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_E 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 0.000 177.586 177.584 0.003 0.000 1.274 161 A CA 0.000 52.039 52.037 0.003 0.000 0.836 161 A CB 0.000 19.002 19.000 0.003 0.000 0.831 162 A N -0.020 122.802 122.820 0.003 0.000 1.970 162 A HA 0.109 4.428 4.320 -0.000 0.000 0.216 162 A C 1.293 178.879 177.584 0.003 0.000 1.170 162 A CA 2.280 54.319 52.037 0.003 0.000 0.645 162 A CB -0.673 18.328 19.000 0.003 0.000 0.816 162 A HN 1.036 nan 8.150 nan 0.000 0.447 163 D N -0.321 120.081 120.400 0.003 0.000 2.234 163 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 163 D C 1.629 177.932 176.300 0.004 0.000 0.962 163 D CA 1.224 55.226 54.000 0.004 0.000 0.855 163 D CB -0.245 40.558 40.800 0.004 0.000 0.951 163 D HN 0.288 nan 8.370 nan 0.000 0.500 164 K N 0.630 121.032 120.400 0.004 0.000 2.031 164 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 164 K C 1.977 178.579 176.600 0.004 0.000 1.049 164 K CA 0.974 57.264 56.287 0.004 0.000 0.939 164 K CB -0.073 32.428 32.500 0.003 0.000 0.717 164 K HN -0.005 nan 8.250 nan 0.000 0.438 165 K N 0.058 120.460 120.400 0.004 0.000 2.152 165 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 165 K C 2.139 178.742 176.600 0.004 0.000 1.048 165 K CA 1.447 57.736 56.287 0.004 0.000 0.933 165 K CB -0.013 32.489 32.500 0.003 0.000 0.721 165 K HN 0.016 nan 8.250 nan 0.000 0.447 166 R N 0.593 121.096 120.500 0.005 0.000 2.073 166 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 166 R C 2.308 178.612 176.300 0.007 0.000 1.120 166 R CA 1.148 57.251 56.100 0.005 0.000 0.967 166 R CB -0.186 30.117 30.300 0.005 0.000 0.862 166 R HN 0.300 nan 8.270 nan 0.000 0.436 167 I N 0.402 120.976 120.570 0.006 0.000 2.163 167 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 167 I C 1.250 177.372 176.117 0.008 0.000 1.081 167 I CA 1.851 63.155 61.300 0.007 0.000 1.353 167 I CB -0.413 37.591 38.000 0.006 0.000 1.054 167 I HN 0.204 nan 8.210 nan 0.000 0.407 168 T N 1.338 115.896 114.554 0.006 0.000 2.720 168 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 168 T C 1.909 176.613 174.700 0.007 0.000 1.037 168 T CA 1.449 63.553 62.100 0.006 0.000 1.144 168 T CB -0.246 68.625 68.868 0.005 0.000 0.864 168 T HN 0.439 nan 8.240 nan 0.000 0.444 169 Q N 0.768 120.572 119.800 0.007 0.000 2.096 169 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 169 Q C 2.387 178.393 176.000 0.010 0.000 0.982 169 Q CA 1.426 57.233 55.803 0.007 0.000 0.850 169 Q CB -0.177 28.564 28.738 0.005 0.000 0.901 169 Q HN 0.522 nan 8.270 nan 0.000 0.422 170 K N 0.379 120.786 120.400 0.012 0.000 2.025 170 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 170 K C 2.264 178.876 176.600 0.019 0.000 1.049 170 K CA 0.565 56.862 56.287 0.016 0.000 0.933 170 K CB -0.224 32.285 32.500 0.015 0.000 0.714 170 K HN 0.117 nan 8.250 nan 0.000 0.438 171 L N 1.528 122.760 121.223 0.016 0.000 2.013 171 L HA -0.311 4.029 4.340 -0.000 0.000 0.212 171 L C 2.590 179.471 176.870 0.019 0.000 1.073 171 L CA 1.662 56.512 54.840 0.016 0.000 0.753 171 L CB -0.211 41.855 42.059 0.011 0.000 0.890 171 L HN 0.172 nan 8.230 nan 0.000 0.432 172 K N -0.543 119.866 120.400 0.016 0.000 2.025 172 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 172 K C 2.075 178.692 176.600 0.029 0.000 1.049 172 K CA 1.482 57.779 56.287 0.017 0.000 0.933 172 K CB -0.109 32.399 32.500 0.012 0.000 0.714 172 K HN 0.211 nan 8.250 nan 0.000 0.438 173 Q N 0.099 119.915 119.800 0.027 0.000 2.458 173 Q HA -0.108 4.232 4.340 -0.000 0.000 0.215 173 Q C -0.408 175.626 176.000 0.057 0.000 0.989 173 Q CA 1.503 57.328 55.803 0.037 0.000 0.895 173 Q CB 0.045 28.800 28.738 0.028 0.000 0.934 173 Q HN 0.230 nan 8.270 nan 0.000 0.475 174 T N -0.238 114.348 114.554 0.052 0.000 3.375 174 T HA 0.664 5.014 4.350 -0.000 0.000 0.363 174 T C -0.858 173.876 174.700 0.058 0.000 1.837 174 T CA -0.036 62.103 62.100 0.067 0.000 1.445 174 T CB 1.017 69.922 68.868 0.061 0.000 1.089 174 T HN 0.113 nan 8.240 nan 0.000 0.722 175 A N 1.852 124.714 122.820 0.070 0.000 2.547 175 A HA 0.622 4.942 4.320 -0.000 0.000 0.279 175 A C -0.727 176.931 177.584 0.123 0.000 1.088 175 A CA -0.655 51.419 52.037 0.062 0.000 0.796 175 A CB 0.572 19.568 19.000 -0.006 0.000 1.308 175 A HN 0.568 nan 8.150 nan 0.000 0.415 176 F N 2.845 122.789 119.950 -0.010 0.000 2.850 176 F HA 0.595 5.122 4.527 -0.000 0.000 0.306 176 F C 0.771 176.561 175.800 -0.016 0.000 1.162 176 F CA -0.671 57.314 58.000 -0.026 0.000 1.327 176 F CB -0.148 38.859 39.000 0.011 0.000 0.953 176 F HN 0.672 nan 8.300 nan 0.000 0.507 177 A N 0.699 123.473 122.820 -0.078 0.000 2.407 177 A HA 0.641 4.961 4.320 -0.000 0.000 0.248 177 A C 0.764 178.244 177.584 -0.172 0.000 1.082 177 A CA 0.692 52.671 52.037 -0.097 0.000 0.785 177 A CB -0.469 18.506 19.000 -0.043 0.000 1.020 177 A HN 1.226 nan 8.150 nan 0.000 0.489 178 G N -0.951 107.771 108.800 -0.129 0.000 2.392 178 G HA2 0.522 4.482 3.960 -0.000 0.000 0.677 178 G HA3 0.522 4.482 3.960 -0.000 0.000 0.677 178 G C -0.080 174.776 174.900 -0.074 0.000 1.334 178 G CA -0.235 44.808 45.100 -0.096 0.000 0.961 178 G HN 2.235 nan 8.290 nan 0.000 0.616 179 A N 0.779 123.594 122.820 -0.008 0.000 2.603 179 A HA 0.453 4.773 4.320 -0.000 0.000 0.235 179 A C 0.728 178.345 177.584 0.054 0.000 1.035 179 A CA 0.811 52.877 52.037 0.050 0.000 0.755 179 A CB 0.083 19.126 19.000 0.072 0.000 0.954 179 A HN 0.697 nan 8.150 nan 0.000 0.511 180 K N 1.363 121.747 120.400 -0.027 0.000 2.123 180 K HA 0.379 4.699 4.320 -0.000 0.000 0.248 180 K C -0.541 175.853 176.600 -0.343 0.000 0.969 180 K CA -0.715 55.429 56.287 -0.238 0.000 0.882 180 K CB 1.381 33.716 32.500 -0.276 0.000 1.080 180 K HN 0.779 nan 8.250 nan 0.000 0.441 181 N N 0.763 119.153 118.700 -0.516 0.000 2.354 181 N HA 0.212 4.952 4.740 -0.000 0.000 0.287 181 N C -1.085 174.237 175.510 -0.313 0.000 1.016 181 N CA -0.296 52.522 53.050 -0.387 0.000 0.871 181 N CB 0.610 38.826 38.487 -0.451 0.000 1.299 181 N HN 0.459 nan 8.380 nan 0.000 0.482 182 Y N 0.716 121.121 120.300 0.176 0.000 2.584 182 Y HA 0.299 4.849 4.550 -0.000 0.000 0.254 182 Y C 0.313 176.350 175.900 0.227 0.000 1.177 182 Y CA -0.384 57.859 58.100 0.238 0.000 1.216 182 Y CB 0.506 39.022 38.460 0.094 0.000 1.172 182 Y HN 0.443 nan 8.280 nan 0.000 0.529 183 Q N 1.194 121.090 119.800 0.161 0.000 3.026 183 Q HA 0.153 4.493 4.340 -0.000 0.000 0.258 183 Q C -1.411 174.521 176.000 -0.112 0.000 1.388 183 Q CA -0.046 55.781 55.803 0.041 0.000 1.000 183 Q CB -0.148 28.582 28.738 -0.014 0.000 1.634 183 Q HN 0.409 nan 8.270 nan 0.000 0.571 184 Y N -0.392 119.962 120.300 0.089 0.000 2.409 184 Y HA 0.426 4.976 4.550 -0.000 0.000 0.343 184 Y C 0.284 176.222 175.900 0.064 0.000 0.973 184 Y CA -0.990 57.151 58.100 0.069 0.000 1.064 184 Y CB 1.474 39.951 38.460 0.029 0.000 1.207 184 Y HN 0.153 nan 8.280 nan 0.000 0.452 188 E N 1.249 121.479 120.200 0.051 0.000 2.186 188 E HA 0.430 4.780 4.350 -0.000 0.000 0.255 188 E C -1.375 175.247 176.600 0.036 0.000 0.881 188 E CA -0.230 56.196 56.400 0.042 0.000 0.752 188 E CB 1.592 31.313 29.700 0.035 0.000 1.176 188 E HN 0.699 nan 8.360 nan 0.000 0.421 189 Q N 4.089 123.911 119.800 0.037 0.000 2.304 189 Q HA 0.334 4.674 4.340 -0.000 0.000 0.270 189 Q C -1.855 174.162 176.000 0.028 0.000 1.035 189 Q CA -1.876 53.945 55.803 0.031 0.000 0.781 189 Q CB 2.329 31.086 28.738 0.032 0.000 1.261 189 Q HN 0.145 nan 8.270 nan 0.000 0.444 190 P HA -0.195 nan 4.420 nan 0.000 0.217 190 P C -0.457 176.856 177.300 0.020 0.000 1.150 190 P CA 1.191 64.303 63.100 0.020 0.000 0.832 190 P CB 0.332 32.041 31.700 0.015 0.000 0.787 194 S N 1.644 117.368 115.700 0.040 0.000 2.547 194 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 194 S C 1.596 176.223 174.600 0.045 0.000 0.980 194 S CA 0.963 59.184 58.200 0.036 0.000 0.941 194 S CB -0.440 62.771 63.200 0.018 0.000 0.763 194 S HN 0.506 nan 8.310 nan 0.000 0.532 195 I N -2.646 117.965 120.570 0.068 0.000 4.102 195 I HA 0.410 4.580 4.170 -0.000 0.000 0.325 195 I C -0.034 176.222 176.117 0.232 0.000 1.471 195 I CA -0.786 60.570 61.300 0.094 0.000 1.133 195 I CB -0.009 38.012 38.000 0.036 0.000 1.184 195 I HN -0.026 nan 8.210 nan 0.000 0.451 196 Q N 3.727 123.640 119.800 0.188 0.000 2.373 196 Q HA 0.330 4.670 4.340 -0.000 0.000 0.255 196 Q C -2.175 173.941 176.000 0.193 0.000 0.980 196 Q CA -1.521 54.388 55.803 0.177 0.000 0.882 196 Q CB 0.709 29.499 28.738 0.087 0.000 1.249 196 Q HN 0.219 nan 8.270 nan 0.000 0.438 197 P