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_o 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 0.012 122.834 122.820 0.002 0.000 1.968 162 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 162 A C 1.300 178.885 177.584 0.003 0.000 1.169 162 A CA 2.288 54.327 52.037 0.002 0.000 0.638 162 A CB -0.662 18.340 19.000 0.002 0.000 0.812 162 A HN 1.034 nan 8.150 nan 0.000 0.446 163 D N -0.327 120.074 120.400 0.003 0.000 2.234 163 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 163 D C 1.631 177.932 176.300 0.003 0.000 0.962 163 D CA 1.221 55.222 54.000 0.003 0.000 0.855 163 D CB -0.258 40.544 40.800 0.003 0.000 0.951 163 D HN 0.284 nan 8.370 nan 0.000 0.500 164 K N 0.649 121.051 120.400 0.002 0.000 2.031 164 K HA 0.029 4.348 4.320 -0.000 0.000 0.205 164 K C 1.979 178.581 176.600 0.002 0.000 1.049 164 K CA 0.982 57.270 56.287 0.002 0.000 0.939 164 K CB -0.079 32.422 32.500 0.002 0.000 0.717 164 K HN -0.007 nan 8.250 nan 0.000 0.438 165 K N 0.035 120.436 120.400 0.002 0.000 2.152 165 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 165 K C 2.131 178.732 176.600 0.003 0.000 1.048 165 K CA 1.430 57.718 56.287 0.002 0.000 0.933 165 K CB -0.008 32.493 32.500 0.002 0.000 0.721 165 K HN 0.019 nan 8.250 nan 0.000 0.447 166 R N 0.544 121.046 120.500 0.003 0.000 2.093 166 R HA 0.002 4.342 4.340 -0.000 0.000 0.224 166 R C 2.290 178.593 176.300 0.005 0.000 1.101 166 R CA 1.018 57.121 56.100 0.004 0.000 0.979 166 R CB -0.147 30.155 30.300 0.004 0.000 0.877 166 R HN 0.295 nan 8.270 nan 0.000 0.441 167 I N 0.394 120.966 120.570 0.004 0.000 2.202 167 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 167 I C 1.229 177.348 176.117 0.004 0.000 1.091 167 I CA 1.761 63.064 61.300 0.005 0.000 1.368 167 I CB -0.393 37.610 38.000 0.004 0.000 1.058 167 I HN 0.186 nan 8.210 nan 0.000 0.410 168 T N 1.339 115.895 114.554 0.003 0.000 2.684 168 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 168 T C 1.907 176.609 174.700 0.003 0.000 1.036 168 T CA 1.489 63.591 62.100 0.003 0.000 1.148 168 T CB -0.243 68.626 68.868 0.002 0.000 0.863 168 T HN 0.438 nan 8.240 nan 0.000 0.436 169 Q N 0.667 120.469 119.800 0.003 0.000 2.124 169 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 169 Q C 2.362 178.365 176.000 0.006 0.000 0.977 169 Q CA 1.358 57.163 55.803 0.003 0.000 0.850 169 Q CB -0.144 28.595 28.738 0.002 0.000 0.901 169 Q HN 0.521 nan 8.270 nan 0.000 0.429 170 K N 0.329 120.733 120.400 0.008 0.000 2.031 170 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 170 K C 2.248 178.856 176.600 0.013 0.000 1.049 170 K CA 0.446 56.739 56.287 0.011 0.000 0.939 170 K CB -0.178 32.329 32.500 0.011 0.000 0.717 170 K HN 0.112 nan 8.250 nan 0.000 0.438 171 L N 1.588 122.817 121.223 0.010 0.000 2.013 171 L HA -0.305 4.035 4.340 -0.000 0.000 0.212 171 L C 2.576 179.451 176.870 0.009 0.000 1.073 171 L CA 1.654 56.499 54.840 0.009 0.000 0.753 171 L CB -0.199 41.863 42.059 0.005 0.000 0.890 171 L HN 0.161 nan 8.230 nan 0.000 0.432 172 K N -0.521 119.884 120.400 0.007 0.000 2.025 172 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 172 K C 2.063 178.673 176.600 0.015 0.000 1.049 172 K CA 1.468 57.759 56.287 0.006 0.000 0.933 172 K CB -0.096 32.405 32.500 0.003 0.000 0.714 172 K HN 0.219 nan 8.250 nan 0.000 0.438 173 Q N 0.085 119.895 119.800 0.017 0.000 2.522 173 Q HA -0.089 4.251 4.340 -0.000 0.000 0.216 173 Q C -0.496 175.529 176.000 0.042 0.000 0.986 173 Q CA 1.259 57.077 55.803 0.026 0.000 0.901 173 Q CB 0.113 28.863 28.738 0.020 0.000 0.954 173 Q HN 0.189 nan 8.270 nan 0.000 0.502 174 T N -0.046 114.530 114.554 0.036 0.000 3.332 174 T HA 0.658 5.008 4.350 -0.000 0.000 0.385 174 T C -0.949 173.771 174.700 0.033 0.000 1.695 174 T CA -0.105 62.023 62.100 0.047 0.000 1.397 174 T CB 1.071 69.966 68.868 0.045 0.000 1.100 174 T HN 0.096 nan 8.240 nan 0.000 0.669 175 A N 1.848 124.689 122.820 0.035 0.000 2.530 175 A HA 0.628 4.948 4.320 -0.000 0.000 0.279 175 A C -0.675 176.942 177.584 0.055 0.000 1.109 175 A CA -0.643 51.403 52.037 0.016 0.000 0.763 175 A CB 0.550 19.523 19.000 -0.045 0.000 1.257 175 A HN 0.591 nan 8.150 nan 0.000 0.424 176 F N 2.906 122.799 119.950 -0.095 0.000 2.837 176 F HA 0.588 5.115 4.527 0.000 