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 1y53_1_Y DATA FIRST_RESID 203 DATA SEQUENCE KcSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVADNPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQcF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATR VGYNNFTRLS 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 203 K HA 0.000 nan 4.320 nan 0.000 0.191 203 K C 0.000 176.628 176.600 0.047 0.000 0.988 203 K CA 0.000 56.312 56.287 0.041 0.000 0.838 203 K CB 0.000 32.519 32.500 0.032 0.000 1.064 204 c N 3.218 121.850 118.600 0.054 0.000 2.303 204 c HA 0.617 5.186 4.570 -0.001 0.000 0.341 204 c C 0.213 174.334 174.090 0.051 0.000 1.244 204 c CA -0.019 56.352 56.329 0.071 0.000 1.765 204 c CB -0.156 42.398 42.510 0.072 0.000 2.379 204 c HN 0.633 nan 8.230 nan 0.000 0.530 205 S N 3.988 119.729 115.700 0.068 0.000 2.525 205 S HA 0.555 5.025 4.470 -0.001 0.000 0.290 205 S C 0.524 175.176 174.600 0.086 0.000 1.152 205 S CA -0.663 57.558 58.200 0.036 0.000 1.072 205 S CB 0.994 64.205 63.200 0.018 0.000 1.027 205 S HN 0.687 nan 8.310 nan 0.000 0.500 206 L N 3.586 124.766 121.223 -0.072 0.000 2.307 206 L HA 0.235 4.575 4.340 -0.001 0.000 0.211 206 L C 1.385 178.254 176.870 -0.003 0.000 1.099 206 L CA 0.978 55.703 54.840 -0.192 0.000 0.816 206 L CB -0.740 40.892 42.059 -0.711 0.000 0.952 206 L HN 0.634 nan 8.230 nan 0.000 0.455 207 T N 0.518 115.033 114.554 -0.065 0.000 2.908 207 T HA 0.456 4.805 4.350 -0.001 0.000 0.301 207 T C 0.521 175.211 174.700 -0.017 0.000 1.019 207 T CA 0.834 62.901 62.100 -0.055 0.000 1.152 207 T CB 0.256 69.085 68.868 -0.064 0.000 0.966 207 T HN 0.570 nan 8.240 nan 0.000 0.540 208 G N 2.706 111.479 108.800 -0.045 0.000 2.293 208 G HA2 0.110 4.069 3.960 -0.001 0.000 0.282 208 G HA3 0.110 4.069 3.960 -0.001 0.000 0.282 208 G C -1.785 172.989 174.900 -0.209 0.000 1.299 208 G CA -1.054 43.936 45.100 -0.184 0.000 1.018 208 G HN 0.644 nan 8.290 nan 0.000 0.478 209 K N -0.537 119.631 120.400 -0.386 0.000 2.244 209 K HA 0.613 4.932 4.320 -0.001 0.000 0.260 209 K C -1.428 174.904 176.600 -0.446 0.000 0.951 209 K CA -0.380 55.752 56.287 -0.258 0.000 0.826 209 K CB 2.110 34.508 32.500 -0.169 0.000 1.108 209 K HN 0.466 nan 8.250 nan 0.000 0.433 210 W N 0.304 121.567 121.300 -0.062 0.000 2.950 210 W HA 0.378 5.037 4.660 -0.001 0.000 0.340 210 W C -0.045 176.524 176.519 0.084 0.000 1.139 210 W CA -0.644 56.718 57.345 0.028 0.000 1.188 210 W CB 2.220 31.692 29.460 0.019 0.000 1.426 210 W HN 0.351 nan 8.180 nan 0.000 0.531 211 T N 2.012 116.795 114.554 0.381 0.000 2.907 211 T HA 0.496 4.846 4.350 -0.001 0.000 0.292 211 T C -0.516 174.287 174.700 0.173 0.000 1.043 211 T CA -0.586 61.646 62.100 0.221 0.000 1.003 211 T CB 0.682 69.607 68.868 0.096 0.000 1.084 211 T HN 0.502 nan 8.240 nan 0.000 0.483 212 N N 1.911 120.562 118.700 -0.082 0.000 2.592 212 N HA 0.324 5.063 4.740 -0.001 0.000 0.292 212 N C 1.044 176.476 175.510 -0.131 0.000 1.260 212 N CA -0.785 52.059 53.050 -0.343 0.000 0.910 212 N CB 0.233 38.099 38.487 -1.034 0.000 1.257 212 N HN 0.604 nan 8.380 nan 0.000 0.569 213 N N -0.201 118.430 118.700 -0.115 0.000 2.453 213 N HA -0.106 4.634 4.740 -0.001 0.000 0.183 213 N C 0.788 176.284 175.510 -0.024 0.000 1.041 213 N CA 0.830 53.867 53.050 -0.022 0.000 0.900 213 N CB -0.205 38.302 38.487 0.033 0.000 0.961 213 N HN 0.575 nan 8.380 nan 0.000 0.443 214 L N -0.769 120.424 121.223 -0.051 0.000 2.592 214 L HA 0.289 4.628 4.340 -0.001 0.000 0.227 214 L C 1.312 178.178 176.870 -0.008 0.000 1.127 214 L CA 0.371 55.199 54.840 -0.020 0.000 0.884 214 L CB -0.145 41.907 42.059 -0.012 0.000 1.065 214 L HN 0.324 nan 8.230 nan 0.000 0.457 215 G N -0.401 108.390 108.800 -0.015 0.000 2.157 215 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.239 215 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.239 215 G C 0.312 175.211 174.900 -0.001 0.000 0.982 215 G CA 0.219 45.317 45.100 -0.004 0.000 0.650 215 G HN 0.306 nan 8.290 nan 0.000 0.527 216 S N 0.307 116.008 115.700 0.001 0.000 2.585 216 S HA 0.665 5.135 4.470 -0.001 0.000 0.273 216 S C 0.569 175.133 174.600 -0.060 0.000 1.339 216 S CA 0.458 58.656 58.200 -0.003 0.000 1.028 216 S CB 1.007 64.269 63.200 0.102 0.000 0.906 216 S HN 1.123 nan 8.310 nan 0.000 0.528 217 I N -0.223 120.261 120.570 -0.144 0.000 2.785 217 I HA 0.790 4.960 4.170 -0.001 0.000 0.302 217 I C -0.796 175.150 176.117 -0.284 0.000 1.069 217 I CA -1.208 60.027 61.300 -0.108 0.000 1.045 217 I CB 2.006 39.981 38.000 -0.041 0.000 1.236 217 I HN 0.737 nan 8.210 nan 0.000 0.429 218 M N 2.586 122.098 119.600 -0.146 0.000 2.531 218 M HA 0.655 5.135 4.480 -0.001 0.000 0.286 218 M C -1.583 174.703 176.300 -0.024 0.000 1.232 218 M CA -0.358 54.837 55.300 -0.174 0.000 0.877 218 M CB 2.447 34.870 32.600 -0.296 0.000 1.726 218 M HN 0.530 nan 8.290 nan 0.000 0.463 219 T N 3.070 117.599 114.554 -0.042 0.000 2.807 219 T HA 0.695 5.044 4.350 -0.001 0.000 0.279 219 T C -0.589 174.077 174.700 -0.056 0.000 0.993 219 T CA -0.473 61.614 62.100 -0.022 0.000 0.970 219 T CB 1.123 69.972 68.868 -0.031 0.000 0.950 219 T HN 0.569 nan 8.240 nan 0.000 0.441 220 I N 3.235 123.773 120.570 -0.053 0.000 2.404 220 I HA 0.447 4.616 4.170 -0.001 0.000 0.293 220 I C 0.822 176.897 176.117 -0.070 0.000 0.992 220 I CA -0.926 60.303 61.300 -0.120 0.000 1.149 220 I CB 1.643 39.453 38.000 -0.316 0.000 1.315 220 I HN 0.416 nan 8.210 nan 0.000 0.446 221 R N 3.342 123.824 120.500 -0.030 0.000 2.527 221 R HA 0.631 4.971 4.340 -0.001 0.000 0.236 221 R C 0.121 176.415 176.300 -0.011 0.000 1.257 221 R CA -0.793 55.298 56.100 -0.015 0.000 1.088 221 R CB 0.296 30.598 30.300 0.004 0.000 1.396 221 R HN 0.673 nan 8.270 nan 0.000 0.571 222 A N 0.881 123.702 122.820 0.001 0.000 2.511 222 A HA 0.207 4.527 4.320 -0.001 0.000 0.242 222 A C -0.045 177.560 177.584 0.036 0.000 1.069 222 A CA -0.261 51.778 52.037 0.003 0.000 0.763 222 A CB 0.212 19.213 19.000 0.002 0.000 1.001 222 A HN 0.316 nan 8.150 nan 0.000 0.498 223 V N 4.639 124.570 119.914 0.028 0.000 2.406 223 V HA 0.171 4.290 4.120 -0.001 0.000 0.272 223 V C 0.547 176.673 176.094 0.053 0.000 1.043 223 V CA -0.611 61.733 62.300 0.074 0.000 0.915 223 V CB 0.561 32.410 31.823 0.044 0.000 0.988 223 V HN 1.091 nan 8.190 nan 0.000 0.466 224 N N 3.675 122.410 118.700 0.058 0.000 2.366 224 N HA 0.077 4.817 4.740 -0.001 0.000 0.277 224 N C 1.372 176.900 175.510 0.029 0.000 1.275 224 N CA 0.028 53.097 53.050 0.031 0.000 0.964 224 N CB 0.273 38.771 38.487 0.019 0.000 1.167 224 N HN 0.509 nan 8.380 nan 0.000 0.568 225 S N -0.911 114.799 115.700 0.017 0.000 2.442 225 S HA -0.098 4.371 4.470 -0.001 0.000 0.236 225 S C 1.308 175.916 174.600 0.014 0.000 1.007 225 S CA 0.543 58.752 58.200 0.015 0.000 0.965 225 S CB -0.390 62.816 63.200 0.010 0.000 0.773 225 S HN 0.611 nan 8.310 nan 0.000 0.504 226 R N 0.721 121.226 120.500 0.008 0.000 2.310 226 R HA 0.282 4.622 4.340 -0.001 0.000 0.202 226 R C 1.519 177.818 176.300 -0.001 0.000 0.933 226 R CA 0.395 56.493 56.100 -0.003 0.000 1.054 226 R CB -0.196 30.095 30.300 -0.015 0.000 0.985 226 R HN 0.586 nan 8.270 nan 0.000 0.489 227 G N 1.447 110.266 108.800 0.032 0.000 2.159 227 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.256 227 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.256 227 G C -0.272 174.704 174.900 0.128 0.000 0.977 227 G CA -0.082 45.065 45.100 0.079 0.000 0.652 227 G HN 0.400 nan 8.290 nan 0.000 0.531 228 E N -0.335 119.896 120.200 0.052 0.000 2.331 228 E HA 0.608 4.958 4.350 -0.001 0.000 0.272 228 E C 0.046 176.689 176.600 0.071 0.000 1.036 228 E CA -0.204 56.176 56.400 -0.032 0.000 0.864 228 E CB 0.615 30.274 29.700 -0.069 0.000 1.035 228 E HN 0.641 nan 8.360 nan 0.000 0.408 229 F N -1.352 118.572 119.950 -0.043 0.000 2.631 229 F HA 0.590 5.117 4.527 -0.001 0.000 0.308 229 F C -0.462 175.290 175.800 -0.080 0.000 1.097 229 F CA -1.065 56.894 58.000 -0.068 0.000 0.952 229 F CB 1.153 40.093 39.000 -0.099 0.000 1.307 229 F HN 0.339 nan 8.300 nan 0.000 0.450 230 T N -0.966 113.658 114.554 0.116 0.000 2.927 230 T HA 1.005 5.355 4.350 -0.001 0.000 0.286 230 T C -0.291 174.447 174.700 0.064 0.000 1.040 230 T CA -0.398 61.720 62.100 0.031 0.000 1.010 230 T CB 1.556 70.418 68.868 -0.010 0.000 1.177 230 T HN 1.850 nan 8.240 nan 0.000 0.546 231 G N -0.486 108.314 108.800 0.001 0.000 2.340 231 G HA2 0.535 4.495 3.960 -0.001 0.000 0.299 231 G HA3 0.535 4.495 3.960 -0.001 0.000 0.299 231 G C -1.481 173.409 174.900 -0.017 0.000 1.291 231 G CA -0.696 44.390 45.100 -0.024 0.000 0.841 231 G HN 0.885 