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 1k3z_1_B DATA FIRST_RESID 191 DATA SEQUENCE TAELKICRVN RNSGSCLGGD EIFLLCDKVQ KEDIEVYFTG PGWEARGSFS DATA SEQUENCE QADVHRQVAI VFRTPPYADP SLQAPVRVSM QLRRPSDREL SEPMEFQYLP DATA SEQUENCE DTDDRHRIEE KRKRTYET 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 191 T HA 0.000 nan 4.350 nan 0.000 0.228 191 T C 0.000 174.693 174.700 -0.011 0.000 1.109 191 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 191 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 192 A N 2.835 125.648 122.820 -0.012 0.000 2.951 192 A HA 0.937 5.232 4.320 -0.042 0.000 0.239 192 A C -0.077 177.500 177.584 -0.011 0.000 1.623 192 A CA -0.676 51.355 52.037 -0.010 0.000 0.868 192 A CB 0.523 19.517 19.000 -0.010 0.000 1.712 192 A HN 0.832 nan 8.150 nan 0.000 0.558 193 E N -0.258 119.936 120.200 -0.010 0.000 2.210 193 E HA 0.584 4.910 4.350 -0.042 0.000 0.266 193 E C -1.597 174.996 176.600 -0.012 0.000 0.883 193 E CA -0.602 55.792 56.400 -0.011 0.000 0.761 193 E CB 1.224 30.919 29.700 -0.009 0.000 1.156 193 E HN 0.419 nan 8.360 nan 0.000 0.412 194 L N 3.320 124.534 121.223 -0.016 0.000 2.319 194 L HA 0.401 4.716 4.340 -0.042 0.000 0.280 194 L C 0.150 177.011 176.870 -0.016 0.000 1.099 194 L CA -0.140 54.689 54.840 -0.019 0.000 0.828 194 L CB 0.481 42.525 42.059 -0.025 0.000 1.150 194 L HN 0.593 nan 8.230 nan 0.000 0.442 195 K N 4.484 124.875 120.400 -0.015 0.000 2.550 195 K HA 0.470 4.765 4.320 -0.042 0.000 0.252 195 K C -1.440 175.154 176.600 -0.010 0.000 0.943 195 K CA -0.602 55.679 56.287 -0.011 0.000 0.806 195 K CB 1.942 34.439 32.500 -0.005 0.000 1.289 195 K HN 0.482 nan 8.250 nan 0.000 0.435 196 I N 4.649 125.214 120.570 -0.009 0.000 2.291 196 I HA 0.119 4.264 4.170 -0.042 0.000 0.290 196 I C 1.070 177.193 176.117 0.010 0.000 1.050 196 I CA -0.694 60.605 61.300 -0.002 0.000 1.245 196 I CB 0.861 38.856 38.000 -0.007 0.000 1.405 196 I HN 0.710 nan 8.210 nan 0.000 0.478 197 C N 4.523 123.833 119.300 0.016 0.000 2.500 197 C HA 0.087 4.522 4.460 -0.042 0.000 0.279 197 C C 1.295 176.302 174.990 0.028 0.000 1.288 197 C CA 0.431 59.461 59.018 0.020 0.000 1.710 197 C CB -0.571 27.182 27.740 0.022 0.000 2.052 197 C HN 0.770 nan 8.230 nan 0.000 0.488 198 R N -1.261 119.263 120.500 0.040 0.000 2.692 198 R HA 0.615 4.930 4.340 -0.042 0.000 0.269 198 R C -2.242 174.101 176.300 0.071 0.000 1.030 198 R CA -0.240 55.890 56.100 0.049 0.000 0.882 198 R CB 1.505 31.832 30.300 0.045 0.000 1.250 198 R HN 0.054 nan 8.270 nan 0.000 0.465 199 V N 2.457 122.418 119.914 0.079 0.000 3.049 199 V HA 0.279 4.374 4.120 -0.042 0.000 0.309 199 V C 0.249 176.398 176.094 0.090 0.000 1.148 199 V CA -0.531 61.834 62.300 0.109 0.000 0.990 199 V CB 2.239 34.143 31.823 0.135 0.000 1.039 199 V HN 1.018 nan 8.190 nan 0.000 0.430 200 N N 3.684 122.443 118.700 0.098 0.000 2.416 200 N HA 0.069 4.784 4.740 -0.042 0.000 0.177 200 N C 0.317 175.848 175.510 0.035 0.000 1.036 200 N CA -0.080 52.997 53.050 0.046 0.000 0.901 200 N CB 0.301 38.790 38.487 0.004 0.000 0.976 200 N HN 0.674 nan 8.380 nan 0.000 0.444 201 R N -1.278 119.266 120.500 0.074 0.000 2.594 201 R HA 0.295 4.610 4.340 -0.042 0.000 0.265 201 R C -1.411 174.957 176.300 0.113 0.000 1.070 201 R CA -0.832 55.302 56.100 0.056 0.000 0.909 201 R CB 0.685 31.011 30.300 0.044 0.000 1.243 201 R HN -0.131 nan 8.270 nan 0.000 0.455 202 N N 0.634 119.323 118.700 -0.017 0.000 2.275 202 N HA 0.081 4.796 4.740 -0.042 0.000 0.236 202 N C -0.923 174.182 175.510 -0.675 0.000 1.154 202 N CA 0.223 53.217 53.050 -0.093 0.000 0.866 202 N CB 1.273 39.730 38.487 -0.050 0.000 1.093 202 N HN 0.736 nan 8.380 nan 0.000 0.515 203 S N -1.443 113.814 115.700 -0.739 0.000 2.596 203 S HA 0.893 5.338 4.470 -0.042 0.000 0.270 203 S C -0.287 173.991 174.600 -0.535 0.000 1.155 203 S CA -0.555 57.075 58.200 -0.950 0.000 0.827 203 S CB 2.710 65.643 63.200 -0.445 0.000 1.130 203 S HN 0.128 nan 8.310 nan 0.000 0.467 204 G N 0.214 108.810 108.800 -0.340 0.000 2.430 204 G HA2 0.530 4.465 3.960 -0.042 0.000 0.300 204 G HA3 0.530 4.465 3.960 -0.042 0.000 0.300 204 G C -1.084 173.897 174.900 0.135 0.000 