HA 0.057 nan 4.420 nan 0.000 0.282 197 P C -0.151 176.999 177.300 -0.249 0.000 1.259 197 P CA -0.243 62.635 63.100 -0.370 0.000 0.826 197 P CB 1.166 32.579 31.700 -0.478 0.000 1.064 198 V N 0.931 120.654 119.914 -0.319 0.000 2.599 198 V HA 0.005 4.125 4.120 -0.000 0.000 0.245 198 V C 0.586 176.326 176.094 -0.590 0.000 1.046 198 V CA 1.451 63.511 62.300 -0.400 0.000 1.065 198 V CB -1.095 30.490 31.823 -0.397 0.000 0.703 198 V HN 0.625 nan 8.190 nan 0.000 0.464 199 H N -2.146 116.814 119.070 -0.182 0.000 2.768 199 H HA 0.720 5.276 4.556 -0.000 0.000 0.371 199 H C -1.272 173.978 175.328 -0.130 0.000 1.151 199 H CA -0.642 55.325 56.048 -0.136 0.000 1.165 199 H CB 2.439 32.071 29.762 -0.217 0.000 1.722 199 H HN -0.055 nan 8.280 nan 0.000 0.543 200 V N 2.527 122.429 119.914 -0.021 0.000 2.623 200 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 200 V C -1.327 174.591 176.094 -0.293 0.000 1.054 200 V CA -0.785 61.212 62.300 -0.506 0.000 0.882 200 V CB 1.058 32.206 31.823 -1.124 0.000 1.002 200 V HN 0.913 nan 8.190 nan 0.000 0.424 201 W N 3.958 124.856 121.300 -0.670 0.000 3.066 201 W HA 0.806 5.466 4.660 -0.000 0.000 0.330 201 W C -1.681 174.770 176.519 -0.112 0.000 1.253 201 W CA -0.714 56.468 57.345 -0.271 0.000 1.187 201 W CB 1.273 30.709 29.460 -0.040 0.000 1.434 201 W HN 0.671 nan 8.180 nan 0.000 0.572 202 D N -0.753 119.653 120.400 0.009 0.000 2.610 202 D HA 0.328 4.968 4.640 -0.000 0.000 0.271 202 D C -0.524 175.590 176.300 -0.311 0.000 1.174 202 D CA -0.768 53.190 54.000 -0.070 0.000 0.949 202 D CB 1.504 42.313 40.800 0.014 0.000 1.430 202 D HN 0.332 nan 8.370 nan 0.000 0.467 203 N N -1.335 117.142 118.700 -0.372 0.000 2.280 203 N HA 0.062 4.802 4.740 -0.000 0.000 0.192 203 N C -0.401 175.032 175.510 -0.128 0.000 1.109 203 N CA -0.247 52.522 53.050 -0.467 0.000 0.855 203 N CB -0.472 37.778 38.487 -0.395 0.000 0.974 203 N HN 0.563 nan 8.380 nan 0.000 0.482 204 Y N -1.533 118.746 120.300 -0.035 0.000 4.899 204 Y HA -0.388 4.162 4.550 -0.000 0.000 0.241 204 Y C 1.643 177.579 175.900 0.060 0.000 0.976 204 Y CA 1.262 59.373 58.100 0.019 0.000 1.952 204 Y CB -1.142 37.294 38.460 -0.040 0.000 1.496 204 Y HN 0.141 nan 8.280 nan 0.000 0.545 205 R N -1.541 119.053 120.500 0.157 0.000 2.306 205 R HA 0.365 4.705 4.340 -0.000 0.000 0.183 205 R C 0.063 176.660 176.300 0.495 0.000 0.937 205 R CA 0.230 56.446 56.100 0.194 0.000 1.118 205 R CB 0.558 30.822 30.300 -0.060 0.000 1.224 205 R HN 0.108 nan 8.270 nan 0.000 0.597 206 F N 0.578 120.629 119.950 0.168 0.000 2.538 206 F HA 0.427 4.954 4.527 -0.000 0.000 0.325 206 F C -0.246 175.642 175.800 0.147 0.000 1.066 206 F CA -1.129 56.977 58.000 0.176 0.000 0.946 206 F CB 2.576 41.706 39.000 0.216 0.000 1.199 206 F HN -0.179 nan 8.300 nan 0.000 0.473 207 T N 2.141 116.776 114.554 0.133 0.000 2.824 207 T HA 0.416 4.766 4.350 -0.000 0.000 0.282 207 T C -0.483 173.948 174.700 -0.448 0.000 0.993 207 T CA -0.769 61.235 62.100 -0.159 0.000 0.967 207 T CB 1.524 70.259 68.868 -0.222 0.000 0.960 207 T HN 0.422 nan 8.240 nan 0.000 0.441 208 R N 1.624 121.640 120.500 -0.808 0.000 2.346 208 R HA 0.527 4.867 4.340 -0.000 0.000 0.311 208 R C -1.153 174.663 176.300 -0.807 0.000 0.983 208 R CA -0.586 54.954 56.100 -0.932 0.000 0.880 208 R CB 0.960 30.254 30.300 -1.677 0.000 1.100 208 R HN 0.460 nan 8.270 nan 0.000 0.453 209 F N 1.456 121.103 119.950 -0.505 0.000 2.375 209 F HA 0.236 4.763 4.527 -0.000 0.000 0.361 209 F C 0.412 175.971 175.800 -0.402 0.000 1.117 209 F CA -0.635 57.102 58.000 -0.438 0.000 1.037 209 F CB 1.476 40.277 39.000 -0.332 0.000 1.192 209 F HN 0.400 nan 8.300 nan 0.000 0.452 210 E N 4.113 124.171 120.200 -0.237 0.000 2.156 210 E HA 0.505 4.855 4.350 -0.000 0.000 0.279 210 E C -1.425 174.882 176.600 -0.489 0.000 0.965 210 E CA -0.384 55.932 56.400 -0.140 0.000 0.789 210 E CB 0.924 30.756 29.700 0.219 0.000 1.098 210 E HN 0.383 nan 8.360 nan 0.000 0.397 211 F N 3.600 123.586 119.950 0.060 0.000 2.541 211 F HA 0.455 4.982 4.527 -0.000 0.000 0.331 211 F C -1.907 173.901 175.800 0.013 0.000 1.057 211 F CA -2.479 55.535 58.000 0.024 0.000 0.975 211 F CB 0.862 39.870 39.000 0.013 0.000 1.246 211 F HN 0.387 nan 8.300 nan 0.000 0.484 212 P HA 0.017 nan 4.420 nan 0.000 0.266 212 P C 