nan 8.290 nan 0.000 0.500 232 T N -0.058 114.492 114.554 -0.007 0.000 2.886 232 T HA 0.565 4.914 4.350 -0.001 0.000 0.292 232 T C -1.840 172.908 174.700 0.080 0.000 1.012 232 T CA -0.227 61.900 62.100 0.045 0.000 0.982 232 T CB 1.772 70.662 68.868 0.037 0.000 1.018 232 T HN 0.520 nan 8.240 nan 0.000 0.451 233 Y N 2.807 123.126 120.300 0.032 0.000 2.341 233 Y HA 0.673 5.222 4.550 -0.001 0.000 0.338 233 Y C -1.207 174.819 175.900 0.210 0.000 0.965 233 Y CA -1.393 56.768 58.100 0.100 0.000 1.108 233 Y CB 1.194 39.700 38.460 0.076 0.000 1.180 233 Y HN 0.511 nan 8.280 nan 0.000 0.458 234 L N 6.422 127.714 121.223 0.115 0.000 2.301 234 L HA 0.409 4.749 4.340 -0.001 0.000 0.278 234 L C -0.167 176.832 176.870 0.214 0.000 1.022 234 L CA -0.095 54.863 54.840 0.197 0.000 0.854 234 L CB 1.031 43.130 42.059 0.066 0.000 1.226 234 L HN 0.682 nan 8.230 nan 0.000 0.429 235 T N 2.977 117.821 114.554 0.483 0.000 2.907 235 T HA 0.453 4.802 4.350 -0.001 0.000 0.298 235 T C 1.201 175.982 174.700 0.135 0.000 1.017 235 T CA 0.275 62.623 62.100 0.412 0.000 1.118 235 T CB 1.229 70.334 68.868 0.395 0.000 0.948 235 T HN 0.769 nan 8.240 nan 0.000 0.531 236 A N 4.018 126.892 122.820 0.090 0.000 2.178 236 A HA 0.405 4.724 4.320 -0.001 0.000 0.211 236 A C 0.725 178.301 177.584 -0.014 0.000 1.157 236 A CA 0.623 52.672 52.037 0.019 0.000 0.780 236 A CB -0.146 18.864 19.000 0.016 0.000 0.828 236 A HN 1.015 nan 8.150 nan 0.000 0.476 237 V N -4.691 115.211 119.914 -0.021 0.000 2.789 237 V HA 0.942 5.062 4.120 -0.001 0.000 0.311 237 V C -0.552 175.468 176.094 -0.123 0.000 1.073 237 V CA -0.466 61.797 62.300 -0.062 0.000 0.921 237 V CB 0.996 32.791 31.823 -0.047 0.000 1.009 237 V HN 1.024 nan 8.190 nan 0.000 0.426 238 A N 2.075 124.823 122.820 -0.120 0.000 2.586 238 A HA 0.670 4.990 4.320 -0.001 0.000 0.290 238 A C 0.156 177.686 177.584 -0.091 0.000 1.086 238 A CA -0.107 51.849 52.037 -0.134 0.000 0.665 238 A CB 1.347 20.302 19.000 -0.076 0.000 1.279 238 A HN 0.735 nan 8.150 nan 0.000 0.423 239 D N 0.615 120.963 120.400 -0.087 0.000 2.149 239 D HA -0.083 4.556 4.640 -0.001 0.000 0.198 239 D C -0.144 176.134 176.300 -0.036 0.000 0.990 239 D CA 1.511 55.476 54.000 -0.058 0.000 0.839 239 D CB 0.135 40.896 40.800 -0.065 0.000 0.948 239 D HN 0.465 nan 8.370 nan 0.000 0.460 240 N N 0.283 118.972 118.700 -0.018 0.000 2.762 240 N HA 0.118 4.857 4.740 -0.001 0.000 0.252 240 N C -2.062 173.408 175.510 -0.067 0.000 1.269 240 N CA -0.933 52.104 53.050 -0.023 0.000 0.799 240 N CB 2.474 40.965 38.487 0.007 0.000 1.173 240 N HN -0.004 nan 8.380 nan 0.000 0.516 241 P HA -0.082 nan 4.420 nan 0.000 0.220 241 P C 1.446 178.652 177.300 -0.156 0.000 1.148 241 P CA 0.895 63.913 63.100 -0.136 0.000 0.803 241 P CB 0.309 31.953 31.700 -0.093 0.000 0.782 242 G N 0.198 108.934 108.800 -0.106 0.000 2.470 242 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.220 242 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.220 242 G C 1.386 176.213 174.900 -0.122 0.000 1.121 242 G CA 0.425 45.468 45.100 -0.095 0.000 0.766 242 G HN 0.249 nan 8.290 nan 0.000 0.553 243 N N 0.084 118.690 118.700 -0.156 0.000 2.412 243 N HA 0.122 4.861 4.740 -0.001 0.000 0.184 243 N C 0.664 175.894 175.510 -0.467 0.000 1.101 243 N CA -0.174 52.776 53.050 -0.167 0.000 0.881 243 N CB 0.283 38.768 38.487 -0.003 0.000 0.969 243 N HN 0.290 nan 8.380 nan 0.000 0.459 244 I N 1.671 121.825 120.570 -0.693 0.000 2.668 244 I HA -0.077 4.092 4.170 -0.001 0.000 0.285 244 I C 0.771 176.562 176.117 -0.543 0.000 1.168 244 I CA 0.452 61.071 61.300 -1.135 0.000 1.424 244 I CB 0.235 37.846 38.000 -0.648 0.000 1.377 244 I HN 0.073 nan 8.210 nan 0.000 0.560 245 T N 3.998 118.329 114.554 -0.372 0.000 2.901 245 T HA 0.595 4.944 4.350 -0.001 0.000 0.293 245 T C -0.267 174.583 174.700 0.250 0.000 1.084 245 T CA -1.095 61.035 62.100 0.051 0.000 1.008 245 T CB 1.180 70.147 68.868 0.163 0.000 1.170 245 T HN 0.280 nan 8.240 nan 0.000 0.509 246 L N 1.814 123.159 121.223 0.203 0.000 2.485 246 L HA 0.413 4.753 4.340 -0.001 0.000 0.275 246 L C 0.364 177.412 176.870 0.297 0.000 1.207 246 L CA 0.067 55.047 54.840 0.234 0.000 0.855 246 L CB 0.553 42.696 42.059 0.141 0.000 1.114 246 L HN 0.736 nan 8.230 nan 0.000 0.485 247 S N 2.957 118.847 115.700 0.316 0.000 