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 1y55_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 0.000 176.629 176.600 0.048 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 3.322 121.955 118.600 0.055 0.000 2.303 204 c HA 0.648 5.218 4.570 -0.001 0.000 0.341 204 c C 0.147 174.269 174.090 0.053 0.000 1.244 204 c CA -0.042 56.330 56.329 0.073 0.000 1.765 204 c CB -0.141 42.415 42.510 0.076 0.000 2.379 204 c HN 0.642 nan 8.230 nan 0.000 0.530 205 S N 4.012 119.753 115.700 0.069 0.000 2.509 205 S HA 0.570 5.040 4.470 -0.001 0.000 0.297 205 S C 0.494 175.150 174.600 0.093 0.000 1.118 205 S CA -0.649 57.572 58.200 0.036 0.000 1.074 205 S CB 1.047 64.255 63.200 0.015 0.000 1.038 205 S HN 0.700 nan 8.310 nan 0.000 0.498 206 L N 3.514 124.698 121.223 -0.065 0.000 2.298 206 L HA 0.252 4.591 4.340 -0.001 0.000 0.209 206 L C 1.342 178.199 176.870 -0.023 0.000 1.084 206 L CA 1.013 55.746 54.840 -0.178 0.000 0.816 206 L CB -0.786 40.849 42.059 -0.706 0.000 0.967 206 L HN 0.651 nan 8.230 nan 0.000 0.460 207 T N 0.656 115.151 114.554 -0.099 0.000 2.905 207 T HA 0.423 4.772 4.350 -0.001 0.000 0.299 207 T C 0.540 175.217 174.700 -0.039 0.000 1.024 207 T CA 0.944 62.999 62.100 -0.075 0.000 1.151 207 T CB 0.027 68.852 68.868 -0.071 0.000 0.987 207 T HN 0.598 nan 8.240 nan 0.000 0.535 208 G N 2.927 111.690 108.800 -0.063 0.000 2.270 208 G HA2 0.107 4.066 3.960 -0.001 0.000 0.268 208 G HA3 0.107 4.066 3.960 -0.001 0.000 0.268 208 G C -1.759 173.013 174.900 -0.214 0.000 1.312 208 G CA -1.055 43.934 45.100 -0.185 0.000 1.050 208 G HN 0.664 nan 8.290 nan 0.000 0.474 209 K N -0.657 119.495 120.400 -0.413 0.000 2.221 209 K HA 0.669 4.988 4.320 -0.001 0.000 0.258 209 K C -1.457 174.840 176.600 -0.505 0.000 0.944 209 K CA -0.406 55.710 56.287 -0.285 0.000 0.823 209 K CB 2.085 34.466 32.500 -0.198 0.000 1.113 209 K HN 0.494 nan 8.250 nan 0.000 0.431 210 W N 0.141 121.404 121.300 -0.061 0.000 3.033 210 W HA 0.427 5.086 4.660 -0.001 0.000 0.336 210 W C -0.266 176.304 176.519 0.085 0.000 1.173 210 W CA -0.662 56.702 57.345 0.031 0.000 1.185 210 W CB 2.237 31.715 29.460 0.031 0.000 1.425 210 W HN 0.341 nan 8.180 nan 0.000 0.536 211 T N 1.940 116.727 114.554 0.388 0.000 2.893 211 T HA 0.507 4.857 4.350 -0.001 0.000 0.291 211 T C -0.599 174.195 174.700 0.156 0.000 1.028 211 T CA -0.563 61.666 62.100 0.215 0.000 0.995 211 T CB 0.703 69.629 68.868 0.096 0.000 1.051 211 T HN 0.504 nan 8.240 nan 0.000 0.470 212 N N 1.910 120.550 118.700 -0.100 0.000 2.592 212 N HA 0.330 5.070 4.740 -0.001 0.000 0.292 212 N C 1.010 176.441 175.510 -0.131 0.000 1.260 212 N CA -0.802 52.040 53.050 -0.346 0.000 0.910 212 N CB 0.274 38.143 38.487 -1.030 0.000 1.257 212 N HN 0.594 nan 8.380 nan 0.000 0.569 213 N N -0.191 118.446 118.700 -0.106 0.000 2.520 213 N HA -0.100 4.639 4.740 -0.001 0.000 0.185 213 N C 0.775 176.273 175.510 -0.021 0.000 1.068 213 N CA 0.767 53.809 53.050 -0.014 0.000 0.911 213 N CB -0.185 38.330 38.487 0.047 0.000 0.961 213 N HN 0.571 nan 8.380 nan 0.000 0.446 214 L N -0.746 120.449 121.223 -0.046 0.000 2.592 214 L HA 0.270 4.610 4.340 -0.001 0.000 0.227 214 L C 1.384 178.249 176.870 -0.009 0.000 1.127 214 L CA 0.419 55.247 54.840 -0.020 0.000 0.884 214 L CB -0.137 