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 1t3m_1_D DATA FIRST_RESID 178 DATA SEQUENCE TVGAVALDLD GNLAAATSTG GMTNKLPGRV GDSPLVGAGC YANNASVAVS DATA SEQUENCE CTGTGEVFIR ALAAYDIAAL MDYGGLSLAE ACERVVMEKL PALGGSGGLI DATA SEQUENCE AIDHEGNVAL PFNTEGMYRA WGYAGDTPTT GIYR 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 178 T HA 0.000 nan 4.350 nan 0.000 0.228 178 T C 0.000 174.682 174.700 -0.030 0.000 1.109 178 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 178 T CB 0.000 68.826 68.868 -0.069 0.000 0.612 179 V N -0.664 119.231 119.914 -0.031 0.000 3.130 179 V HA 1.132 5.257 4.120 0.008 0.000 0.310 179 V C -0.202 175.879 176.094 -0.022 0.000 1.158 179 V CA -0.256 62.030 62.300 -0.024 0.000 1.029 179 V CB 1.773 33.581 31.823 -0.026 0.000 1.057 179 V HN 1.510 nan 8.190 nan 0.000 0.436 180 G N 0.008 108.799 108.800 -0.014 0.000 2.559 180 G HA2 0.960 4.925 3.960 0.008 0.000 0.291 180 G HA3 0.960 4.925 3.960 0.008 0.000 0.291 180 G C -1.190 173.710 174.900 -0.001 0.000 1.424 180 G CA -0.186 44.909 45.100 -0.008 0.000 0.786 180 G HN 2.047 nan 8.290 nan 0.000 0.485 181 A N -1.019 121.802 122.820 0.002 0.000 2.574 181 A HA 0.923 5.248 4.320 0.008 0.000 0.297 181 A C -0.737 176.851 177.584 0.005 0.000 1.062 181 A CA -0.087 51.953 52.037 0.005 0.000 0.686 181 A CB 1.626 20.627 19.000 0.001 0.000 1.285 181 A HN 2.261 nan 8.150 nan 0.000 0.403 182 V N -1.718 118.200 119.914 0.006 0.000 2.876 182 V HA 1.037 5.162 4.120 0.008 0.000 0.312 182 V C -0.137 175.955 176.094 -0.003 0.000 1.085 182 V CA -0.324 61.977 62.300 0.001 0.000 0.945 182 V CB 1.150 32.974 31.823 0.002 0.000 1.017 182 V HN 2.424 nan 8.190 nan 0.000 0.428 183 A N 3.330 126.147 122.820 -0.005 0.000 2.574 183 A HA 0.875 5.200 4.320 0.008 0.000 0.297 183 A C -1.658 175.926 177.584 0.001 0.000 1.062 183 A CA -0.588 51.447 52.037 -0.004 0.000 0.686 183 A CB 1.915 20.915 19.000 -0.000 0.000 1.285 183 A HN 1.815 nan 8.150 nan 0.000 0.403 184 L N 2.189 123.417 121.223 0.007 0.000 2.325 184 L HA 0.717 5.062 4.340 0.008 0.000 0.281 184 L C -0.586 176.303 176.870 0.032 0.000 1.004 184 L CA -0.284 54.571 54.840 0.024 0.000 0.823 184 L CB 1.368 43.448 42.059 0.035 0.000 1.236 184 L HN 0.849 nan 8.230 nan 0.000 0.415 185 D N 3.265 123.682 120.400 0.030 0.000 2.487 185 D HA 0.217 4.862 4.640 0.008 0.000 0.262 185 D C 0.872 177.195 176.300 0.038 0.000 1.130 185 D CA -0.472 53.547 54.000 0.031 0.000 1.038 185 D CB 0.634 41.447 40.800 0.020 0.000 1.142 185 D HN 0.516 nan 8.370 nan 0.000 0.575 186 L N -0.666 120.578 121.223 0.035 0.000 2.362 186 L HA -0.028 4.317 4.340 0.008 0.000 0.219 186 L C 0.855 177.744 176.870 0.031 0.000 1.134 186 L CA 0.876 55.738 54.840 0.037 0.000 0.807 186 L CB -0.295 41.783 42.059 0.032 0.000 0.927 186 L HN 0.353 nan 8.230 nan 0.000 0.447 187 D N -0.127 120.289 120.400 0.027 0.000 2.339 187 D HA 0.091 4.736 4.640 0.008 0.000 0.217 187 D C 1.635 177.952 176.300 0.028 0.000 1.050 187 D CA 0.948 54.962 54.000 0.024 0.000 0.856 187 D CB 0.781 41.592 40.800 0.017 0.000 0.922 187 D HN 0.348 nan 8.370 nan 0.000 0.518 188 G N 1.168 109.989 108.800 0.036 0.000 2.175 188 G HA2 -0.272 3.693 3.960 0.008 0.000 0.244 188 G HA3 -0.272 3.693 3.960 0.008 0.000 0.244 188 G C 0.141 175.064 174.900 0.037 0.000 0.982 188 G CA -0.335 44.792 45.100 0.044 0.000 0.641 188 G HN 0.351 nan 8.290 nan 0.000 0.527 189 N N 0.032 118.747 118.700 0.025 0.000 2.530 189 N HA 0.603 5.348 4.740 0.008 0.000 0.273 189 N C 0.012 175.529 175.510 0.013 0.000 1.173 189 N CA -0.180 52.878 53.050 0.013 0.000 0.967 189 N CB 1.098 39.588 38.487 0.005 0.000 1.109 189 N HN 0.253 nan 8.380 nan 0.000 0.453 190 L N 1.635 122.860 121.223 0.003 0.000 2.325 190 L HA 0.786 5.130 4.340 0.008 0.000 0.278 190 L C -0.251 176.602 176.870 -0.027 0.000 1.023 190 L CA -0.627 54.211 54.840 -0.005 0.000 0.811 190 L CB 1.459 43.518 42.059 -0.000 0.000 1.249 190 L HN 0.596 nan 8.230 nan 0.000 0.431 191 A N 2.434 125.239 122.820 -0.024 0.000 2.572 191 A HA 0.955 5.280 4.320 0.008 0.000 0.295 191 A C -1.442 176.126 177.584 -0.026 0.000 1.072 191 A CA -0.375 51.642 52.037 -0.034 0.000 0.691 191 A CB 1.981 20.966 19.000 -0.024 0.000 1.291 191 A HN 0.750 nan 8.150 nan 0.000 0.404 192 A N -0.152 122.650 122.820 -0.029 0.000 2.498 192 A HA 1.018 5.343 4.320 0.008 0.000 0.298 192 A C -0.444 177.137 177.584 -0.005 0.000 1.075 192 A CA -0.027 52.005 52.037 -0.009 0.000 0.714 192 A CB 1.538 20.541 19.000 0.004 0.000 1.299 192 A HN 2.635 nan 8.150 nan 0.000 0.407 193 A N 0.514 123.335 122.820 0.001 0.000 2.574 193 A HA 0.891 5.216 4.320 0.008 0.000 0.297 193 A C -0.625 176.960 177.584 0.001 0.000 1.062 193 A CA -0.395 51.642 52.037 0.000 0.000 0.686 193 A CB 1.521 20.518 