1.330 204 G CA -0.102 45.025 45.100 0.045 0.000 0.813 204 G HN 1.253 nan 8.290 nan 0.000 0.487 205 S N -1.164 114.658 115.700 0.202 0.000 2.564 205 S HA 0.237 4.682 4.470 -0.042 0.000 0.278 205 S C 1.879 176.694 174.600 0.359 0.000 1.333 205 S CA 0.083 58.408 58.200 0.209 0.000 1.048 205 S CB 0.033 63.316 63.200 0.138 0.000 0.900 205 S HN 1.613 nan 8.310 nan 0.000 0.505 206 C N 4.964 124.422 119.300 0.263 0.000 2.443 206 C HA 0.140 4.575 4.460 -0.042 0.000 0.290 206 C C 1.879 176.877 174.990 0.014 0.000 1.476 206 C CA -0.117 58.980 59.018 0.131 0.000 1.772 206 C CB -1.961 25.830 27.740 0.084 0.000 1.714 206 C HN 0.834 nan 8.230 nan 0.000 0.562 207 L N 1.265 122.539 121.223 0.084 0.000 2.558 207 L HA 0.324 4.639 4.340 -0.042 0.000 0.225 207 L C 1.693 178.611 176.870 0.079 0.000 1.128 207 L CA 0.779 55.650 54.840 0.051 0.000 0.868 207 L CB -1.163 40.928 42.059 0.053 0.000 1.006 207 L HN 0.686 nan 8.230 nan 0.000 0.454 208 G N -0.096 108.802 108.800 0.163 0.000 2.782 208 G HA2 0.008 3.944 3.960 -0.042 0.000 0.228 208 G HA3 0.008 3.944 3.960 -0.042 0.000 0.228 208 G C 0.615 175.596 174.900 0.135 0.000 1.372 208 G CA -0.310 44.900 45.100 0.183 0.000 0.862 208 G HN 0.620 nan 8.290 nan 0.000 0.547 209 G N -1.511 107.355 108.800 0.110 0.000 2.176 209 G HA2 -0.168 3.767 3.960 -0.042 0.000 0.253 209 G HA3 -0.168 3.767 3.960 -0.042 0.000 0.253 209 G C 0.051 174.997 174.900 0.076 0.000 0.979 209 G CA 1.046 46.197 45.100 0.085 0.000 0.641 209 G HN 1.246 nan 8.290 nan 0.000 0.530 210 D N 1.099 121.554 120.400 0.091 0.000 2.277 210 D HA 0.285 4.900 4.640 -0.042 0.000 0.249 210 D C 0.355 176.652 176.300 -0.005 0.000 1.134 210 D CA -0.050 53.992 54.000 0.070 0.000 0.863 210 D CB 1.124 42.001 40.800 0.128 0.000 1.143 210 D HN 0.427 nan 8.370 nan 0.000 0.458 211 E N 2.729 122.926 120.200 -0.004 0.000 2.265 211 E HA 0.081 4.406 4.350 -0.042 0.000 0.272 211 E C -0.378 176.185 176.600 -0.061 0.000 1.067 211 E CA -0.375 56.002 56.400 -0.039 0.000 0.900 211 E CB 0.497 30.239 29.700 0.070 0.000 1.017 211 E HN 0.278 nan 8.360 nan 0.000 0.431 212 I N 4.695 125.064 120.570 -0.334 0.000 2.441 212 I HA 0.285 4.430 4.170 -0.042 0.000 0.295 212 I C -0.350 175.686 176.117 -0.135 0.000 0.994 212 I CA -0.677 60.439 61.300 -0.307 0.000 1.144 212 I CB 0.802 38.356 38.000 -0.744 0.000 1.314 212 I HN 0.413 nan 8.210 nan 0.000 0.445 213 F N 5.881 125.733 119.950 -0.163 0.000 2.402 213 F HA 0.502 5.006 4.527 -0.039 0.000 0.355 213 F C -0.028 175.769 175.800 -0.005 0.000 1.123 213 F CA -0.681 57.273 58.000 -0.077 0.000 1.021 213 F CB 1.451 40.419 39.000 -0.053 0.000 1.160 213 F HN 0.211 nan 8.300 nan 0.000 0.451 214 L N 5.745 127.026 121.223 0.097 0.000 2.349 214 L HA 0.602 4.917 4.340 -0.042 0.000 0.278 214 L C -1.523 175.383 176.870 0.060 0.000 0.996 214 L CA -0.530 54.379 54.840 0.114 0.000 0.825 214 L CB 1.055 43.220 42.059 0.176 0.000 1.243 214 L HN 0.464 nan 8.230 nan 0.000 0.412 215 L N 5.633 126.898 121.223 0.069 0.000 2.275 215 L HA 0.572 4.887 4.340 -0.042 0.000 0.288 215 L C -0.107 176.782 176.870 0.031 0.000 1.046 215 L CA -0.605 54.267 54.840 0.053 0.000 0.805 215 L CB 1.217 43.315 42.059 0.064 0.000 1.193 215 L HN 0.790 nan 8.230 nan 0.000 0.426 216 C N -0.714 118.597 119.300 0.018 0.000 3.308 216 C HA 0.647 5.082 4.460 -0.042 0.000 0.360 216 C C -0.473 174.520 174.990 0.005 0.000 1.695 216 C CA -1.001 58.020 59.018 0.005 0.000 1.366 216 C CB 1.710 29.443 27.740 -0.012 0.000 2.121 216 C HN 0.615 nan 8.230 nan 0.000 0.442 217 D N 0.559 120.958 120.400 -0.001 0.000 2.348 217 D HA 0.313 4.928 4.640 -0.042 0.000 0.249 217 D C -0.337 175.959 176.300 -0.006 0.000 1.110 217 D CA -0.140 53.859 54.000 -0.002 0.000 0.967 217 D CB 0.649 41.447 40.800 -0.004 0.000 1.139 217 D HN 0.457 nan 8.370 nan 0.000 0.466 218 K N 0.242 120.638 120.400 -0.006 0.000 2.511 218 K HA 0.087 4.382 4.320 -0.042 0.000 0.277 218 K C 0.143 176.738 176.600 -0.009 0.000 1.025 218 K CA 0.290 56.572 56.287 -0.009 0.000 1.112 218 K CB 0.091 32.585 32.500 -0.010 0.000 0.859 218 K HN 0.274 nan 8.250 nan 0.000 0.485 219 V N -0.264 119.646 119.914 -0.007 0.000 3.145 219 