41.916 42.059 -0.011 0.000 1.065 214 L HN 0.338 nan 8.230 nan 0.000 0.457 215 G N -0.538 108.253 108.800 -0.015 0.000 2.175 215 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 215 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 215 G C 0.332 175.229 174.900 -0.005 0.000 0.982 215 G CA 0.222 45.318 45.100 -0.006 0.000 0.641 215 G HN 0.303 nan 8.290 nan 0.000 0.527 216 S N 0.351 116.049 115.700 -0.004 0.000 2.585 216 S HA 0.659 5.129 4.470 -0.001 0.000 0.273 216 S C 0.557 175.116 174.600 -0.067 0.000 1.339 216 S CA 0.506 58.701 58.200 -0.009 0.000 1.028 216 S CB 1.013 64.266 63.200 0.087 0.000 0.906 216 S HN 1.143 nan 8.310 nan 0.000 0.528 217 I N -0.447 120.038 120.570 -0.142 0.000 2.828 217 I HA 0.793 4.963 4.170 -0.001 0.000 0.302 217 I C -0.786 175.164 176.117 -0.279 0.000 1.101 217 I CA -1.232 60.004 61.300 -0.107 0.000 1.031 217 I CB 2.046 40.021 38.000 -0.040 0.000 1.231 217 I HN 0.733 nan 8.210 nan 0.000 0.427 218 M N 2.266 121.780 119.600 -0.144 0.000 2.520 218 M HA 0.665 5.145 4.480 -0.001 0.000 0.283 218 M C -1.607 174.678 176.300 -0.024 0.000 1.237 218 M CA -0.343 54.854 55.300 -0.172 0.000 0.885 218 M CB 2.455 34.880 32.600 -0.291 0.000 1.727 218 M HN 0.548 nan 8.290 nan 0.000 0.468 219 T N 3.023 117.552 114.554 -0.041 0.000 2.829 219 T HA 0.724 5.073 4.350 -0.001 0.000 0.280 219 T C -0.647 174.022 174.700 -0.052 0.000 0.999 219 T CA -0.502 61.583 62.100 -0.024 0.000 0.983 219 T CB 1.297 70.146 68.868 -0.032 0.000 0.968 219 T HN 0.579 nan 8.240 nan 0.000 0.446 220 I N 2.944 123.483 120.570 -0.051 0.000 2.465 220 I HA 0.452 4.621 4.170 -0.001 0.000 0.291 220 I C 0.670 176.747 176.117 -0.068 0.000 1.014 220 I CA -0.960 60.276 61.300 -0.108 0.000 1.093 220 I CB 1.866 39.694 38.000 -0.286 0.000 1.267 220 I HN 0.405 nan 8.210 nan 0.000 0.431 221 R N 3.160 123.644 120.500 -0.026 0.000 2.584 221 R HA 0.635 4.975 4.340 -0.001 0.000 0.253 221 R C 0.136 176.431 176.300 -0.008 0.000 1.251 221 R CA -0.766 55.327 56.100 -0.012 0.000 1.129 221 R CB 0.375 30.679 30.300 0.007 0.000 1.239 221 R HN 0.680 nan 8.270 nan 0.000 0.595 222 A N 0.819 123.639 122.820 0.000 0.000 2.498 222 A HA 0.182 4.501 4.320 -0.001 0.000 0.239 222 A C -0.027 177.579 177.584 0.036 0.000 1.068 222 A CA -0.226 51.813 52.037 0.003 0.000 0.766 222 A CB 0.210 19.211 19.000 0.002 0.000 1.003 222 A HN 0.323 nan 8.150 nan 0.000 0.497 223 V N 4.544 124.475 119.914 0.029 0.000 2.406 223 V HA 0.181 4.300 4.120 -0.001 0.000 0.272 223 V C 0.540 176.667 176.094 0.055 0.000 1.043 223 V CA -0.585 61.761 62.300 0.076 0.000 0.915 223 V CB 0.658 32.510 31.823 0.048 0.000 0.988 223 V HN 1.098 nan 8.190 nan 0.000 0.466 224 N N 3.652 122.388 118.700 0.061 0.000 2.366 224 N HA 0.081 4.821 4.740 -0.001 0.000 0.277 224 N C 1.374 176.902 175.510 0.030 0.000 1.275 224 N CA 0.029 53.099 53.050 0.033 0.000 0.964 224 N CB 0.267 38.766 38.487 0.021 0.000 1.167 224 N HN 0.505 nan 8.380 nan 0.000 0.568 225 S N -0.927 114.784 115.700 0.018 0.000 2.442 225 S HA -0.095 4.375 4.470 -0.001 0.000 0.236 225 S C 1.323 175.931 174.600 0.013 0.000 1.007 225 S CA 0.549 58.758 58.200 0.015 0.000 0.965 225 S CB -0.385 62.821 63.200 0.009 0.000 0.773 225 S HN 0.609 nan 8.310 nan 0.000 0.504 226 R N 0.713 121.217 