19.000 -0.005 0.000 1.285 193 A HN 1.151 nan 8.150 nan 0.000 0.403 194 T N 0.798 115.351 114.554 -0.000 0.000 2.933 194 T HA 0.746 5.101 4.350 0.008 0.000 0.305 194 T C -0.719 173.974 174.700 -0.011 0.000 1.092 194 T CA -0.469 61.627 62.100 -0.007 0.000 1.008 194 T CB 1.671 70.536 68.868 -0.005 0.000 1.102 194 T HN 1.075 nan 8.240 nan 0.000 0.469 195 S N 1.055 116.744 115.700 -0.018 0.000 2.536 195 S HA 0.834 5.309 4.470 0.008 0.000 0.271 195 S C -1.160 173.425 174.600 -0.024 0.000 1.134 195 S CA -0.447 57.742 58.200 -0.019 0.000 0.897 195 S CB 2.006 65.196 63.200 -0.017 0.000 1.094 195 S HN 0.869 nan 8.310 nan 0.000 0.473 196 T N 1.495 116.036 114.554 -0.023 0.000 2.853 196 T HA 0.604 4.959 4.350 0.008 0.000 0.311 196 T C 0.716 175.404 174.700 -0.020 0.000 1.307 196 T CA 0.159 62.243 62.100 -0.025 0.000 1.019 196 T CB 1.181 70.029 68.868 -0.033 0.000 1.264 196 T HN 0.794 nan 8.240 nan 0.000 0.497 197 G N 0.252 109.040 108.800 -0.019 0.000 3.088 197 G HA2 0.525 4.490 3.960 0.008 0.000 0.217 197 G HA3 0.525 4.490 3.960 0.008 0.000 0.217 197 G C 0.961 175.852 174.900 -0.014 0.000 1.159 197 G CA 0.533 45.624 45.100 -0.015 0.000 0.760 197 G HN 1.538 nan 8.290 nan 0.000 0.550 198 G N -0.069 108.721 108.800 -0.017 0.000 2.466 198 G HA2 -0.134 3.831 3.960 0.008 0.000 0.218 198 G HA3 -0.134 3.831 3.960 0.008 0.000 0.218 198 G C -0.327 174.565 174.900 -0.012 0.000 1.237 198 G CA -0.192 44.900 45.100 -0.014 0.000 0.954 198 G HN 0.415 nan 8.290 nan 0.000 0.580 199 M N 0.442 120.038 119.600 -0.007 0.000 2.535 199 M HA 0.496 4.981 4.480 0.008 0.000 0.314 199 M C 0.254 176.554 176.300 0.000 0.000 1.153 199 M CA -0.619 54.679 55.300 -0.003 0.000 0.924 199 M CB 2.368 34.968 32.600 -0.000 0.000 1.710 199 M HN 0.549 nan 8.290 nan 0.000 0.451 200 T N 2.060 116.616 114.554 0.002 0.000 2.908 200 T HA 0.019 4.374 4.350 0.008 0.000 0.301 200 T C 0.803 175.506 174.700 0.004 0.000 1.019 200 T CA 0.729 62.831 62.100 0.003 0.000 1.152 200 T CB -0.179 68.693 68.868 0.006 0.000 0.966 200 T HN 0.945 nan 8.240 nan 0.000 0.540 201 N N 0.644 119.347 118.700 0.004 0.000 2.829 201 N HA -0.180 4.565 4.740 0.008 0.000 0.250 201 N C 0.110 175.623 175.510 0.004 0.000 1.090 201 N CA 0.269 53.321 53.050 0.004 0.000 0.781 201 N CB -0.507 37.983 38.487 0.006 0.000 1.124 201 N HN 0.603 nan 8.380 nan 0.000 0.559 202 K N 1.233 121.635 120.400 0.003 0.000 2.485 202 K HA -0.003 4.322 4.320 0.008 0.000 0.277 202 K C 0.289 176.891 176.600 0.004 0.000 0.990 202 K CA -0.262 56.028 56.287 0.004 0.000 0.994 202 K CB 0.350 32.851 32.500 0.002 0.000 0.906 202 K HN 0.209 nan 8.250 nan 0.000 0.488 203 L N 7.347 128.573 121.223 0.005 0.000 2.562 203 L HA 0.098 4.443 4.340 0.008 0.000 0.271 203 L C -2.256 174.616 176.870 0.004 0.000 1.167 203 L CA -0.943 53.900 54.840 0.005 0.000 0.917 203 L CB 0.113 42.175 42.059 0.006 0.000 1.187 203 L HN 0.530 nan 8.230 nan 0.000 0.482 204 P HA 0.181 nan 4.420 nan 0.000 0.262 204 P C 0.646 177.948 177.300 0.003 0.000 1.182 204 P CA 1.089 64.190 63.100 0.002 0.000 0.761 204 P CB 0.586 32.287 31.700 0.002 0.000 0.795 205 G N 1.918 110.720 108.800 0.002 0.000 2.213 205 G HA2 -0.239 3.726 3.960 0.008 0.000 0.236 205 G HA3 -0.239 3.726 3.960 0.008 0.000 0.236 205 G C 0.471 175.374 174.900 0.004 0.000 0.991 205 G CA -0.430 44.671 45.100 0.003 0.000 0.629 205 G HN 0.701 nan 8.290 nan 0.000 0.517 206 R N 0.788 121.290 120.500 0.004 0.000 2.570 206 R HA 0.416 4.761 4.340 0.008 0.000 0.277 206 R C -0.557 175.746 176.300 0.005 0.000 1.039 206 R CA 0.446 56.550 56.100 0.006 0.000 1.065 206 R CB 0.597 30.901 30.300 0.007 0.000 0.964 206 R HN 0.282 nan 8.270 nan 0.000 0.428 207 V N 4.145 124.064 119.914 0.008 0.000 2.487 207 V HA 0.469 4.594 4.120 0.008 0.000 0.298 207 V C 0.866 176.966 176.094 0.010 0.000 1.028 207 V CA -0.547 61.758 62.300 0.007 0.000 0.860 207 V CB 1.663 33.491 31.823 0.008 0.000 0.991 207 V HN 0.983 nan 8.190 nan 0.000 0.427 208 G N 2.126 110.929 108.800 0.005 0.000 2.736 208 G HA2 0.301 4.266 3.960 0.008 0.000 0.229 208 G HA3 0.301 4.266 3.960 0.008 0.000 0.229 208 G C 0.601 175.507 174.900 0.011 0.000 1.380 208 G CA 0.401 45.505 45.100 0.007 0.000 1.040 208 G HN 0.698 nan 8.290 nan 0.000 0.568 209 D N -0.813 119.590 120.400 0.004 0.000 2.277 209 D HA -0.059 4.586 4.640 0.008 0.000 0.208 209 D C 2.091 178.395 176.300 0.007 0.000 0.962 209 D CA 1.033 55.048 54.000 0.025 0.000 0.865 209 D CB -0.235 40.597 40.800 0.053 0.000 0.939 209 D HN 0.196 nan 8.370 nan 0.000 0.510 210 S N 1.597 117.283 115.700 -0.023 0.000 2.374 210 S HA -0.083 4.392 4.470 0.008 0.000 0.227 210 S C -0.729 173.873 174.600 0.004 0.000 1.037 210 S CA 1.497 59.685 58.200 -0.020 0.000 1.024 210 S CB -0.931 62.249 63.200 -0.033 0.000 0.861 210 S HN 0.447 nan 8.310 nan 0.000 0.456 211 P HA 0.211 nan 4.420 nan 0.000 0.255 211 P C -0.379 176.935 177.300 0.024 0.000 1.248 211 P CA 0.323 63.430 63.100 0.013 0.000 0.807 211 P CB -0.085 31.619 31.700 0.007 0.000 1.150 212 L N 0.663 121.906 121.223 0.033 0.000 2.257 212 L HA 0.285 4.630 4.340 0.008 0.000 0.290 212 L C 0.405 177.313 176.870 0.063 0.000 1.044 212 L CA -1.134 53.731 54.840 0.041 0.000 0.810 212 L CB 1.819 43.902 42.059 0.040 0.000 1.193 212 L HN -0.327 nan 8.230 nan 0.000 0.425 213 V N 3.650 123.603 119.914 0.066 0.000 2.617 213 V HA 0.089 4.214 4.120 0.008 0.000 0.304 213 V C 1.360 177.522 176.094 0.113 0.000 1.040 213 V CA 1.665 64.030 62.300 0.109 0.000 1.149 213 V CB 0.496 32.377 31.823 0.097 0.000 0.914 213 V HN 1.159 nan 8.190 nan 0.000 0.487 214 G N 3.625 112.540 108.800 0.192 0.000 2.284 214 G HA2 -0.245 3.720 3.960 0.008 0.000 0.247 214 G HA3 -0.245 3.720 3.960 0.008 0.000 0.247 214 G C 0.824 175.795 174.900 0.118 0.000 1.012 214 G CA 0.671 45.843 45.100 0.120 0.000 0.618 214 G HN 1.265 nan 8.290 nan 0.000 0.521 215 A N -0.187 122.704 122.820 0.119 0.000 1.919 215 A HA 0.645 4.970 4.320 0.008 0.000 0.211 215 A C 2.407 180.096 177.584 0.174 0.000 1.310 215 A CA 1.643 53.764 52.037 0.139 0.000 0.651 215 A CB -0.520 18.549 19.000 0.115 0.000 0.996 215 A HN 1.514 nan 8.150 nan 0.000 0.479 216 G N -2.060 106.813 108.800 0.121 0.000 3.159 216 G HA2 0.358 4.323 3.960 0.008 0.000 0.232 216 G HA3 0.358 4.323 3.960 0.008 0.000 0.232 216 G C -0.038 174.915 174.900 0.088 0.000 1.116 216 G CA 0.778 45.928 45.100 0.084 0.000 0.767 216 G HN 0.765 nan 8.290 nan 0.000 0.547 217 C N -0.372 119.003 119.300 0.125 0.000 2.931 217 C HA 0.768 5.233 4.460 0.008 0.000 0.370 217 C C -2.169 172.952 174.990 0.219 0.000 1.071 217 C CA -1.176 57.917 59.018 0.124 0.000 1.266 217 C CB 0.531 28.314 27.740 0.071 0.000 1.691 217 C HN 0.308 nan 8.230 nan 0.000 0.511 218 Y N 3.755 124.091 120.300 0.061 0.000 2.521 218 Y HA 0.724 5.279 4.550 0.008 0.000 0.332 218 Y C -0.798 175.136 175.900 0.056 0.000 1.121 218 Y CA 0.287 58.434 58.100 0.077 0.000 1.037 218 Y CB 1.794 40.330 38.460 0.126 0.000 1.330 218 Y HN 1.175 nan 8.280 nan 0.000 0.452 219 A N 4.742 127.131 122.820 -0.718 0.000 2.459 219 A HA 0.675 5.000 4.320 0.008 0.000 0.296 219 A C -1.991 175.230 177.584 -0.605 0.000 1.039 219 A CA -0.667 51.091 52.037 -0.465 0.000 0.698 219 A CB 1.536 20.409 19.000 -0.211 0.000 1.261 219 A HN 0.630 nan 8.150 nan 0.000 0.405 220 N N 1.631 120.149 118.700 -0.304 0.000 2.519 220 N HA 0.160 4.905 4.740 0.008 0.000 0.291 220 N C -0.307 175.179 175.510 -0.040 0.000 1.107 220 N CA -0.444 52.520 53.050 -0.144 0.000 0.904 220 N CB 1.486 39.970 38.487 -0.004 0.000 1.500 220 N HN 0.501 nan 8.380 nan 0.000 0.510 221 N N 1.983 120.661 118.700 -0.036 0.000 2.205 221 N HA -0.100 4.645 4.740 0.008 0.000 0.186 221 N C 1.320 176.811 175.510 -0.032 0.000 1.015 221 N CA 1.405 54.448 53.050 -0.012 0.000 0.862 221 N CB 0.007 38.486 38.487 -0.014 0.000 0.986 221 N HN 0.687 nan 8.380 nan 0.000 0.429 222 A N -0.631 122.152 122.820 -0.063 0.000 2.206 222 A HA 0.063 4.388 4.320 0.008 0.000 0.211 222 A C 1.856 179.346 177.584 -0.157 0.000 1.158 222 A CA 1.417 53.358 52.037 -0.160 0.000 0.761 222 A CB -0.044 18.901 19.000 -0.093 0.000 0.801 222 A HN 0.434 nan 8.150 nan 0.000 0.473 223 S N -3.129 112.575 115.700 0.006 0.000 4.640 223 S HA 0.510 4.985 4.470 0.008 0.000 0.157 223 S C -0.003 174.686 174.600 0.148 0.000 0.963 223 S CA 0.464 58.720 58.200 0.094 0.000 1.235 223 S CB 0.287 63.503 63.200 0.026 0.000 1.848 223 S HN 0.854 nan 8.310 nan 0.000 0.751 224 V N 0.625 120.602 119.914 0.104 0.000 3.178 224 V HA 0.817 4.942 4.120 0.008 0.000 0.302 224 V C -1.782 174.356 176.094 0.074 0.000 1.262 224 V CA -0.297 62.054 62.300 0.085 0.000 1.030 224 V CB 1.870 33.733 31.823 0.067 0.000 1.074 224 V HN 1.144 nan 8.190 nan 0.000 0.438 225 A N 3.854 126.701 122.820 0.045 0.000 2.318 225 A HA 0.904 5.228 4.320 0.008 0.000 0.324 225 A C -1.325 176.292 177.584 0.055 0.000 1.170 225 A CA -0.480 51.574 52.037 0.028 0.000 0.810 225 A CB 1.595 20.594 19.000 -0.001 0.000 1.198 225 A HN 1.128 nan 8.150 nan 0.000 0.484 226 V N 1.312 121.278 119.914 0.088 0.000 2.760 226 V HA 0.696 4.821 4.120 0.008 0.000 0.309 226 V C -0.148 176.000 176.094 0.090 0.000 1.077 226 V CA -0.489 61.868 62.300 0.096 0.000 0.910 226 V CB 2.063 33.967 31.823 0.134 0.000 1.008 226 V HN 0.951 nan 8.190 nan 0.000 0.424 227 S N 3.130 118.870 115.700 0.067 0.000 2.561 227 S HA 0.664 5.139 4.470 0.008 0.000 0.303 227 S C -0.587 174.041 174.600 0.047 0.000 1.110 227 S CA -0.316 57.914 58.200 0.050 0.000 1.034 227 S CB 0.963 64.178 63.200 