V HA 0.425 4.520 4.120 -0.042 0.000 0.311 219 V C -1.146 174.950 176.094 0.002 0.000 1.238 219 V CA -1.087 61.212 62.300 -0.003 0.000 1.066 219 V CB 2.253 34.076 31.823 0.000 0.000 1.144 219 V HN 0.510 nan 8.190 nan 0.000 0.465 220 Q N 1.029 120.834 119.800 0.009 0.000 2.341 220 Q HA 0.349 4.664 4.340 -0.042 0.000 0.268 220 Q C 0.683 176.701 176.000 0.030 0.000 1.013 220 Q CA -0.340 55.470 55.803 0.011 0.000 0.798 220 Q CB 1.918 30.658 28.738 0.003 0.000 1.253 220 Q HN 1.013 nan 8.270 nan 0.000 0.457 221 K N 1.282 121.705 120.400 0.039 0.000 2.160 221 K HA -0.223 4.072 4.320 -0.042 0.000 0.206 221 K C 0.385 177.021 176.600 0.060 0.000 1.047 221 K CA 2.015 58.345 56.287 0.072 0.000 0.930 221 K CB 0.202 32.741 32.500 0.066 0.000 0.720 221 K HN 0.296 nan 8.250 nan 0.000 0.450 222 E N 0.907 121.121 120.200 0.025 0.000 2.435 222 E HA -0.039 4.286 4.350 -0.042 0.000 0.195 222 E C 0.040 176.636 176.600 -0.007 0.000 1.029 222 E CA 0.827 57.228 56.400 0.001 0.000 0.865 222 E CB 0.145 29.842 29.700 -0.006 0.000 0.833 222 E HN 0.347 nan 8.360 nan 0.000 0.510 223 D N 0.234 120.637 120.400 0.005 0.000 2.749 223 D HA 0.351 4.966 4.640 -0.042 0.000 0.338 223 D C -1.301 175.006 176.300 0.011 0.000 1.236 223 D CA -0.511 53.487 54.000 -0.004 0.000 0.845 223 D CB -0.048 40.746 40.800 -0.011 0.000 1.080 223 D HN -0.009 nan 8.370 nan 0.000 0.497 224 I N 0.743 121.335 120.570 0.037 0.000 2.842 224 I HA 0.395 4.540 4.170 -0.042 0.000 0.296 224 I C -1.847 174.366 176.117 0.160 0.000 1.538 224 I CA -0.416 60.928 61.300 0.073 0.000 0.994 224 I CB 1.685 39.738 38.000 0.089 0.000 1.372 224 I HN 0.214 nan 8.210 nan 0.000 0.478 225 E N 4.485 124.774 120.200 0.150 0.000 2.437 225 E HA 0.650 4.975 4.350 -0.042 0.000 0.280 225 E C -1.803 174.855 176.600 0.098 0.000 1.044 225 E CA -1.023 55.522 56.400 0.241 0.000 0.826 225 E CB 2.035 31.785 29.700 0.083 0.000 1.358 225 E HN 0.202 nan 8.360 nan 0.000 0.459 226 V N 1.870 121.828 119.914 0.074 0.000 2.313 226 V HA 0.196 4.291 4.120 -0.042 0.000 0.278 226 V C -1.300 174.800 176.094 0.009 0.000 1.017 226 V CA -0.675 61.514 62.300 -0.185 0.000 0.823 226 V CB 0.107 31.509 31.823 -0.701 0.000 1.010 226 V HN 0.580 nan 8.190 nan 0.000 0.443 227 Y N 5.937 126.124 120.300 -0.188 0.000 2.383 227 Y HA 0.594 5.120 4.550 -0.041 0.000 0.344 227 Y C -0.572 175.202 175.900 -0.210 0.000 0.986 227 Y CA -1.365 56.664 58.100 -0.118 0.000 1.175 227 Y CB 0.649 39.043 38.460 -0.109 0.000 1.152 227 Y HN 0.505 nan 8.280 nan 0.000 0.511 228 F N 3.546 123.249 119.950 -0.411 0.000 2.404 228 F HA 0.591 5.087 4.527 -0.051 0.000 0.339 228 F C 0.241 175.654 175.800 -0.646 0.000 1.105 228 F CA -0.313 57.483 58.000 -0.341 0.000 1.087 228 F CB 1.789 40.720 39.000 -0.115 0.000 1.143 228 F HN 0.313 nan 8.300 nan 0.000 0.491 229 T N 1.275 115.761 114.554 -0.114 0.000 2.923 229 T HA 0.760 5.085 4.350 -0.042 0.000 0.311 229 T C -0.384 174.517 174.700 0.336 0.000 1.183 229 T CA -1.012 61.038 62.100 -0.082 0.000 1.020 229 T CB 1.979 70.692 68.868 -0.258 0.000 1.165 229 T HN 0.879 nan 8.240 nan 0.000 0.482 230 G N 1.192 110.278 108.800 0.476 0.000 2.687 230 G HA2 0.707 4.642 3.960 -0.042 0.000 0.291 230 G HA3 0.707 4.642 3.960 -0.042 0.000 0.291 230 G C -3.261 171.830 174.900 0.319 0.000 1.420 230 G CA -1.484 43.874 45.100 0.430 0.000 0.796 230 G HN 0.480 nan 8.290 nan 0.000 0.485 231 P HA 0.249 nan 4.420 nan 0.000 0.260 231 P C 0.844 178.267 177.300 0.205 0.000 1.185 231 P CA 1.690 64.896 63.100 0.176 0.000 0.763 231 P CB 0.710 32.488 31.700 0.131 0.000 0.776 232 G N 1.750 110.652 108.800 0.171 0.000 2.305 232 G HA2 -0.212 3.723 3.960 -0.042 0.000 0.287 232 G HA3 -0.212 3.723 3.960 -0.042 0.000 0.287 232 G C -0.667 174.390 174.900 0.262 0.000 1.036 232 G CA -0.118 45.080 45.100 0.164 0.000 0.887 232 G HN 0.570 nan 8.290 nan 0.000 0.505 233 W N -0.297 121.029 121.300 0.045 0.000 3.405 233 W HA 0.623 5.256 4.660 -0.046 0.000 0.329 233 W C -0.978 175.548 176.519 0.012 0.000 1.142 233 W CA -0.992 56.376 57.345 0.039 0.000 1.235 233 W CB 1.257 30.769 29.460 0.086 0.000 1.341 233 W HN 0.154 nan 8.180 nan 0.000 0.481 234 E N 3.661 123.338 