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_B 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 -0.031 0.000 1.109 178 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 178 T CB 0.000 68.825 68.868 -0.071 0.000 0.612 179 V N -0.609 119.287 119.914 -0.030 0.000 3.102 179 V HA 1.137 5.258 4.120 0.000 0.000 0.312 179 V C -0.134 175.949 176.094 -0.019 0.000 1.135 179 V CA -0.385 61.902 62.300 -0.022 0.000 1.022 179 V CB 1.809 33.618 31.823 -0.024 0.000 1.056 179 V HN 1.468 nan 8.190 nan 0.000 0.436 180 G N -0.247 108.547 108.800 -0.010 0.000 2.623 180 G HA2 0.957 4.918 3.960 0.000 0.000 0.290 180 G HA3 0.957 4.918 3.960 0.000 0.000 0.290 180 G C -1.198 173.706 174.900 0.006 0.000 1.437 180 G CA -0.237 44.862 45.100 -0.003 0.000 0.798 180 G HN 1.938 nan 8.290 nan 0.000 0.488 181 A N -0.908 121.919 122.820 0.012 0.000 2.574 181 A HA 0.943 5.263 4.320 0.000 0.000 0.297 181 A C -0.716 176.881 177.584 0.021 0.000 1.062 181 A CA -0.155 51.893 52.037 0.019 0.000 0.686 181 A CB 1.716 20.725 19.000 0.015 0.000 1.285 181 A HN 2.244 nan 8.150 nan 0.000 0.403 182 V N -1.998 117.932 119.914 0.027 0.000 2.962 182 V HA 1.040 5.160 4.120 0.000 0.000 0.313 182 V C -0.154 175.960 176.094 0.033 0.000 1.099 182 V CA -0.324 61.991 62.300 0.026 0.000 0.971 182 V CB 1.095 32.933 31.823 0.025 0.000 1.028 182 V HN 2.453 nan 8.190 nan 0.000 0.430 183 A N 3.009 125.847 122.820 0.030 0.000 2.604 183 A HA 0.871 5.191 4.320 0.000 0.000 0.295 183 A C -1.737 175.872 177.584 0.040 0.000 1.067 183 A CA -0.588 51.474 52.037 0.041 0.000 0.683 183 A CB 1.903 20.925 19.000 0.038 0.000 1.281 183 A HN 1.808 nan 8.150 nan 0.000 0.407 184 L N 1.899 123.156 121.223 0.056 0.000 2.333 184 L HA 0.739 5.080 4.340 0.000 0.000 0.280 184 L C -0.527 176.378 176.870 0.059 0.000 1.004 184 L CA -0.244 54.630 54.840 0.057 0.000 0.820 184 L CB 1.421 43.520 42.059 0.068 0.000 1.247 184 L HN 0.866 nan 8.230 nan 0.000 0.416 185 D N 3.142 123.569 120.400 0.045 0.000 2.549 185 D HA 0.217 4.857 4.640 0.000 0.000 0.270 185 D C 0.877 177.201 176.300 0.040 0.000 1.181 185 D CA -0.464 53.561 54.000 0.041 0.000 1.070 185 D CB 0.567 41.385 40.800 0.029 0.000 1.154 185 D HN 0.517 nan 8.370 nan 0.000 0.602 186 L N -0.675 120.568 121.223 0.034 0.000 2.362 186 L HA -0.039 4.301 4.340 0.000 0.000 0.219 186 L C 0.841 177.726 176.870 0.025 0.000 1.134 186 L CA 0.940 55.797 54.840 0.030 0.000 0.807 186 L CB -0.308 41.766 42.059 0.024 0.000 0.927 186 L HN 0.360 nan 8.230 nan 0.000 0.447 187 D N -0.149 120.265 120.400 0.023 0.000 2.339 187 D HA 0.096 4.737 4.640 0.000 0.000 0.217 187 D C 1.571 177.885 176.300 0.023 0.000 1.050 187 D CA 0.918 54.929 54.000 0.020 0.000 0.856 187 D CB 0.780 41.590 40.800 0.015 0.000 0.922 187 D HN 0.348 nan 8.370 nan 0.000 0.518 188 G N 1.303 110.122 108.800 0.031 0.000 2.157 188 G HA2 -0.265 3.696 3.960 0.000 0.000 0.248 188 G HA3 -0.265 3.696 3.960 0.000 0.000 0.248 188 G C 0.071 174.993 174.900 0.037 0.000 0.979 188 G CA -0.345 44.779 45.100 0.040 0.000 0.650 188 G HN 0.347 nan 8.290 nan 0.000 0.529 189 N N -0.316 118.400 118.700 0.027 0.000 2.524 189 N HA 0.682 5.422 4.740 0.000 0.000 0.283 189 N C -0.123 175.399 175.510 0.021 0.000 1.142 189 N CA -0.401 52.660 53.050 0.018 0.000 0.984 189 N CB 1.315 39.808 38.487 0.009 0.000 1.155 189 N HN 0.213 nan 8.380 nan 0.000 0.467 190 L N 1.484 122.713 121.223 0.010 0.000 2.334 190 L HA 0.824 5.164 4.340 0.000 0.000 0.276 190 L C -0.391 176.469 176.870 -0.017 0.000 1.014 190 L CA -0.589 54.255 54.840 0.006 0.000 0.815 190 L CB 1.599 43.663 42.059 0.008 0.000 1.268 190 L HN 0.611 nan 8.230 nan 0.000 0.428 191 A N 2.322 125.134 122.820 -0.013 0.000 2.594 191 A HA 0.979 5.300 4.320 0.000 0.000 0.291 191 A C -1.559 176.017 177.584 -0.014 0.000 1.105 191 A CA -0.306 51.716 52.037 -0.024 0.000 0.694 191 A CB 1.994 20.986 19.000 -0.014 0.000 1.291 191 A HN 0.770 nan 8.150 nan 0.000 0.410 192 A N -0.466 122.343 122.820 -0.018 0.000 2.539 192 A HA 1.034 5.354 4.320 0.000 0.000 0.296 192 A C -0.510 177.077 177.584 0.004 0.000 1.073 192 A CA -0.009 52.028 52.037 0.001 0.000 0.700 192 A CB 1.437 20.444 19.000 0.012 0.000 1.296 192 A HN 2.669 nan 8.150 nan 0.000 0.405 193 A N 0.323 123.149 122.820 0.011 0.000 2.574 193 A HA 0.907 5.227 4.320 0.000 0.000 0.297 193 A C -0.663 176.926 177.584 0.008 0.000 1.062 193 A CA -0.346 51.696 52.037 0.008 0.000 0.686 193 A CB 1.498 20.500 19.000 0.003 0.000 1.285 193 A HN 1.272 nan 8.150 nan 0.000 0.403 194 T N 0.703 115.260 114.554 0.005 0.000 2.956 194 T HA 0.745 5.095 4.350 0.000 0.000 0.312 194 T C -0.773 173.922 174.700 -0.008 0.000 1.151 194 T CA -0.429 61.669 62.100 -0.003 0.000 1.024 194 T CB 1.678 