0.024 0.000 1.010 227 S HN 0.826 nan 8.310 nan 0.000 0.482 228 C N 2.284 121.600 119.300 0.027 0.000 2.401 228 C HA 0.968 5.433 4.460 0.008 0.000 0.356 228 C C 0.379 175.255 174.990 -0.191 0.000 1.192 228 C CA -0.491 58.513 59.018 -0.023 0.000 2.028 228 C CB 1.374 29.132 27.740 0.030 0.000 2.344 228 C HN 0.890 nan 8.230 nan 0.000 0.525 229 T N -0.042 114.314 114.554 -0.330 0.000 3.172 229 T HA 0.689 5.044 4.350 0.008 0.000 0.320 229 T C -0.429 173.968 174.700 -0.505 0.000 1.085 229 T CA 0.639 62.526 62.100 -0.354 0.000 1.052 229 T CB 0.994 69.765 68.868 -0.161 0.000 1.107 229 T HN 1.503 nan 8.240 nan 0.000 0.458 230 G N 1.926 110.409 108.800 -0.528 0.000 2.392 230 G HA2 0.413 4.378 3.960 0.008 0.000 0.260 230 G HA3 0.413 4.378 3.960 0.008 0.000 0.260 230 G C -0.391 174.418 174.900 -0.151 0.000 1.226 230 G CA 0.041 44.961 45.100 -0.300 0.000 0.913 230 G HN 1.250 nan 8.290 nan 0.000 0.483 231 T N 0.079 114.671 114.554 0.064 0.000 2.840 231 T HA 0.443 4.798 4.350 0.008 0.000 0.276 231 T C 1.793 176.590 174.700 0.162 0.000 0.912 231 T CA 0.876 63.040 62.100 0.107 0.000 1.116 231 T CB 0.622 69.577 68.868 0.145 0.000 0.895 231 T HN 1.559 nan 8.240 nan 0.000 0.570 232 G N 3.367 112.193 108.800 0.044 0.000 2.599 232 G HA2 -0.299 3.666 3.960 0.008 0.000 0.219 232 G HA3 -0.299 3.666 3.960 0.008 0.000 0.219 232 G C 1.275 176.252 174.900 0.129 0.000 1.193 232 G CA 0.944 46.069 45.100 0.040 0.000 0.778 232 G HN 0.667 nan 8.290 nan 0.000 0.589 233 E N -0.123 120.137 120.200 0.101 0.000 2.086 233 E HA -0.122 4.233 4.350 0.008 0.000 0.200 233 E C 2.778 179.450 176.600 0.120 0.000 1.012 233 E CA 1.207 57.662 56.400 0.091 0.000 0.812 233 E CB -0.556 29.182 29.700 0.063 0.000 0.743 233 E HN 0.319 nan 8.360 nan 0.000 0.453 234 V N 0.052 120.061 119.914 0.159 0.000 2.548 234 V HA -0.177 3.948 4.120 0.008 0.000 0.249 234 V C 1.725 177.880 176.094 0.102 0.000 1.055 234 V CA 1.343 63.706 62.300 0.104 0.000 1.065 234 V CB -0.517 31.346 31.823 0.065 0.000 0.681 234 V HN 0.187 nan 8.190 nan 0.000 0.462 235 F N -0.200 119.760 119.950 0.017 0.000 2.365 235 F HA -0.032 4.501 4.527 0.010 0.000 0.300 235 F C 2.046 177.858 175.800 0.019 0.000 1.090 235 F CA 1.121 59.133 58.000 0.020 0.000 1.408 235 F CB -0.566 38.447 39.000 0.023 0.000 1.060 235 F HN 0.106 nan 8.300 nan 0.000 0.534 236 I N -0.542 120.141 120.570 0.188 0.000 2.277 236 I HA -0.209 3.966 4.170 0.008 0.000 0.243 236 I C 2.345 178.500 176.117 0.063 0.000 1.094 236 I CA 0.972 62.336 61.300 0.107 0.000 1.393 236 I CB -0.381 37.667 38.000 0.080 0.000 1.078 236 I HN -0.051 nan 8.210 nan 0.000 0.417 237 R N 0.899 121.430 120.500 0.050 0.000 2.127 237 R HA -0.101 4.244 4.340 0.008 0.000 0.238 237 R C 2.027 178.331 176.300 0.007 0.000 1.134 237 R CA 1.501 57.615 56.100 0.023 0.000 0.975 237 R CB -0.325 29.985 30.300 0.017 0.000 0.865 237 R HN 0.349 nan 8.270 nan 0.000 0.447 238 A N 0.464 123.280 122.820 -0.007 0.000 2.308 238 A HA 0.146 4.471 4.320 0.008 0.000 0.217 238 A C 0.366 177.944 177.584 -0.011 0.000 1.216 238 A CA -0.256 51.761 52.037 -0.035 0.000 0.864 238 A CB 0.377 19.313 19.000 -0.107 0.000 0.902 238 A HN 0.184 nan 8.150 nan 0.000 0.499 239 L N -1.687 119.551 121.223 0.026 0.000 3.854 239 L HA -0.314 4.031 4.340 0.008 0.000 0.460 239 L C 1.799 178.702 176.870 0.054 0.000 1.228 239 L CA 0.772 55.644 54.840 0.054 0.000 0.760 239 L CB -2.879 39.214 42.059 0.057 0.000 1.597 239 L HN 0.549 nan 8.230 nan 0.000 0.852 240 A N 0.290 123.140 122.820 0.051 0.000 1.892 240 A HA -0.102 4.223 4.320 0.008 0.000 0.218 240 A C 2.328 179.946 177.584 0.057 0.000 1.188 240 A CA 2.517 54.558 52.037 0.007 0.000 0.631 240 A CB -0.138 18.826 19.000 -0.059 0.000 0.822 240 A HN 0.800 nan 8.150 nan 0.000 0.447 241 A N -1.918 120.978 122.820 0.127 0.000 1.902 241 A HA -0.120 4.205 4.320 0.008 0.000 0.217 241 A C 2.186 179.781 177.584 0.019 0.000 1.181 241 A CA 1.718 53.829 52.037 0.124 0.000 0.623 241 A CB -0.775 18.347 19.000 0.202 0.000 0.818 241 A HN 0.741 nan 8.150 nan 0.000 0.443 242 Y N 0.476 120.654 120.300 -0.204 0.000 2.373 242 Y HA -0.097 4.457 4.550 0.008 0.000 0.293 242 Y C 1.922 177.648 175.900 -0.290 0.000 1.129 242 Y CA 1.468 59.276 58.100 -0.486 0.000 1.226 242 Y CB -0.206 37.948 38.460 -0.511 0.000 1.000 242 Y HN 0.415 nan 8.280 nan 0.000 0.549 243 D N -0.012 120.303 120.400 -0.142 0.000 2.144 243 D HA -0.189 4.456 4.640 0.008 0.000 0.199 243 D C 2.092 178.264 176.300 -0.213 0.000 0.984 243 D CA 1.417 55.319 54.000 -0.163 0.000 0.834 243 D CB -0.131 40.626 40.800 -0.072 0.000 0.955 243 D HN 0.281 nan 8.370 nan 0.000 0.465 244 I N 0.971 121.444 120.570 -0.161 0.000 2.118 244 I HA -0.270 3.905 4.170 0.008 0.000 0.241 244 I C 2.486 178.482 176.117 -0.202 0.000 1.070 244 I CA 1.313 62.535 61.300 -0.131 0.000 1.327 244 I CB -1.544 36.421 38.000 -0.058 0.000 1.034 244 I HN 0.011 nan 8.210 nan 0.000 0.405 245 A N 0.824 123.464 122.820 -0.300 0.000 1.883 245 A HA -0.150 4.175 4.320 0.008 0.000 0.217 245 A C 2.556 179.809 177.584 -0.552 0.000 1.186 245 A CA 2.329 54.140 52.037 -0.378 0.000 0.624 245 A CB -0.870 17.859 19.000 -0.452 0.000 0.822 245 A HN 0.449 nan 8.150 nan 0.000 0.444 246 A N -0.583 121.781 122.820 -0.760 0.000 1.930 246 A HA 0.044 4.369 4.320 0.008 0.000 0.217 246 A C 2.163 179.525 177.584 -0.369 0.000 1.175 246 A CA 1.349 52.942 52.037 -0.740 0.000 0.627 246 A CB -0.543 18.126 19.000 -0.551 0.000 0.815 246 A HN 0.465 nan 8.150 nan 0.000 0.443 247 L N -1.186 119.896 121.223 -0.235 0.000 2.046 247 L HA -0.213 4.132 4.340 0.008 0.000 0.208 247 L C 2.870 179.681 176.870 -0.099 0.000 1.077 247 L CA 1.558 56.329 54.840 -0.115 0.000 0.747 247 L CB -0.425 41.580 42.059 -0.091 0.000 0.896 247 L HN 0.431 nan 8.230 nan 0.000 0.432 248 M N -0.987 118.533 119.600 -0.133 0.000 2.123 248 M HA -0.193 4.291 4.480 0.008 0.000 0.263 248 M C 1.960 178.214 176.300 -0.076 0.000 1.069 248 M CA 1.601 56.852 55.300 -0.082 0.000 1.133 248 M CB -0.433 32.127 32.600 -0.066 0.000 1.356 248 M HN 0.150 nan 8.290 nan 0.000 0.415 249 D N -0.429 119.867 120.400 -0.173 0.000 2.149 249 D HA -0.107 4.538 4.640 0.008 0.000 0.201 249 D C 1.637 177.944 176.300 0.012 0.000 0.972 249 D CA 1.483 55.391 54.000 -0.154 0.000 0.835 249 D CB 0.094 40.688 40.800 -0.343 0.000 0.966 249 D HN 0.473 nan 8.370 nan 0.000 0.476 250 Y N -1.166 119.108 120.300 -0.042 0.000 2.479 250 Y HA 0.235 4.790 4.550 0.009 0.000 0.283 250 Y C 2.389 178.275 175.900 -0.023 0.000 1.109 250 Y CA 0.162 58.245 58.100 -0.028 0.000 1.239 250 Y CB 0.430 38.872 38.460 -0.030 0.000 1.108 250 Y HN -0.007 nan 8.280 nan 0.000 0.548 251 G N -0.627 108.242 108.800 0.114 0.000 2.603 251 G HA2 0.221 4.186 3.960 0.008 0.000 0.214 251 G HA3 0.221 4.186 3.960 0.008 0.000 0.214 251 G C 1.475 176.394 174.900 0.032 0.000 1.140 251 G CA 0.507 45.641 45.100 0.056 0.000 0.800 251 G HN 0.474 nan 8.290 nan 0.000 0.533 252 G N -0.315 108.501 108.800 0.027 0.000 2.148 252 G HA2 -0.263 3.702 3.960 0.008 0.000 0.254 252 G HA3 -0.263 3.702 3.960 0.008 0.000 0.254 252 G C 0.425 175.327 174.900 0.005 0.000 0.981 252 G CA 0.303 45.414 45.100 0.020 0.000 0.670 252 G HN 0.462 nan 8.290 nan 0.000 0.528 253 L N 1.372 122.590 121.223 -0.008 0.000 2.452 253 L HA 0.432 4.777 4.340 0.008 0.000 0.267 253 L C 1.638 178.497 176.870 -0.018 0.000 1.188 253 L CA 0.202 55.032 54.840 -0.016 0.000 0.821 253 L CB 0.893 42.936 42.059 -0.027 0.000 1.102 253 L HN 0.491 nan 8.230 nan 0.000 0.470 254 S N 1.351 117.039 115.700 -0.020 0.000 2.608 254 S HA 0.073 4.548 4.470 0.008 0.000 0.261 254 S C 0.880 175.460 174.600 -0.033 0.000 1.314 254 S CA -0.698 57.487 58.200 -0.025 0.000 0.992 254 S CB 1.039 64.224 63.200 -0.026 0.000 0.935 254 S HN 0.549 nan 8.310 nan 0.000 0.564 255 L N 1.705 122.905 121.223 -0.039 0.000 1.990 255 L HA -0.062 4.283 4.340 0.008 0.000 0.213 255 L C 2.631 179.473 176.870 -0.046 0.000 1.072 255 L CA 2.656 57.470 54.840 -0.044 0.000 0.755 255 L CB -1.735 40.292 42.059 -0.054 0.000 0.889 255 L HN 0.948 nan 8.230 nan 0.000 0.432 256 A N -1.112 121.679 122.820 -0.047 0.000 1.933 256 A HA -0.212 4.113 4.320 0.008 0.000 0.218 256 A C 2.148 179.707 177.584 -0.041 0.000 1.175 256 A CA 1.707 53.716 52.037 -0.047 0.000 0.628 256 A CB -0.623 18.350 19.000 -0.046 0.000 0.814 256 A HN 0.641 nan 8.150 nan 0.000 0.444 257 E N -0.237 119.941 120.200 -0.037 0.000 2.077 257 E HA -0.090 4.265 4.350 0.008 0.000 0.193 257 E C 2.304 178.882 176.600 -0.038 0.000 0.989 257 E CA 0.940 57.319 56.400 -0.034 0.000 0.800 257 E CB -0.271 29.412 29.700 -0.028 0.000 0.746 257 E HN 0.625 nan 8.360 nan 0.000 0.452 258 A N 0.676 123.472 122.820 -0.041 0.000 1.898 258 A HA -0.180 4.145 4.320 0.008 0.000 0.216 258 A C 2.408 179.964 177.584 -0.047 0.000 1.181 258 A CA 1.112 53.120 52.037 -0.048 0.000 0.620 258 A CB -0.838 18.128 19.000 -0.057 0.000 0.819 258 A HN 0.360 nan 8.150 nan 0.000 0.442 259 C N -0.958 118.318 119.300 -0.040 0.000 2.429 259 C HA -0.075 4.390 4.460 0.008 0.000 0.277 259 C C 2.724 177.692 174.990 -0.037 0.000 1.262 259 C CA 1.453 60.451 59.018 -0.033 0.000 1.733 259 C CB -0.997 26.725 27.740 -0.029 0.000 2.010 259 C HN 0.805 nan 8.230 nan 0.000 0.483 260 E N 1.268 121.443 120.200 -0.042 0.000 2.051 260 E HA -0.235 4.120 4.350 0.008 0.000 0.192 260 E C 2.215 178.787 176.600 -0.046 0.000 0.991 260 E CA 1.680 58.054 56.400 -0.045 0.000 0.799 260 E CB -0.287 29.388 29.700 -0.043 0.000 0.748 260 E HN 0.486 nan 8.360 nan 0.000 