120.200 -0.872 0.000 2.340 234 E HA 0.907 5.233 4.350 -0.042 0.000 0.273 234 E C -1.026 174.934 176.600 -1.067 0.000 0.891 234 E CA -0.890 54.940 56.400 -0.951 0.000 0.757 234 E CB 2.200 31.670 29.700 -0.384 0.000 1.231 234 E HN 0.604 nan 8.360 nan 0.000 0.439 235 A N 1.523 123.830 122.820 -0.855 0.000 2.597 235 A HA 0.746 5.041 4.320 -0.042 0.000 0.292 235 A C -1.575 175.940 177.584 -0.116 0.000 1.057 235 A CA -1.140 50.636 52.037 -0.435 0.000 0.674 235 A CB 1.319 20.050 19.000 -0.449 0.000 1.278 235 A HN 0.473 nan 8.150 nan 0.000 0.416 236 R N 1.090 121.607 120.500 0.028 0.000 2.803 236 R HA 0.736 5.052 4.340 -0.042 0.000 0.276 236 R C 0.312 176.701 176.300 0.148 0.000 0.978 236 R CA -0.189 56.015 56.100 0.174 0.000 0.939 236 R CB 0.967 31.353 30.300 0.142 0.000 1.179 236 R HN 1.239 nan 8.270 nan 0.000 0.472 237 G N 0.553 109.495 108.800 0.236 0.000 2.544 237 G HA2 0.232 4.167 3.960 -0.042 0.000 0.242 237 G HA3 0.232 4.167 3.960 -0.042 0.000 0.242 237 G C -0.264 174.855 174.900 0.365 0.000 1.247 237 G CA -0.457 44.821 45.100 0.297 0.000 0.840 237 G HN 0.636 nan 8.290 nan 0.000 0.578 238 S N 0.061 116.002 115.700 0.402 0.000 2.442 238 S HA 0.816 5.261 4.470 -0.042 0.000 0.297 238 S C -0.560 174.310 174.600 0.450 0.000 1.131 238 S CA -0.684 57.675 58.200 0.266 0.000 1.092 238 S CB 0.790 64.081 63.200 0.151 0.000 0.998 238 S HN 1.315 nan 8.310 nan 0.000 0.478 239 F N -1.056 118.958 119.950 0.107 0.000 2.842 239 F HA 0.773 5.277 4.527 -0.037 0.000 0.319 239 F C -0.790 175.040 175.800 0.051 0.000 1.159 239 F CA -0.886 57.170 58.000 0.095 0.000 0.902 239 F CB 0.510 39.595 39.000 0.141 0.000 1.311 239 F HN 0.690 nan 8.300 nan 0.000 0.453 240 S N -0.171 115.605 115.700 0.126 0.000 2.715 240 S HA 0.416 4.861 4.470 -0.042 0.000 0.307 240 S C 0.168 174.848 174.600 0.133 0.000 1.119 240 S CA -0.647 57.555 58.200 0.002 0.000 0.937 240 S CB 1.933 65.146 63.200 0.022 0.000 1.150 240 S HN 0.829 nan 8.310 nan 0.000 0.521 241 Q N 0.119 119.957 119.800 0.063 0.000 2.181 241 Q HA -0.114 4.201 4.340 -0.042 0.000 0.205 241 Q C 2.286 178.354 176.000 0.113 0.000 0.980 241 Q CA 1.513 57.376 55.803 0.100 0.000 0.862 241 Q CB -0.635 28.130 28.738 0.045 0.000 0.905 241 Q HN 0.866 nan 8.270 nan 0.000 0.429 242 A N 1.422 124.298 122.820 0.093 0.000 2.019 242 A HA -0.186 4.109 4.320 -0.042 0.000 0.219 242 A C 1.303 178.949 177.584 0.102 0.000 1.164 242 A CA 1.529 53.617 52.037 0.084 0.000 0.644 242 A CB -0.165 18.875 19.000 0.066 0.000 0.805 242 A HN 0.228 nan 8.150 nan 0.000 0.449 243 D N -0.594 119.893 120.400 0.145 0.000 2.349 243 D HA 0.094 4.709 4.640 -0.042 0.000 0.224 243 D C -0.028 176.318 176.300 0.078 0.000 1.029 243 D CA 0.373 54.444 54.000 0.118 0.000 0.879 243 D CB 0.140 41.066 40.800 0.209 0.000 0.906 243 D HN 0.171 nan 8.370 nan 0.000 0.528 244 V N 1.791 121.779 119.914 0.123 0.000 2.320 244 V HA 0.056 4.151 4.120 -0.042 0.000 0.265 244 V C -0.166 175.982 176.094 0.091 0.000 1.048 244 V CA -0.721 61.627 62.300 0.081 0.000 0.865 244 V CB 0.501 32.392 31.823 0.113 0.000 1.043 244 V HN 0.071 nan 8.190 nan 0.000 0.474 245 H N 5.526 124.578 119.070 -0.029 0.000 2.742 245 H HA 0.384 4.915 4.556 -0.040 0.000 0.302 245 H C 0.960 176.284 175.328 -0.007 0.000 1.069 245 H CA -0.225 55.813 56.048 -0.017 0.000 1.446 245 H CB 0.246 29.991 29.762 -0.029 0.000 1.462 245 H HN 0.494 nan 8.280 nan 0.000 0.499 246 R N 2.759 123.039 120.500 -0.366 0.000 3.591 246 R HA -0.330 3.985 4.340 -0.042 0.000 0.268 246 R C 0.097 176.329 176.300 -0.114 0.000 1.102 246 R CA 1.254 57.190 56.100 -0.274 0.000 0.732 246 R CB -2.069 28.007 30.300 -0.373 0.000 1.117 246 R HN 1.053 nan 8.270 nan 0.000 0.472 247 Q N -3.630 116.136 119.800 -0.057 0.000 2.436 247 Q HA -0.275 4.040 4.340 -0.042 0.000 0.264 247 Q C 0.463 176.452 176.000 -0.018 0.000 1.093 247 Q CA 1.103 56.893 55.803 -0.022 0.000 0.994 247 Q CB -2.010 26.716 28.738 -0.021 0.000 1.434 247 Q HN 0.300 nan 8.270 nan 0.000 0.520 248 V N -2.089 117.817 119.914 -0.013 0.000 3.372 248 V HA 0.688 4.783 4.120 -0.042 0.000 0.304 248 V C -0.332 175.780 176.094 0.029 0.000 1.530 248 V CA 0.591 62.894 