70.545 68.868 -0.001 0.000 1.140 194 T HN 1.167 nan 8.240 nan 0.000 0.473 195 S N 0.963 116.654 115.700 -0.015 0.000 2.541 195 S HA 0.844 5.315 4.470 0.000 0.000 0.271 195 S C -1.191 173.395 174.600 -0.023 0.000 1.133 195 S CA -0.426 57.764 58.200 -0.016 0.000 0.876 195 S CB 2.071 65.263 63.200 -0.015 0.000 1.105 195 S HN 0.860 nan 8.310 nan 0.000 0.470 196 T N 1.414 115.955 114.554 -0.022 0.000 2.821 196 T HA 0.606 4.956 4.350 0.000 0.000 0.306 196 T C 0.671 175.359 174.700 -0.020 0.000 1.313 196 T CA 0.159 62.243 62.100 -0.025 0.000 1.012 196 T CB 1.205 70.052 68.868 -0.034 0.000 1.298 196 T HN 0.810 nan 8.240 nan 0.000 0.502 197 G N 0.143 108.932 108.800 -0.020 0.000 3.088 197 G HA2 0.508 4.468 3.960 0.000 0.000 0.217 197 G HA3 0.508 4.468 3.960 0.000 0.000 0.217 197 G C 0.994 175.885 174.900 -0.014 0.000 1.159 197 G CA 0.555 45.645 45.100 -0.016 0.000 0.760 197 G HN 1.519 nan 8.290 nan 0.000 0.550 198 G N 0.587 109.376 108.800 -0.018 0.000 2.520 198 G HA2 -0.158 3.802 3.960 0.000 0.000 0.248 198 G HA3 -0.158 3.802 3.960 0.000 0.000 0.248 198 G C 0.094 174.986 174.900 -0.014 0.000 1.161 198 G CA 0.200 45.290 45.100 -0.017 0.000 0.946 198 G HN 0.925 nan 8.290 nan 0.000 0.565 199 M N -0.643 118.952 119.600 -0.008 0.000 2.530 199 M HA 0.655 5.135 4.480 0.000 0.000 0.307 199 M C -0.232 176.068 176.300 -0.001 0.000 1.161 199 M CA -0.809 54.488 55.300 -0.005 0.000 0.903 199 M CB 1.961 34.560 32.600 -0.002 0.000 1.711 199 M HN 0.458 nan 8.290 nan 0.000 0.451 200 T N 2.307 116.861 114.554 0.001 0.000 2.928 200 T HA 0.057 4.407 4.350 0.000 0.000 0.305 200 T C 0.810 175.512 174.700 0.003 0.000 1.035 200 T CA 0.877 62.979 62.100 0.002 0.000 1.145 200 T CB -0.112 68.759 68.868 0.005 0.000 0.963 200 T HN 0.969 nan 8.240 nan 0.000 0.545 201 N N 0.903 119.605 118.700 0.003 0.000 2.800 201 N HA -0.172 4.569 4.740 0.000 0.000 0.250 201 N C -0.004 175.509 175.510 0.004 0.000 1.078 201 N CA 0.777 53.830 53.050 0.004 0.000 0.804 201 N CB -0.906 37.584 38.487 0.005 0.000 1.135 201 N HN 0.710 nan 8.380 nan 0.000 0.565 202 K N 0.475 120.877 120.400 0.002 0.000 2.527 202 K HA -0.005 4.316 4.320 0.000 0.000 0.278 202 K C 0.128 176.730 176.600 0.003 0.000 0.981 202 K CA -0.273 56.016 56.287 0.003 0.000 1.009 202 K CB 0.190 32.691 32.500 0.001 0.000 0.895 202 K HN 0.237 nan 8.250 nan 0.000 0.493 203 L N 7.275 128.501 121.223 0.004 0.000 2.477 203 L HA 0.136 4.476 4.340 0.000 0.000 0.272 203 L C -2.263 174.609 176.870 0.003 0.000 1.157 203 L CA -1.117 53.726 54.840 0.004 0.000 0.889 203 L CB 0.292 42.354 42.059 0.006 0.000 1.158 203 L HN 0.538 nan 8.230 nan 0.000 0.473 204 P HA 0.203 nan 4.420 nan 0.000 0.264 204 P C 0.605 177.907 177.300 0.003 0.000 1.193 204 P CA 0.987 64.088 63.100 0.002 0.000 0.763 204 P CB 0.669 32.370 31.700 0.001 0.000 0.810 205 G N 1.863 110.665 108.800 0.002 0.000 2.217 205 G HA2 -0.240 3.721 3.960 0.000 0.000 0.246 205 G HA3 -0.240 3.721 3.960 0.000 0.000 0.246 205 G C 0.478 175.381 174.900 0.004 0.000 0.990 205 G CA -0.434 44.668 45.100 0.003 0.000 0.627 205 G HN 0.695 nan 8.290 nan 0.000 0.522 206 R N 0.768 121.270 120.500 0.004 0.000 2.537 206 R HA 0.429 4.769 4.340 0.000 0.000 0.280 206 R C -0.610 175.693 176.300 0.005 0.000 1.058 206 R CA 0.396 56.499 56.100 0.006 0.000 1.057 206 R CB 0.648 30.952 30.300 0.006 0.000 0.973 206 R HN 0.287 nan 8.270 nan 0.000 0.438 207 V N 4.224 124.143 119.914 0.007 0.000 2.487 207 V HA 0.449 4.569 4.120 0.000 0.000 0.298 207 V C 0.865 176.965 176.094 0.010 0.000 1.028 207 V CA -0.547 61.757 62.300 0.007 0.000 0.860 207 V CB 1.658 33.486 31.823 0.008 0.000 0.991 207 V HN 0.983 nan 8.190 nan 0.000 0.427 208 G N 2.237 111.039 108.800 0.004 0.000 2.641 208 G HA2 0.288 4.248 3.960 0.000 0.000 0.239 208 G HA3 0.288 4.248 3.960 0.000 0.000 0.239 208 G C 0.617 175.523 174.900 0.011 0.000 1.402 208 G CA 0.389 45.493 45.100 0.006 0.000 1.046 208 G HN 0.701 nan 8.290 nan 0.000 0.565 209 D N -0.735 119.668 120.400 0.005 0.000 2.277 209 D HA -0.057 4.583 4.640 0.000 0.000 0.208 209 D C 2.122 178.428 176.300 0.010 0.000 0.962 209 D CA 0.981 54.997 54.000 0.028 0.000 0.865 209 D CB -0.217 40.619 40.800 0.060 0.000 0.939 209 D HN 0.190 nan 8.370 nan 0.000 0.510 210 S N 1.510 117.198 115.700 -0.020 0.000 2.370 210 S HA -0.072 4.398 4.470 0.000 0.000 0.226 210 S C -0.687 173.917 174.600 0.005 0.000 1.033 210 S CA 1.415 59.604 58.200 -0.019 0.000 1.011 210 S CB -0.896 62.284 63.200 -0.033 0.000 0.852 210 S HN 0.438 nan 8.310 nan 0.000 0.457 211 P HA 0.212 nan 4.420 nan 0.000 0.257 211 P C -0.450 176.866 177.300 0.027 0.000 1.281 211 P CA 0.321 63.430 63.100 0.015 0.000 0.826 211 P CB -0.082 31.624 31.700 0.010 0.000 1.237 