0.000 0.298 176 F C 0.807 176.525 175.800 -0.138 0.000 1.161 176 F CA -0.627 57.283 58.000 -0.150 0.000 1.353 176 F CB -0.192 38.711 39.000 -0.163 0.000 0.951 176 F HN 0.665 nan 8.300 nan 0.000 0.508 177 A N 0.747 123.470 122.820 -0.162 0.000 2.445 177 A HA 0.615 4.935 4.320 -0.000 0.000 0.242 177 A C 0.785 178.228 177.584 -0.235 0.000 1.075 177 A CA 0.738 52.677 52.037 -0.163 0.000 0.777 177 A CB -0.538 18.409 19.000 -0.088 0.000 1.013 177 A HN 1.218 nan 8.150 nan 0.000 0.493 178 G N -0.904 107.789 108.800 -0.178 0.000 2.357 178 G HA2 0.526 4.486 3.960 -0.000 0.000 0.643 178 G HA3 0.526 4.486 3.960 -0.000 0.000 0.643 178 G C -0.085 174.752 174.900 -0.105 0.000 1.358 178 G CA -0.235 44.785 45.100 -0.134 0.000 0.986 178 G HN 2.228 nan 8.290 nan 0.000 0.620 179 A N 0.623 123.421 122.820 -0.036 0.000 2.587 179 A HA 0.461 4.781 4.320 -0.000 0.000 0.235 179 A C 0.651 178.265 177.584 0.049 0.000 1.044 179 A CA 0.806 52.860 52.037 0.028 0.000 0.754 179 A CB 0.090 19.109 19.000 0.032 0.000 0.968 179 A HN 0.681 nan 8.150 nan 0.000 0.509 180 K N 1.387 121.783 120.400 -0.006 0.000 2.156 180 K HA 0.392 4.712 4.320 -0.000 0.000 0.250 180 K C -0.573 175.858 176.600 -0.282 0.000 0.955 180 K CA -0.733 55.426 56.287 -0.213 0.000 0.855 180 K CB 1.536 33.899 32.500 -0.227 0.000 1.101 180 K HN 0.794 nan 8.250 nan 0.000 0.434 181 N N 0.745 119.169 118.700 -0.460 0.000 2.314 181 N HA 0.244 4.984 4.740 -0.000 0.000 0.294 181 N C -1.040 174.302 175.510 -0.279 0.000 1.029 181 N CA -0.268 52.585 53.050 -0.329 0.000 0.845 181 N CB 0.664 38.904 38.487 -0.412 0.000 1.321 181 N HN 0.471 nan 8.380 nan 0.000 0.481 182 Y N 0.407 120.818 120.300 0.185 0.000 2.588 182 Y HA 0.305 4.855 4.550 -0.000 0.000 0.247 182 Y C 0.190 176.218 175.900 0.213 0.000 1.157 182 Y CA -0.404 57.839 58.100 0.238 0.000 1.215 182 Y CB 0.599 39.123 38.460 0.107 0.000 1.245 182 Y HN 0.437 nan 8.280 nan 0.000 0.534 183 Q N 1.286 121.184 119.800 0.164 0.000 3.026 183 Q HA 0.161 4.501 4.340 -0.000 0.000 0.258 183 Q C -1.418 174.511 176.000 -0.119 0.000 1.388 183 Q CA -0.019 55.808 55.803 0.041 0.000 1.000 183 Q CB -0.126 28.606 28.738 -0.011 0.000 1.634 183 Q HN 0.393 nan 8.270 nan 0.000 0.571 184 Y N -0.349 119.999 120.300 0.081 0.000 2.409 184 Y HA 0.441 4.991 4.550 0.000 0.000 0.343 184 Y C 0.295 176.230 175.900 0.059 0.000 0.973 184 Y CA -0.973 57.163 58.100 0.061 0.000 1.064 184 Y CB 1.494 39.963 38.460 0.014 0.000 1.207 184 Y HN 0.164 nan 8.280 nan 0.000 0.452 188 E N 1.224 121.453 120.200 0.049 0.000 2.235 188 E HA 0.415 4.765 4.350 -0.000 0.000 0.252 188 E C -1.427 175.194 176.600 0.035 0.000 0.886 188 E CA -0.221 56.203 56.400 0.041 0.000 0.767 188 E CB 1.581 31.301 29.700 0.034 0.000 1.205 188 E HN 0.693 nan 8.360 nan 0.000 0.421 189 Q N 4.076 123.897 119.800 0.035 0.000 2.292 189 Q HA 0.328 4.668 4.340 -0.000 0.000 0.270 189 Q C -1.864 174.152 176.000 0.026 0.000 1.024 189 Q CA -1.855 53.966 55.803 0.029 0.000 0.768 189 Q CB 2.310 31.066 28.738 0.030 0.000 1.250 189 Q HN 0.139 nan 8.270 nan 0.000 0.447 190 P HA -0.206 nan 4.420 nan 0.000 0.216 190 P C -0.439 176.872 177.300 0.018 0.000 1.150 190 P CA 1.169 64.280 63.100 0.018 0.000 0.837 190 P CB 0.306 32.015 31.700 0.014 0.000 0.786 194 S N 1.625 117.346 115.700 0.035 0.000 2.547 194 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 194 S C 1.597 176.218 174.600 0.036 0.000 0.980 194 S CA 0.978 59.196 58.200 0.029 0.000 0.941 194 S CB -0.426 62.781 63.200 0.012 0.000 0.763 194 S HN 0.515 nan 8.310 nan 0.000 0.532 195 I N -2.670 117.936 120.570 0.059 0.000 4.102 195 I HA 0.415 4.584 4.170 -0.000 0.000 0.325 195 I C -0.104 176.144 176.117 0.219 0.000 1.471 195 I CA -0.801 60.547 61.300 0.080 0.000 1.133 195 I CB 0.018 38.030 38.000 0.019 0.000 1.184 195 I HN -0.036 nan 8.210 nan 0.000 0.451 196 Q N 3.529 123.439 119.800 0.183 0.000 2.392 196 Q HA 0.339 4.679 4.340 -0.000 0.000 0.262 196 Q C -2.194 173.929 176.000 0.206 0.000 1.003 196 Q CA -1.423 54.487 55.803 0.179 0.000 0.888 196 Q CB 0.639 29.428 28.738 0.085 0.000 1.260 196 Q HN 0.229 nan 8.270 nan 0.000 0.435 197 P HA 0.078 nan 4.420 nan 0.000 0.282 197 P C -0.201 176.942 177.300 -0.262 0.000 1.259 197 P CA -0.312 62.574 63.100 -0.357 0.000 0.826 