0.449 261 R N -0.199 120.274 120.500 -0.045 0.000 2.080 261 R HA -0.116 4.229 4.340 0.008 0.000 0.236 261 R C 2.197 178.461 176.300 -0.060 0.000 1.137 261 R CA 1.981 58.053 56.100 -0.048 0.000 0.943 261 R CB -0.833 29.441 30.300 -0.045 0.000 0.846 261 R HN 0.192 nan 8.270 nan 0.000 0.431 262 V N -0.579 119.296 119.914 -0.066 0.000 2.283 262 V HA -0.163 3.962 4.120 0.008 0.000 0.243 262 V C 2.212 178.240 176.094 -0.111 0.000 1.039 262 V CA 1.756 64.000 62.300 -0.092 0.000 1.016 262 V CB -0.175 31.593 31.823 -0.091 0.000 0.650 262 V HN 0.237 nan 8.190 nan 0.000 0.449 263 V N -0.812 119.057 119.914 -0.076 0.000 2.535 263 V HA -0.087 4.038 4.120 0.008 0.000 0.246 263 V C 2.115 178.178 176.094 -0.051 0.000 1.045 263 V CA 1.335 63.600 62.300 -0.059 0.000 1.058 263 V CB -0.271 31.555 31.823 0.005 0.000 0.689 263 V HN 0.405 nan 8.190 nan 0.000 0.461 264 M N -1.043 118.526 119.600 -0.052 0.000 2.492 264 M HA 0.182 4.667 4.480 0.008 0.000 0.255 264 M C 1.594 177.866 176.300 -0.047 0.000 1.139 264 M CA 0.858 56.129 55.300 -0.049 0.000 1.096 264 M CB -0.252 32.315 32.600 -0.055 0.000 1.360 264 M HN 0.415 nan 8.290 nan 0.000 0.480 265 E N 0.169 120.338 120.200 -0.052 0.000 2.476 265 E HA 0.079 4.434 4.350 0.008 0.000 0.193 265 E C 1.814 178.381 176.600 -0.055 0.000 0.966 265 E CA 0.051 56.423 56.400 -0.047 0.000 1.114 265 E CB 0.560 30.235 29.700 -0.042 0.000 1.151 265 E HN 0.267 nan 8.360 nan 0.000 0.487 266 K N 1.153 121.512 120.400 -0.068 0.000 2.002 266 K HA -0.043 4.282 4.320 0.008 0.000 0.209 266 K C 2.270 178.811 176.600 -0.099 0.000 1.048 266 K CA 1.024 57.265 56.287 -0.077 0.000 0.930 266 K CB -0.106 32.343 32.500 -0.085 0.000 0.714 266 K HN 0.038 nan 8.250 nan 0.000 0.438 267 L N 0.559 121.697 121.223 -0.142 0.000 2.017 267 L HA -0.139 4.206 4.340 0.008 0.000 0.208 267 L C -0.758 176.058 176.870 -0.090 0.000 1.073 267 L CA 1.427 56.162 54.840 -0.175 0.000 0.745 267 L CB -1.369 40.512 42.059 -0.297 0.000 0.894 267 L HN 0.094 nan 8.230 nan 0.000 0.432 268 P HA -0.147 nan 4.420 nan 0.000 0.219 268 P C 1.356 178.642 177.300 -0.024 0.000 1.146 268 P CA 1.527 64.611 63.100 -0.026 0.000 0.808 268 P CB -0.001 31.687 31.700 -0.021 0.000 0.779 269 A N -0.726 122.073 122.820 -0.034 0.000 2.015 269 A HA -0.104 4.221 4.320 0.008 0.000 0.219 269 A C 1.966 179.537 177.584 -0.022 0.000 1.163 269 A CA 1.182 53.203 52.037 -0.026 0.000 0.646 269 A CB -1.414 17.568 19.000 -0.030 0.000 0.806 269 A HN 0.168 nan 8.150 nan 0.000 0.448 270 L N -1.294 119.911 121.223 -0.030 0.000 2.591 270 L HA 0.198 4.543 4.340 0.008 0.000 0.228 270 L C 1.457 178.324 176.870 -0.006 0.000 1.133 270 L CA 0.528 55.356 54.840 -0.021 0.000 0.880 270 L CB -0.074 41.966 42.059 -0.032 0.000 1.033 270 L HN 0.589 nan 8.230 nan 0.000 0.450 271 G N 0.225 109.024 108.800 -0.003 0.000 2.142 271 G HA2 -0.193 3.772 3.960 0.008 0.000 0.225 271 G HA3 -0.193 3.772 3.960 0.008 0.000 0.225 271 G C 0.345 175.263 174.900 0.030 0.000 1.015 271 G CA -0.133 44.975 45.100 0.013 0.000 0.716 271 G HN 0.492 nan 8.290 nan 0.000 0.508 272 G N -0.516 108.297 108.800 0.022 0.000 2.371 272 G HA2 0.689 4.654 3.960 0.008 0.000 0.326 272 G HA3 0.689 4.654 3.960 0.008 0.000 0.326 272 G C -0.205 174.752 174.900 0.095 0.000 1.127 272 G CA 0.375 45.513 45.100 0.065 0.000 0.885 272 G HN 0.819 nan 8.290 nan 0.000 0.477 273 S N -0.429 115.372 115.700 0.168 0.000 2.513 273 S HA 0.947 5.422 4.470 0.008 0.000 0.299 273 S C 0.436 175.201 174.600 0.274 0.000 1.087 273 S CA 0.124 58.428 58.200 0.172 0.000 1.012 273 S CB 1.889 65.157 63.200 0.115 0.000 1.044 273 S HN 1.713 nan 8.310 nan 0.000 0.485 274 G N 0.677 109.641 108.800 0.273 0.000 2.334 274 G HA2 0.505 4.470 3.960 0.008 0.000 0.249 274 G HA3 0.505 4.470 3.960 0.008 0.000 0.249 274 G C -0.535 174.570 174.900 0.342 0.000 1.327 274 G CA -0.007 45.253 45.100 0.268 0.000 0.979 274 G HN 1.259 nan 8.290 nan 0.000 0.471 275 G N -1.587 107.413 108.800 0.332 0.000 2.554 275 G HA2 0.896 4.861 3.960 0.008 0.000 0.306 275 G HA3 0.896 4.861 3.960 0.008 0.000 0.306 275 G C -1.499 173.558 174.900 0.261 0.000 1.320 275 G CA 0.548 45.839 45.100 0.318 0.000 0.800 275 G HN 2.022 nan 8.290 nan 0.000 0.481 276 L N -1.905 119.437 121.223 0.199 0.000 2.600 276 L HA 0.883 5.228 4.340 0.008 0.000 0.257 276 L C -0.701 176.222 176.870 0.089 0.000 1.048 276 L CA -1.254 53.671 54.840 0.141 0.000 0.869 276 L CB 1.695 43.865 42.059 0.184 0.000 1.482 276 L HN 0.919 nan 8.230 nan 0.000 0.408 277 I N -1.190 119.413 120.570 0.056 0.000 2.569 277 I HA 1.050 5.225 4.170 0.008 0.000 0.296 277 I C -0.522 175.605 176.117 0.016 0.000 1.028 277 I CA -0.834 60.480 61.300 0.023 0.000 1.082 277 I CB 1.888 39.897 38.000 0.016 0.000 1.264 277 I HN 