212 L N 0.652 121.896 121.223 0.035 0.000 2.265 212 L HA 0.288 4.628 4.340 0.000 0.000 0.289 212 L C 0.454 177.364 176.870 0.066 0.000 1.033 212 L CA -1.147 53.719 54.840 0.043 0.000 0.814 212 L CB 1.887 43.970 42.059 0.040 0.000 1.203 212 L HN -0.328 nan 8.230 nan 0.000 0.423 213 V N 3.846 123.801 119.914 0.070 0.000 2.584 213 V HA 0.043 4.163 4.120 0.000 0.000 0.303 213 V C 1.363 177.530 176.094 0.122 0.000 1.035 213 V CA 1.806 64.175 62.300 0.115 0.000 1.172 213 V CB 0.393 32.278 31.823 0.103 0.000 0.896 213 V HN 1.165 nan 8.190 nan 0.000 0.486 214 G N 3.695 112.617 108.800 0.204 0.000 2.225 214 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 214 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 214 G C 0.778 175.748 174.900 0.117 0.000 0.988 214 G CA 0.633 45.810 45.100 0.128 0.000 0.625 214 G HN 1.265 nan 8.290 nan 0.000 0.527 215 A N -0.229 122.664 122.820 0.120 0.000 1.997 215 A HA 0.657 4.978 4.320 0.000 0.000 0.214 215 A C 2.374 180.062 177.584 0.174 0.000 1.458 215 A CA 1.570 53.689 52.037 0.137 0.000 0.692 215 A CB -0.511 18.554 19.000 0.109 0.000 1.145 215 A HN 1.483 nan 8.150 nan 0.000 0.515 216 G N -1.981 106.892 108.800 0.122 0.000 3.159 216 G HA2 0.362 4.322 3.960 0.000 0.000 0.232 216 G HA3 0.362 4.322 3.960 0.000 0.000 0.232 216 G C -0.047 174.909 174.900 0.094 0.000 1.116 216 G CA 0.774 45.927 45.100 0.088 0.000 0.767 216 G HN 0.805 nan 8.290 nan 0.000 0.547 217 C N -0.408 118.970 119.300 0.131 0.000 2.931 217 C HA 0.757 5.217 4.460 0.000 0.000 0.370 217 C C -2.191 172.937 174.990 0.229 0.000 1.071 217 C CA -1.183 57.915 59.018 0.134 0.000 1.266 217 C CB 0.517 28.305 27.740 0.080 0.000 1.691 217 C HN 0.311 nan 8.230 nan 0.000 0.511 218 Y N 3.802 124.141 120.300 0.065 0.000 2.521 218 Y HA 0.728 5.278 4.550 -0.000 0.000 0.332 218 Y C -0.799 175.136 175.900 0.057 0.000 1.121 218 Y CA 0.310 58.458 58.100 0.080 0.000 1.037 218 Y CB 1.784 40.317 38.460 0.122 0.000 1.330 218 Y HN 1.189 nan 8.280 nan 0.000 0.452 219 A N 4.731 127.138 122.820 -0.689 0.000 2.488 219 A HA 0.686 5.007 4.320 0.000 0.000 0.298 219 A C -1.976 175.247 177.584 -0.602 0.000 1.044 219 A CA -0.673 51.098 52.037 -0.444 0.000 0.693 219 A CB 1.571 20.452 19.000 -0.199 0.000 1.272 219 A HN 0.642 nan 8.150 nan 0.000 0.402 220 N N 1.557 120.078 118.700 -0.298 0.000 2.478 220 N HA 0.159 4.899 4.740 0.000 0.000 0.291 220 N C -0.335 175.147 175.510 -0.046 0.000 1.090 220 N CA -0.451 52.506 53.050 -0.156 0.000 0.911 220 N CB 1.489 39.959 38.487 -0.028 0.000 1.546 220 N HN 0.484 nan 8.380 nan 0.000 0.500 221 N N 2.005 120.681 118.700 -0.040 0.000 2.272 221 N HA -0.096 4.644 4.740 0.000 0.000 0.185 221 N C 1.371 176.853 175.510 -0.047 0.000 1.014 221 N CA 1.439 54.479 53.050 -0.017 0.000 0.870 221 N CB -0.018 38.458 38.487 -0.019 0.000 0.975 221 N HN 0.696 nan 8.380 nan 0.000 0.433 222 A N -0.584 122.191 122.820 -0.075 0.000 2.119 222 A HA 0.008 4.328 4.320 0.000 0.000 0.217 222 A C 1.937 179.417 177.584 -0.174 0.000 1.153 222 A CA 1.681 53.614 52.037 -0.173 0.000 0.692 222 A CB -0.045 18.899 19.000 -0.092 0.000 0.799 222 A HN 0.436 nan 8.150 nan 0.000 0.458 223 S N -3.415 112.297 115.700 0.019 0.000 4.403 223 S HA 0.499 4.970 4.470 0.000 0.000 0.183 223 S C 0.060 174.774 174.600 0.190 0.000 1.070 223 S CA 0.465 58.753 58.200 0.147 0.000 1.145 223 S CB 0.290 63.511 63.200 0.034 0.000 1.585 223 S HN 0.925 nan 8.310 nan 0.000 0.634 224 V N 0.461 120.440 119.914 0.107 0.000 3.204 224 V HA 0.789 4.909 4.120 0.000 0.000 0.298 224 V C -1.954 174.179 176.094 0.066 0.000 1.328 224 V CA -0.269 62.080 62.300 0.081 0.000 1.035 224 V CB 1.860 33.719 31.823 0.059 0.000 1.095 224 V HN 1.066 nan 8.190 nan 0.000 0.442 225 A N 3.600 126.448 122.820 0.045 0.000 2.318 225 A HA 0.896 5.217 4.320 0.000 0.000 0.317 225 A C -1.321 176.297 177.584 0.058 0.000 1.159 225 A CA -0.472 51.584 52.037 0.031 0.000 0.799 225 A CB 1.571 20.577 19.000 0.010 0.000 1.194 225 A HN 1.143 nan 8.150 nan 0.000 0.479 226 V N 1.400 121.369 119.914 0.091 0.000 2.709 226 V HA 0.749 4.869 4.120 0.000 0.000 0.308 226 V C -0.072 176.078 176.094 0.094 0.000 1.062 226 V CA -0.482 61.877 62.300 0.098 0.000 0.901 226 V CB 2.076 33.980 31.823 0.135 0.000 1.003 226 V HN 0.954 nan 8.190 nan 0.000 0.425 227 S N 3.069 118.812 115.700 0.073 0.000 2.594 227 S HA 0.657 5.128 4.470 0.000 0.000 0.296 227 S C -0.625 174.005 174.600 0.050 0.000 1.124 227 S CA -0.350 57.883 58.200 0.055 0.000 1.011 227 S CB 0.998 64.216 63.200 0.030 0.000 1.016 227 S HN 0.824 nan 8.310 nan 0.000 0.485 228 C N 2.168 121.485 119.300 0.029 0.000 2.407 228 C HA 0.980 5.440 4.460 0.000 0.000 0.366 228 C C 0.345 175.221 174.990 -0.189 0.000 1.213 228 