197 P CB 1.145 32.547 31.700 -0.497 0.000 1.064 198 V N 0.594 120.297 119.914 -0.351 0.000 2.500 198 V HA 0.003 4.123 4.120 -0.000 0.000 0.243 198 V C 0.623 176.353 176.094 -0.606 0.000 1.039 198 V CA 1.503 63.548 62.300 -0.425 0.000 1.053 198 V CB -1.054 30.505 31.823 -0.440 0.000 0.695 198 V HN 0.620 nan 8.190 nan 0.000 0.463 199 H N -2.294 116.633 119.070 -0.239 0.000 2.865 199 H HA 0.720 5.275 4.556 -0.000 0.000 0.372 199 H C -1.280 173.864 175.328 -0.306 0.000 1.173 199 H CA -0.738 55.173 56.048 -0.227 0.000 1.147 199 H CB 2.454 32.083 29.762 -0.222 0.000 1.805 199 H HN -0.103 nan 8.280 nan 0.000 0.553 200 V N 2.576 122.399 119.914 -0.153 0.000 2.568 200 V HA 0.145 4.265 4.120 -0.000 0.000 0.276 200 V C -1.103 174.849 176.094 -0.236 0.000 1.002 200 V CA -0.745 61.231 62.300 -0.541 0.000 0.879 200 V CB 0.276 31.383 31.823 -1.194 0.000 1.040 200 V HN 0.640 nan 8.190 nan 0.000 0.457 201 W N 3.000 124.085 121.300 -0.358 0.000 3.052 201 W HA 0.928 5.588 4.660 -0.000 0.000 0.366 201 W C -0.297 176.151 176.519 -0.118 0.000 1.438 201 W CA -1.475 55.766 57.345 -0.173 0.000 1.266 201 W CB 0.273 29.699 29.460 -0.057 0.000 1.720 201 W HN 0.664 nan 8.180 nan 0.000 0.657 202 D N -2.480 117.944 120.400 0.041 0.000 2.752 202 D HA 0.310 4.950 4.640 -0.000 0.000 0.313 202 D C -0.492 175.586 176.300 -0.371 0.000 1.225 202 D CA -0.648 53.309 54.000 -0.072 0.000 0.976 202 D CB 1.287 42.095 40.800 0.014 0.000 1.443 202 D HN 0.184 nan 8.370 nan 0.000 0.515 203 N N -2.235 116.232 118.700 -0.388 0.000 2.118 203 N HA 0.075 4.815 4.740 -0.000 0.000 0.226 203 N C -0.623 174.821 175.510 -0.109 0.000 1.305 203 N CA -0.368 52.386 53.050 -0.494 0.000 0.890 203 N CB -0.042 38.131 38.487 -0.524 0.000 1.118 203 N HN 0.600 nan 8.380 nan 0.000 0.511 204 Y N -0.963 119.309 120.300 -0.048 0.000 4.916 204 Y HA -0.357 4.193 4.550 -0.000 0.000 0.247 204 Y C 1.545 177.481 175.900 0.059 0.000 0.962 204 Y CA 1.418 59.527 58.100 0.014 0.000 1.933 204 Y CB -1.138 37.293 38.460 -0.048 0.000 1.451 204 Y HN 0.132 nan 8.280 nan 0.000 0.539 205 R N -1.493 119.099 120.500 0.154 0.000 2.306 205 R HA 0.363 4.703 4.340 -0.000 0.000 0.183 205 R C 0.067 176.689 176.300 0.536 0.000 0.937 205 R CA 0.247 56.473 56.100 0.211 0.000 1.118 205 R CB 0.554 30.823 30.300 -0.051 0.000 1.224 205 R HN 0.100 nan 8.270 nan 0.000 0.597 206 F N 0.571 120.614 119.950 0.156 0.000 2.556 206 F HA 0.441 4.968 4.527 -0.000 0.000 0.327 206 F C -0.215 175.679 175.800 0.156 0.000 1.059 206 F CA -1.132 56.974 58.000 0.178 0.000 0.953 206 F CB 2.569 41.695 39.000 0.210 0.000 1.227 206 F HN -0.186 nan 8.300 nan 0.000 0.478 207 T N 1.980 116.633 114.554 0.166 0.000 2.848 207 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 207 T C -0.546 173.954 174.700 -0.334 0.000 0.995 207 T CA -0.783 61.250 62.100 -0.111 0.000 0.970 207 T CB 1.637 70.368 68.868 -0.227 0.000 0.976 207 T HN 0.424 nan 8.240 nan 0.000 0.441 208 R N 1.619 121.793 120.500 -0.543 0.000 2.393 208 R HA 0.557 4.897 4.340 -0.000 0.000 0.310 208 R C -1.241 174.739 176.300 -0.533 0.000 0.968 208 R CA -0.620 55.169 56.100 -0.519 0.000 0.867 208 R CB 1.116 30.986 30.300 -0.718 0.000 1.124 208 R HN 0.462 nan 8.270 nan 0.000 0.450 209 F N 1.390 121.124 119.950 -0.360 0.000 2.427 209 F HA 0.254 4.781 4.527 -0.000 0.000 0.348 209 F C 0.347 175.891 175.800 -0.426 0.000 1.125 209 F CA -0.610 57.140 58.000 -0.416 0.000 0.989 209 F CB 1.645 40.446 39.000 -0.331 0.000 1.165 209 F HN 0.389 nan 8.300 nan 0.000 0.442 210 E N 4.186 124.169 120.200 -0.362 0.000 2.151 210 E HA 0.523 4.873 4.350 -0.000 0.000 0.275 210 E C -1.531 174.738 176.600 -0.552 0.000 0.936 210 E CA -0.420 55.824 56.400 -0.261 0.000 0.777 210 E CB 1.047 30.745 29.700 -0.003 0.000 1.108 210 E HN 0.404 nan 8.360 nan 0.000 0.401 211 F N 3.454 123.418 119.950 0.023 0.000 2.541 211 F HA 0.453 4.980 4.527 0.000 0.000 0.331 211 F C -1.919 173.876 175.800 -0.009 0.000 1.057 211 F CA -2.415 55.585 58.000 -0.000 0.000 0.975 211 F CB 1.034 40.033 39.000 -0.002 0.000 1.246 211 F HN 0.385 nan 8.300 nan 0.000 0.484 212 P HA -0.003 nan 4.420 nan 0.000 0.266 212 P C 0.101 177.453 177.300 0.087 0.000 1.193 212 P CA 0.401 63.550 63.100 0.080 0.000 0.770 212 P CB 0.575 32.312 31.700 0.062 