.000 0.929 226 S CB -0.258 62.930 63.200 -0.019 0.000 0.769 226 S HN 1.901 nan 8.310 nan 0.000 0.529 227 G N 0.924 109.699 108.800 -0.041 0.000 2.213 227 G HA2 -0.228 3.733 3.960 0.001 0.000 0.236 227 G HA3 -0.228 3.733 3.960 0.001 0.000 0.236 227 G C -0.032 174.839 174.900 -0.048 0.000 0.991 227 G CA 0.090 45.165 45.100 -0.043 0.000 0.629 227 G HN 0.584 nan 8.290 nan 0.000 0.517 228 K N 0.991 121.362 120.400 -0.048 0.000 2.118 228 K HA 0.449 4.770 4.320 0.001 0.000 0.267 228 K C 0.187 176.753 176.600 -0.057 0.000 0.991 228 K CA -0.635 55.625 56.287 -0.046 0.000 0.916 228 K CB 1.698 34.176 32.500 -0.036 0.000 1.041 228 K HN 0.340 nan 8.250 nan 0.000 0.455 229 E N 1.358 121.528 120.200 -0.051 0.000 2.414 229 E HA 0.004 4.354 4.350 0.001 0.000 0.263 229 E C -0.954 175.636 176.600 -0.017 0.000 1.000 229 E CA 0.505 56.880 56.400 -0.041 0.000 0.914 229 E CB 0.625 30.292 29.700 -0.055 0.000 0.948 229 E HN 0.363 nan 8.360 nan 0.000 0.444 230 T N 4.262 118.832 114.554 0.027 0.000 2.933 230 T HA 0.236 4.587 4.350 0.001 0.000 0.305 230 T C -1.137 173.660 174.700 0.161 0.000 1.092 230 T CA -0.752 61.380 62.100 0.053 0.000 1.008 230 T CB 0.956 69.814 68.868 -0.016 0.000 1.102 230 T HN 0.396 nan 8.240 nan 0.000 0.469 231 L N 6.611 127.943 121.223 0.183 0.000 2.325 231 L HA 0.494 4.835 4.340 0.001 0.000 0.284 231 L C -1.941 174.952 176.870 0.038 0.000 1.089 231 L CA -1.054 53.894 54.840 0.180 0.000 0.836 231 L CB -0.089 42.087 42.059 0.196 0.000 1.184 231 L HN 0.404 nan 8.230 nan 0.000 0.444 232 P HA 0.364 nan 4.420 nan 0.000 0.301 232 P C -1.255 176.022 177.300 -0.039 0.000 1.309 232 P CA -0.706 62.389 63.100 -0.008 0.000 0.782 232 P CB 0.986 32.715 31.700 0.047 0.000 1.282 233 N N -0.519 118.159 118.700 -0.037 0.000 2.443 233 N HA 0.457 5.198 4.740 0.001 0.000 0.295 233 N C -0.414 175.032 175.510 -0.108 0.000 1.076 233 N CA -0.147 52.869 53.050 -0.057 0.000 0.919 233 N CB 1.467 39.935 38.487 -0.031 0.000 1.176 233 N HN 0.556 nan 8.380 nan 0.000 0.487 234 S N -0.191 115.438 115.700 -0.118 0.000 2.567 234 S HA 0.470 4.941 4.470 0.001 0.000 0.270 234 S C -1.356 173.159 174.600 -0.142 0.000 1.152 234 S CA -0.985 57.086 58.200 -0.215 0.000 0.835 234 S CB 2.075 65.122 63.200 -0.255 0.000 1.115 234 S HN 0.659 nan 8.310 nan 0.000 0.459 235 H N -0.608 118.381 119.070 -0.135 0.000 2.894 235 H HA 0.819 5.375 4.556 0.001 0.000 0.368 235 H C -0.473 174.804 175.328 -0.084 0.000 1.181 235 H CA -0.947 55.046 56.048 -0.091 0.000 1.146 235 H CB 1.086 30.807 29.762 -0.067 0.000 1.839 235 H HN 0.915 nan 8.280 nan 