C CA -0.514 58.490 59.018 -0.023 0.000 2.011 228 C CB 1.328 29.087 27.740 0.031 0.000 2.306 228 C HN 0.894 nan 8.230 nan 0.000 0.527 229 T N -0.082 114.270 114.554 -0.336 0.000 3.395 229 T HA 0.646 4.996 4.350 0.000 0.000 0.330 229 T C -0.407 174.000 174.700 -0.488 0.000 1.076 229 T CA 0.672 62.559 62.100 -0.355 0.000 1.070 229 T CB 0.689 69.460 68.868 -0.162 0.000 1.119 229 T HN 1.510 nan 8.240 nan 0.000 0.462 230 G N 2.094 110.554 108.800 -0.567 0.000 2.485 230 G HA2 0.372 4.332 3.960 0.000 0.000 0.182 230 G HA3 0.372 4.332 3.960 0.000 0.000 0.182 230 G C -0.826 173.977 174.900 -0.161 0.000 1.172 230 G CA -0.258 44.657 45.100 -0.308 0.000 0.996 230 G HN 0.756 nan 8.290 nan 0.000 0.496 231 T N 2.055 116.661 114.554 0.088 0.000 2.840 231 T HA 0.414 4.764 4.350 0.000 0.000 0.276 231 T C 1.759 176.570 174.700 0.185 0.000 0.912 231 T CA 0.733 62.919 62.100 0.143 0.000 1.116 231 T CB 0.613 69.597 68.868 0.194 0.000 0.895 231 T HN 1.086 nan 8.240 nan 0.000 0.570 232 G N 3.240 112.070 108.800 0.049 0.000 2.599 232 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 232 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 232 G C 1.385 176.364 174.900 0.132 0.000 1.193 232 G CA 0.818 45.947 45.100 0.048 0.000 0.778 232 G HN 0.604 nan 8.290 nan 0.000 0.589 233 E N -0.232 120.030 120.200 0.102 0.000 2.097 233 E HA -0.093 4.257 4.350 0.000 0.000 0.196 233 E C 2.747 179.414 176.600 0.112 0.000 1.000 233 E CA 1.063 57.516 56.400 0.089 0.000 0.804 233 E CB -0.366 29.370 29.700 0.060 0.000 0.740 233 E HN 0.317 nan 8.360 nan 0.000 0.454 234 V N -0.030 119.975 119.914 0.151 0.000 2.453 234 V HA -0.168 3.952 4.120 0.000 0.000 0.247 234 V C 1.657 177.807 176.094 0.092 0.000 1.048 234 V CA 1.292 63.650 62.300 0.096 0.000 1.049 234 V CB -0.454 31.406 31.823 0.062 0.000 0.672 234 V HN 0.201 nan 8.190 nan 0.000 0.457 235 F N -0.124 119.835 119.950 0.016 0.000 2.269 235 F HA -0.064 4.463 4.527 0.000 0.000 0.301 235 F C 2.043 177.854 175.800 0.018 0.000 1.082 235 F CA 1.227 59.238 58.000 0.018 0.000 1.360 235 F CB -0.561 38.452 39.000 0.022 0.000 1.041 235 F HN 0.100 nan 8.300 nan 0.000 0.512 236 I N -0.434 120.249 120.570 0.187 0.000 2.193 236 I HA -0.238 3.932 4.170 0.000 0.000 0.240 236 I C 2.404 178.556 176.117 0.058 0.000 1.084 236 I CA 1.121 62.483 61.300 0.104 0.000 1.365 236 I CB -0.427 37.620 38.000 0.078 0.000 1.064 236 I HN -0.067 nan 8.210 nan 0.000 0.410 237 R N 0.873 121.401 120.500 0.047 0.000 2.105 237 R HA -0.131 4.209 4.340 0.000 0.000 0.239 237 R C 2.099 178.401 176.300 0.005 0.000 1.135 237 R CA 1.553 57.665 56.100 0.020 0.000 0.967 237 R CB -0.414 29.895 30.300 0.016 0.000 0.861 237 R HN 0.377 nan 8.270 nan 0.000 0.442 238 A N 0.628 123.442 122.820 -0.010 0.000 2.251 238 A HA 0.118 4.438 4.320 0.000 0.000 0.209 238 A C 0.296 177.871 177.584 -0.016 0.000 1.187 238 A CA -0.133 51.882 52.037 -0.037 0.000 0.823 238 A CB 0.265 19.201 19.000 -0.106 0.000 0.846 238 A HN 0.192 nan 8.150 nan 0.000 0.486 239 L N -1.979 119.256 121.223 0.020 0.000 3.854 239 L HA -0.313 4.027 4.340 0.000 0.000 0.460 239 L C 1.791 178.691 176.870 0.051 0.000 1.228 239 L CA 0.745 55.613 54.840 0.047 0.000 0.760 239 L CB -3.061 39.021 42.059 0.038 0.000 1.597 239 L HN 0.521 nan 8.230 nan 0.000 0.852 240 A N 0.244 123.092 122.820 0.045 0.000 1.892 240 A HA -0.099 4.221 4.320 0.000 0.000 0.218 240 A C 2.341 179.960 177.584 0.058 0.000 1.188 240 A CA 2.678 54.718 52.037 0.005 0.000 0.631 240 A CB -0.152 18.822 19.000 -0.043 0.000 0.822 240 A HN 0.805 nan 8.150 nan 0.000 0.447 241 A N -2.005 120.891 122.820 0.126 0.000 1.898 241 A HA -0.100 4.221 4.320 0.000 0.000 0.216 241 A C 2.183 179.782 177.584 0.025 0.000 1.181 241 A CA 1.656 53.768 52.037 0.126 0.000 0.620 241 A CB -0.759 18.363 19.000 0.203 0.000 0.819 241 A HN 0.747 nan 8.150 nan 0.000 0.442 242 Y N 0.416 120.606 120.300 -0.185 0.000 2.373 242 Y HA -0.097 4.454 4.550 0.001 0.000 0.293 242 Y C 1.908 177.638 175.900 -0.283 0.000 1.129 242 Y CA 1.478 59.302 58.100 -0.460 0.000 1.226 242 Y CB -0.133 38.017 38.460 -0.517 0.000 1.000 242 Y HN 0.412 nan 8.280 nan 0.000 0.549 243 D N 0.024 120.366 120.400 -0.097 0.000 2.144 243 D HA -0.186 4.455 4.640 0.000 0.000 0.199 243 D C 2.091 178.281 176.300 -0.183 0.000 0.984 243 D CA 1.333 55.261 54.000 -0.120 0.000 0.834 243 D CB -0.125 40.645 40.800 -0.049 0.000 0.955 243 D HN 0.292 nan 8.370 nan 0.000 0.465 244 I N 0.926 121.410 120.570 -0.143 0.000 2.151 244 I HA -0.269 3.901 4.170 0.000 0.000 0.243 244 I C 2.444 178.446 176.117 -0.191 0.000 1.080 244 I CA 1.324 62.552 61.300 -0.120 0.000 1.339 244 I CB -1.446 36.522 38.000 -0.053 0.000 1.039 244 I HN 0.016 nan 8.210 nan 0.000 0.409 