2.538 247 S HA 0.517 4.987 4.470 -0.001 0.000 0.288 247 S C -2.532 172.140 174.600 0.121 0.000 1.108 247 S CA -1.042 57.308 58.200 0.251 0.000 0.971 247 S CB 2.280 65.664 63.200 0.307 0.000 1.041 247 S HN 0.396 nan 8.310 nan 0.000 0.483 248 P HA 0.451 nan 4.420 nan 0.000 0.277 248 P C -1.258 176.019 177.300 -0.038 0.000 1.240 248 P CA -0.635 62.467 63.100 0.004 0.000 0.798 248 P CB 0.508 32.190 31.700 -0.031 0.000 0.979 249 L N 1.075 122.275 121.223 -0.038 0.000 2.354 249 L HA 0.898 5.238 4.340 -0.001 0.000 0.264 249 L C -1.233 175.599 176.870 -0.064 0.000 1.008 249 L CA -1.076 53.739 54.840 -0.041 0.000 0.819 249 L CB 1.760 43.769 42.059 -0.083 0.000 1.339 249 L HN 0.184 nan 8.230 nan 0.000 0.420 250 L N 1.345 122.528 121.223 -0.068 0.000 2.505 250 L HA 0.998 5.338 4.340 -0.001 0.000 0.266 250 L C -0.348 176.360 176.870 -0.270 0.000 0.954 250 L CA 0.464 55.195 54.840 -0.182 0.000 0.852 250 L CB 1.720 43.701 42.059 -0.130 0.000 1.282 250 L HN 1.075 nan 8.230 nan 0.000 0.403 251 G N 4.097 112.464 108.800 -0.721 0.000 2.663 251 G HA2 0.713 4.673 3.960 -0.001 0.000 0.299 251 G HA3 0.713 4.673 3.960 -0.001 0.000 0.299 251 G C -1.826 172.499 174.900 -0.958 0.000 1.372 251 G CA -0.599 44.033 45.100 -0.778 0.000 0.781 251 G HN 0.568 nan 8.290 nan 0.000 0.491 252 I N 0.297 120.631 120.570 -0.394 0.000 2.619 252 I HA 0.403 4.572 4.170 -0.001 0.000 0.292 252 I C -0.375 175.909 176.117 0.278 0.000 1.100 252 I CA -0.843 60.410 61.300 -0.078 0.000 1.043 252 I CB 2.396 40.349 38.000 -0.079 0.000 1.239 252 I HN 0.759 nan 8.210 nan 0.000 0.420 253 Q N 3.235 123.255 119.800 0.368 0.000 2.297 253 Q HA 0.560 4.900 4.340 -0.001 0.000 0.269 253 Q C -1.181 174.885 176.000 0.110 0.000 1.051 253 Q CA -0.923 55.081 55.803 0.335 0.000 0.869 253 Q CB 1.698 30.623 28.738 0.313 0.000 1.346 253 Q HN 0.523 nan 8.270 nan 0.000 0.457 254 H N 0.407 119.564 119.070 0.144 0.000 2.629 254 H HA 0.157 4.713 4.556 -0.001 0.000 0.357 254 H C 0.339 175.710 175.328 0.072 0.000 1.121 254 H CA -0.124 55.977 56.048 0.087 0.000 1.406 254 H CB 1.153 30.953 29.762 0.063 0.000 1.456 254 H HN 0.548 nan 8.280 nan 0.000 0.579 255 K N 2.220 122.710 120.400 0.151 0.000 2.214 255 K HA 0.021 4.341 4.320 -0.001 0.000 0.201 255 K C 2.033 178.684 176.600 0.084 0.000 1.049 255 K CA 0.418 56.761 56.287 0.093 0.000 0.978 255 K CB 0.236 32.773 32.500 0.061 0.000 0.842 255 K HN 0.474 nan 8.250 nan 0.000 0.474 256 R N 1.036 121.592 120.500 0.093 0.000 2.075 256 R HA 0.086 4.426 4.340 -0.001 0.000 0.226 256 R C 0.471 176.805 176.300 0.057 0.000 1.114 256 R CA 0.681 56.820 56.100 0.066 0.000 0.972 256 R CB -0.075 30.262 30.300 0.062 0.000 0.869 256 R HN 0.035 nan 8.270 nan 0.000 0.437 257 A N 0.561 123.420 122.820 0.065 0.000 2.540 257 A HA 0.029 4.349 4.320 -0.001 0.000 0.239 257 A C 1.185 178.792 177.584 0.038 0.000 1.061 257 A CA 0.570 52.630 52.037 0.038 0.000 0.758 257 A CB 0.382 19.391 19.000 0.015 0.000 0.991 257 A HN 0.608 nan 8.150 nan 0.000 0.502 258 S N 1.681 117.400 115.700 0.032 0.000 2.402 258 S HA -0.118 4.352 4.470 -0.001 0.000 0.229 258 S C 0.722 175.340 174.600 0.031 0.000 1.021 258 S CA 1.423 59.645 58.200 0.036 0.000 0.974 258 S CB -0.154 63.071 63.200 0.042 0.000 0.800 258 S HN 0.751 nan 8.310 nan 0.000 0.484 259 Q N 2.300 122.106 119.800 0.009 0.000 2.907 259 Q HA 0.393 4.732 4.340 -0.001 0.000 0.262 259 Q C -2.813 173.138 176.000 -0.082 0.000 0.997 259 Q CA -2.149 53.626 55.803 -0.048 0.000 0.797 259 Q CB 1.740 30.448 28.738 -0.052 0.000 1.228 259 Q HN 0.430 nan 8.270 nan 0.000 0.466 260 P HA 0.037 nan 4.420 nan 0.000 0.275 260 P C -0.184 177.163 177.300 0.077 0.000 1.228 260 P CA -0.035 63.102 63.100 0.061 0.000 0.786 260 P CB 1.200 32.988 31.700 0.147 0.000 0.927 261 T N 2.761 117.345 114.554 0.051 0.000 2.849 261 T HA 0.580 4.930 4.350 -0.001 0.000 0.284 261 T C 0.057 174.917 174.700 0.268 0.000 1.004 261 T CA 0.275 62.385 62.100 0.016 0.000 1.021 261 T CB -0.048 68.778 68.868 -0.069 0.000 1.013 261 T HN 0.479 nan 8.240 nan 0.000 0.527 262 F N -2.081 117.952 119.950 0.140 0.000 2.773 262 F HA 0.776 5.302 4.527 -0.000 0.000 0.314 262 F C -0.465 175.438 175.800 0.173 0.000 1.160 262 F CA -1.343 56.776 58.000 0.197 0.000 0.920 262 F CB 1.016 40.151 39.000 0.224 0.000 1.323 262 F