0.000 0.557 236 V N 0.190 120.120 119.914 0.027 0.000 2.532 236 V HA 0.640 4.761 4.120 0.001 0.000 0.295 236 V C 0.518 176.646 176.094 0.055 0.000 1.041 236 V CA -0.624 61.667 62.300 -0.014 0.000 0.926 236 V CB 0.746 32.563 31.823 -0.009 0.000 0.992 236 V HN 0.759 nan 8.190 nan 0.000 0.457 237 V N 1.026 120.949 119.914 0.015 0.000 3.046 237 V HA 1.115 5.236 4.120 0.001 0.000 0.316 237 V C 0.327 176.438 176.094 0.028 0.000 1.104 237 V CA -0.179 62.144 62.300 0.038 0.000 1.006 237 V CB 0.966 32.800 31.823 0.019 0.000 1.058 237 V HN 2.701 nan 8.190 nan 0.000 0.440 238 G N 1.132 109.955 108.800 0.038 0.000 2.712 238 G HA2 -0.104 3.856 3.960 0.001 0.000 0.686 238 G HA3 -0.104 3.856 3.960 0.001 0.000 0.686 238 G C -0.080 174.843 174.900 0.039 0.000 1.181 238 G CA 0.111 45.237 45.100 0.043 0.000 0.762 238 G HN 1.081 nan 8.290 nan 0.000 0.641 239 E N 0.311 120.533 120.200 0.037 0.000 2.219 239 E HA -0.175 4.175 4.350 0.001 0.000 0.198 239 E C 1.722 178.340 176.600 0.030 0.000 0.998 239 E CA 1.436 57.854 56.400 0.031 0.000 0.818 239 E CB 0.026 29.744 29.700 0.030 0.000 0.741 239 E HN 0.434 nan 8.360 nan 0.000 0.477 240 N N -0.101 118.621 118.700 0.036 0.000 2.205 240 N HA 0.100 4.841 4.740 0.001 0.000 0.201 240 N C -0.363 175.169 175.510 0.037 0.000 1.128 240 N CA 0.064 53.136 53.050 0.036 0.000 0.867 240 N CB 0.685 39.198 38.487 0.043 0.000 0.996 240 N HN 0.003 nan 8.380 nan 0.000 0.503 241 R N 0.245 120.766 120.500 0.036 0.000 3.641 241 R HA -0.197 4.143 4.340 0.001 0.000 0.286 241 R C -0.107 176.218 176.300 0.042 0.000 1.153 241 R CA 1.104 57.222 56.100 0.029 0.000 0.775 241 R CB -2.439 27.870 30.300 0.015 0.000 1.215 241 R HN 0.622 nan 8.270 nan 0.000 0.474 242 N N -0.700 118.045 118.700 0.074 0.000 2.177 242 N HA 0.224 4.964 4.740 0.001 0.000 0.218 242 N C -0.080 175.552 175.510 0.203 0.000 1.182 242 N CA -0.501 52.630 53.050 0.135 0.000 0.882 242 N CB 0.794 39.363 38.487 0.137 0.000 1.052 242 N HN 0.151 nan 8.380 nan 0.000 0.519 243 I N 1.441 122.080 120.570 0.116 0.000 2.389 243 I HA 0.357 4.528 4.170 0.001 0.000 0.288 243 I C -0.652 175.463 176.117 -0.004 0.000 0.999 243 I CA -0.870 60.474 61.300 0.073 0.000 1.129 243 I CB 2.036 40.035 38.000 -0.002 0.000 1.288 243 I HN 0.044 nan 8.210 nan 0.000 0.444 244 I N 5.924 126.507 120.570 0.021 0.000 2.315 244 I HA 0.227 4.397 4.170 0.001 0.000 0.291 244 I C 0.162 176.141 176.117 -0.230 0.000 1.006 244 I CA -0.256 60.987 61.300 -0.095 0.000 1.265 244 I CB 1.163 39.135 38.000 -0.048 0.000 1.387 244 I HN 0.605 nan 8.210 nan 0.000 0.475 245 E N 6.763 