245 A N 0.685 123.329 122.820 -0.293 0.000 1.902 245 A HA -0.097 4.224 4.320 0.000 0.000 0.217 245 A C 2.557 179.816 177.584 -0.542 0.000 1.181 245 A CA 2.018 53.835 52.037 -0.367 0.000 0.623 245 A CB -0.766 17.982 19.000 -0.421 0.000 0.818 245 A HN 0.438 nan 8.150 nan 0.000 0.443 246 A N -0.390 121.988 122.820 -0.737 0.000 1.898 246 A HA 0.019 4.339 4.320 0.000 0.000 0.216 246 A C 2.159 179.500 177.584 -0.405 0.000 1.181 246 A CA 1.346 52.917 52.037 -0.776 0.000 0.620 246 A CB -0.574 18.112 19.000 -0.523 0.000 0.819 246 A HN 0.459 nan 8.150 nan 0.000 0.442 247 L N -1.174 119.905 121.223 -0.240 0.000 2.042 247 L HA -0.247 4.093 4.340 0.000 0.000 0.210 247 L C 2.896 179.707 176.870 -0.099 0.000 1.076 247 L CA 1.711 56.481 54.840 -0.115 0.000 0.749 247 L CB -0.428 41.578 42.059 -0.089 0.000 0.893 247 L HN 0.449 nan 8.230 nan 0.000 0.432 248 M N -1.013 118.508 119.600 -0.133 0.000 2.098 248 M HA -0.203 4.277 4.480 0.000 0.000 0.262 248 M C 1.935 178.192 176.300 -0.073 0.000 1.072 248 M CA 1.685 56.937 55.300 -0.080 0.000 1.133 248 M CB -0.419 32.143 32.600 -0.063 0.000 1.344 248 M HN 0.128 nan 8.290 nan 0.000 0.414 249 D N -0.596 119.701 120.400 -0.171 0.000 2.123 249 D HA -0.102 4.538 4.640 0.000 0.000 0.200 249 D C 1.657 177.988 176.300 0.052 0.000 0.976 249 D CA 1.493 55.414 54.000 -0.132 0.000 0.831 249 D CB 0.080 40.686 40.800 -0.324 0.000 0.974 249 D HN 0.460 nan 8.370 nan 0.000 0.469 250 Y N -1.297 118.984 120.300 -0.032 0.000 2.396 250 Y HA 0.239 4.789 4.550 0.000 0.000 0.292 250 Y C 2.381 178.271 175.900 -0.016 0.000 1.128 250 Y CA 0.144 58.233 58.100 -0.019 0.000 1.194 250 Y CB 0.223 38.673 38.460 -0.018 0.000 1.124 250 Y HN -0.023 nan 8.280 nan 0.000 0.543 251 G N -0.475 108.393 108.800 0.114 0.000 2.777 251 G HA2 0.209 4.169 3.960 0.000 0.000 0.211 251 G HA3 0.209 4.169 3.960 0.000 0.000 0.211 251 G C 1.487 176.408 174.900 0.035 0.000 1.149 251 G CA 0.448 45.584 45.100 0.060 0.000 0.785 251 G HN 0.505 nan 8.290 nan 0.000 0.536 252 G N -0.588 108.232 108.800 0.033 0.000 2.168 252 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 252 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 252 G C 0.346 175.249 174.900 0.006 0.000 0.997 252 G CA 0.395 45.509 45.100 0.023 0.000 0.708 252 G HN 0.392 nan 8.290 nan 0.000 0.520 253 L N 1.367 122.586 121.223 -0.007 0.000 2.473 253 L HA 0.513 4.854 4.340 0.000 0.000 0.268 253 L C 1.550 178.408 176.870 -0.020 0.000 1.215 253 L CA 0.730 55.560 54.840 -0.016 0.000 0.823 253 L CB 0.880 42.923 42.059 -0.026 0.000 1.099 253 L HN 0.506 nan 8.230 nan 0.000 0.483 254 S N 0.976 116.662 115.700 -0.025 0.000 2.614 254 S HA 0.194 4.665 4.470 0.000 0.000 0.265 254 S C 0.991 175.566 174.600 -0.041 0.000 1.303 254 S CA -0.600 57.581 58.200 -0.032 0.000 1.000 254 S CB 0.540 63.720 63.200 -0.033 0.000 0.935 254 S HN 0.546 nan 8.310 nan 0.000 0.551 255 L N 1.517 122.710 121.223 -0.051 0.000 2.043 255 L HA -0.026 4.314 4.340 0.000 0.000 0.212 255 L C 2.557 179.396 176.870 -0.053 0.000 1.075 255 L CA 2.523 57.330 54.840 -0.054 0.000 0.752 255 L CB -1.597 40.422 42.059 -0.066 0.000 0.891 255 L HN 0.936 nan 8.230 nan 0.000 0.432 256 A N -0.952 121.836 122.820 -0.054 0.000 1.898 256 A HA -0.198 4.122 4.320 0.000 0.000 0.216 256 A C 2.139 179.697 177.584 -0.045 0.000 1.181 256 A CA 1.672 53.678 52.037 -0.052 0.000 0.620 256 A CB -0.581 18.389 19.000 -0.050 0.000 0.819 256 A HN 0.624 nan 8.150 nan 0.000 0.442 257 E N -0.116 120.060 120.200 -0.040 0.000 2.072 257 E HA -0.070 4.280 4.350 0.000 0.000 0.191 257 E C 2.319 178.896 176.600 -0.039 0.000 0.985 257 E CA 0.927 57.305 56.400 -0.036 0.000 0.801 257 E CB -0.303 29.379 29.700 -0.030 0.000 0.750 257 E HN 0.604 nan 8.360 nan 0.000 0.452 258 A N 0.827 123.621 122.820 -0.042 0.000 1.902 258 A HA -0.206 4.114 4.320 0.000 0.000 0.217 258 A C 2.417 179.973 177.584 -0.046 0.000 1.181 258 A CA 1.275 53.283 52.037 -0.048 0.000 0.623 258 A CB -0.924 18.042 19.000 -0.056 0.000 0.818 258 A HN 0.371 nan 8.150 nan 0.000 0.443 259 C N -1.140 118.135 119.300 -0.042 0.000 2.429 259 C HA -0.056 4.405 4.460 0.000 0.000 0.277 259 C C 2.716 177.683 174.990 -0.038 0.000 1.262 259 C CA 1.376 60.374 59.018 -0.033 0.000 1.733 259 C CB -0.993 26.729 27.740 -0.031 0.000 2.010 259 C HN 0.800 nan 8.230 nan 0.000 0.483 260 E N 1.169 121.344 120.200 -0.042 0.000 2.058 260 E HA -0.238 4.112 4.350 0.000 0.000 0.194 260 E C 2.300 178.872 176.600 -0.046 0.000 0.997 260 E CA 1.622 57.995 56.400 -0.045 0.000 0.801 260 E CB -0.344 29.330 29.700 -0.043 0.000 0.746 260 E HN 0.544 nan 8.360 nan 0.000 0.450 261 R N -0.508 119.966 120.500 -0.045 0.000 2.075 261 R HA -0.087 4.254 4.340 0.000 0.000 0.232 261 R