62.300 0.004 0.000 1.080 248 V CB 1.253 33.077 31.823 0.001 0.000 0.929 248 V HN 0.607 nan 8.190 nan 0.000 0.455 249 A N 0.533 123.373 122.820 0.034 0.000 2.594 249 A HA 0.813 5.108 4.320 -0.042 0.000 0.296 249 A C -1.529 176.035 177.584 -0.033 0.000 1.061 249 A CA -0.383 51.670 52.037 0.027 0.000 0.689 249 A CB 1.499 20.554 19.000 0.091 0.000 1.280 249 A HN 0.210 nan 8.150 nan 0.000 0.406 250 I N 1.412 121.916 120.570 -0.109 0.000 2.569 250 I HA 0.456 4.601 4.170 -0.042 0.000 0.290 250 I C -0.964 174.997 176.117 -0.259 0.000 1.088 250 I CA -1.038 60.136 61.300 -0.210 0.000 1.047 250 I CB 2.309 40.089 38.000 -0.368 0.000 1.237 250 I HN 0.313 nan 8.210 nan 0.000 0.421 251 V N 6.811 126.524 119.914 -0.336 0.000 2.313 251 V HA 0.455 4.550 4.120 -0.042 0.000 0.278 251 V C -0.435 175.574 176.094 -0.140 0.000 1.017 251 V CA -0.436 61.575 62.300 -0.482 0.000 0.823 251 V CB 0.542 31.939 31.823 -0.710 0.000 1.010 251 V HN 0.584 nan 8.190 nan 0.000 0.443 252 F N 3.185 123.031 119.950 -0.173 0.000 2.664 252 F HA 0.938 5.443 4.527 -0.037 0.000 0.329 252 F C -0.506 175.340 175.800 0.076 0.000 1.090 252 F CA -1.663 56.345 58.000 0.014 0.000 0.978 252 F CB 1.669 40.656 39.000 -0.021 0.000 1.378 252 F HN 0.142 nan 8.300 nan 0.000 0.495 253 R N 0.708 121.348 120.500 0.235 0.000 2.562 253 R HA 0.464 4.779 4.340 -0.042 0.000 0.298 253 R C -0.724 175.726 176.300 0.250 0.000 0.961 253 R CA -0.593 55.555 56.100 0.080 0.000 0.881 253 R CB 1.834 32.196 30.300 0.104 0.000 1.159 253 R HN 0.947 nan 8.270 nan 0.000 0.450 254 T N 1.381 115.989 114.554 0.090 0.000 2.940 254 T HA 0.223 4.548 4.350 -0.042 0.000 0.309 254 T C -2.021 172.674 174.700 -0.009 0.000 1.056 254 T CA -1.138 60.967 62.100 0.009 0.000 1.137 254 T CB 0.720 69.570 68.868 -0.030 0.000 0.976 254 T HN 0.318 nan 8.240 nan 0.000 0.547 255 P HA 0.335 nan 4.420 nan 0.000 0.282 255 P C -2.623 174.730 177.300 0.087 0.000 1.249 255 P CA -2.170 60.917 63.100 -0.023 0.000 0.806 255 P CB 0.319 31.968 31.700 -0.085 0.000 0.984 256 P HA 0.035 nan 4.420 nan 0.000 0.269 256 P C -0.282 176.983 177.300 -0.059 0.000 1.209 256 P CA 0.102 63.208 63.100 0.009 0.000 0.776 256 P CB 0.558 32.265 31.700 0.011 0.000 0.876 257 Y N 1.644 121.592 120.300 -0.586 0.000 2.281 257 Y HA 0.227 4.756 4.550 -0.035 0.000 0.337 257 Y C 1.889 177.486 175.900 -0.505 0.000 1.304 257 Y CA -0.382 57.187 58.100 -0.886 0.000 1.465 257 Y CB 0.948 38.636 38.460 -1.285 0.000 1.350 257 Y HN 0.499 nan 8.280 nan 0.000 0.575 258 A N 1.537 123.317 122.820 -1.733 0.000 1.940 258 A HA -0.165 4.131 4.320 -0.042 0.000 0.219 258 A C 0.365 177.480 177.584 -0.782 0.000 1.176 258 A CA 1.853 53.236 52.037 -1.090 0.000 0.631 258 A CB -0.476 17.767 19.000 -1.262 0.000 0.814 258 A HN 0.715 nan 8.150 nan 0.000 0.446 259 D N -1.748 118.079 120.400 -0.955 0.000 2.381 259 D HA 0.349 4.964 4.640 -0.042 0.000 0.235 259 D C -1.783 174.403 176.300 -0.190 0.000 1.068 259 D CA -2.265 51.499 54.000 -0.393 0.000 0.832 259 D CB 1.793 42.441 40.800 -0.254 0.000 1.101 259 D HN 0.026 nan 8.370 nan 0.000 0.515 260 P HA -0.040 nan 4.420 nan 0.000 0.220 260 P C 0.576 177.861 177.300 -0.025 0.000 1.154 260 P CA 0.356 63.419 63.100 -0.062 0.000 0.830 260 P CB 0.148 31.814 31.700 -0.057 0.000 0.803 261 S N -0.076 115.606 115.700 -0.031 0.000 2.859 261 S HA 0.142 4.587 4.470 -0.042 0.000 0.245 261 S C 0.656 175.256 174.600 -0.000 0.000 1.008 261 S CA -0.630 57.562 58.200 -0.012 0.000 1.089 261 S CB -1.489 61.700 63.200 -0.018 0.000 0.798 261 S HN -0.066 nan 8.310 nan 0.000 0.477 262 L N 2.206 123.437 121.223 0.015 0.000 2.601 262 L HA 0.084 4.399 4.340 -0.042 0.000 0.277 262 L C 1.073 177.959 176.870 0.026 0.000 1.219 262 L CA 0.940 55.803 54.840 0.039 0.000 0.915 262 L CB 0.210 42.317 42.059 0.080 0.000 1.160 262 L HN 0.298 nan 8.230 nan 0.000 0.494 263 Q N 4.187 124.000 119.800 0.020 0.000 2.247 263 Q HA 0.462 4.777 4.340 -0.042 0.000 0.211 263 Q C -0.513 175.493 176.000 0.010 0.000 0.861 263 Q CA 0.433 56.243 55.803 0.013 0.000 0.949 263 Q CB 0.790 29.533 28.738 0.009 0.000 1.115 263 Q HN 0.733 nan 8.270 nan 0.000 0.507 264 A N 1.001 123.828 122.820 