126.703 120.200 -0.433 0.000 2.073 245 E HA 0.357 4.708 4.350 0.001 0.000 0.269 245 E C -1.195 175.037 176.600 -0.613 0.000 0.917 245 E CA -0.611 55.449 56.400 -0.567 0.000 0.757 245 E CB 1.161 30.469 29.700 -0.653 0.000 1.111 245 E HN 0.357 nan 8.360 nan 0.000 0.410 246 V N 4.461 124.143 119.914 -0.387 0.000 2.583 246 V HA 0.045 4.165 4.120 0.001 0.000 0.287 246 V C 0.649 176.467 176.094 -0.460 0.000 1.051 246 V CA -0.165 61.955 62.300 -0.301 0.000 1.010 246 V CB 1.383 33.166 31.823 -0.065 0.000 0.988 246 V HN 0.775 nan 8.190 nan 0.000 0.478 247 E N 2.064 121.947 120.200 -0.528 0.000 2.330 247 E HA 0.224 4.574 4.350 0.001 0.000 0.210 247 E C 0.151 176.595 176.600 -0.261 0.000 1.256 247 E CA 0.101 55.943 56.400 -0.929 0.000 1.346 247 E CB 0.225 29.591 29.700 -0.556 0.000 1.308 247 E HN 0.729 nan 8.360 nan 0.000 0.441 248 T N -1.123 113.454 114.554 0.039 0.000 2.733 248 T HA 0.314 4.665 4.350 0.001 0.000 0.312 248 T C -1.921 173.041 174.700 0.437 0.000 1.590 248 T CA -0.578 61.689 62.100 0.278 0.000 1.005 248 T CB 1.775 70.764 68.868 0.201 0.000 1.528 248 T HN -0.062 nan 8.240 nan 0.000 0.496 249 V N 1.212 121.392 119.914 0.444 0.000 2.876 249 V HA 0.994 5.115 4.120 0.001 0.000 0.312 249 V C -0.943 175.423 176.094 0.453 0.000 1.085 249 V CA 0.115 62.749 62.300 0.555 0.000 0.945 249 V CB 1.560 33.672 31.823 0.482 0.000 1.017 249 V HN 1.310 nan 8.190 nan 0.000 0.428 250 A N 4.185 127.216 122.820 0.352 0.000 2.606 250 A HA 0.646 4.967 4.320 0.001 0.000 0.293 250 A C 0.158 177.321 177.584 -0.702 0.000 1.082 250 A CA -0.101 51.648 52.037 -0.480 0.000 0.685 250 A CB 1.723 20.218 19.000 -0.842 0.000 1.284 250 A HN 0.829 nan 8.150 nan 0.000 0.408 251 K N 0.232 119.837 120.400 -1.325 0.000 2.103 251 K HA -0.043 4.278 4.320 0.001 0.000 0.207 251 K C 0.541 176.997 176.600 -0.241 0.000 1.048 251 K CA 2.403 58.279 56.287 -0.684 0.000 0.930 251 K CB 0.064 32.224 32.500 -0.567 0.000 0.716 251 K HN 0.698 nan 8.250 nan 0.000 0.444 252 E N -1.937 118.046 120.200 -0.361 0.000 2.392 252 E HA 0.319 4.670 4.350 0.001 0.000 0.279 252 E C -1.675 174.720 176.600 -0.341 0.000 0.964 252 E CA -0.841 55.481 56.400 -0.130 0.000 0.777 252 E CB 0.898 30.547 29.700 -0.085 0.000 1.249 252 E HN 0.075 nan 8.360 nan 0.000 0.449 253 W N 1.161 122.535 121.300 0.124 0.000 3.062 253 W HA 0.564 5.224 4.660 0.001 0.000 0.336 253 W C -0.567 176.027 176.519 0.125 0.000 1.224 253 W CA -0.717 56.717 57.345 0.148 0.000 1.159 253 W CB 1.364 31.003 29.460 0.299 0.000 1.454 253 W HN 0.170 nan 8.180 nan 0.000 0.569 254 R N 1.693 122.422 