C 2.178 178.444 176.300 -0.058 0.000 1.126 261 R CA 1.554 57.627 56.100 -0.046 0.000 0.963 261 R CB -0.208 30.067 30.300 -0.042 0.000 0.858 261 R HN 0.168 nan 8.270 nan 0.000 0.435 262 V N -0.095 119.780 119.914 -0.065 0.000 2.283 262 V HA -0.170 3.950 4.120 0.000 0.000 0.243 262 V C 2.257 178.287 176.094 -0.108 0.000 1.039 262 V CA 1.541 63.786 62.300 -0.091 0.000 1.016 262 V CB -0.102 31.668 31.823 -0.088 0.000 0.650 262 V HN 0.188 nan 8.190 nan 0.000 0.449 263 V N -0.784 119.087 119.914 -0.072 0.000 2.488 263 V HA -0.135 3.985 4.120 0.000 0.000 0.246 263 V C 2.245 178.310 176.094 -0.048 0.000 1.046 263 V CA 1.453 63.720 62.300 -0.054 0.000 1.053 263 V CB -0.430 31.398 31.823 0.008 0.000 0.679 263 V HN 0.395 nan 8.190 nan 0.000 0.458 264 M N -0.860 118.710 119.600 -0.049 0.000 2.501 264 M HA 0.139 4.620 4.480 0.000 0.000 0.261 264 M C 1.693 177.966 176.300 -0.045 0.000 1.129 264 M CA 0.970 56.242 55.300 -0.047 0.000 1.126 264 M CB -0.493 32.075 32.600 -0.052 0.000 1.359 264 M HN 0.454 nan 8.290 nan 0.000 0.471 265 E N -0.266 119.904 120.200 -0.050 0.000 2.476 265 E HA 0.079 4.429 4.350 0.000 0.000 0.193 265 E C 1.817 178.384 176.600 -0.054 0.000 0.966 265 E CA 0.001 56.374 56.400 -0.046 0.000 1.114 265 E CB 0.448 30.123 29.700 -0.041 0.000 1.151 265 E HN 0.254 nan 8.360 nan 0.000 0.487 266 K N 1.151 121.511 120.400 -0.067 0.000 2.026 266 K HA -0.053 4.267 4.320 0.000 0.000 0.208 266 K C 2.236 178.778 176.600 -0.098 0.000 1.048 266 K CA 1.094 57.336 56.287 -0.075 0.000 0.929 266 K CB -0.088 32.364 32.500 -0.081 0.000 0.713 266 K HN 0.029 nan 8.250 nan 0.000 0.439 267 L N 0.450 121.589 121.223 -0.140 0.000 2.056 267 L HA -0.105 4.235 4.340 0.000 0.000 0.207 267 L C -0.871 175.944 176.870 -0.091 0.000 1.078 267 L CA 1.073 55.807 54.840 -0.176 0.000 0.749 267 L CB -1.230 40.635 42.059 -0.323 0.000 0.901 267 L HN 0.092 nan 8.230 nan 0.000 0.433 268 P HA -0.130 nan 4.420 nan 0.000 0.218 268 P C 1.422 178.707 177.300 -0.025 0.000 1.149 268 P CA 1.514 64.599 63.100 -0.026 0.000 0.817 268 P CB -0.006 31.683 31.700 -0.019 0.000 0.785 269 A N -0.436 122.364 122.820 -0.035 0.000 1.972 269 A HA -0.120 4.201 4.320 0.000 0.000 0.219 269 A C 1.939 179.509 177.584 -0.023 0.000 1.169 269 A CA 1.285 53.306 52.037 -0.027 0.000 0.635 269 A CB -1.512 17.470 19.000 -0.030 0.000 0.810 269 A HN 0.176 nan 8.150 nan 0.000 0.446 270 L N -1.268 119.937 121.223 -0.031 0.000 2.611 270 L HA 0.254 4.595 4.340 0.000 0.000 0.229 270 L C 1.427 178.292 176.870 -0.007 0.000 1.137 270 L CA 0.450 55.277 54.840 -0.021 0.000 0.901 270 L CB -0.080 41.960 42.059 -0.032 0.000 1.098 270 L HN 0.569 nan 8.230 nan 0.000 0.456 271 G N 0.014 108.812 108.800 -0.003 0.000 2.131 271 G HA2 -0.195 3.765 3.960 0.000 0.000 0.223 271 G HA3 -0.195 3.765 3.960 0.000 0.000 0.223 271 G C 0.379 175.296 174.900 0.029 0.000 0.990 271 G CA -0.202 44.905 45.100 0.013 0.000 0.671 271 G HN 0.499 nan 8.290 nan 0.000 0.521 272 G N -0.390 108.422 108.800 0.020 0.000 2.389 272 G HA2 0.808 4.768 3.960 0.000 0.000 0.317 272 G HA3 0.808 4.768 3.960 0.000 0.000 0.317 272 G C 0.023 174.975 174.900 0.086 0.000 1.137 272 G CA 0.591 45.727 45.100 0.060 0.000 0.870 272 G HN 1.653 nan 8.290 nan 0.000 0.496 273 S N 0.200 116.001 115.700 0.168 0.000 2.549 273 S HA 0.954 5.424 4.470 0.000 0.000 0.280 273 S C 0.076 174.838 174.600 0.270 0.000 1.109 273 S CA 0.292 58.594 58.200 0.170 0.000 0.905 273 S CB 2.049 65.315 63.200 0.110 0.000 1.081 273 S HN 2.340 nan 8.310 nan 0.000 0.477 274 G N 0.596 109.553 108.800 0.262 0.000 2.334 274 G HA2 0.535 4.495 3.960 0.000 0.000 0.249 274 G HA3 0.535 4.495 3.960 0.000 0.000 0.249 274 G C -0.275 174.821 174.900 0.326 0.000 1.327 274 G CA 0.073 45.334 45.100 0.268 0.000 0.979 274 G HN 1.955 nan 8.290 nan 0.000 0.471 275 G N -1.571 107.415 108.800 0.310 0.000 2.619 275 G HA2 0.929 4.889 3.960 0.000 0.000 0.305 275 G HA3 0.929 4.889 3.960 0.000 0.000 0.305 275 G C -1.462 173.586 174.900 0.248 0.000 1.330 275 G CA 0.526 45.805 45.100 0.297 0.000 0.789 275 G HN 2.038 nan 8.290 nan 0.000 0.487 276 L N -1.920 119.418 121.223 0.192 0.000 2.720 276 L HA 0.877 5.217 4.340 0.000 0.000 0.261 276 L C -0.708 176.214 176.870 0.086 0.000 1.046 276 L CA -1.242 53.680 54.840 0.137 0.000 0.886 276 L CB 1.600 43.767 42.059 0.179 0.000 1.493 276 L HN 0.918 nan 8.230 nan 0.000 0.407 277 I N -1.292 119.312 120.570 0.056 0.000 2.646 277 I HA 1.063 5.233 4.170 0.000 0.000 0.299 277 I C -0.516 175.613 176.117 0.020 0.000 1.036 277 I CA -0.884 60.432 61.300 0.026 0.000 1.074 277 I CB 1.970 39.982 38.000 0.020 0.000 1.258 277 I HN 1.015 nan 8.210 nan 0.000 0.430 278 A N 5.891 128.704 122.820 -0.012 0.000 2.547 278 A HA 