0.000 0.836 213 A N 3.623 126.477 122.820 0.056 0.000 1.915 213 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 213 A C 1.577 179.186 177.584 0.042 0.000 1.198 213 A CA 2.072 54.139 52.037 0.049 0.000 0.647 213 A CB -0.920 18.100 19.000 0.033 0.000 0.825 213 A HN 0.600 nan 8.150 nan 0.000 0.456 214 N N -0.803 117.917 118.700 0.033 0.000 2.204 214 N HA 0.345 5.085 4.740 -0.000 0.000 0.219 214 N C 0.068 175.587 175.510 0.015 0.000 1.151 214 N CA 0.654 53.716 53.050 0.020 0.000 0.867 214 N CB 0.341 38.836 38.487 0.013 0.000 1.043 214 N HN 0.492 nan 8.380 nan 0.000 0.516 215 A N 0.841 123.678 122.820 0.029 0.000 2.371 215 A HA 0.211 4.531 4.320 -0.000 0.000 0.257 215 A C 0.354 177.920 177.584 -0.030 0.000 1.089 215 A CA -0.333 51.712 52.037 0.013 0.000 0.794 215 A CB 0.533 19.563 19.000 0.051 0.000 1.029 215 A HN 0.211 nan 8.150 nan 0.000 0.488 216 E N 0.785 120.950 120.200 -0.058 0.000 2.452 216 E HA 0.067 4.417 4.350 -0.000 0.000 0.261 216 E C -0.695 175.787 176.600 -0.196 0.000 0.987 216 E CA 0.083 56.424 56.400 -0.098 0.000 0.926 216 E CB 0.443 30.093 29.700 -0.085 0.000 0.934 216 E HN 0.477 nan 8.360 nan 0.000 0.452 217 L N 5.900 126.996 121.223 -0.211 0.000 2.385 217 L HA 0.186 4.526 4.340 -0.000 0.000 0.281 217 L C -1.495 175.155 176.870 -0.368 0.000 1.106 217 L CA -1.521 53.109 54.840 -0.349 0.000 0.856 217 L CB 0.135 42.060 42.059 -0.224 0.000 1.186 217 L HN 0.398 nan 8.230 nan 0.000 0.453 218 P HA 0.193 nan 4.420 nan 0.000 0.293 218 P C -1.168 175.952 177.300 -0.300 0.000 1.304 218 P CA -0.604 62.287 63.100 -0.350 0.000 0.767 218 P CB 1.053 32.535 31.700 -0.363 0.000 1.247 219 Q N -0.358 119.343 119.800 -0.164 0.000 2.301 219 Q HA 0.531 4.871 4.340 -0.000 0.000 0.267 219 Q C -1.215 174.652 176.000 -0.221 0.000 1.035 219 Q CA -0.903 54.799 55.803 -0.169 0.000 0.856 219 Q CB 1.436 30.157 28.738 -0.028 0.000 1.337 219 Q HN 0.346 nan 8.270 nan 0.000 0.450 220 V N 1.578 121.215 119.914 -0.461 0.000 2.680 220 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 220 V C -1.564 174.149 176.094 -0.636 0.000 1.052 220 V CA -0.353 61.673 62.300 -0.456 0.000 0.908 220 V CB 1.260 32.655 31.823 -0.713 0.000 1.001 220 V HN 0.820 nan 8.190 nan 0.000 0.431 224 S N 3.560 119.146 115.700 -0.189 0.000 2.624 224 S HA 0.586 5.056 4.470 -0.000 0.000 0.263 224 S C 1.571 176.105 174.600 -0.111 0.000 1.287 224 S CA 0.576 58.686 58.200 -0.149 0.000 0.990 224 S CB 1.553 64.702 63.200 -0.085 0.000 0.950 224 S HN 0.776 nan 8.310 nan 0.000 0.561 225 A N 1.871 124.653 122.820 -0.062 0.000 2.084 225 A HA -0.067 4.253 4.320 -0.000 0.000 0.221 225 A C 2.285 179.861 177.584 -0.013 0.000 1.161 225 A CA 2.127 54.156 52.037 -0.014 0.000 0.653 225 A CB -1.308 17.711 19.000 0.031 0.000 0.802 225 A HN 1.273 nan 8.150 nan 0.000 0.457 226 S N -2.264 113.422 115.700 -0.023 0.000 2.561 226 S HA 0.336 4.806 4.470 -0.000 0.000 0.225 226 S C 1.559 176.145 174.600 -0.023 0.000 0.977 226 S CA 1.129 59.319 58.200 -0.017 0.000 0.926 226 S CB -0.291 62.899 63.200 -0.016 0.000 0.769 226 S HN 1.902 nan 8.310 nan 0.000 0.533 227 G N 0.920 109.698 108.800 -0.038 0.000 2.217 227 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 227 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 227 G C -0.009 174.864 174.900 -0.045 0.000 0.990 227 G CA 0.168 45.244 45.100 -0.040 0.000 0.627 227 G HN 0.586 nan 8.290 nan 0.000 0.522 228 K N 0.940 121.313 120.400 -0.045 0.000 2.118 228 K HA 0.446 4.766 4.320 -0.000 0.000 0.267 228 K C 0.156 176.725 176.600 -0.053 0.000 0.991 228 K CA -0.603 55.658 56.287 -0.043 0.000 0.916 228 K CB 1.647 34.127 32.500 -0.032 0.000 1.041 228 K HN 0.344 nan 8.250 nan 0.000 0.455 229 E N 1.334 121.506 120.200 -0.046 0.000 2.384 229 E HA 0.036 4.386 4.350 -0.000 0.000 0.266 229 E C -1.006 175.588 176.600 -0.009 0.000 1.012 229 E CA 0.318 56.697 56.400 -0.035 0.000 0.901 229 E CB 0.702 30.376 29.700 -0.044 0.000 0.967 229 E HN 0.357 nan 8.360 nan 0.000 0.435 230 T N 3.312 117.885 114.554 0.031 0.000 2.952 230 T HA 0.164 4.514 4.350 -0.000 0.000 0.305 230 T C -1.141 173.648 174.700 0.148 0.000 1.064 230 T CA -0.667 61.465 62.100 0.053 0.000 1.008 230 T CB 1.272 70.131 68.868 -0.014 0.000 1.078 230 T HN 0.362 nan 8.240 nan 0.000 