0.082 177.439 177.300 0.096 0.000 1.193 212 P CA 0.376 63.531 63.100 0.091 0.000 0.770 212 P CB 0.607 32.348 31.700 0.070 0.000 0.836 213 A N 3.631 126.490 122.820 0.065 0.000 1.915 213 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 213 A C 1.551 179.163 177.584 0.047 0.000 1.198 213 A CA 2.003 54.074 52.037 0.056 0.000 0.647 213 A CB -0.962 18.062 19.000 0.039 0.000 0.825 213 A HN 0.595 nan 8.150 nan 0.000 0.456 214 N N -0.486 118.236 118.700 0.037 0.000 2.235 214 N HA 0.338 5.078 4.740 -0.000 0.000 0.209 214 N C 0.153 175.674 175.510 0.019 0.000 1.122 214 N CA 0.659 53.722 53.050 0.023 0.000 0.845 214 N CB 0.216 38.712 38.487 0.015 0.000 1.004 214 N HN 0.504 nan 8.380 nan 0.000 0.499 215 A N 0.830 123.670 122.820 0.034 0.000 2.351 215 A HA 0.193 4.513 4.320 -0.000 0.000 0.257 215 A C 0.384 177.953 177.584 -0.024 0.000 1.087 215 A CA -0.318 51.731 52.037 0.020 0.000 0.798 215 A CB 0.557 19.594 19.000 0.062 0.000 1.033 215 A HN 0.214 nan 8.150 nan 0.000 0.488 216 E N 0.597 120.765 120.200 -0.053 0.000 2.413 216 E HA 0.122 4.472 4.350 -0.000 0.000 0.263 216 E C -0.731 175.756 176.600 -0.189 0.000 1.015 216 E CA -0.018 56.327 56.400 -0.093 0.000 0.916 216 E CB 0.537 30.189 29.700 -0.080 0.000 0.947 216 E HN 0.477 nan 8.360 nan 0.000 0.440 217 L N 5.728 126.824 121.223 -0.212 0.000 2.315 217 L HA 0.214 4.554 4.340 -0.000 0.000 0.283 217 L C -1.575 175.075 176.870 -0.366 0.000 1.089 217 L CA -1.595 53.029 54.840 -0.359 0.000 0.833 217 L CB 0.317 42.231 42.059 -0.241 0.000 1.170 217 L HN 0.394 nan 8.230 nan 0.000 0.442 218 P HA 0.206 nan 4.420 nan 0.000 0.293 218 P C -1.168 175.946 177.300 -0.309 0.000 1.304 218 P CA -0.619 62.273 63.100 -0.346 0.000 0.767 218 P CB 1.078 32.571 31.700 -0.345 0.000 1.247 219 Q N -0.385 119.308 119.800 -0.177 0.000 2.257 219 Q HA 0.530 4.870 4.340 -0.000 0.000 0.262 219 Q C -1.261 174.584 176.000 -0.257 0.000 0.997 219 Q CA -0.932 54.752 55.803 -0.199 0.000 0.873 219 Q CB 1.358 30.072 28.738 -0.040 0.000 1.312 219 Q HN 0.325 nan 8.270 nan 0.000 0.450 220 V N 2.052 121.661 119.914 -0.510 0.000 2.604 220 V HA 0.741 4.861 4.120 -0.000 0.000 0.305 220 V C -1.642 174.051 176.094 -0.667 0.000 1.043 220 V CA -0.327 61.675 62.300 -0.496 0.000 0.888 220 V CB 1.204 32.577 31.823 -0.749 0.000 0.995 220 V HN 0.795 nan 8.190 nan 0.000 0.429 224 S N 3.681 119.266 115.700 -0.191 0.000 2.608 224 S HA 0.545 5.015 4.470 -0.000 0.000 0.261 224 S C 1.605 176.133 174.600 -0.120 0.000 1.314 224 S CA 0.650 58.757 58.200 -0.155 0.000 0.992 224 S CB 1.487 64.634 63.200 -0.088 0.000 0.935 224 S HN 0.772 nan 8.310 nan 0.000 0.564 225 A N 1.698 124.475 122.820 -0.070 0.000 2.084 225 A HA -0.071 4.249 4.320 -0.000 0.000 0.221 225 A C 2.365 179.938 177.584 -0.018 0.000 1.161 225 A CA 2.212 54.236 52.037 -0.021 0.000 0.653 225 A CB -1.384 17.631 19.000 0.025 0.000 0.802 225 A HN 1.299 nan 8.150 nan 0.000 0.457 226 S N -2.311 113.373 115.700 -0.025 0.000 2.522 226 S HA 0.334 4.804 4.470 -0.000 0.000 0.227 226 S C 1.549 176.133 174.600 -0.025 0.000 0.986 226 S CA 1.192 59.381 58.200 -0.019 0.000 0.929 226 S CB -0.206 62.983 63.200 -0.018 0.000 0.769 226 S HN 1.903 nan 8.310 nan 0.000 0.529 227 G N 0.848 109.624 108.800 -0.040 0.000 2.232 227 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 227 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 227 G C -0.026 174.846 174.900 -0.046 0.000 0.996 227 G CA -0.002 45.073 45.100 -0.041 0.000 0.626 227 G HN 0.585 nan 8.290 nan 0.000 0.509 228 K N 1.110 121.482 120.400 -0.046 0.000 2.144 228 K HA 0.445 4.765 4.320 -0.000 0.000 0.270 228 K C 0.170 176.737 176.600 -0.054 0.000 1.005 228 K CA -0.575 55.686 56.287 -0.044 0.000 0.932 228 K CB 1.642 34.122 32.500 -0.034 0.000 1.021 228 K HN 0.358 nan 8.250 nan 0.000 0.462 229 E N 1.411 121.582 120.200 -0.049 0.000 2.384 229 E HA 0.018 4.367 4.350 -0.000 0.000 0.266 229 E C -0.966 175.627 176.600 -0.011 0.000 1.012 229 E CA 0.335 56.712 56.400 -0.039 0.000 0.901 229 E CB 0.677 30.348 29.700 -0.049 0.000 0.967 229 E HN 0.359 nan 8.360 nan 0.000 0.435 230 T N 4.354 118.925 114.554 0.029 0.000 2.893 230 T HA 0.250 4.600 4.350 -0.000 0.000 0.293 230 T C -1.047 173.754 174.700 0.168 0.000 1.027 230 T CA -0.736 61.398 62.100 0.056 