0.841 5.161 4.320 0.000 0.000 0.297 278 A C -1.290 176.272 177.584 -0.037 0.000 1.056 278 A CA -0.513 51.519 52.037 -0.007 0.000 0.688 278 A CB 1.569 20.568 19.000 -0.001 0.000 1.282 278 A HN 0.732 nan 8.150 nan 0.000 0.400 279 I N 2.219 122.780 120.570 -0.015 0.000 2.498 279 I HA 0.376 4.547 4.170 0.000 0.000 0.290 279 I C -0.834 175.278 176.117 -0.009 0.000 1.032 279 I CA -0.678 60.609 61.300 -0.021 0.000 1.073 279 I CB 2.306 40.309 38.000 0.004 0.000 1.251 279 I HN 0.880 nan 8.210 nan 0.000 0.426 280 D N 3.546 123.924 120.400 -0.036 0.000 2.437 280 D HA 0.125 4.765 4.640 0.000 0.000 0.259 280 D C 1.116 177.386 176.300 -0.050 0.000 1.118 280 D CA -0.313 53.661 54.000 -0.043 0.000 1.017 280 D CB 0.404 41.137 40.800 -0.111 0.000 1.120 280 D HN 0.620 nan 8.370 nan 0.000 0.541 281 H N -1.197 117.874 119.070 0.002 0.000 2.545 281 H HA 0.024 4.580 4.556 0.001 0.000 0.282 281 H C 0.317 175.652 175.328 0.012 0.000 1.020 281 H CA 0.888 56.940 56.048 0.007 0.000 1.243 281 H CB -0.087 29.677 29.762 0.003 0.000 1.377 281 H HN 0.577 nan 8.280 nan 0.000 0.581 282 E N 0.311 120.263 120.200 -0.412 0.000 2.489 282 E HA 0.133 4.484 4.350 0.000 0.000 0.193 282 E C 1.040 177.592 176.600 -0.079 0.000 1.057 282 E CA 0.272 56.541 56.400 -0.218 0.000 0.866 282 E CB 0.375 29.909 29.700 -0.277 0.000 0.916 282 E HN 0.749 nan 8.360 nan 0.000 0.500 283 G N 1.641 110.417 108.800 -0.041 0.000 2.175 283 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 283 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 283 G C -0.031 174.901 174.900 0.054 0.000 0.982 283 G CA -0.366 44.759 45.100 0.042 0.000 0.641 283 G HN 0.145 nan 8.290 nan 0.000 0.527 284 N N 0.226 118.911 118.700 -0.025 0.000 2.518 284 N HA 0.432 5.172 4.740 0.000 0.000 0.266 284 N C 0.063 175.515 175.510 -0.097 0.000 1.196 284 N CA 0.332 53.351 53.050 -0.051 0.000 0.947 284 N CB 1.930 40.369 38.487 -0.080 0.000 1.098 284 N HN 0.178 nan 8.380 nan 0.000 0.450 285 V N 0.568 120.366 119.914 -0.193 0.000 2.555 285 V HA 0.774 4.894 4.120 0.000 0.000 0.302 285 V C -0.085 175.810 176.094 -0.331 0.000 1.038 285 V CA -0.909 61.206 62.300 -0.309 0.000 0.887 285 V CB 1.451 32.918 31.823 -0.593 0.000 0.991 285 V HN 0.793 nan 8.190 nan 0.000 0.434 286 A N 4.494 127.170 122.820 -0.240 0.000 2.422 286 A HA 0.921 5.241 4.320 0.000 0.000 0.302 286 A C -1.188 176.318 177.584 -0.129 0.000 1.041 286 A CA -0.412 51.516 52.037 -0.182 0.000 0.708 286 A CB 1.486 20.423 19.000 -0.106 0.000 1.257 286 A HN 0.752 nan 8.150 nan 0.000 0.414 287 L N 3.346 124.517 121.223 -0.085 0.000 2.732 287 L HA 0.321 4.661 4.340 0.000 0.000 0.246 287 L C -2.305 174.657 176.870 0.153 0.000 1.407 287 L CA -0.878 53.978 54.840 0.026 0.000 0.861 287 L CB 1.034 43.110 42.059 0.028 0.000 1.161 287 L HN 0.462 nan 8.230 nan 0.000 0.510 288 P HA 0.329 nan 4.420 nan 0.000 0.275 288 P C -0.826 176.641 177.300 0.279 0.000 1.228 288 P CA -0.025 63.139 63.100 0.106 0.000 0.786 288 P CB 0.943 32.667 31.700 0.040 0.000 0.927 289 F N -0.039 119.918 119.950 0.011 0.000 2.654 289 F HA 0.492 5.019 4.527 0.000 0.000 0.308 289 F C 0.080 175.893 175.800 0.022 0.000 1.108 289 F CA -1.167 56.850 58.000 0.027 0.000 0.957 289 F CB 0.801 39.809 39.000 0.013 0.000 1.309 289 F HN 0.161 nan 8.300 nan 0.000 0.446 290 N N -1.098 117.699 118.700 0.162 0.000 2.214 290 N HA 0.171 4.912 4.740 0.000 0.000 0.214 290 N C -0.211 175.367 175.510 0.113 0.000 1.132 290 N CA 0.184 53.264 53.050 0.050 0.000 0.856 290 N CB 0.138 38.647 38.487 0.037 0.000 1.020 290 N HN 0.779 nan 8.380 nan 0.000 0.509 291 T N -3.374 111.341 114.554 0.267 0.000 2.884 291 T HA 0.249 4.599 4.350 0.000 0.000 0.277 291 T C 0.861 175.739 174.700 0.296 0.000 0.976 291 T CA -0.775 61.466 62.100 0.236 0.000 0.956 291 T CB 1.736 70.717 68.868 0.188 0.000 1.113 291 T HN 0.090 nan 8.240 nan 0.000 0.554 292 E N 0.116 120.433 120.200 0.196 0.000 2.204 292 E HA 0.068 4.419 4.350 0.000 0.000 0.195 292 E C 0.780 177.560 176.600 0.301 0.000 0.990 292 E CA 0.721 57.248 56.400 0.213 0.000 0.821 292 E CB -0.383 29.407 29.700 0.149 0.000 0.750 292 E HN 0.832 nan 8.360 nan 0.000 0.477 293 G N 0.065 108.945 108.800 0.134 0.000 2.692 293 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 293 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 293 G C -1.545 172.936 174.900 -0.698 0.000 1.423 293 G CA -0.695 44.276 45.100 -0.214 0.000 0.843 293 G HN 0.096 nan 8.290 nan 0.000 0.486 294 M N 1.288 120.225 119.600 -1.105 0.000 2.234 294 M HA 0.417 4.897 4.480 0.000 0.000 0.267 294 M C -1.714 174.187 176.300 -0.665 0.000 1.022 294 M CA -0.708 54.029 55.300 -0.938 0.000 0.993 294 M CB 1.434 33.356 32.600 -1.130 0.000 1.836 294 M HN 0.582 nan 