HN 0.805 nan 8.300 nan 0.000 0.457 263 G N 0.396 109.456 108.800 0.433 0.000 2.696 263 G HA2 0.758 4.717 3.960 -0.001 0.000 0.295 263 G HA3 0.758 4.717 3.960 -0.001 0.000 0.295 263 G C -2.184 172.968 174.900 0.420 0.000 1.398 263 G CA -0.883 44.380 45.100 0.272 0.000 0.920 263 G HN 1.316 nan 8.290 nan 0.000 0.492 264 F N -1.434 118.668 119.950 0.254 0.000 2.668 264 F HA 0.816 5.343 4.527 -0.000 0.000 0.309 264 F C -0.642 175.218 175.800 0.101 0.000 1.117 264 F CA -1.183 56.879 58.000 0.104 0.000 0.951 264 F CB 1.543 40.634 39.000 0.151 0.000 1.323 264 F HN 0.451 nan 8.300 nan 0.000 0.451 265 T N 2.086 116.776 114.554 0.227 0.000 2.823 265 T HA 0.620 4.970 4.350 -0.001 0.000 0.279 265 T C -0.942 173.808 174.700 0.084 0.000 0.998 265 T CA -0.629 61.526 62.100 0.091 0.000 0.994 265 T CB 1.735 70.609 68.868 0.010 0.000 0.960 265 T HN 0.565 nan 8.240 nan 0.000 0.448 266 V N 3.540 123.393 119.914 -0.102 0.000 2.357 266 V HA 0.258 4.378 4.120 -0.001 0.000 0.284 266 V C -0.118 175.621 176.094 -0.591 0.000 1.018 266 V CA -0.891 61.154 62.300 -0.426 0.000 0.841 266 V CB 0.693 31.971 31.823 -0.908 0.000 0.991 266 V HN 0.946 nan 8.190 nan 0.000 0.437 267 H N 4.708 123.508 119.070 -0.451 0.000 2.911 267 H HA 0.275 4.830 4.556 -0.001 0.000 0.273 267 H C -0.578 174.539 175.328 -0.351 0.000 1.157 267 H CA -0.542 55.303 56.048 -0.338 0.000 1.402 267 H CB 0.251 29.916 29.762 -0.163 0.000 1.463 267 H HN 0.669 nan 8.280 nan 0.000 0.475 268 W N 4.893 125.989 121.300 -0.340 0.000 2.322 268 W HA 0.027 4.686 4.660 -0.001 0.000 0.328 268 W C 0.762 177.013 176.519 -0.446 0.000 1.395 268 W CA -0.640 56.433 57.345 -0.453 0.000 1.267 268 W CB 0.392 29.389 29.460 -0.772 0.000 1.259 268 W HN 0.674 nan 8.180 nan 0.000 0.560 269 N N 2.067 120.841 118.700 0.123 0.000 2.398 269 N HA 0.017 4.757 4.740 -0.001 0.000 0.188 269 N C 0.502 176.140 175.510 0.214 0.000 1.122 269 N CA 0.394 53.577 53.050 0.222 0.000 0.866 269 N CB -0.113 38.564 38.487 0.316 0.000 0.970 269 N HN 0.470 nan 8.380 nan 0.000 0.462 270 F N -2.061 117.970 119.950 0.135 0.000 2.781 270 F HA 0.510 5.037 4.527 -0.001 0.000 0.322 270 F C 0.386 176.202 175.800 0.026 0.000 1.108 270 F CA -0.815 57.227 58.000 0.070 0.000 1.179 270 F CB -0.224 38.811 39.000 0.058 0.000 1.072 270 F HN -0.140 nan 8.300 nan 0.000 0.545 271 S N -0.979 114.534 115.700 -0.312 0.000 2.688 271 S HA 0.407 4.876 4.470 -0.001 0.000 0.275 271 S C -0.001 174.484 174.600 -0.192 0.000 1.175 271 S CA -0.676 57.393 58.200 -0.218 0.000 0.818 271 S CB 1.506 64.518 63.200 -0.313 0.000 1.157 271 S HN 0.015 nan 8.310 nan 0.000 0.482 272 E N 0.919 121.037 120.200 -0.137 0.000 2.465 272 E HA 0.303 4.652 4.350 -0.001 0.000 0.191 272 E C -0.012 176.523 176.600 -0.109 0.000 1.053 272 E CA 0.089 56.418 56.400 -0.118 0.000 0.869 272 E CB 0.229 29.881 29.700 -0.079 0.000 0.977 272 E HN 0.512 nan 8.360 nan 0.000 0.483 273 S N 0.201 115.843 115.700 -0.096 0.000 2.652 273 S HA 0.472 4.942 4.470 -0.001 0.000 0.270 273 S C 0.257 174.921 174.600 0.107 0.000 1.243 273 S CA -0.283 57.916 58.200 -0.001 0.000 0.999 273 S CB 1.540 64.724 63.200 -0.027 0.000 0.973 273 S HN -0.054 nan 8.310 nan 0.000 0.544 274 T N 1.697 116.315 114.554 0.107 0.000 2.912 274 T HA 0.550 4.900 4.350 -0.001 0.000 0.299 274 T C -0.795 173.950 174.700 0.075 0.000 1.052 274 T CA -0.549 61.555 62.100 0.006 0.000 0.996 274 T CB 1.786 70.623 68.868 -0.052 0.000 1.070 274 T HN 0.501 nan 8.240 nan 0.000 0.465 275 T N 2.224 116.764 114.554 -0.024 0.000 2.856 275 T HA 0.686 5.035 4.350 -0.001 0.000 0.283 275 T C -0.167 174.484 174.700 -0.081 0.000 1.008 275 T CA -0.706 61.394 62.100 -0.001 0.000 0.997 275 T CB 1.331 70.252 68.868 0.088 0.000 0.992 275 T HN 0.616 nan 8.240 nan 0.000 0.454 276 V N 0.477 120.334 119.914 -0.094 0.000 2.628 276 V HA 0.852 4.971 4.120 -0.001 0.000 0.306 276 V C -1.276 174.694 176.094 -0.207 0.000 1.045 276 V CA -1.008 61.237 62.300 -0.091 0.000 0.905 276 V CB 1.114 32.906 31.823 -0.052 0.000 0.997 276 V HN 0.718 nan 8.190 nan 0.000 0.436 277 F N 2.097 121.831 119.950 -0.360 0.000 2.508 277 F HA 0.837 5.363 4.527 -0.001 0.000 0.325 277 F C 0.609 176.216 175.800 -0.321 0.000 1.090 277 F CA -0.152 57.639 58.000 -0.348 0.000 0.945 277 F CB 2.521 41.040 39.000 -0.801 0.000 1.156 