120.500 0.383 0.000 2.628 254 R HA 0.610 4.951 4.340 0.001 0.000 0.288 254 R C -1.199 175.248 176.300 0.244 0.000 0.980 254 R CA -1.000 55.263 56.100 0.271 0.000 0.891 254 R CB 1.910 32.332 30.300 0.204 0.000 1.188 254 R HN 0.528 nan 8.270 nan 0.000 0.450 255 I N 2.893 123.575 120.570 0.188 0.000 2.377 255 I HA 0.487 4.658 4.170 0.001 0.000 0.293 255 I C 0.171 176.368 176.117 0.133 0.000 0.987 255 I CA -0.626 60.751 61.300 0.128 0.000 1.185 255 I CB 1.440 39.541 38.000 0.169 0.000 1.341 255 I HN 0.235 nan 8.210 nan 0.000 0.455 256 R N 5.435 126.012 120.500 0.127 0.000 2.604 256 R HA 0.704 5.045 4.340 0.001 0.000 0.281 256 R C -1.871 174.462 176.300 0.055 0.000 1.020 256 R CA -0.977 55.186 56.100 0.104 0.000 0.899 256 R CB 2.792 33.178 30.300 0.143 0.000 1.205 256 R HN 0.341 nan 8.270 nan 0.000 0.450 257 L N 1.843 123.077 121.223 0.019 0.000 2.516 257 L HA 0.504 4.844 4.340 0.001 0.000 0.267 257 L C 0.411 177.278 176.870 -0.005 0.000 0.957 257 L CA 0.711 55.547 54.840 -0.006 0.000 0.860 257 L CB 1.787 43.821 42.059 -0.041 0.000 1.265 257 L HN 0.860 nan 8.230 nan 0.000 0.403 258 G N 4.012 112.808 108.800 -0.007 0.000 2.622 258 G HA2 -0.342 3.619 3.960 0.001 0.000 0.307 258 G HA3 -0.342 3.619 3.960 0.001 0.000 0.307 258 G C 0.410 175.304 174.900 -0.010 0.000 1.226 258 G CA 0.599 45.692 45.100 -0.010 0.000 0.997 258 G HN 0.630 nan 8.290 nan 0.000 0.551 259 D N 1.856 122.251 120.400 -0.008 0.000 2.340 259 D HA 0.179 4.819 4.640 0.001 0.000 0.217 259 D C 0.892 177.194 176.300 0.002 0.000 1.081 259 D CA 0.357 54.353 54.000 -0.006 0.000 0.842 259 D CB 0.121 40.917 40.800 -0.007 0.000 0.934 259 D HN 0.373 nan 8.370 nan 0.000 0.511 260 K N 0.505 120.909 120.400 0.007 0.000 2.174 260 K HA 0.431 4.752 4.320 0.001 0.000 0.275 260 K C -0.432 176.185 176.600 0.029 0.000 1.015 260 K CA -0.461 55.837 56.287 0.018 0.000 0.933 260 K CB 2.920 35.431 32.500 0.018 0.000 1.025 260 K HN -0.199 nan 8.250 nan 0.000 0.463 261 V N 2.484 122.422 119.914 0.040 0.000 2.888 261 V HA 0.422 4.543 4.120 0.001 0.000 0.309 261 V C -1.597 174.543 176.094 0.077 0.000 1.114 261 V CA -0.738 61.596 62.300 0.058 0.000 0.940 261 V CB 2.330 34.180 31.823 0.044 0.000 1.021 261 V HN 0.468 nan 8.190 nan 0.000 0.426 262 V N 5.161 125.139 119.914 0.107 0.000 2.577 262 V HA 0.696 4.817 4.120 0.001 0.000 0.303 262 V C 0.642 176.829 176.094 0.154 0.000 1.042 262 V CA -0.085 62.289 62.300 0.124 0.000 0.872 262 V CB 1.694 33.602 31.823 0.143 0.000 0.998 262 V HN 1.101 nan 8.190 nan 0.000 0.423 263 G N 3.183 112.068 108.800 0.141 0.000 