8.290 nan 0.000 0.479 295 Y N 5.083 125.197 120.300 -0.309 0.000 2.632 295 Y HA 0.303 4.853 4.550 0.000 0.000 0.329 295 Y C 0.679 176.480 175.900 -0.165 0.000 1.174 295 Y CA 0.484 58.454 58.100 -0.217 0.000 1.469 295 Y CB 0.413 38.777 38.460 -0.159 0.000 1.242 295 Y HN 0.552 nan 8.280 nan 0.000 0.540 296 R N 1.542 122.063 120.500 0.035 0.000 2.712 296 R HA 0.951 5.291 4.340 0.000 0.000 0.272 296 R C -2.078 174.271 176.300 0.082 0.000 1.032 296 R CA -1.223 54.900 56.100 0.039 0.000 0.874 296 R CB 1.561 31.868 30.300 0.012 0.000 1.256 296 R HN 0.610 nan 8.270 nan 0.000 0.468 297 A N 1.062 123.954 122.820 0.119 0.000 2.608 297 A HA 0.785 5.106 4.320 0.000 0.000 0.292 297 A C -2.069 175.653 177.584 0.230 0.000 1.066 297 A CA -0.534 51.577 52.037 0.123 0.000 0.676 297 A CB 1.646 20.660 19.000 0.023 0.000 1.277 297 A HN 0.897 nan 8.150 nan 0.000 0.413 298 W N -0.019 121.248 121.300 -0.056 0.000 2.989 298 W HA 0.739 5.399 4.660 0.000 0.000 0.344 298 W C -0.470 175.974 176.519 -0.124 0.000 1.233 298 W CA -0.662 56.630 57.345 -0.089 0.000 1.187 298 W CB 0.831 30.227 29.460 -0.106 0.000 1.443 298 W HN 1.951 nan 8.180 nan 0.000 0.573 299 G N 0.557 109.271 108.800 -0.144 0.000 2.556 299 G HA2 0.482 4.442 3.960 0.000 0.000 0.294 299 G HA3 0.482 4.442 3.960 0.000 0.000 0.294 299 G C -2.450 172.356 174.900 -0.156 0.000 1.516 299 G CA -1.089 43.733 45.100 -0.462 0.000 0.824 299 G HN 0.532 nan 8.290 nan 0.000 0.535 300 Y N 0.794 121.114 120.300 0.033 0.000 2.326 300 Y HA 0.460 5.010 4.550 0.000 0.000 0.333 300 Y C 1.298 177.209 175.900 0.019 0.000 1.240 300 Y CA 0.278 58.423 58.100 0.075 0.000 1.365 300 Y CB 1.031 39.540 38.460 0.082 0.000 1.289 300 Y HN 0.757 nan 8.280 nan 0.000 0.548 301 A N 1.639 124.581 122.820 0.203 0.000 2.546 301 A HA 0.370 4.690 4.320 0.000 0.000 0.243 301 A C 1.390 179.027 177.584 0.088 0.000 1.063 301 A CA 0.594 52.695 52.037 0.106 0.000 0.757 301 A CB -1.079 17.971 19.000 0.084 0.000 0.991 301 A HN 1.476 nan 8.150 nan 0.000 0.503 302 G N 1.331 110.161 108.800 0.050 0.000 2.179 302 G HA2 -0.211 3.750 3.960 0.000 0.000 0.260 302 G HA3 -0.211 3.750 3.960 0.000 0.000 0.260 302 G C 0.064 174.982 174.900 0.030 0.000 0.977 302 G CA 0.620 45.739 45.100 0.032 0.000 0.641 302 G HN 1.029 nan 8.290 nan 0.000 0.533 303 D N -0.314 120.110 120.400 0.041 0.000 2.467 303 D HA 0.648 5.289 4.640 0.000 0.000 0.245 303 D C 0.428 176.706 176.300 -0.037 0.000 1.038 303 D CA 0.213 54.229 54.000 0.027 0.000 1.038 303 D CB 1.142 42.007 40.800 0.108 0.000 1.278 303 D HN -0.006 nan 8.370 nan 0.000 0.564 304 T N 2.370 116.885 114.554 -0.066 0.000 2.884 304 T HA 0.411 4.761 4.350 0.000 0.000 0.298 304 T C -1.919 172.650 174.700 -0.219 0.000 0.998 304 T CA -0.862 61.172 62.100 -0.110 0.000 1.124 304 T CB 1.196 70.009 68.868 -0.091 0.000 0.931 304 T HN 0.287 nan 8.240 nan 0.000 0.531 305 P HA 0.367 nan 4.420 nan 0.000 0.279 305 P C -0.850 176.215 177.300 -0.391 0.000 1.252 305 P CA -0.540 62.343 63.100 -0.362 0.000 0.811 305 P CB 0.831 32.396 31.700 -0.225 0.000 1.035 306 T N 0.893 115.094 114.554 -0.589 0.000 2.823 306 T HA 0.542 4.892 4.350 0.000 0.000 0.279 306 T C 0.020 174.604 174.700 -0.193 0.000 0.998 306 T CA -0.284 61.580 62.100 -0.393 0.000 0.994 306 T CB 0.983 69.547 68.868 -0.506 0.000 0.960 306 T HN 0.570 nan 8.240 nan 0.000 0.448 307 T N -0.225 114.292 114.554 -0.063 0.000 2.924 307 T HA 0.889 5.239 4.350 0.000 0.000 0.291 307 T C -0.116 174.615 174.700 0.051 0.000 1.045 307 T CA -0.950 61.151 62.100 0.002 0.000 1.015 307 T CB 2.082 70.944 68.868 -0.010 0.000 1.103 307 T HN 0.809 nan 8.240 nan 0.000 0.496 308 G N -0.270 108.565 108.800 0.059 0.000 2.720 308 G HA2 0.631 4.591 3.960 0.000 0.000 0.295 308 G HA3 0.631 4.591 3.960 0.000 0.000 0.295 308 G C -0.376 174.507 174.900 -0.028 0.000 1.437 308 G CA -0.913 44.220 45.100 0.054 0.000 0.886 308 G HN 0.758 nan 8.290 nan 0.000 0.509 309 I N -0.877 119.627 120.570 -0.109 0.000 3.669 309 I HA 0.251 4.421 4.170 0.000 0.000 0.255 309 I C 0.257 176.081 176.117 -0.488 0.000 1.144 309 I CA -0.209 60.844 61.300 -0.413 0.000 1.447 309 I CB 0.144 37.822 38.000 -0.537 0.000 1.622 309 I HN 0.417 nan 8.210 nan 0.000 0.435 310 Y N 0.939 121.250 120.300 0.018 0.000 2.534 310 Y HA 0.653 5.203 4.550 0.001 0.000 0.338 310 Y C 0.664 176.708 175.900 0.239 0.000 1.279 310 Y CA -0.555 57.602 58.100 0.096 0.000 1.436 310 Y CB 0.416 38.913 38.460 0.063 0.000 1.573 310 Y HN 0.050 nan 8.280 nan 0.000 0.567 311 R N 0.000 120.743 120.500 0.405 0.000 2.786 311 R HA 0.000 4.340 4.340 0.000 0.000 0.208 311 R CA 0.000 56.233 56.100 0.221 0.000 0.921 311 R CB 0.000 30.417 30.300 0.195 0.000 0.687 311 R HN 0.000 nan 8.270 nan 0.000 0.535