0.012 0.000 2.577 264 A HA 0.582 4.877 4.320 -0.042 0.000 0.297 264 A C -2.814 174.768 177.584 -0.003 0.000 1.060 264 A CA -1.221 50.818 52.037 0.003 0.000 0.697 264 A CB 0.956 19.957 19.000 0.002 0.000 1.281 264 A HN -0.141 nan 8.150 nan 0.000 0.402 265 P HA 0.215 nan 4.420 nan 0.000 0.263 265 P C -0.698 176.575 177.300 -0.044 0.000 1.175 265 P CA 0.291 63.370 63.100 -0.035 0.000 0.761 265 P CB 0.486 32.158 31.700 -0.047 0.000 0.794 266 V N 4.545 124.415 119.914 -0.072 0.000 2.531 266 V HA 0.357 4.452 4.120 -0.042 0.000 0.301 266 V C 0.333 176.370 176.094 -0.096 0.000 1.034 266 V CA -0.690 61.547 62.300 -0.105 0.000 0.865 266 V CB 1.736 33.412 31.823 -0.245 0.000 0.995 266 V HN 0.434 nan 8.190 nan 0.000 0.424 267 R N 3.740 124.211 120.500 -0.049 0.000 2.308 267 R HA 0.731 5.046 4.340 -0.042 0.000 0.305 267 R C -0.615 175.712 176.300 0.045 0.000 1.053 267 R CA -0.179 55.914 56.100 -0.011 0.000 0.957 267 R CB 1.378 31.678 30.300 -0.000 0.000 1.022 267 R HN 0.683 nan 8.270 nan 0.000 0.461 268 V N -0.357 119.628 119.914 0.119 0.000 3.105 268 V HA 0.671 4.766 4.120 -0.042 0.000 0.311 268 V C -0.839 175.377 176.094 0.202 0.000 1.287 268 V CA -0.987 61.448 62.300 0.226 0.000 1.066 268 V CB 2.143 34.220 31.823 0.423 0.000 1.105 268 V HN 0.725 nan 8.190 nan 0.000 0.462 269 S N 1.565 117.379 115.700 0.189 0.000 2.532 269 S HA 0.824 5.269 4.470 -0.042 0.000 0.301 269 S C -0.622 173.929 174.600 -0.081 0.000 1.083 269 S CA -0.532 57.707 58.200 0.065 0.000 1.025 269 S CB 1.435 64.662 63.200 0.045 0.000 1.056 269 S HN 1.049 nan 8.310 nan 0.000 0.494 270 M N 3.614 123.099 119.600 -0.192 0.000 2.327 270 M HA 0.503 4.958 4.480 -0.042 0.000 0.298 270 M C -1.879 174.251 176.300 -0.283 0.000 1.065 270 M CA -0.254 54.741 55.300 -0.509 0.000 0.916 270 M CB 1.585 33.805 32.600 -0.634 0.000 1.630 270 M HN 0.857 nan 8.290 nan 0.000 0.442 271 Q N 3.258 122.893 119.800 -0.275 0.000 2.578 271 Q HA 0.397 4.712 4.340 -0.042 0.000 0.284 271 Q C -2.045 173.889 176.000 -0.109 0.000 0.960 271 Q CA -1.160 54.565 55.803 -0.131 0.000 0.809 271 Q CB 1.511 30.223 28.738 -0.044 0.000 1.462 271 Q HN 0.596 nan 8.270 nan 0.000 0.392 272 L N 1.744 122.916 121.223 -0.085 0.000 2.439 272 L HA 0.482 4.797 4.340 -0.042 0.000 0.269 272 L C 0.116 176.956 176.870 -0.050 0.000 1.179 272 L CA 0.739 55.535 54.840 -0.073 0.000 0.828 272 L CB 0.648 42.670 42.059 -0.060 0.000 1.106 272 L HN 0.786 nan 8.230 nan 0.000 0.467 273 R N 2.758 123.228 120.500 -0.051 0.000 2.604 273 R HA 0.482 4.797 4.340 -0.042 0.000 0.281 273 R C -1.102 175.156 176.300 -0.069 0.000 1.020 273 R CA -0.753 55.296 56.100 -0.084 0.000 0.899 273 R CB 1.383 31.585 30.300 -0.164 0.000 1.205 273 R HN 0.597 nan 8.270 nan 0.000 0.450 274 R N 4.594 125.049 120.500 -0.075 0.000 2.265 274 R HA 0.254 4.570 4.340 -0.042 0.000 0.328 274 R C -2.036 174.219 176.300 -0.076 0.000 0.969 274 R CA -1.936 54.129 56.100 -0.057 0.000 0.832 274 R CB 1.936 32.209 30.300 -0.044 0.000 1.139 274 R HN 0.437 nan 8.270 nan 0.000 0.457 275 P HA -0.184 nan 4.420 nan 0.000 0.218 275 P C 1.320 178.582 177.300 -0.063 0.000 1.149 275 P CA 1.181 64.235 63.100 -0.078 0.000 0.817 275 P CB 0.312 31.972 31.700 -0.067 0.000 0.785 276 S N 0.822 116.493 115.700 -0.049 0.000 2.359 276 S HA -0.208 4.238 4.470 -0.042 0.000 0.222 276 S C 1.475 176.050 174.600 -0.041 0.000 1.038 276 S CA 1.988 60.164 58.200 -0.040 0.000 1.051 276 S CB -1.392 61.789 63.200 -0.031 0.000 0.944 276 S HN 0.216 nan 8.310 nan 0.000 0.433 277 D N -0.270 120.104 120.400 -0.044 0.000 2.469 277 D HA 0.197 4.812 4.640 -0.042 0.000 0.215 277 D C 0.505 176.773 176.300 -0.053 0.000 1.154 277 D CA -0.291 53.683 54.000 -0.042 0.000 0.832 277 D CB -0.509 40.271 40.800 -0.033 0.000 1.008 277 D HN 0.533 nan 8.370 nan 0.000 0.506 278 R N -0.692 119.765 120.500 -0.071 0.000 3.875 278 R HA -0.198 4.117 4.340 -0.042 0.000 0.321 278 R C -0.284 175.962 176.300 -0.089 0.000 1.196 278 R CA 0.817 56.859 56.100 -0.097 0.000 0.868 278 R CB -2.180 28.067 30.300 -0.090 0.000 1.333 278 R HN 0.213 nan 8.270 nan 0.000 0.522 279 E N 1.006 121.164 120.200 -0.069 0.000 2.383 279 E HA 