0.000 0.988 230 T CB 0.991 69.852 68.868 -0.012 0.000 1.043 230 T HN 0.396 nan 8.240 nan 0.000 0.461 231 L N 6.595 127.929 121.223 0.185 0.000 2.385 231 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 231 L C -1.894 174.996 176.870 0.033 0.000 1.106 231 L CA -1.150 53.790 54.840 0.167 0.000 0.856 231 L CB -0.097 42.068 42.059 0.177 0.000 1.186 231 L HN 0.418 nan 8.230 nan 0.000 0.453 232 P HA 0.364 nan 4.420 nan 0.000 0.310 232 P C -1.250 176.027 177.300 -0.038 0.000 1.309 232 P CA -0.702 62.394 63.100 -0.006 0.000 0.769 232 P CB 0.983 32.713 31.700 0.050 0.000 1.327 233 N N -0.700 117.980 118.700 -0.034 0.000 2.417 233 N HA 0.477 5.217 4.740 -0.000 0.000 0.300 233 N C -0.464 174.983 175.510 -0.105 0.000 1.102 233 N CA -0.184 52.832 53.050 -0.056 0.000 0.886 233 N CB 1.597 40.067 38.487 -0.028 0.000 1.203 233 N HN 0.566 nan 8.380 nan 0.000 0.496 234 S N -0.295 115.336 115.700 -0.115 0.000 2.567 234 S HA 0.472 4.942 4.470 -0.000 0.000 0.270 234 S C -1.450 173.070 174.600 -0.134 0.000 1.152 234 S CA -0.971 57.103 58.200 -0.209 0.000 0.835 234 S CB 2.049 65.095 63.200 -0.257 0.000 1.115 234 S HN 0.667 nan 8.310 nan 0.000 0.459 235 H N -0.608 118.373 119.070 -0.147 0.000 2.894 235 H HA 0.804 5.360 4.556 -0.000 0.000 0.368 235 H C -0.497 174.774 175.328 -0.094 0.000 1.181 235 H CA -0.890 55.098 56.048 -0.101 0.000 1.146 235 H CB 1.065 30.779 29.762 -0.079 0.000 1.839 235 H HN 0.956 nan 8.280 nan 0.000 0.557 236 V N 0.315 120.238 119.914 0.015 0.000 2.539 236 V HA 0.636 4.755 4.120 -0.000 0.000 0.292 236 V C 0.493 176.617 176.094 0.051 0.000 1.045 236 V CA -0.563 61.725 62.300 -0.020 0.000 0.945 236 V CB 0.700 32.516 31.823 -0.012 0.000 0.993 236 V HN 0.753 nan 8.190 nan 0.000 0.464 237 V N 1.250 121.171 119.914 0.011 0.000 3.046 237 V HA 1.117 5.237 4.120 -0.000 0.000 0.316 237 V C 0.262 176.373 176.094 0.028 0.000 1.104 237 V CA -0.123 62.200 62.300 0.037 0.000 1.006 237 V CB 1.026 32.862 31.823 0.020 0.000 1.058 237 V HN 2.699 nan 8.190 nan 0.000 0.440 238 G N 1.371 110.195 108.800 0.040 0.000 2.697 238 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 238 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 238 G C -0.108 174.816 174.900 0.040 0.000 1.179 238 G CA 0.069 45.196 45.100 0.045 0.000 0.765 238 G HN 1.079 nan 8.290 nan 0.000 0.649 239 E N 0.221 120.444 120.200 0.039 0.000 2.233 239 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 239 E C 1.711 178.329 176.600 0.030 0.000 1.004 239 E CA 1.473 57.892 56.400 0.032 0.000 0.819 239 E CB 0.044 29.762 29.700 0.031 0.000 0.738 239 E HN 0.411 nan 8.360 nan 0.000 0.478 240 N N -0.231 118.490 118.700 0.037 0.000 2.205 240 N HA 0.107 4.847 4.740 -0.000 0.000 0.201 240 N C -0.419 175.113 175.510 0.036 0.000 1.128 240 N CA 0.066 53.137 53.050 0.036 0.000 0.867 240 N CB 0.691 39.204 38.487 0.042 0.000 0.996 240 N HN 0.000 nan 8.380 nan 0.000 0.503 241 R N 0.189 120.711 120.500 0.036 0.000 3.641 241 R HA -0.198 4.142 4.340 -0.000 0.000 0.286 241 R C -0.051 176.275 176.300 0.042 0.000 1.153 241 R CA 1.107 57.225 56.100 0.029 0.000 0.775 241 R CB -2.477 27.832 30.300 0.014 0.000 1.215 241 R HN 0.613 nan 8.270 nan 0.000 0.474 242 N N -0.604 118.140 118.700 0.073 0.000 2.187 242 N HA 0.221 4.961 4.740 -0.000 0.000 0.212 242 N C -0.058 175.574 175.510 0.202 0.000 1.152 242 N CA -0.476 52.654 53.050 0.133 0.000 0.872 242 N CB 0.796 39.361 38.487 0.130 0.000 1.025 242 N HN 0.161 nan 8.380 nan 0.000 0.514 243 I N 1.486 122.126 120.570 0.116 0.000 2.418 243 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 243 I C -0.703 175.409 176.117 -0.009 0.000 1.008 243 I CA -0.869 60.474 61.300 0.071 0.000 1.104 243 I CB 2.127 40.127 38.000 -0.001 0.000 1.264 243 I HN 0.045 nan 8.210 nan 0.000 0.438 244 I N 5.839 126.422 120.570 0.020 0.000 2.304 244 I HA 0.208 4.377 4.170 -0.000 0.000 0.291 244 I C 0.240 176.210 176.117 -0.246 0.000 1.018 244 I CA -0.246 60.991 61.300 -0.105 0.000 1.260 244 I CB 1.058 39.020 38.000 -0.063 0.000 1.390 244 I HN 0.603 nan 8.210 nan 0.000 0.475 245 E N 6.639 126.567 120.200 -0.454 0.000 2.055 245 E HA 0.328 4.678 4.350 -0.000 0.000 0.274 245 E C -1.075 175.145 176.600 -0.633 0.000 0.949 245 E CA -0.602 55.440 56.400 -0.596 0.000 0.775 245 