2.380 263 G HA2 0.523 4.483 3.960 0.001 0.000 0.262 263 G HA3 0.523 4.483 3.960 0.001 0.000 0.262 263 G C -0.810 174.216 174.900 0.210 0.000 1.243 263 G CA -0.162 45.037 45.100 0.165 0.000 0.865 263 G HN 0.567 nan 8.290 nan 0.000 0.513 264 V N 3.067 123.161 119.914 0.300 0.000 2.577 264 V HA 0.541 4.661 4.120 0.001 0.000 0.303 264 V C 0.074 176.418 176.094 0.415 0.000 1.042 264 V CA -0.899 61.613 62.300 0.352 0.000 0.872 264 V CB 1.800 33.876 31.823 0.421 0.000 0.998 264 V HN 0.879 nan 8.190 nan 0.000 0.423 265 R N 3.425 124.123 120.500 0.330 0.000 2.562 265 R HA 0.482 4.822 4.340 0.001 0.000 0.298 265 R C -0.654 175.744 176.300 0.164 0.000 0.961 265 R CA -0.652 55.595 56.100 0.246 0.000 0.881 265 R CB 1.342 31.720 30.300 0.131 0.000 1.159 265 R HN 0.727 nan 8.270 nan 0.000 0.450 266 N N 2.997 121.731 118.700 0.057 0.000 2.420 266 N HA 0.082 4.822 4.740 0.001 0.000 0.249 266 N C -0.625 174.778 175.510 -0.180 0.000 1.033 266 N CA -0.237 52.608 53.050 -0.341 0.000 0.944 266 N CB 0.987 39.386 38.487 -0.147 0.000 1.113 266 N HN 0.568 nan 8.380 nan 0.000 0.502 267 N N 2.383 120.950 118.700 -0.221 0.000 2.449 267 N HA -0.036 4.704 4.740 0.001 0.000 0.191 267 N C -0.430 175.068 175.510 -0.021 0.000 1.161 267 N CA 0.290 53.300 53.050 -0.067 0.000 0.863 267 N CB -0.144 38.324 38.487 -0.032 0.000 0.980 267 N HN 0.560 nan 8.380 nan 0.000 0.458 268 N N 0.076 118.758 118.700 -0.031 0.000 2.651 268 N HA 0.034 4.775 4.740 0.001 0.000 0.277 268 N C -1.591 174.006 175.510 0.144 0.000 1.787 268 N CA -0.473 52.612 53.050 0.059 0.000 0.818 268 N CB -0.336 38.185 38.487 0.057 0.000 1.316 268 N HN -0.110 nan 8.380 nan 0.000 0.503 269 F N 2.257 122.214 119.950 0.011 0.000 2.472 269 F HA 0.564 5.091 4.527 0.001 0.000 0.364 269 F C 0.098 175.959 175.800 0.102 0.000 1.090 269 F CA -0.714 57.322 58.000 0.060 0.000 1.188 269 F CB 0.558 39.585 39.000 0.044 0.000 1.105 269 F HN 0.276 nan 8.300 nan 0.000 0.536 270 A N 8.640 131.280 122.820 -0.300 0.000 3.370 270 A HA 0.411 4.732 4.320 0.001 0.000 0.295 270 A C -2.769 174.609 177.584 -0.343 0.000 1.030 270 A CA -1.230 50.650 52.037 -0.262 0.000 0.883 270 A CB -0.513 18.476 19.000 -0.018 0.000 1.191 270 A HN 0.506 nan 8.150 nan 0.000 0.507 271 P HA 0.323 nan 4.420 nan 0.000 0.269 271 P C 1.080 178.259 177.300 -0.202 0.000 1.209 271 P CA 1.846 64.716 63.100 -0.383 0.000 0.776 271 P CB 1.259 32.703 31.700 -0.426 0.000 0.876 272 G N 1.670 110.406 108.800 -0.106 0.000 2.490 272 G HA2 -0.179 3.782 3.960 0.001 0.000 0.214 272 G HA3 -0.179 3.782 3.960 0.001 0.000 0.214 272 G