277 F HN 0.884 nan 8.300 nan 0.000 0.463 278 T N -0.460 114.075 114.554 -0.031 0.000 2.903 278 T HA 0.964 5.314 4.350 -0.001 0.000 0.299 278 T C -0.419 174.090 174.700 -0.319 0.000 1.093 278 T CA -0.678 61.299 62.100 -0.206 0.000 1.002 278 T CB 1.988 70.766 68.868 -0.151 0.000 1.127 278 T HN 1.052 nan 8.240 nan 0.000 0.488 279 G N 0.178 108.504 108.800 -0.789 0.000 2.348 279 G HA2 0.530 4.489 3.960 -0.001 0.000 0.296 279 G HA3 0.530 4.489 3.960 -0.001 0.000 0.296 279 G C -2.189 172.216 174.900 -0.825 0.000 1.258 279 G CA -0.762 43.965 45.100 -0.622 0.000 0.868 279 G HN 0.905 nan 8.290 nan 0.000 0.488 280 Q N -1.321 118.269 119.800 -0.350 0.000 2.359 280 Q HA 0.533 4.873 4.340 -0.001 0.000 0.274 280 Q C -1.370 174.536 176.000 -0.158 0.000 1.074 280 Q CA -0.719 54.906 55.803 -0.297 0.000 0.810 280 Q CB 2.590 31.005 28.738 -0.538 0.000 1.342 280 Q HN 0.790 nan 8.270 nan 0.000 0.427 281 c N 4.773 123.315 118.600 -0.096 0.000 2.303 281 c HA 0.611 5.181 4.570 -0.001 0.000 0.341 281 c C -1.035 172.913 174.090 -0.237 0.000 1.244 281 c CA -0.363 55.930 56.329 -0.061 0.000 1.765 281 c CB -1.264 41.248 42.510 0.003 0.000 2.379 281 c HN 0.665 nan 8.230 nan 0.000 0.530 282 F N 6.034 126.072 119.950 0.148 0.000 2.450 282 F HA 0.674 5.201 4.527 -0.001 0.000 0.332 282 F C 0.410 176.283 175.800 0.120 0.000 1.093 282 F CA -0.809 57.261 58.000 0.118 0.000 1.003 282 F CB 1.070 40.134 39.000 0.106 0.000 1.151 282 F HN 0.361 nan 8.300 nan 0.000 0.474 283 I N 1.931 122.673 120.570 0.287 0.000 2.436 283 I HA 0.353 4.523 4.170 -0.001 0.000 0.289 283 I C -0.587 175.626 176.117 0.160 0.000 1.010 283 I CA -1.000 60.414 61.300 0.191 0.000 1.098 283 I CB 1.330 39.409 38.000 0.132 0.000 1.266 283 I HN 0.491 nan 8.210 nan 0.000 0.434 284 D N 5.256 125.732 120.400 0.127 0.000 2.478 284 D HA 0.233 4.872 4.640 -0.001 0.000 0.274 284 D C 0.930 177.270 176.300 0.067 0.000 1.234 284 D CA -0.506 53.546 54.000 0.087 0.000 1.069 284 D CB 0.672 41.514 40.800 0.070 0.000 1.113 284 D HN 0.428 nan 8.370 nan 0.000 0.571 285 R N -0.560 119.969 120.500 0.049 0.000 2.127 285 R HA -0.110 4.230 4.340 -0.001 0.000 0.238 285 R C 1.019 177.341 176.300 0.036 0.000 1.134 285 R CA 1.460 57.583 56.100 0.039 0.000 0.975 285 R CB -0.772 29.545 30.300 0.029 0.000 0.865 285 R HN 0.553 nan 8.270 nan 0.000 0.447 286 N N -0.630 118.092 118.700 0.037 0.000 2.280 286 N HA 0.092 4.831 4.740 -0.001 0.000 0.192 286 N C 0.575 176.105 175.510 0.033 0.000 1.109 286 N CA 0.407 53.475 53.050 0.031 0.000 0.855 286 N CB 1.236 39.739 38.487 0.027 0.000 0.974 286 N HN 0.333 nan 8.380 nan 0.000 0.482 287 G N 1.193 110.019 108.800 0.044 0.000 2.157 287 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.248 287 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.248 287 G C 0.046 174.978 174.900 0.054 0.000 0.979 287 G CA -0.207 44.920 45.100 0.046 0.000 0.650 287 G HN 0.346 nan 8.290 nan 0.000 0.529 288 K N 1.061 121.500 120.400 0.064 0.000 2.276 288 K HA 0.412 4.732 4.320 -0.001 0.000 0.283 288 K C 0.215 176.893 176.600 0.130 0.000 1.044 288 K CA -0.223 56.111 56.287 0.078 0.000 0.944 288 K CB 0.327 32.870 32.500 0.073 0.000 1.012 288 K HN 0.433 nan 8.250 nan 0.000 0.472 289 E N 2.107 122.403 120.200 0.160 0.000 2.214 289 E HA 0.321 4.671 4.350 -0.001 0.000 0.274 289 E C -1.363 175.448 176.600 0.352 0.000 0.977 289 E CA -0.882 55.677 56.400 0.264 0.000 0.827 289 E CB 2.403 32.298 29.700 0.325 0.000 1.130 289 E HN 0.224 nan 8.360 nan 0.000 0.394 290 V N 4.130 124.271 119.914 0.377 0.000 2.686 290 V HA 0.342 4.462 4.120 -0.001 0.000 0.306 290 V C -1.439 174.869 176.094 0.357 0.000 1.065 290 V CA -0.687 61.853 62.300 0.399 0.000 0.894 290 V CB 1.420 33.445 31.823 0.337 0.000 1.004 290 V HN 0.531 nan 8.190 nan 0.000 0.424 291 L N 7.169 128.563 121.223 0.285 0.000 2.260 291 L HA 0.576 4.916 4.340 -0.001 0.000 0.289 291 L C -0.015 177.114 176.870 0.432 0.000 1.057 291 L CA -0.595 54.396 54.840 0.251 0.000 0.811 291 L CB 0.989 43.025 42.059 -0.039 0.000 1.184 291 L HN 0.435 nan 8.230 nan 0.000 0.429 292 K N 3.359 124.012 120.400 0.422 0.000 2.253 292 K HA 0.414 4.733 4.320 -0.001 0.000 0.277 292 K C 0.069 176.873 176.600 0.341 0.000 1.053 292 K CA -0.209 56.321 56.287 0.404 0.000 0.892 292 K CB 1.669 34.429 32.500 