E CB 1.021 30.288 29.700 -0.723 0.000 1.097 245 E HN 0.366 nan 8.360 nan 0.000 0.404 246 V N 4.524 124.198 119.914 -0.400 0.000 2.583 246 V HA 0.033 4.153 4.120 -0.000 0.000 0.287 246 V C 0.739 176.580 176.094 -0.421 0.000 1.051 246 V CA -0.142 61.975 62.300 -0.304 0.000 1.010 246 V CB 1.352 33.115 31.823 -0.100 0.000 0.988 246 V HN 0.784 nan 8.190 nan 0.000 0.478 247 E N 1.921 121.834 120.200 -0.478 0.000 2.322 247 E HA 0.166 4.516 4.350 -0.000 0.000 0.195 247 E C 0.264 176.771 176.600 -0.154 0.000 1.198 247 E CA 0.145 56.058 56.400 -0.812 0.000 1.132 247 E CB 0.190 29.610 29.700 -0.467 0.000 1.213 247 E HN 0.750 nan 8.360 nan 0.000 0.450 248 T N -1.436 113.181 114.554 0.105 0.000 2.749 248 T HA 0.367 4.717 4.350 -0.000 0.000 0.310 248 T C -1.882 173.095 174.700 0.461 0.000 1.496 248 T CA -0.610 61.678 62.100 0.314 0.000 1.006 248 T CB 1.663 70.669 68.868 0.231 0.000 1.457 248 T HN -0.088 nan 8.240 nan 0.000 0.497 249 V N 1.249 121.436 119.914 0.455 0.000 2.914 249 V HA 1.014 5.134 4.120 -0.000 0.000 0.314 249 V C -0.845 175.524 176.094 0.457 0.000 1.084 249 V CA 0.170 62.803 62.300 0.555 0.000 0.963 249 V CB 1.579 33.693 31.823 0.484 0.000 1.025 249 V HN 1.342 nan 8.190 nan 0.000 0.432 250 A N 4.023 127.057 122.820 0.357 0.000 2.601 250 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 250 A C 0.008 177.185 177.584 -0.679 0.000 1.075 250 A CA -0.039 51.711 52.037 -0.479 0.000 0.671 250 A CB 1.625 20.135 19.000 -0.817 0.000 1.277 250 A HN 0.824 nan 8.150 nan 0.000 0.417 251 K N 0.230 119.890 120.400 -1.233 0.000 2.148 251 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 251 K C 0.523 176.981 176.600 -0.236 0.000 1.050 251 K CA 2.260 58.148 56.287 -0.665 0.000 0.942 251 K CB 0.096 32.256 32.500 -0.567 0.000 0.724 251 K HN 0.688 nan 8.250 nan 0.000 0.446 252 E N -1.777 118.213 120.200 -0.349 0.000 2.392 252 E HA 0.332 4.682 4.350 -0.000 0.000 0.279 252 E C -1.690 174.703 176.600 -0.345 0.000 0.964 252 E CA -0.863 55.460 56.400 -0.127 0.000 0.777 252 E CB 0.881 30.533 29.700 -0.079 0.000 1.249 252 E HN 0.071 nan 8.360 nan 0.000 0.449 253 W N 1.154 122.534 121.300 0.133 0.000 3.062 253 W HA 0.564 5.223 4.660 -0.000 0.000 0.336 253 W C -0.584 176.019 176.519 0.140 0.000 1.224 253 W CA -0.727 56.717 57.345 0.164 0.000 1.159 253 W CB 1.379 31.035 29.460 0.327 0.000 1.454 253 W HN 0.174 nan 8.180 nan 0.000 0.569 254 R N 1.754 122.485 120.500 0.385 0.000 2.621 254 R HA 0.627 4.966 4.340 -0.000 0.000 0.292 254 R C -1.180 175.269 176.300 0.247 0.000 0.969 254 R CA -1.027 55.236 56.100 0.271 0.000 0.887 254 R CB 1.931 32.352 30.300 0.202 0.000 1.180 254 R HN 0.537 nan 8.270 nan 0.000 0.450 255 I N 3.087 123.774 120.570 0.194 0.000 2.404 255 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 255 I C 0.143 176.337 176.117 0.128 0.000 0.992 255 I CA -0.633 60.746 61.300 0.132 0.000 1.149 255 I CB 1.469 39.576 38.000 0.179 0.000 1.315 255 I HN 0.245 nan 8.210 nan 0.000 0.446 256 R N 5.543 126.113 120.500 0.116 0.000 2.651 256 R HA 0.752 5.092 4.340 -0.000 0.000 0.278 256 R C -1.835 174.492 176.300 0.045 0.000 1.010 256 R CA -1.039 55.117 56.100 0.093 0.000 0.896 256 R CB 2.882 33.255 30.300 0.123 0.000 1.211 256 R HN 0.345 nan 8.270 nan 0.000 0.456 257 L N 1.493 122.725 121.223 0.014 0.000 2.639 257 L HA 0.460 4.800 4.340 -0.000 0.000 0.264 257 L C 0.281 177.146 176.870 -0.009 0.000 0.948 257 L CA 0.738 55.572 54.840 -0.010 0.000 0.912 257 L CB 1.746 43.779 42.059 -0.043 0.000 1.294 257 L HN 0.876 nan 8.230 nan 0.000 0.412 258 G N 3.913 112.708 108.800 -0.010 0.000 2.611 258 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.301 258 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.301 258 G C 0.332 175.225 174.900 -0.011 0.000 1.233 258 G CA 0.523 45.615 45.100 -0.012 0.000 0.993 258 G HN 0.626 nan 8.290 nan 0.000 0.553 259 D N 1.901 122.296 120.400 -0.009 0.000 2.336 259 D HA 0.198 4.838 4.640 -0.000 0.000 0.228 259 D C 0.844 177.144 176.300 0.001 0.000 1.120 259 D CA 0.384 54.380 54.000 -0.007 0.000 0.839 259 D CB 0.095 40.891 40.800 -0.007 0.000 0.932 259 D HN 0.350 nan 8.370 nan 0.000 0.509 260 K N 0.377 120.781 120.400 0.006 0.000 2.143 260 K HA 0.485 4.805 4.320 -0.000 0.000 0.272 260 K C -0.528 176.089 