C 0.125 174.961 174.900 -0.107 0.000 1.151 272 G CA -0.395 44.647 45.100 -0.096 0.000 0.684 272 G HN 0.636 nan 8.290 nan 0.000 0.518 273 R N 1.059 121.473 120.500 -0.143 0.000 2.528 273 R HA 0.588 4.928 4.340 0.001 0.000 0.271 273 R C 1.384 177.605 176.300 -0.131 0.000 1.056 273 R CA -0.088 55.885 56.100 -0.212 0.000 1.117 273 R CB 0.086 30.121 30.300 -0.441 0.000 1.085 273 R HN 1.664 nan 8.270 nan 0.000 0.530 274 G N -0.325 108.383 108.800 -0.153 0.000 2.155 274 G HA2 -0.305 3.656 3.960 0.001 0.000 0.257 274 G HA3 -0.305 3.656 3.960 0.001 0.000 0.257 274 G C 0.348 175.245 174.900 -0.005 0.000 0.983 274 G CA 0.429 45.501 45.100 -0.047 0.000 0.676 274 G HN 0.918 nan 8.290 nan 0.000 0.528 275 A N -0.742 122.067 122.820 -0.017 0.000 2.425 275 A HA 0.710 5.030 4.320 0.001 0.000 0.242 275 A C 0.773 178.341 177.584 -0.026 0.000 1.077 275 A CA 0.571 52.603 52.037 -0.008 0.000 0.781 275 A CB 0.850 19.848 19.000 -0.004 0.000 1.020 275 A HN 1.978 nan 8.150 nan 0.000 0.494 276 V N -1.318 118.580 119.914 -0.026 0.000 2.769 276 V HA 0.834 4.955 4.120 0.001 0.000 0.312 276 V C 0.205 176.288 176.094 -0.018 0.000 1.061 276 V CA -0.076 62.204 62.300 -0.033 0.000 0.931 276 V CB 1.652 33.444 31.823 -0.052 0.000 1.010 276 V HN 1.567 nan 8.190 nan 0.000 0.433 277 A N 2.169 124.979 122.820 -0.016 0.000 2.713 277 A HA 0.427 4.748 4.320 0.001 0.000 0.296 277 A C 1.146 178.727 177.584 -0.006 0.000 1.255 277 A CA 0.454 52.487 52.037 -0.007 0.000 0.955 277 A CB -0.079 18.916 19.000 -0.007 0.000 1.149 277 A HN 0.982 nan 8.150 nan 0.000 0.538 278 T N -1.135 113.413 114.554 -0.009 0.000 3.057 278 T HA 0.307 4.658 4.350 0.001 0.000 0.254 278 T C 1.624 176.324 174.700 -0.000 0.000 1.094 278 T CA 1.498 63.593 62.100 -0.008 0.000 1.088 278 T CB -0.096 68.762 68.868 -0.018 0.000 0.934 278 T HN 1.454 nan 8.240 nan 0.000 0.497 279 G N 1.608 110.412 108.800 0.006 0.000 2.179 279 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 279 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 279 G C 0.437 175.349 174.900 0.020 0.000 0.977 279 G CA 0.985 46.095 45.100 0.016 0.000 0.641 279 G HN 0.935 nan 8.290 nan 0.000 0.533 280 T N -4.209 110.350 114.554 0.007 0.000 2.831 280 T HA 0.805 5.155 4.350 0.001 0.000 0.287 280 T C 1.363 176.049 174.700 -0.023 0.000 1.070 280 T CA 0.540 62.646 62.100 0.009 0.000 1.010 280 T CB 1.441 70.310 68.868 0.002 0.000 1.264 280 T HN 1.424 nan 8.240 nan 0.000 0.532 281 A N 0.549 123.349 122.820 -0.033 0.000 2.172 281 A HA 0.332 4.652 4.320 0.001 0.000 0.216 281 A C 1.348 178.830 177.584 -0.170 