0.990 nan 8.210 nan 0.000 0.429 278 A N 6.359 129.169 122.820 -0.016 0.000 2.547 278 A HA 0.857 5.182 4.320 0.008 0.000 0.297 278 A C -1.277 176.278 177.584 -0.049 0.000 1.056 278 A CA -0.516 51.513 52.037 -0.013 0.000 0.688 278 A CB 1.604 20.602 19.000 -0.003 0.000 1.282 278 A HN 0.749 nan 8.150 nan 0.000 0.400 279 I N 2.342 122.892 120.570 -0.032 0.000 2.533 279 I HA 0.348 4.523 4.170 0.008 0.000 0.290 279 I C -0.904 175.203 176.117 -0.016 0.000 1.056 279 I CA -0.638 60.636 61.300 -0.045 0.000 1.057 279 I CB 2.306 40.279 38.000 -0.045 0.000 1.240 279 I HN 0.882 nan 8.210 nan 0.000 0.423 280 D N 4.070 124.452 120.400 -0.031 0.000 2.437 280 D HA 0.098 4.743 4.640 0.008 0.000 0.259 280 D C 1.094 177.379 176.300 -0.026 0.000 1.118 280 D CA -0.249 53.741 54.000 -0.016 0.000 1.017 280 D CB 0.422 41.186 40.800 -0.060 0.000 1.120 280 D HN 0.642 nan 8.370 nan 0.000 0.541 281 H N -1.124 117.949 119.070 0.005 0.000 2.545 281 H HA 0.031 4.592 4.556 0.008 0.000 0.282 281 H C 0.198 175.539 175.328 0.021 0.000 1.020 281 H CA 0.839 56.894 56.048 0.011 0.000 1.243 281 H CB 0.021 29.787 29.762 0.007 0.000 1.377 281 H HN 0.565 nan 8.280 nan 0.000 0.581 282 E N 0.317 120.228 120.200 -0.481 0.000 2.479 282 E HA 0.139 4.494 4.350 0.008 0.000 0.193 282 E C 0.977 177.531 176.600 -0.077 0.000 1.049 282 E CA 0.265 56.501 56.400 -0.274 0.000 0.870 282 E CB 0.466 29.964 29.700 -0.337 0.000 0.944 282 E HN 0.745 nan 8.360 nan 0.000 0.492 283 G N 1.902 110.686 108.800 -0.027 0.000 2.175 283 G HA2 -0.207 3.758 3.960 0.008 0.000 0.244 283 G HA3 -0.207 3.758 3.960 0.008 0.000 0.244 283 G C 0.031 174.996 174.900 0.110 0.000 0.982 283 G CA -0.339 44.816 45.100 0.091 0.000 0.641 283 G HN 0.137 nan 8.290 nan 0.000 0.527 284 N N -0.048 118.654 118.700 0.004 0.000 2.508 284 N HA 0.430 5.175 4.740 0.008 0.000 0.264 284 N C -0.118 175.344 175.510 -0.080 0.000 1.216 284 N CA 0.453 53.493 53.050 -0.016 0.000 0.943 284 N CB 2.295 40.748 38.487 -0.057 0.000 1.113 284 N HN 0.499 nan 8.380 nan 0.000 0.447 285 V N -0.043 119.774 119.914 -0.163 0.000 2.735 285 V HA 0.837 4.962 4.120 0.008 0.000 0.310 285 V C -1.201 174.701 176.094 -0.321 0.000 1.061 285 V CA -0.574 61.556 62.300 -0.284 0.000 0.913 285 V CB 1.531 33.076 31.823 -0.464 0.000 1.005 285 V HN 0.810 nan 8.190 nan 0.000 0.428 286 A N 5.712 128.386 122.820 -0.242 0.000 2.486 286 A HA 0.881 5.206 4.320 0.008 0.000 0.300 286 A C -1.536 175.972 177.584 -0.127 0.000 1.048 286 A CA -0.461 51.465 52.037 -0.185 0.000 0.696 286 A CB 1.825 20.761 19.000 -0.107 0.000 1.278 286 A HN 0.971 nan 8.150 nan 0.000 0.405 287 L N 3.055 124.231 121.223 -0.078 0.000 2.678 287 L HA 0.325 4.670 4.340 0.008 0.000 0.250 287 L C -2.342 174.627 176.870 0.165 0.000 1.455 287 L CA -0.798 54.062 54.840 0.035 0.000 0.823 287 L CB 1.102 43.181 42.059 0.034 0.000 1.107 287 L HN 0.462 nan 8.230 nan 0.000 0.514 288 P HA 0.383 nan 4.420 nan 0.000 0.275 288 P C -0.808 176.662 177.300 0.282 0.000 1.228 288 P CA -0.061 63.110 63.100 0.118 0.000 0.786 288 P CB 0.968 32.693 31.700 0.041 0.000 0.927 289 F N -0.384 119.578 119.950 0.020 0.000 2.678 289 F HA 0.485 5.018 4.527 0.011 0.000 0.308 289 F C -0.021 175.797 175.800 0.029 0.000 1.118 289 F CA -1.150 56.872 58.000 0.036 0.000 0.959 289 F CB 0.785 39.799 39.000 0.023 0.000 1.305 289 F HN 0.172 nan 8.300 nan 0.000 0.443 290 N N -1.044 117.743 118.700 0.145 0.000 2.204 290 N HA 0.179 4.924 4.740 0.008 0.000 0.219 290 N C -0.267 175.309 175.510 0.111 0.000 1.151 290 N CA 0.178 53.249 53.050 0.036 0.000 0.867 290 N CB 0.180 38.686 38.487 0.031 0.000 1.043 290 N HN 0.791 nan 8.380 nan 0.000 0.516 291 T N -3.460 111.256 114.554 0.270 0.000 2.884 291 T HA 0.260 4.615 4.350 0.008 0.000 0.277 291 T C 0.861 175.736 174.700 0.292 0.000 0.976 291 T CA -0.742 61.504 62.100 0.242 0.000 0.956 291 T CB 1.682 70.669 68.868 0.198 0.000 1.113 291 T HN 0.078 nan 8.240 nan 0.000 0.554 292 E N 0.116 120.433 120.200 0.195 0.000 2.153 292 E HA 0.082 4.437 4.350 0.008 0.000 0.194 292 E C 0.814 177.598 176.600 0.307 0.000 0.988 292 E CA 0.745 57.275 56.400 0.217 0.000 0.811 292 E CB -0.362 29.431 29.700 0.155 0.000 0.746 292 E HN 0.825 nan 8.360 nan 0.000 0.466 293 G N 0.009 108.883 108.800 0.124 0.000 2.690 293 G HA2 0.541 4.506 3.960 0.008 0.000 0.291 293 G HA3 0.541 4.506 3.960 0.008 0.000 0.291 293 G C -1.513 173.006 174.900 -0.634 0.000 1.403 293 G CA -0.697 44.275 45.100 -0.213 0.000 0.864 293 G HN 0.091 nan 8.290 nan 0.000 0.480 294 M N 1.372 120.352 119.600 -1.034 0.000 2.221 294 M HA 0.400 4.885 4.480 0.008 0.000 0.259 294 M C -1.645 174.282 176.300 -0.622 0.000 1.001 294 M CA -0.707 54.070 55.300 -0.872 0.000 1.009 294 M CB 1.312 33.288 32.600 -1.041 0.000 