176.600 0.028 0.000 1.001 260 K CA -0.595 55.702 56.287 0.017 0.000 0.915 260 K CB 3.061 35.572 32.500 0.017 0.000 1.047 260 K HN -0.197 nan 8.250 nan 0.000 0.458 261 V N 2.374 122.312 119.914 0.040 0.000 2.932 261 V HA 0.442 4.562 4.120 -0.000 0.000 0.307 261 V C -1.647 174.493 176.094 0.077 0.000 1.147 261 V CA -0.721 61.613 62.300 0.058 0.000 0.951 261 V CB 2.334 34.184 31.823 0.044 0.000 1.031 261 V HN 0.468 nan 8.190 nan 0.000 0.426 262 V N 5.102 125.081 119.914 0.109 0.000 2.577 262 V HA 0.712 4.832 4.120 -0.000 0.000 0.303 262 V C 0.602 176.790 176.094 0.157 0.000 1.042 262 V CA -0.042 62.334 62.300 0.126 0.000 0.872 262 V CB 1.749 33.660 31.823 0.147 0.000 0.998 262 V HN 1.110 nan 8.190 nan 0.000 0.423 263 G N 3.156 112.042 108.800 0.144 0.000 2.390 263 G HA2 0.545 4.504 3.960 -0.000 0.000 0.270 263 G HA3 0.545 4.504 3.960 -0.000 0.000 0.270 263 G C -0.867 174.161 174.900 0.214 0.000 1.211 263 G CA -0.211 44.990 45.100 0.169 0.000 0.842 263 G HN 0.574 nan 8.290 nan 0.000 0.519 264 V N 2.726 122.821 119.914 0.301 0.000 2.577 264 V HA 0.558 4.678 4.120 -0.000 0.000 0.303 264 V C 0.023 176.364 176.094 0.413 0.000 1.042 264 V CA -0.898 61.611 62.300 0.349 0.000 0.872 264 V CB 1.826 33.893 31.823 0.406 0.000 0.998 264 V HN 0.876 nan 8.190 nan 0.000 0.423 265 R N 3.330 124.034 120.500 0.340 0.000 2.599 265 R HA 0.468 4.808 4.340 -0.000 0.000 0.295 265 R C -0.673 175.744 176.300 0.195 0.000 0.963 265 R CA -0.658 55.597 56.100 0.258 0.000 0.883 265 R CB 1.322 31.707 30.300 0.142 0.000 1.171 265 R HN 0.717 nan 8.270 nan 0.000 0.450 266 N N 3.174 121.927 118.700 0.088 0.000 2.437 266 N HA 0.068 4.808 4.740 -0.000 0.000 0.243 266 N C -0.548 174.866 175.510 -0.159 0.000 1.041 266 N CA -0.151 52.722 53.050 -0.294 0.000 0.940 266 N CB 0.859 39.288 38.487 -0.097 0.000 1.133 266 N HN 0.571 nan 8.380 nan 0.000 0.506 267 N N 2.286 120.866 118.700 -0.201 0.000 2.461 267 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 267 N C -0.342 175.154 175.510 -0.022 0.000 1.134 267 N CA 0.342 53.357 53.050 -0.059 0.000 0.878 267 N CB -0.076 38.394 38.487 -0.028 0.000 0.972 267 N HN 0.546 nan 8.380 nan 0.000 0.456 268 N N 0.096 118.770 118.700 -0.043 0.000 2.646 268 N HA 0.035 4.775 4.740 -0.000 0.000 0.296 268 N C -1.533 174.057 175.510 0.133 0.000 1.886 268 N CA -0.494 52.584 53.050 0.047 0.000 0.855 268 N CB -0.315 38.198 38.487 0.044 0.000 1.336 268 N HN -0.108 nan 8.380 nan 0.000 0.496 269 F N 2.239 122.193 119.950 0.007 0.000 2.471 269 F HA 0.542 5.069 4.527 -0.000 0.000 0.365 269 F C 0.079 175.940 175.800 0.101 0.000 1.095 269 F CA -0.735 57.301 58.000 0.060 0.000 1.174 269 F CB 0.490 39.517 39.000 0.046 0.000 1.105 269 F HN 0.272 nan 8.300 nan 0.000 0.535 270 A N 8.746 131.393 122.820 -0.288 0.000 3.317 270 A HA 0.418 4.738 4.320 -0.000 0.000 0.307 270 A C -2.723 174.643 177.584 -0.363 0.000 1.003 270 A CA -1.328 50.538 52.037 -0.285 0.000 0.882 270 A CB -0.598 18.363 19.000 -0.065 0.000 1.136 270 A HN 0.520 nan 8.150 nan 0.000 0.488 271 P HA 0.299 nan 4.420 nan 0.000 0.267 271 P C 1.051 178.227 177.300 -0.207 0.000 1.200 271 P CA 1.881 64.755 63.100 -0.377 0.000 0.772 271 P CB 1.242 32.705 31.700 -0.395 0.000 0.855 272 G N 1.842 110.573 108.800 -0.115 0.000 2.493 272 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.206 272 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.206 272 G C 0.071 174.899 174.900 -0.121 0.000 1.109 272 G CA -0.463 44.572 45.100 -0.108 0.000 0.689 272 G HN 0.630 nan 8.290 nan 0.000 0.516 273 R N 1.095 121.496 120.500 -0.165 0.000 2.528 273 R HA 0.594 4.934 4.340 -0.000 0.000 0.271 273 R C 1.368 177.575 176.300 -0.155 0.000 1.056 273 R CA -0.034 55.923 56.100 -0.239 0.000 1.117 273 R CB 0.142 30.147 30.300 -0.492 0.000 1.085 273 R HN 1.686 nan 8.270 nan 0.000 0.530 274 G N -0.417 108.284 108.800 -0.166 0.000 2.148 274 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 274 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 274 G C 0.318 175.207 174.900 -0.019 0.000 0.981 274 G CA 0.395 45.459 45.100 -0.061 0.000 0.670 274 G HN 0.910 nan 8.290 nan 0.000 0.528 275 A N -0.651 122.152 122.820 -0.029 0.000 2.407 275 A HA 0.739 5.059 4.320 -0.000 0.000 0.248 275 A C 0.723 178.288 177.584 -0.033 