0.459 231 L N 6.377 127.703 121.223 0.171 0.000 2.385 231 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 231 L C -1.789 175.098 176.870 0.029 0.000 1.106 231 L CA -0.912 54.017 54.840 0.149 0.000 0.856 231 L CB -0.299 41.857 42.059 0.162 0.000 1.186 231 L HN 0.712 nan 8.230 nan 0.000 0.453 232 P HA 0.432 nan 4.420 nan 0.000 0.297 232 P C -1.007 176.274 177.300 -0.032 0.000 1.307 232 P CA -0.742 62.358 63.100 -0.001 0.000 0.773 232 P CB 0.942 32.680 31.700 0.063 0.000 1.265 233 N N -0.645 118.039 118.700 -0.027 0.000 2.456 233 N HA 0.470 5.210 4.740 -0.000 0.000 0.296 233 N C -0.354 175.100 175.510 -0.093 0.000 1.102 233 N CA -0.159 52.862 53.050 -0.048 0.000 0.924 233 N CB 1.525 39.996 38.487 -0.025 0.000 1.186 233 N HN 0.575 nan 8.380 nan 0.000 0.492 234 S N -0.409 115.231 115.700 -0.101 0.000 2.567 234 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 234 S C -1.487 173.044 174.600 -0.114 0.000 1.152 234 S CA -0.996 57.090 58.200 -0.191 0.000 0.835 234 S CB 2.014 65.075 63.200 -0.232 0.000 1.115 234 S HN 0.670 nan 8.310 nan 0.000 0.459 235 H N -0.599 118.398 119.070 -0.120 0.000 2.865 235 H HA 0.803 5.359 4.556 -0.000 0.000 0.372 235 H C -0.352 174.937 175.328 -0.065 0.000 1.173 235 H CA -0.866 55.136 56.048 -0.077 0.000 1.147 235 H CB 1.037 30.765 29.762 -0.057 0.000 1.805 235 H HN 0.946 nan 8.280 nan 0.000 0.553 236 V N 0.342 120.278 119.914 0.036 0.000 2.644 236 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 236 V C 0.520 176.658 176.094 0.072 0.000 1.053 236 V CA -0.560 61.743 62.300 0.004 0.000 0.987 236 V CB 0.770 32.597 31.823 0.007 0.000 1.006 236 V HN 0.755 nan 8.190 nan 0.000 0.472 237 V N 0.892 120.825 119.914 0.033 0.000 3.074 237 V HA 1.111 5.231 4.120 -0.000 0.000 0.314 237 V C 0.278 176.393 176.094 0.035 0.000 1.117 237 V CA -0.154 62.177 62.300 0.051 0.000 1.014 237 V CB 0.945 32.789 31.823 0.036 0.000 1.057 237 V HN 2.700 nan 8.190 nan 0.000 0.438 238 G N 1.253 110.077 108.800 0.041 0.000 2.712 238 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 238 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 238 G C -0.071 174.852 174.900 0.038 0.000 1.181 238 G CA 0.139 45.264 45.100 0.042 0.000 0.762 238 G HN 1.078 nan 8.290 nan 0.000 0.641 239 E N 0.190 120.412 120.200 0.036 0.000 2.219 239 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 239 E C 1.668 178.285 176.600 0.029 0.000 0.998 239 E CA 1.340 57.758 56.400 0.031 0.000 0.818 239 E CB 0.024 29.742 29.700 0.030 0.000 0.741 239 E HN 0.419 nan 8.360 nan 0.000 0.477 240 N N 0.122 118.842 118.700 0.034 0.000 2.203 240 N HA 0.092 4.832 4.740 -0.000 0.000 0.207 240 N C -0.486 175.045 175.510 0.035 0.000 1.130 240 N CA 0.053 53.123 53.050 0.033 0.000 0.861 240 N CB 0.634 39.143 38.487 0.037 0.000 1.005 240 N HN 0.003 nan 8.380 nan 0.000 0.507 241 R N 0.410 120.931 120.500 0.035 0.000 3.416 241 R HA -0.213 4.127 4.340 -0.000 0.000 0.263 241 R C -0.039 176.289 176.300 0.047 0.000 1.053 241 R CA 1.097 57.216 56.100 0.033 0.000 0.705 241 R CB -2.439 27.873 30.300 0.019 0.000 1.124 241 R HN 0.637 nan 8.270 nan 0.000 0.444 242 N N -0.719 118.025 118.700 0.073 0.000 2.177 242 N HA 0.217 4.957 4.740 -0.000 0.000 0.218 242 N C -0.107 175.517 175.510 0.190 0.000 1.182 242 N CA -0.518 52.611 53.050 0.130 0.000 0.882 242 N CB 0.806 39.367 38.487 0.123 0.000 1.052 242 N HN 0.159 nan 8.380 nan 0.000 0.519 243 I N 1.532 122.169 120.570 0.111 0.000 2.418 243 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 243 I C -0.684 175.447 176.117 0.022 0.000 1.008 243 I CA -0.848 60.496 61.300 0.073 0.000 1.104 243 I CB 2.115 40.119 38.000 0.006 0.000 1.264 243 I HN 0.051 nan 8.210 nan 0.000 0.438 244 I N 5.913 126.518 120.570 0.058 0.000 2.304 244 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 244 I C 0.250 176.268 176.117 -0.166 0.000 1.018 244 I CA -0.241 61.027 61.300 -0.054 0.000 1.260 244 I CB 0.986 38.979 38.000 -0.010 0.000 1.390 244 I HN 0.608 nan 8.210 nan 0.000 0.475 245 E N 6.790 126.761 120.200 -0.380 0.000 2.046 245 E HA 0.356 4.706 4.350 -0.000 0.000 0.279 245 E C -1.126 175.131 176.600 -0.571 0.000 0.989 245 E CA -0.598 55.499 56.400 -0.504 0.000 0.798 245 E CB 1.070 30.390 29.700 -0.634 0.000 1.086 245 E HN 