0.432 0.000 1.102 292 K HN 0.707 nan 8.250 nan 0.000 0.469 293 T N 0.086 114.890 114.554 0.417 0.000 2.916 293 T HA 0.710 5.059 4.350 -0.001 0.000 0.292 293 T C 0.029 174.932 174.700 0.338 0.000 1.055 293 T CA -0.982 61.353 62.100 0.392 0.000 1.009 293 T CB 1.490 70.767 68.868 0.682 0.000 1.118 293 T HN 0.296 nan 8.240 nan 0.000 0.497 294 M N 2.212 121.931 119.600 0.198 0.000 2.602 294 M HA 0.589 5.069 4.480 -0.001 0.000 0.312 294 M C -1.169 175.144 176.300 0.020 0.000 1.181 294 M CA -0.691 54.633 55.300 0.040 0.000 0.910 294 M CB 2.508 35.078 32.600 -0.049 0.000 1.723 294 M HN 0.897 nan 8.290 nan 0.000 0.459 295 W N 1.659 122.858 121.300 -0.168 0.000 3.031 295 W HA 0.787 5.447 4.660 -0.000 0.000 0.337 295 W C -2.680 173.687 176.519 -0.254 0.000 1.187 295 W CA -0.990 56.111 57.345 -0.407 0.000 1.166 295 W CB 1.001 29.900 29.460 -0.936 0.000 1.437 295 W HN 0.535 nan 8.180 nan 0.000 0.551 296 L N 3.543 124.853 121.223 0.144 0.000 2.362 296 L HA 0.449 4.789 4.340 -0.001 0.000 0.275 296 L C -0.838 176.166 176.870 0.224 0.000 0.998 296 L CA -1.069 53.870 54.840 0.165 0.000 0.820 296 L CB 1.894 43.973 42.059 0.033 0.000 1.270 296 L HN 0.303 nan 8.230 nan 0.000 0.415 297 L N 4.129 125.533 121.223 0.302 0.000 2.294 297 L HA 0.533 4.872 4.340 -0.001 0.000 0.283 297 L C -0.362 176.564 176.870 0.094 0.000 1.015 297 L CA -0.388 54.550 54.840 0.164 0.000 0.831 297 L CB 1.118 43.249 42.059 0.120 0.000 1.217 297 L HN 0.511 nan 8.230 nan 0.000 0.420 298 R N 3.243 123.777 120.500 0.057 0.000 2.229 298 R HA 0.625 4.965 4.340 -0.001 0.000 0.328 298 R C -0.749 175.548 176.300 -0.005 0.000 1.009 298 R CA 0.022 56.132 56.100 0.017 0.000 0.864 298 R CB 0.806 31.111 30.300 0.008 0.000 1.085 298 R HN 0.770 nan 8.270 nan 0.000 0.453 299 S N 1.754 117.433 115.700 -0.035 0.000 2.646 299 S HA 0.294 4.764 4.470 -0.001 0.000 0.276 299 S C -0.561 174.001 174.600 -0.064 0.000 1.222 299 S CA -0.655 57.509 58.200 -0.061 0.000 1.014 299 S CB 1.485 64.635 63.200 -0.084 0.000 0.991 299 S HN 0.652 nan 8.310 nan 0.000 0.533 300 S N 1.650 117.307 115.700 -0.072 0.000 2.499 300 S HA 0.476 4.946 4.470 -0.001 0.000 0.275 300 S C -0.178 174.365 174.600 -0.095 0.000 1.257 300 S CA -0.726 57.432 58.200 -0.070 0.000 1.050 300 S CB -0.515 62.645 63.200 -0.068 0.000 0.937 300 S HN 0.597 nan 8.310 nan 0.000 0.490 301 V N 3.640 123.501 119.914 -0.088 0.000 3.103 301 V HA 0.634 4.753 4.120 -0.001 0.000 0.318 301 V C 0.765 176.793 176.094 -0.110 0.000 1.114 301 V CA -0.928 61.293 62.300 -0.132 0.000 1.020 301 V CB 1.432 33.198 31.823 -0.095 0.000 1.085 301 V HN 0.729 nan 8.190 nan 0.000 0.446 302 N N 1.534 120.110 118.700 -0.207 0.000 2.216 302 N HA 0.028 4.767 4.740 -0.001 0.000 0.183 302 N C 0.121 175.651 175.510 0.033 0.000 1.017 302 N CA 1.738 54.716 53.050 -0.121 0.000 0.861 302 N CB -0.388 37.966 38.487 -0.222 0.000 0.986 302 N HN 1.061 nan 8.380 nan 0.000 0.428 303 D N -2.261 118.238 120.400 0.166 0.000 2.713 303 D HA 0.098 4.737 4.640 -0.001 0.000 0.306 303 D C 0.478 176.898 176.300 0.200 0.000 1.299 303 D CA -0.699 53.404 54.000 0.171 0.000 0.823 303 D CB 0.320 41.220 40.800 0.167 0.000 1.353 303 D HN -0.116 nan 8.370 nan 0.000 0.447 304 I N 0.364 121.009 120.570 0.125 0.000 2.567 304 I HA -0.198 3.971 4.170 -0.001 0.000 0.257 304 I C 1.703 177.885 176.117 0.109 0.000 1.184 304 I CA 1.701 63.061 61.300 0.100 0.000 1.451 304 I CB -0.014 38.024 38.000 0.064 0.000 1.089 304 I HN 0.511 nan 8.210 nan 0.000 0.441 305 S N -0.437 115.312 115.700 0.081 0.000 2.507 305 S HA -0.162 4.308 4.470 -0.001 0.000 0.235 305 S C 1.405 175.988 174.600 -0.027 0.000 0.988 305 S CA 0.721 58.909 58.200 -0.019 0.000 0.944 305 S CB -0.545 62.564 63.200 -0.152 0.000 0.762 305 S HN 0.607 nan 8.310 nan 0.000 0.526 306 Y N 0.946 121.323 120.300 0.128 0.000 2.458 306 Y HA 0.321 4.871 4.550 -0.000 0.000 0.256 306 Y C 1.779 177.594 175.900 -0.143 0.000 1.159 306 Y CA -0.392 57.726 58.100 0.030 0.000 1.261 306 Y CB -0.164 38.269 38.460 -0.045 0.000 1.119 306 Y HN 0.306 nan 8.280 nan 0.000 0.524 307 D N 0.743 121.218 120.400 0.124 0.000 2.182 307 D HA -0.223 4.417 4.640 -0.001 0.000 0.201 307 D C 2.063 178.363 176.300 0.000 0.000 0.986 307 D CA 1.686 55.715 54.000 0.048 0.000 0.847 307 D CB -0.196 40.655 40.800 