0.000 1.082 275 A CA 0.498 52.525 52.037 -0.017 0.000 0.785 275 A CB 0.950 19.943 19.000 -0.011 0.000 1.020 275 A HN 1.963 nan 8.150 nan 0.000 0.489 276 V N -1.047 118.847 119.914 -0.034 0.000 2.680 276 V HA 0.828 4.947 4.120 -0.000 0.000 0.309 276 V C 0.194 176.274 176.094 -0.023 0.000 1.052 276 V CA -0.071 62.207 62.300 -0.038 0.000 0.908 276 V CB 1.609 33.399 31.823 -0.056 0.000 1.001 276 V HN 1.549 nan 8.190 nan 0.000 0.431 277 A N 2.377 125.185 122.820 -0.019 0.000 2.827 277 A HA 0.465 4.785 4.320 -0.000 0.000 0.300 277 A C 1.054 178.633 177.584 -0.008 0.000 1.237 277 A CA 0.423 52.455 52.037 -0.010 0.000 0.964 277 A CB -0.065 18.929 19.000 -0.009 0.000 1.143 277 A HN 0.999 nan 8.150 nan 0.000 0.554 278 T N -1.332 113.216 114.554 -0.011 0.000 3.014 278 T HA 0.342 4.692 4.350 -0.000 0.000 0.250 278 T C 1.562 176.261 174.700 -0.001 0.000 1.060 278 T CA 1.396 63.491 62.100 -0.009 0.000 1.040 278 T CB -0.044 68.813 68.868 -0.018 0.000 0.971 278 T HN 1.459 nan 8.240 nan 0.000 0.497 279 G N 1.686 110.488 108.800 0.004 0.000 2.179 279 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 279 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 279 G C 0.411 175.322 174.900 0.019 0.000 0.977 279 G CA 0.925 46.033 45.100 0.015 0.000 0.641 279 G HN 0.954 nan 8.290 nan 0.000 0.533 280 T N -4.212 110.346 114.554 0.006 0.000 2.804 280 T HA 0.805 5.155 4.350 -0.000 0.000 0.290 280 T C 1.305 175.991 174.700 -0.025 0.000 1.099 280 T CA 0.516 62.621 62.100 0.009 0.000 1.011 280 T CB 1.439 70.309 68.868 0.004 0.000 1.291 280 T HN 1.433 nan 8.240 nan 0.000 0.523 281 A N 0.529 123.330 122.820 -0.032 0.000 2.172 281 A HA 0.356 4.676 4.320 -0.000 0.000 0.216 281 A C 1.323 178.810 177.584 -0.161 0.000 1.154 281 A CA 0.844 52.775 52.037 -0.178 0.000 0.701 281 A CB -0.802 18.128 19.000 -0.117 0.000 0.789 281 A HN 0.963 nan 8.150 nan 0.000 0.465 282 S N -1.141 114.514 115.700 -0.075 0.000 2.501 282 S HA 0.541 5.011 4.470 -0.000 0.000 0.301 282 S C -2.280 172.292 174.600 -0.048 0.000 1.096 282 S CA -1.603 56.564 58.200 -0.055 0.000 1.063 282 S CB 1.548 64.736 63.200 -0.021 0.000 1.042 282 S HN 0.025 nan 8.310 nan 0.000 0.494 283 P HA 0.128 nan 4.420 nan 0.000 0.233 283 P C -0.026 177.260 177.300 -0.023 0.000 1.167 283 P CA 0.714 63.792 63.100 -0.037 0.000 0.770 283 P CB 0.125 31.802 31.700 -0.038 0.000 0.837 284 D N -1.667 118.722 120.400 -0.018 0.000 2.441 284 D HA 0.104 4.744 4.640 -0.000 0.000 0.210 284 D C 0.218 176.515 176.300 -0.006 0.000 1.102 284 D CA 0.377 54.371 54.000 -0.010 0.000 0.840 284 D CB 0.988 41.785 40.800 -0.005 0.000 0.990 284 D HN 0.015 nan 8.370 nan 0.000 0.505 285 V N 1.658 121.568 119.914 -0.007 0.000 2.680 285 V HA 0.473 4.593 4.120 -0.000 0.000 0.309 285 V C -0.014 176.078 176.094 -0.004 0.000 1.052 285 V CA -1.009 61.289 62.300 -0.003 0.000 0.908 285 V CB 2.627 34.450 31.823 0.000 0.000 1.001 285 V HN 0.033 nan 8.190 nan 0.000 0.431 286 R N 3.202 123.702 120.500 -0.002 0.000 2.750 286 R HA 0.712 5.052 4.340 -0.000 0.000 0.281 286 R C -0.636 175.666 176.300 0.003 0.000 0.972 286 R CA -0.951 55.149 56.100 -0.001 0.000 0.912 286 R CB 2.185 32.483 30.300 -0.002 0.000 1.187 286 R HN 0.651 nan 8.270 nan 0.000 0.464 287 R N 2.253 122.756 120.500 0.005 0.000 2.308 287 R HA 0.364 4.704 4.340 -0.000 0.000 0.305 287 R C -1.214 175.090 176.300 0.007 0.000 1.053 287 R CA -0.425 55.681 56.100 0.008 0.000 0.957 287 R CB 1.236 31.544 30.300 0.013 0.000 1.022 287 R HN 0.496 nan 8.270 nan 0.000 0.461 288 V N 4.509 124.427 119.914 0.007 0.000 2.588 288 V HA 0.181 4.301 4.120 -0.000 0.000 0.304 288 V C -0.414 175.683 176.094 0.006 0.000 1.042 288 V CA -0.795 61.509 62.300 0.005 0.000 0.877 288 V CB 1.734 33.560 31.823 0.004 0.000 0.996 288 V HN 0.765 nan 8.190 nan 0.000 0.425 289 Q N 3.595 123.398 119.800 0.006 0.000 2.307 289 Q HA 0.438 4.778 4.340 -0.000 0.000 0.259 289 Q C -0.068 175.935 176.000 0.005 0.000 0.998 289 Q CA -0.221 55.586 55.803 0.006 0.000 0.923 289 Q CB 1.125 29.867 28.738 0.006 0.000 1.196 289 Q HN 0.796 nan 8.270 nan 0.000 0.416 290 I N 0.000 120.573 120.570 0.005 0.000 2.984 290 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 290 I CA 0.000 61.303 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