0.369 nan 8.360 nan 0.000 0.399 246 V N 4.495 124.202 119.914 -0.345 0.000 2.607 246 V HA 0.070 4.190 4.120 -0.000 0.000 0.289 246 V C 0.592 176.430 176.094 -0.426 0.000 1.053 246 V CA -0.306 61.828 62.300 -0.276 0.000 0.996 246 V CB 1.463 33.250 31.823 -0.060 0.000 0.995 246 V HN 0.785 nan 8.190 nan 0.000 0.476 247 E N 1.791 121.696 120.200 -0.492 0.000 2.301 247 E HA 0.224 4.574 4.350 -0.000 0.000 0.195 247 E C 0.191 176.649 176.600 -0.238 0.000 1.171 247 E CA 0.097 55.958 56.400 -0.897 0.000 1.142 247 E CB 0.276 29.628 29.700 -0.580 0.000 1.218 247 E HN 0.733 nan 8.360 nan 0.000 0.448 248 T N -1.240 113.354 114.554 0.066 0.000 2.718 248 T HA 0.388 4.738 4.350 -0.000 0.000 0.306 248 T C -1.925 173.047 174.700 0.455 0.000 1.485 248 T CA -0.586 61.689 62.100 0.292 0.000 0.997 248 T CB 1.770 70.769 68.868 0.218 0.000 1.504 248 T HN -0.075 nan 8.240 nan 0.000 0.497 249 V N 1.003 121.195 119.914 0.464 0.000 2.841 249 V HA 0.983 5.103 4.120 -0.000 0.000 0.310 249 V C -0.985 175.389 176.094 0.467 0.000 1.090 249 V CA 0.179 62.822 62.300 0.572 0.000 0.930 249 V CB 1.523 33.639 31.823 0.488 0.000 1.014 249 V HN 1.332 nan 8.190 nan 0.000 0.425 250 A N 4.247 127.285 122.820 0.363 0.000 2.610 250 A HA 0.667 4.987 4.320 -0.000 0.000 0.291 250 A C 0.063 177.243 177.584 -0.674 0.000 1.086 250 A CA -0.090 51.663 52.037 -0.473 0.000 0.677 250 A CB 1.712 20.224 19.000 -0.814 0.000 1.278 250 A HN 0.817 nan 8.150 nan 0.000 0.414 251 K N 0.195 119.858 120.400 -1.229 0.000 2.148 251 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 251 K C 0.521 176.975 176.600 -0.245 0.000 1.050 251 K CA 2.301 58.182 56.287 -0.678 0.000 0.942 251 K CB 0.078 32.231 32.500 -0.577 0.000 0.724 251 K HN 0.693 nan 8.250 nan 0.000 0.446 252 E N -1.903 118.084 120.200 -0.356 0.000 2.390 252 E HA 0.325 4.675 4.350 -0.000 0.000 0.280 252 E C -1.704 174.705 176.600 -0.318 0.000 0.992 252 E CA -0.829 55.498 56.400 -0.122 0.000 0.790 252 E CB 0.850 30.503 29.700 -0.078 0.000 1.248 252 E HN 0.066 nan 8.360 nan 0.000 0.447 253 W N 1.296 122.675 121.300 0.132 0.000 3.107 253 W HA 0.550 5.210 4.660 -0.000 0.000 0.331 253 W C -0.568 176.032 176.519 0.135 0.000 1.204 253 W CA -0.720 56.723 57.345 0.163 0.000 1.184 253 W CB 1.476 31.137 29.460 0.335 0.000 1.421 253 W HN 0.176 nan 8.180 nan 0.000 0.544 254 R N 2.015 122.732 120.500 0.361 0.000 2.686 254 R HA 0.645 4.985 4.340 -0.000 0.000 0.286 254 R C -1.137 175.305 176.300 0.237 0.000 0.969 254 R CA -1.085 55.170 56.100 0.260 0.000 0.898 254 R CB 1.972 32.386 30.300 0.191 0.000 1.183 254 R HN 0.553 nan 8.270 nan 0.000 0.456 255 I N 2.969 123.648 120.570 0.181 0.000 2.404 255 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 255 I C 0.105 176.292 176.117 0.118 0.000 0.992 255 I CA -0.626 60.744 61.300 0.116 0.000 1.149 255 I CB 1.483 39.578 38.000 0.158 0.000 1.315 255 I HN 0.237 nan 8.210 nan 0.000 0.446 256 R N 5.638 126.203 120.500 0.110 0.000 2.604 256 R HA 0.708 5.048 4.340 -0.000 0.000 0.281 256 R C -1.822 174.502 176.300 0.039 0.000 1.020 256 R CA -0.994 55.157 56.100 0.085 0.000 0.899 256 R CB 2.832 33.196 30.300 0.107 0.000 1.205 256 R HN 0.343 nan 8.270 nan 0.000 0.450 257 L N 1.790 123.016 121.223 0.005 0.000 2.528 257 L HA 0.521 4.861 4.340 -0.000 0.000 0.267 257 L C 0.393 177.255 176.870 -0.014 0.000 0.961 257 L CA 0.680 55.509 54.840 -0.018 0.000 0.866 257 L CB 1.783 43.812 42.059 -0.051 0.000 1.248 257 L HN 0.874 nan 8.230 nan 0.000 0.404 258 G N 3.973 112.764 108.800 -0.014 0.000 2.596 258 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.295 258 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.295 258 G C 0.371 175.262 174.900 -0.015 0.000 1.240 258 G CA 0.514 45.605 45.100 -0.016 0.000 0.985 258 G HN 0.633 nan 8.290 nan 0.000 0.555 259 D N 1.866 122.259 120.400 -0.012 0.000 2.325 259 D HA 0.171 4.811 4.640 -0.000 0.000 0.225 259 D C 0.924 177.223 176.300 -0.003 0.000 1.096 259 D CA 0.403 54.397 54.000 -0.011 0.000 0.844 259 D CB 0.073 40.867 40.800 -0.010 0.000 0.925 259 D HN 0.335 nan 8.370 nan 0.000 0.513 260 K N 0.411 120.811 120.400 0.001 0.000 2.174 260 K HA 0.438 4.758 4.320 -0.000 0.000 0.275 260 K C -0.448 176.166 176.600 0.022 0.000 1.015 260 K CA -0.478 55.816 56.287 