0.413 4.738 4.350 -0.042 0.000 0.264 279 E C -0.208 176.354 176.600 -0.063 0.000 1.050 279 E CA 0.149 56.517 56.400 -0.055 0.000 0.896 279 E CB 0.624 30.300 29.700 -0.040 0.000 0.982 279 E HN 0.257 nan 8.360 nan 0.000 0.424 280 L N 1.696 122.891 121.223 -0.047 0.000 2.309 280 L HA 0.538 4.853 4.340 -0.042 0.000 0.261 280 L C -0.114 176.742 176.870 -0.025 0.000 1.021 280 L CA -1.019 53.798 54.840 -0.040 0.000 0.823 280 L CB 2.077 44.121 42.059 -0.024 0.000 1.366 280 L HN 0.655 nan 8.230 nan 0.000 0.423 281 S N -1.027 114.660 115.700 -0.022 0.000 2.722 281 S HA 0.424 4.869 4.470 -0.042 0.000 0.292 281 S C -0.477 174.117 174.600 -0.011 0.000 1.135 281 S CA -0.802 57.387 58.200 -0.019 0.000 1.003 281 S CB 1.710 64.894 63.200 -0.026 0.000 1.067 281 S HN 0.550 nan 8.310 nan 0.000 0.546 282 E N 2.451 122.646 120.200 -0.008 0.000 2.480 282 E HA 0.191 4.517 4.350 -0.042 0.000 0.258 282 E C -2.051 174.545 176.600 -0.006 0.000 0.984 282 E CA -1.255 55.144 56.400 -0.003 0.000 0.930 282 E CB 0.189 29.889 29.700 -0.001 0.000 0.936 282 E HN 0.432 nan 8.360 nan 0.000 0.466 283 P HA -0.028 nan 4.420 nan 0.000 0.270 283 P C -0.764 176.533 177.300 -0.005 0.000 1.223 283 P CA 0.058 63.154 63.100 -0.007 0.000 0.785 283 P CB 0.683 32.388 31.700 0.010 0.000 0.923 284 M N 0.359 119.951 119.600 -0.013 0.000 2.572 284 M HA 0.285 4.741 4.480 -0.042 0.000 0.299 284 M C -0.150 176.171 176.300 0.036 0.000 1.205 284 M CA -0.931 54.375 55.300 0.010 0.000 0.876 284 M CB 2.578 35.184 32.600 0.009 0.000 1.728 284 M HN 0.320 nan 8.290 nan 0.000 0.458 285 E N 1.996 122.228 120.200 0.053 0.000 2.338 285 E HA 0.316 4.641 4.350 -0.042 0.000 0.272 285 E C -2.038 174.648 176.600 0.144 0.000 1.029 285 E CA -0.136 56.306 56.400 0.070 0.000 0.872 285 E CB 0.884 30.601 29.700 0.027 0.000 1.015 285 E HN 0.523 nan 8.360 nan 0.000 0.417 286 F N 2.804 122.737 119.950 -0.028 0.000 2.596 286 F HA 0.240 4.755 4.527 -0.020 0.000 0.311 286 F C -1.266 174.473 175.800 -0.102 0.000 1.116 286 F CA -0.581 57.389 58.000 -0.049 0.000 0.957 286 F CB 1.973 40.975 39.000 0.003 0.000 1.250 286 F HN 0.449 nan 8.300 nan 0.000 0.444 287 Q N 4.733 124.121 119.800 -0.686 0.000 2.333 287 Q HA 0.390 4.705 4.340 -0.042 0.000 0.267 287 Q C -1.913 173.755 176.000 -0.554 0.000 1.012 287 Q CA -0.748 54.790 55.803 -0.441 0.000 0.824 287 Q CB 1.722 30.266 28.738 -0.323 0.000 1.290 287 Q HN 0.783 nan 8.270 nan 0.000 0.449 288 Y N 3.168 123.360 120.300 -0.179 0.000 2.323 288 Y HA 0.413 4.947 4.550 -0.028 0.000 0.331 288 Y C -0.278 175.544 175.900 -0.130 0.000 1.092 288 Y CA -0.550 57.478 58.100 -0.119 0.000 1.150 288 Y CB 1.054 39.376 38.460 -0.231 0.000 1.200 288 Y HN 0.451 nan 8.280 nan 0.000 0.472 289 L N 5.222 126.503 121.223 0.096 0.000 2.319 289 L HA 0.608 4.923 4.340 -0.042 0.000 0.267 289 L C -2.519 174.389 176.870 0.062 0.000 1.011 289 L CA -2.576 52.286 54.840 0.036 0.000 0.818 289 L CB 1.460 43.514 42.059 -0.007 0.000 1.316 289 L HN 0.365 nan 8.230 nan 0.000 0.432 290 P HA 0.067 nan 4.420 nan 0.000 0.271 290 P C -1.361 175.962 177.300 0.038 0.000 1.244 290 P CA -0.120 63.002 63.100 0.036 0.000 0.793 290 P CB 0.551 32.264 31.700 0.021 0.000 0.984 291 D N -0.633 119.788 120.400 0.036 0.000 2.857 291 D HA 0.109 4.724 4.640 -0.042 0.000 0.227 291 D C -0.681 175.637 176.300 0.030 0.000 1.192 291 D CA -0.374 53.648 54.000 0.036 0.000 0.857 291 D CB 1.328 42.156 40.800 0.047 0.000 1.645 291 D HN 0.372 nan 8.370 nan 0.000 0.482 292 T N 1.315 115.886 114.554 0.028 0.000 2.476 292 T HA -0.116 4.209 4.350 -0.042 0.000 0.236 292 T C 0.244 174.965 174.700 0.035 0.000 1.100 292 T CA -0.111 62.007 62.100 0.030 0.000 1.485 292 T CB -0.529 68.357 68.868 0.030 0.000 1.093 292 T HN 0.282 nan 8.240 nan 0.000 0.495 293 D N 3.693 124.114 120.400 0.035 0.000 2.349 293 D HA 0.066 4.681 4.640 -0.042 0.000 0.266 293 D C 0.645 176.973 176.300 0.046 0.000 1.293 293 D CA 0.317 54.337 54.000 0.033 0.000 0.926 293 D CB -0.087 40.730 40.800 0.027 0.000 1.090 293 D HN 0.594 nan 8.370 nan 0.000 0.502 294 D N 3.322 123.742 120.400 0.034 0.000 2.955 294 D HA -0.291 4.324 4.640 -0.042 0.000 0.226 294 D C -0.083 