0.085 0.000 0.942 307 D HN 0.502 nan 8.370 nan 0.000 0.467 308 W N 2.031 123.354 121.300 0.039 0.000 2.331 308 W HA -0.202 4.458 4.660 -0.000 0.000 0.291 308 W C 1.172 177.712 176.519 0.035 0.000 1.214 308 W CA 1.256 58.616 57.345 0.025 0.000 1.228 308 W CB -0.859 28.605 29.460 0.007 0.000 1.135 308 W HN 0.168 nan 8.180 nan 0.000 0.537 309 K N 0.585 120.353 120.400 -1.053 0.000 2.387 309 K HA 0.448 4.767 4.320 -0.001 0.000 0.198 309 K C 1.607 177.940 176.600 -0.446 0.000 1.022 309 K CA 0.668 56.328 56.287 -1.045 0.000 1.128 309 K CB -0.021 31.453 32.500 -1.710 0.000 0.853 309 K HN -0.007 nan 8.250 nan 0.000 0.523 310 A N 0.994 123.651 122.820 -0.271 0.000 2.275 310 A HA 0.121 4.441 4.320 -0.001 0.000 0.212 310 A C 0.133 177.671 177.584 -0.078 0.000 1.201 310 A CA 0.144 52.089 52.037 -0.154 0.000 0.843 310 A CB 0.153 19.090 19.000 -0.105 0.000 0.873 310 A HN 0.244 nan 8.150 nan 0.000 0.492 311 T N 0.896 115.417 114.554 -0.055 0.000 2.864 311 T HA 0.448 4.797 4.350 -0.001 0.000 0.299 311 T C -0.280 174.429 174.700 0.014 0.000 1.011 311 T CA -0.458 61.639 62.100 -0.005 0.000 0.975 311 T CB 1.229 70.099 68.868 0.003 0.000 0.962 311 T HN 0.359 nan 8.240 nan 0.000 0.448 312 R N 1.369 121.909 120.500 0.067 0.000 2.536 312 R HA 0.790 5.130 4.340 -0.001 0.000 0.279 312 R C -0.713 175.632 176.300 0.074 0.000 1.001 312 R CA -0.759 55.403 56.100 0.104 0.000 1.027 312 R CB 1.679 32.104 30.300 0.209 0.000 1.096 312 R HN 0.384 nan 8.270 nan 0.000 0.502 313 V N 0.932 120.748 119.914 -0.163 0.000 2.876 313 V HA 0.917 5.037 4.120 -0.001 0.000 0.312 313 V C -0.475 174.971 176.094 -1.079 0.000 1.085 313 V CA -0.105 61.883 62.300 -0.519 0.000 0.945 313 V CB 1.961 33.611 31.823 -0.289 0.000 1.017 313 V HN 0.941 nan 8.190 nan 0.000 0.428 314 G N 3.461 111.182 108.800 -1.798 0.000 2.554 314 G HA2 0.563 4.523 3.960 -0.001 0.000 0.306 314 G HA3 0.563 4.523 3.960 -0.001 0.000 0.306 314 G C -1.855 172.348 174.900 -1.163 0.000 1.320 314 G CA -0.076 44.104 45.100 -1.533 0.000 0.800 314 G HN 1.480 nan 8.290 nan 0.000 0.481 315 Y N -0.850 119.150 120.300 -0.500 0.000 2.602 315 Y HA 0.852 5.402 4.550 -0.001 0.000 0.342 315 Y C -0.689 175.401 175.900 0.316 0.000 1.029 315 Y CA -1.398 56.655 58.100 -0.078 0.000 1.080 315 Y CB 1.864 40.311 38.460 -0.021 0.000 1.284 315 Y HN 0.590 nan 8.280 nan 0.000 0.485 316 N N 1.184 120.126 118.700 0.404 0.000 2.446 316 N HA 0.316 5.055 4.740 -0.001 0.000 0.272 316 N C -2.210 173.502 175.510 0.337 0.000 1.127 316 N CA -1.065 52.120 53.050 0.225 0.000 0.896 316 N CB 1.454 40.095 38.487 0.256 0.000 1.658 316 N HN 0.588 nan 8.380 nan 0.000 0.483 317 N N 1.497 120.314 118.700 0.195 0.000 2.408 317 N HA 0.423 5.162 4.740 -0.001 0.000 0.280 317 N C -1.459 174.117 175.510 0.110 0.000 1.002 317 N CA -0.118 53.090 53.050 0.263 0.000 0.907 317 N CB 1.153 39.806 38.487 0.276 0.000 1.161 317 N HN 0.305 nan 8.380 nan 0.000 0.488 318 F N 0.373 120.470 119.950 0.245 0.000 2.443 318 F HA 0.443 4.969 4.527 -0.001 0.000 0.335 318 F C 1.121 177.159 175.800 0.397 0.000 1.104 318 F CA -0.592 57.566 58.000 0.264 0.000 1.013 318 F CB 1.709 40.782 39.000 0.121 0.000 1.136 318 F HN 0.264 nan 8.300 nan 0.000 0.470 319 T N -0.438 114.476 114.554 0.600 0.000 2.924 319 T HA 0.575 4.925 4.350 -0.001 0.000 0.291 319 T C -0.463 174.441 174.700 0.340 0.000 1.045 319 T CA -1.179 61.216 62.100 0.492 0.000 1.015 319 T CB 1.667 70.683 68.868 0.247 0.000 1.103 319 T HN 0.547 nan 8.240 nan 0.000 0.496 320 R N 0.845 121.295 120.500 -0.084 0.000 2.389 320 R HA 0.374 4.713 4.340 -0.001 0.000 0.295 320 R C -0.601 175.539 176.300 -0.266 0.000 1.075 320 R CA -0.743 55.012 56.100 -0.575 0.000 1.005 320 R CB 0.224 30.094 30.300 -0.716 0.000 0.987 320 R HN 0.389 nan 8.270 nan 0.000 0.452 321 L N 3.258 124.322 121.223 -0.265 0.000 2.361 321 L HA 0.140 4.479 4.340 -0.001 0.000 0.278 321 L C 0.525 177.295 176.870 -0.167 0.000 1.113 321 L CA 1.044 55.794 54.840 -0.151 0.000 0.849 321 L CB 0.452 42.445 42.059 -0.111 0.000 1.155 321 L HN 0.858 nan 8.230 nan 0.000 0.452 322 S N 0.000 115.632 115.700 -0.114 0.000 2.498 322 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 322 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 322 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517