0.011 0.000 0.933 260 K CB 2.918 35.424 32.500 0.010 0.000 1.025 260 K HN -0.193 nan 8.250 nan 0.000 0.463 261 V N 2.411 122.345 119.914 0.035 0.000 2.932 261 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 261 V C -1.674 174.464 176.094 0.072 0.000 1.147 261 V CA -0.729 61.603 62.300 0.053 0.000 0.951 261 V CB 2.350 34.197 31.823 0.040 0.000 1.031 261 V HN 0.455 nan 8.190 nan 0.000 0.426 262 V N 5.235 125.210 119.914 0.102 0.000 2.525 262 V HA 0.704 4.824 4.120 -0.000 0.000 0.299 262 V C 0.609 176.795 176.094 0.153 0.000 1.034 262 V CA -0.043 62.330 62.300 0.121 0.000 0.863 262 V CB 1.707 33.616 31.823 0.142 0.000 0.999 262 V HN 1.105 nan 8.190 nan 0.000 0.423 263 G N 3.274 112.158 108.800 0.140 0.000 2.390 263 G HA2 0.539 4.499 3.960 -0.000 0.000 0.270 263 G HA3 0.539 4.499 3.960 -0.000 0.000 0.270 263 G C -0.826 174.199 174.900 0.208 0.000 1.211 263 G CA -0.208 44.991 45.100 0.165 0.000 0.842 263 G HN 0.564 nan 8.290 nan 0.000 0.519 264 V N 2.971 123.063 119.914 0.296 0.000 2.531 264 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 264 V C 0.102 176.436 176.094 0.400 0.000 1.034 264 V CA -0.898 61.611 62.300 0.349 0.000 0.865 264 V CB 1.742 33.821 31.823 0.427 0.000 0.995 264 V HN 0.877 nan 8.190 nan 0.000 0.424 265 R N 3.387 124.081 120.500 0.323 0.000 2.637 265 R HA 0.483 4.823 4.340 -0.000 0.000 0.291 265 R C -0.694 175.723 176.300 0.196 0.000 0.963 265 R CA -0.667 55.586 56.100 0.254 0.000 0.901 265 R CB 1.383 31.767 30.300 0.140 0.000 1.160 265 R HN 0.719 nan 8.270 nan 0.000 0.457 266 N N 3.151 121.905 118.700 0.090 0.000 2.462 266 N HA 0.081 4.821 4.740 -0.000 0.000 0.242 266 N C -0.563 174.856 175.510 -0.152 0.000 1.010 266 N CA -0.252 52.630 53.050 -0.280 0.000 0.939 266 N CB 0.905 39.325 38.487 -0.111 0.000 1.127 266 N HN 0.575 nan 8.380 nan 0.000 0.509 267 N N 2.284 120.872 118.700 -0.187 0.000 2.521 267 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 267 N C -0.348 175.152 175.510 -0.018 0.000 1.146 267 N CA 0.423 53.439 53.050 -0.057 0.000 0.893 267 N CB -0.071 38.399 38.487 -0.028 0.000 0.975 267 N HN 0.555 nan 8.380 nan 0.000 0.451 268 N N 0.103 118.780 118.700 -0.038 0.000 2.664 268 N HA 0.035 4.775 4.740 -0.000 0.000 0.287 268 N C -1.579 174.014 175.510 0.138 0.000 1.869 268 N CA -0.500 52.581 53.050 0.051 0.000 0.832 268 N CB -0.340 38.178 38.487 0.051 0.000 1.293 268 N HN -0.110 nan 8.380 nan 0.000 0.498 269 F N 2.208 122.164 119.950 0.011 0.000 2.471 269 F HA 0.569 5.096 4.527 -0.000 0.000 0.365 269 F C 0.005 175.867 175.800 0.104 0.000 1.095 269 F CA -0.830 57.208 58.000 0.063 0.000 1.174 269 F CB 0.514 39.543 39.000 0.049 0.000 1.105 269 F HN 0.271 nan 8.300 nan 0.000 0.535 270 A N 8.799 131.455 122.820 -0.272 0.000 3.159 270 A HA 0.443 4.762 4.320 -0.000 0.000 0.330 270 A C -2.748 174.625 177.584 -0.351 0.000 1.032 270 A CA -1.367 50.514 52.037 -0.261 0.000 0.841 270 A CB -0.547 18.423 19.000 -0.050 0.000 1.093 270 A HN 0.513 nan 8.150 nan 0.000 0.478 271 P HA 0.332 nan 4.420 nan 0.000 0.269 271 P C 1.087 178.264 177.300 -0.205 0.000 1.215 271 P CA 1.736 64.609 63.100 -0.379 0.000 0.780 271 P CB 1.237 32.699 31.700 -0.398 0.000 0.898 272 G N 1.295 110.029 108.800 -0.111 0.000 2.399 272 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 272 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 272 G C 0.159 174.992 174.900 -0.112 0.000 1.096 272 G CA -0.361 44.679 45.100 -0.100 0.000 0.650 272 G HN 0.625 nan 8.290 nan 0.000 0.512 273 R N 0.942 121.354 120.500 -0.148 0.000 2.500 273 R HA 0.582 4.922 4.340 -0.000 0.000 0.277 273 R C 1.369 177.585 176.300 -0.140 0.000 1.026 273 R CA -0.070 55.900 56.100 -0.217 0.000 1.058 273 R CB 0.204 30.240 30.300 -0.441 0.000 1.078 273 R HN 1.599 nan 8.270 nan 0.000 0.509 274 G N -0.080 108.623 108.800 -0.162 0.000 2.168 274 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 274 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 274 G C 0.349 175.234 174.900 -0.024 0.000 0.997 274 G CA 0.515 45.572 45.100 -0.071 0.000 0.708 274 G HN 0.908 nan 8.290 nan 0.000 0.520 275 A N -0.844 121.959 122.820 -0.029 0.000 2.425 275 A HA 0.720 5.040 4.320 -0.000 0.000 0.242 275 A C 0.777 178.339 177.584 -0.036 0.000 1.077 275 A CA 0.525 