0.000 1.154 281 A CA 0.918 52.842 52.037 -0.188 0.000 0.701 281 A CB -0.843 18.057 19.000 -0.166 0.000 0.789 281 A HN 0.976 nan 8.150 nan 0.000 0.465 282 S N -1.144 114.507 115.700 -0.081 0.000 2.537 282 S HA 0.537 5.008 4.470 0.001 0.000 0.301 282 S C -2.225 172.344 174.600 -0.051 0.000 1.092 282 S CA -1.607 56.556 58.200 -0.061 0.000 1.048 282 S CB 1.544 64.728 63.200 -0.027 0.000 1.053 282 S HN 0.029 nan 8.310 nan 0.000 0.501 283 P HA 0.120 nan 4.420 nan 0.000 0.233 283 P C 0.009 177.294 177.300 -0.025 0.000 1.167 283 P CA 0.740 63.817 63.100 -0.038 0.000 0.770 283 P CB 0.117 31.794 31.700 -0.039 0.000 0.837 284 D N -1.597 118.791 120.400 -0.020 0.000 2.417 284 D HA 0.097 4.738 4.640 0.001 0.000 0.207 284 D C 0.260 176.555 176.300 -0.008 0.000 1.075 284 D CA 0.409 54.402 54.000 -0.012 0.000 0.851 284 D CB 0.892 41.688 40.800 -0.008 0.000 0.976 284 D HN 0.015 nan 8.370 nan 0.000 0.505 285 V N 1.658 121.566 119.914 -0.010 0.000 2.680 285 V HA 0.460 4.581 4.120 0.001 0.000 0.309 285 V C 0.010 176.101 176.094 -0.006 0.000 1.052 285 V CA -1.013 61.284 62.300 -0.005 0.000 0.908 285 V CB 2.625 34.447 31.823 -0.002 0.000 1.001 285 V HN 0.024 nan 8.190 nan 0.000 0.431 286 R N 3.366 123.864 120.500 -0.002 0.000 2.803 286 R HA 0.719 5.060 4.340 0.001 0.000 0.276 286 R C -0.653 175.649 176.300 0.003 0.000 0.978 286 R CA -0.952 55.147 56.100 -0.001 0.000 0.939 286 R CB 2.199 32.497 30.300 -0.002 0.000 1.179 286 R HN 0.662 nan 8.270 nan 0.000 0.472 287 R N 2.450 122.953 120.500 0.005 0.000 2.254 287 R HA 0.376 4.716 4.340 0.001 0.000 0.318 287 R C -1.290 175.014 176.300 0.007 0.000 1.031 287 R CA -0.474 55.631 56.100 0.009 0.000 0.905 287 R CB 1.338 31.646 30.300 0.013 0.000 1.050 287 R HN 0.495 nan 8.270 nan 0.000 0.456 288 V N 4.545 124.463 119.914 0.007 0.000 2.540 288 V HA 0.190 4.311 4.120 0.001 0.000 0.302 288 V C -0.333 175.765 176.094 0.006 0.000 1.035 288 V CA -0.791 61.513 62.300 0.006 0.000 0.873 288 V CB 1.737 33.562 31.823 0.004 0.000 0.992 288 V HN 0.763 nan 8.190 nan 0.000 0.428 289 Q N 3.686 123.490 119.800 0.006 0.000 2.323 289 Q HA 0.407 4.747 4.340 0.001 0.000 0.257 289 Q C -0.025 175.978 176.000 0.005 0.000 1.022 289 Q CA -0.236 55.571 55.803 0.006 0.000 0.919 289 Q CB 0.999 29.741 28.738 0.007 0.000 1.220 289 Q HN 0.791 nan 8.270 nan 0.000 0.427 290 I N 0.000 120.573 120.570 0.005 0.000 2.984 290 I HA 0.000 4.171 4.170 0.001 0.000 0.288 290 I CA 0.000 61.303 61.300 0.004 0.000 1.566 290 I CB 0.000 38.002 38.000 0.004 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494