176.276 176.300 0.097 0.000 1.178 294 D CA 0.566 54.585 54.000 0.033 0.000 0.808 294 D CB -0.537 40.254 40.800 -0.015 0.000 1.099 294 D HN 0.724 nan 8.370 nan 0.000 0.421 295 R N -0.777 119.778 120.500 0.092 0.000 3.184 295 R HA -0.244 4.071 4.340 -0.042 0.000 0.242 295 R C -0.394 176.011 176.300 0.176 0.000 0.907 295 R CA 0.915 57.077 56.100 0.103 0.000 0.618 295 R CB -1.561 28.790 30.300 0.085 0.000 1.016 295 R HN 0.408 nan 8.270 nan 0.000 0.469 296 H N -0.670 118.401 119.070 0.002 0.000 2.589 296 H HA 0.291 4.821 4.556 -0.042 0.000 0.335 296 H C 0.408 175.737 175.328 0.000 0.000 1.019 296 H CA -0.944 55.105 56.048 0.001 0.000 1.213 296 H CB 1.209 30.971 29.762 0.001 0.000 1.472 296 H HN -0.001 nan 8.280 nan 0.000 0.508 297 R N 3.040 123.445 120.500 -0.159 0.000 2.313 297 R HA 0.062 4.377 4.340 -0.042 0.000 0.199 297 R C 1.512 177.774 176.300 -0.064 0.000 0.958 297 R CA 0.027 56.071 56.100 -0.092 0.000 1.047 297 R CB -0.365 29.867 30.300 -0.113 0.000 0.955 297 R HN 0.543 nan 8.270 nan 0.000 0.481 298 I N 0.983 121.521 120.570 -0.054 0.000 2.530 298 I HA -0.208 3.937 4.170 -0.042 0.000 0.257 298 I C 1.888 178.033 176.117 0.048 0.000 1.179 298 I CA 1.522 62.846 61.300 0.039 0.000 1.440 298 I CB 0.073 38.200 38.000 0.211 0.000 1.087 298 I HN 0.171 nan 8.210 nan 0.000 0.440 299 E N -0.050 120.181 120.200 0.052 0.000 2.251 299 E HA -0.139 4.186 4.350 -0.042 0.000 0.194 299 E C 1.926 178.537 176.600 0.017 0.000 0.964 299 E CA 0.490 56.913 56.400 0.038 0.000 0.868 299 E CB 0.057 29.786 29.700 0.048 0.000 0.828 299 E HN 0.625 nan 8.360 nan 0.000 0.481 300 E N 0.597 120.801 120.200 0.007 0.000 2.274 300 E HA -0.103 4.222 4.350 -0.042 0.000 0.194 300 E C 1.371 177.966 176.600 -0.008 0.000 0.996 300 E CA 0.676 57.075 56.400 -0.003 0.000 0.840 300 E CB 0.236 29.929 29.700 -0.012 0.000 0.772 300 E HN 0.060 nan 8.360 nan 0.000 0.491 301 K N -0.337 120.057 120.400 -0.011 0.000 2.361 301 K HA 0.108 4.403 4.320 -0.042 0.000 0.194 301 K C 1.430 178.028 176.600 -0.003 0.000 1.032 301 K CA -0.165 56.115 56.287 -0.012 0.000 1.048 301 K CB 0.422 32.910 32.500 -0.020 0.000 0.842 301 K HN -0.194 nan 8.250 nan 0.000 0.526 302 R N 1.538 122.040 120.500 0.003 0.000 2.547 302 R HA 0.099 4.414 4.340 -0.042 0.000 0.258 302 R C 0.328 176.631 176.300 0.004 0.000 1.115 302 R CA 0.473 56.577 56.100 0.006 0.000 1.152 302 R CB -0.236 30.071 30.300 0.012 0.000 1.221 302 R HN 0.153 nan 8.270 nan 0.000 0.539 303 K N -1.630 118.770 120.400 0.001 0.000 2.711 303 K HA 0.243 4.538 4.320 -0.042 0.000 0.197 303 K C 1.193 177.792 176.600 -0.002 0.000 1.535 303 K CA -0.364 55.923 56.287 -0.000 0.000 1.170 303 K CB 0.641 33.141 32.500 0.000 0.000 1.596 303 K HN -0.119 nan 8.250 nan 0.000 0.584 304 R N 0.656 121.153 120.500 -0.004 0.000 2.313 304 R HA 0.144 4.459 4.340 -0.042 0.000 0.199 304 R C 0.515 176.812 176.300 -0.006 0.000 0.958 304 R CA 0.939 57.035 56.100 -0.006 0.000 1.047 304 R CB 0.477 30.771 30.300 -0.010 0.000 0.955 304 R HN 0.143 nan 8.270 nan 0.000 0.481 305 T N -2.200 112.352 114.554 -0.004 0.000 3.105 305 T HA 0.064 4.389 4.350 -0.042 0.000 0.257 305 T C 1.915 176.614 174.700 -0.001 0.000 0.949 305 T CA 0.538 62.636 62.100 -0.003 0.000 0.959 305 T CB -0.201 68.665 68.868 -0.003 0.000 1.205 305 T HN 0.315 nan 8.240 nan 0.000 0.496 306 Y N 2.100 122.400 120.300 -0.000 0.000 2.153 306 Y HA 0.128 4.653 4.550 -0.042 0.000 0.289 306 Y C 1.960 177.860 175.900 0.000 0.000 1.119 306 Y CA 1.055 59.156 58.100 0.001 0.000 1.116 306 Y CB -0.657 37.804 38.460 0.002 0.000 1.004 306 Y HN 0.134 nan 8.280 nan 0.000 0.501 307 E N 0.987 121.187 120.200 -0.000 0.000 2.321 307 E HA 0.180 4.505 4.350 -0.042 0.000 0.189 307 E C -0.373 176.226 176.600 -0.002 0.000 1.125 307 E CA 0.462 56.862 56.400 -0.001 0.000 1.005 307 E CB -0.349 29.351 29.700 -0.001 0.000 1.140 307 E HN 0.653 nan 8.360 nan 0.000 0.457 308 T N 0.000 114.553 114.554 -0.002 0.000 3.816 308 T HA 0.000 4.325 4.350 -0.042 0.000 0.228 308 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 308 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 308 T HN 0.000 nan 8.240 nan 0.000 0.658