52.552 52.037 -0.017 0.000 0.781 275 A CB 0.857 19.851 19.000 -0.010 0.000 1.020 275 A HN 1.962 nan 8.150 nan 0.000 0.494 276 V N -1.519 118.373 119.914 -0.037 0.000 2.769 276 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 276 V C 0.198 176.276 176.094 -0.026 0.000 1.061 276 V CA -0.119 62.155 62.300 -0.043 0.000 0.931 276 V CB 1.665 33.450 31.823 -0.063 0.000 1.010 276 V HN 1.563 nan 8.190 nan 0.000 0.433 277 A N 1.960 124.767 122.820 -0.022 0.000 2.827 277 A HA 0.489 4.808 4.320 -0.000 0.000 0.300 277 A C 1.005 178.583 177.584 -0.010 0.000 1.237 277 A CA 0.417 52.447 52.037 -0.012 0.000 0.964 277 A CB 0.014 19.007 19.000 -0.012 0.000 1.143 277 A HN 0.988 nan 8.150 nan 0.000 0.554 278 T N -1.384 113.162 114.554 -0.013 0.000 3.015 278 T HA 0.343 4.693 4.350 -0.000 0.000 0.250 278 T C 1.570 176.267 174.700 -0.004 0.000 1.057 278 T CA 1.376 63.468 62.100 -0.013 0.000 1.066 278 T CB -0.034 68.820 68.868 -0.024 0.000 0.959 278 T HN 1.466 nan 8.240 nan 0.000 0.488 279 G N 1.777 110.579 108.800 0.003 0.000 2.179 279 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 279 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 279 G C 0.426 175.336 174.900 0.017 0.000 0.977 279 G CA 1.010 46.119 45.100 0.014 0.000 0.641 279 G HN 0.939 nan 8.290 nan 0.000 0.533 280 T N -4.197 110.359 114.554 0.004 0.000 2.831 280 T HA 0.801 5.151 4.350 -0.000 0.000 0.287 280 T C 1.381 176.064 174.700 -0.028 0.000 1.070 280 T CA 0.504 62.607 62.100 0.005 0.000 1.010 280 T CB 1.459 70.325 68.868 -0.003 0.000 1.264 280 T HN 1.421 nan 8.240 nan 0.000 0.532 281 A N 0.466 123.263 122.820 -0.039 0.000 2.216 281 A HA 0.345 4.665 4.320 -0.000 0.000 0.214 281 A C 1.290 178.760 177.584 -0.190 0.000 1.160 281 A CA 0.870 52.789 52.037 -0.198 0.000 0.725 281 A CB -0.872 18.026 19.000 -0.170 0.000 0.784 281 A HN 0.992 nan 8.150 nan 0.000 0.472 282 S N -1.340 114.301 115.700 -0.098 0.000 2.503 282 S HA 0.556 5.026 4.470 -0.000 0.000 0.301 282 S C -2.343 172.218 174.600 -0.065 0.000 1.087 282 S CA -1.560 56.593 58.200 -0.078 0.000 1.042 282 S CB 1.654 64.829 63.200 -0.041 0.000 1.043 282 S HN 0.003 nan 8.310 nan 0.000 0.489 283 P HA 0.102 nan 4.420 nan 0.000 0.230 283 P C 0.007 177.286 177.300 -0.034 0.000 1.158 283 P CA 0.804 63.874 63.100 -0.050 0.000 0.769 283 P CB 0.103 31.772 31.700 -0.052 0.000 0.807 284 D N -1.631 118.752 120.400 -0.029 0.000 2.407 284 D HA 0.108 4.748 4.640 -0.000 0.000 0.208 284 D C 0.257 176.548 176.300 -0.014 0.000 1.083 284 D CA 0.349 54.338 54.000 -0.019 0.000 0.844 284 D CB 1.017 41.808 40.800 -0.014 0.000 0.967 284 D HN 0.032 nan 8.370 nan 0.000 0.506 285 V N 1.356 121.261 119.914 -0.016 0.000 2.769 285 V HA 0.490 4.610 4.120 -0.000 0.000 0.312 285 V C -0.099 175.988 176.094 -0.010 0.000 1.061 285 V CA -1.058 61.236 62.300 -0.010 0.000 0.931 285 V CB 2.831 34.649 31.823 -0.007 0.000 1.010 285 V HN 0.035 nan 8.190 nan 0.000 0.433 286 R N 2.914 123.410 120.500 -0.006 0.000 2.686 286 R HA 0.680 5.020 4.340 -0.000 0.000 0.283 286 R C -0.681 175.619 176.300 -0.000 0.000 0.978 286 R CA -0.913 55.184 56.100 -0.005 0.000 0.897 286 R CB 2.141 32.438 30.300 -0.006 0.000 1.192 286 R HN 0.676 nan 8.270 nan 0.000 0.457 287 R N 2.575 123.077 120.500 0.003 0.000 2.340 287 R HA 0.307 4.647 4.340 -0.000 0.000 0.300 287 R C -1.129 175.174 176.300 0.005 0.000 1.069 287 R CA -0.335 55.769 56.100 0.007 0.000 0.984 287 R CB 1.085 31.392 30.300 0.012 0.000 1.003 287 R HN 0.495 nan 8.270 nan 0.000 0.459 288 V N 4.668 124.585 119.914 0.005 0.000 2.540 288 V HA 0.178 4.298 4.120 -0.000 0.000 0.302 288 V C -0.257 175.840 176.094 0.005 0.000 1.035 288 V CA -0.784 61.518 62.300 0.004 0.000 0.873 288 V CB 1.670 33.495 31.823 0.003 0.000 0.992 288 V HN 0.765 nan 8.190 nan 0.000 0.428 289 Q N 3.474 123.277 119.800 0.005 0.000 2.296 289 Q HA 0.407 4.747 4.340 -0.000 0.000 0.263 289 Q C -0.060 175.942 176.000 0.004 0.000 1.026 289 Q CA -0.205 55.601 55.803 0.005 0.000 0.912 289 Q CB 1.083 29.825 28.738 0.006 0.000 1.198 289 Q HN 0.790 nan 8.270 nan 0.000 0.407 290 I N 0.000 120.573 120.570 0.004 0.000 2.984 290 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 290 I CA 0.000 61.302 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