1.939 294 M HN 0.580 nan 8.290 nan 0.000 0.477 295 Y N 4.925 125.045 120.300 -0.301 0.000 2.632 295 Y HA 0.257 4.808 4.550 0.001 0.000 0.329 295 Y C 0.715 176.517 175.900 -0.163 0.000 1.174 295 Y CA 0.440 58.411 58.100 -0.215 0.000 1.469 295 Y CB 0.310 38.676 38.460 -0.157 0.000 1.242 295 Y HN 0.556 nan 8.280 nan 0.000 0.540 296 R N 1.466 121.985 120.500 0.033 0.000 2.716 296 R HA 0.962 5.307 4.340 0.008 0.000 0.271 296 R C -2.040 174.309 176.300 0.081 0.000 1.028 296 R CA -1.209 54.915 56.100 0.039 0.000 0.883 296 R CB 1.638 31.944 30.300 0.011 0.000 1.250 296 R HN 0.621 nan 8.270 nan 0.000 0.465 297 A N 1.052 123.943 122.820 0.119 0.000 2.601 297 A HA 0.791 5.116 4.320 0.008 0.000 0.291 297 A C -2.059 175.666 177.584 0.234 0.000 1.075 297 A CA -0.557 51.553 52.037 0.122 0.000 0.671 297 A CB 1.624 20.640 19.000 0.026 0.000 1.277 297 A HN 0.884 nan 8.150 nan 0.000 0.417 298 W N -0.226 121.056 121.300 -0.031 0.000 3.059 298 W HA 0.731 5.395 4.660 0.006 0.000 0.329 298 W C -0.474 176.006 176.519 -0.066 0.000 1.246 298 W CA -0.742 56.564 57.345 -0.064 0.000 1.190 298 W CB 0.900 30.311 29.460 -0.082 0.000 1.423 298 W HN 1.943 nan 8.180 nan 0.000 0.571 299 G N 0.884 109.694 108.800 0.016 0.000 2.498 299 G HA2 0.455 4.420 3.960 0.008 0.000 0.301 299 G HA3 0.455 4.420 3.960 0.008 0.000 0.301 299 G C -2.449 172.424 174.900 -0.045 0.000 1.577 299 G CA -0.990 43.998 45.100 -0.187 0.000 0.868 299 G HN 0.456 nan 8.290 nan 0.000 0.599 300 Y N 0.943 121.304 120.300 0.101 0.000 2.379 300 Y HA 0.428 4.984 4.550 0.009 0.000 0.337 300 Y C 1.310 177.232 175.900 0.037 0.000 1.238 300 Y CA 0.906 59.066 58.100 0.100 0.000 1.405 300 Y CB 1.081 39.607 38.460 0.110 0.000 1.310 300 Y HN 0.777 nan 8.280 nan 0.000 0.569 301 A N 1.711 124.646 122.820 0.190 0.000 2.492 301 A HA 0.423 4.748 4.320 0.008 0.000 0.254 301 A C 1.302 178.941 177.584 0.092 0.000 1.091 301 A CA 0.598 52.696 52.037 0.102 0.000 0.768 301 A CB -1.036 18.014 19.000 0.083 0.000 1.028 301 A HN 1.412 nan 8.150 nan 0.000 0.498 302 G N 2.261 111.093 108.800 0.054 0.000 2.213 302 G HA2 -0.169 3.795 3.960 0.008 0.000 0.226 302 G HA3 -0.169 3.795 3.960 0.008 0.000 0.226 302 G C -0.034 174.884 174.900 0.029 0.000 0.992 302 G CA 0.359 45.481 45.100 0.037 0.000 0.632 302 G HN 0.750 nan 8.290 nan 0.000 0.511 303 D N 0.352 120.778 120.400 0.042 0.000 2.487 303 D HA 0.637 5.282 4.640 0.008 0.000 0.262 303 D C 0.465 176.748 176.300 -0.028 0.000 1.130 303 D CA 0.097 54.106 54.000 0.016 0.000 1.038 303 D CB 0.764 41.592 40.800 0.048 0.000 1.142 303 D HN 0.030 nan 8.370 nan 0.000 0.575 304 T N 1.848 116.368 114.554 -0.057 0.000 2.897 304 T HA 0.415 4.770 4.350 0.008 0.000 0.294 304 T C -1.986 172.615 174.700 -0.166 0.000 1.004 304 T CA -0.927 61.120 62.100 -0.088 0.000 1.106 304 T CB 1.040 69.863 68.868 -0.076 0.000 0.949 304 T HN 0.230 nan 8.240 nan 0.000 0.520 305 P HA 0.323 nan 4.420 nan 0.000 0.276 305 P C -0.830 176.271 177.300 -0.331 0.000 1.252 305 P CA -0.475 62.458 63.100 -0.279 0.000 0.802 305 P CB 0.531 32.125 31.700 -0.177 0.000 1.035 306 T N 0.852 115.095 114.554 -0.519 0.000 2.797 306 T HA 0.537 4.892 4.350 0.008 0.000 0.279 306 T C -0.034 174.536 174.700 -0.218 0.000 0.991 306 T CA -0.367 61.485 62.100 -0.412 0.000 0.979 306 T CB 1.000 69.479 68.868 -0.647 0.000 0.943 306 T HN 0.562 nan 8.240 nan 0.000 0.444 307 T N -0.093 114.416 114.554 -0.074 0.000 2.924 307 T HA 0.893 5.248 4.350 0.008 0.000 0.291 307 T C -0.113 174.617 174.700 0.049 0.000 1.045 307 T CA -0.988 61.111 62.100 -0.001 0.000 1.015 307 T CB 2.125 70.987 68.868 -0.010 0.000 1.103 307 T HN 0.805 nan 8.240 nan 0.000 0.496 308 G N -0.261 108.573 108.800 0.057 0.000 2.720 308 G HA2 0.628 4.593 3.960 0.008 0.000 0.295 308 G HA3 0.628 4.593 3.960 0.008 0.000 0.295 308 G C -0.358 174.517 174.900 -0.043 0.000 1.437 308 G CA -0.913 44.217 45.100 0.049 0.000 0.886 308 G HN 0.756 nan 8.290 nan 0.000 0.509 309 I N -0.804 119.686 120.570 -0.134 0.000 3.746 309 I HA 0.250 4.425 4.170 0.008 0.000 0.262 309 I C 0.182 175.979 176.117 -0.534 0.000 1.153 309 I CA -0.193 60.840 61.300 -0.444 0.000 1.395 309 I CB 0.205 37.838 38.000 -0.611 0.000 1.589 309 I HN 0.403 nan 8.210 nan 0.000 0.441 310 Y N 1.504 121.812 120.300 0.014 0.000 2.518 310 Y HA 0.421 4.973 4.550 0.004 0.000 0.332 310 Y C 0.767 176.826 175.900 0.264 0.000 1.276 310 Y CA -1.119 57.038 58.100 0.095 0.000 1.418 310 Y CB 0.290 38.791 38.460 0.068 0.000 1.527 310 Y HN -0.140 nan 8.280 nan 0.000 0.549 311 R N 0.000 120.779 120.500 0.465 0.000 2.786 311 R HA 0.000 4.345 4.340 0.008 0.000 0.208 311 R CA 0.000 56.281 56.100 0.301 0.000 0.921 311 R CB 0.000 30.355 30.300 0.091 0.000 0.687 311 R HN 0.000 nan 8.270 nan 0.000 0.535