120.500 0.008 0.000 2.310 226 R HA 0.282 4.622 4.340 -0.001 0.000 0.202 226 R C 1.509 177.808 176.300 -0.002 0.000 0.933 226 R CA 0.399 56.496 56.100 -0.005 0.000 1.054 226 R CB -0.177 30.113 30.300 -0.016 0.000 0.985 226 R HN 0.589 nan 8.270 nan 0.000 0.489 227 G N 1.410 110.230 108.800 0.033 0.000 2.159 227 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.256 227 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.256 227 G C -0.274 174.707 174.900 0.134 0.000 0.977 227 G CA -0.086 45.063 45.100 0.081 0.000 0.652 227 G HN 0.398 nan 8.290 nan 0.000 0.531 228 E N -0.352 119.883 120.200 0.059 0.000 2.331 228 E HA 0.623 4.973 4.350 -0.001 0.000 0.272 228 E C 0.021 176.666 176.600 0.076 0.000 1.036 228 E CA -0.283 56.101 56.400 -0.027 0.000 0.864 228 E CB 0.666 30.326 29.700 -0.066 0.000 1.035 228 E HN 0.635 nan 8.360 nan 0.000 0.408 229 F N -1.404 118.524 119.950 -0.037 0.000 2.631 229 F HA 0.583 5.109 4.527 -0.001 0.000 0.308 229 F C -0.462 175.294 175.800 -0.073 0.000 1.097 229 F CA -1.082 56.881 58.000 -0.063 0.000 0.952 229 F CB 1.140 40.084 39.000 -0.094 0.000 1.307 229 F HN 0.336 nan 8.300 nan 0.000 0.450 230 T N -0.935 113.690 114.554 0.118 0.000 2.927 230 T HA 1.002 5.352 4.350 -0.001 0.000 0.286 230 T C -0.274 174.471 174.700 0.075 0.000 1.040 230 T CA -0.347 61.776 62.100 0.039 0.000 1.010 230 T CB 1.559 70.425 68.868 -0.003 0.000 1.177 230 T HN 1.835 nan 8.240 nan 0.000 0.546 231 G N -0.400 108.407 108.800 0.012 0.000 2.341 231 G HA2 0.539 4.499 3.960 -0.001 0.000 0.299 231 G HA3 0.539 4.499 3.960 -0.001 0.000 0.299 231 G C -1.472 173.424 174.900 -0.008 0.000 1.274 231 G CA -0.681 44.411 45.100 -0.013 0.000 0.853 231 G HN 0.896 nan 8.290 nan 0.000 0.493 232 T N -0.078 114.477 114.554 0.001 0.000 2.921 232 T HA 0.564 4.914 4.350 -0.001 0.000 0.297 232 T C -1.855 172.897 174.700 0.086 0.000 1.013 232 T CA -0.223 61.907 62.100 0.050 0.000 0.990 232 T CB 1.804 70.697 68.868 0.041 0.000 1.023 232 T HN 0.521 nan 8.240 nan 0.000 0.447 233 Y N 2.707 123.028 120.300 0.033 0.000 2.364 233 Y HA 0.679 5.229 4.550 -0.001 0.000 0.340 233 Y C -1.187 174.838 175.900 0.209 0.000 0.975 233 Y CA -1.387 56.774 58.100 0.101 0.000 1.089 233 Y CB 1.233 39.737 38.460 0.073 0.000 1.192 233 Y HN 0.522 nan 8.280 nan 0.000 0.454 234 L N 6.322 127.621 121.223 0.126 0.000 2.324 234 L HA 0.406 4.746 4.340 -0.001 0.000 0.274 234 L C -0.174 176.838 176.870 0.236 0.000 1.012 234 L CA -0.108 54.856 54.840 0.207 0.000 0.859 234 L CB 1.068 43.168 42.059 0.069 0.000 1.224 234 L HN 0.682 nan 8.230 nan 0.000 0.429 235 T N 3.009 117.865 114.554 0.502 0.000 2.907 235 T HA 0.436 4.785 4.350 -0.001 0.000 0.298 235 T C 1.236 176.017 174.700 0.135 0.000 1.017 235 T CA 0.289 62.628 62.100 0.400 0.000 1.118 235 T CB 1.214 70.291 68.868 0.349 0.000 0.948 235 T HN 0.778 nan 8.240 nan 0.000 0.531 236 A N 4.190 127.061 122.820 0.085 0.000 2.123 236 A HA 0.402 4.721 4.320 -0.001 0.000 0.214 236 A C 0.803 178.378 177.584 -0.014 0.000 1.152 236 A CA 0.809 52.857 52.037 0.019 0.000 0.728 236 A CB -0.194 18.814 19.000 0.014 0.000 0.814 236 A HN 1.022 nan 8.150 nan 0.000 0.464 237 V N -5.287 114.614 119.914 -0.021 0.000 3.007 237 V HA 0.962 5.081 4.120 -0.001 0.000 0.311 237 V C -0.529 175.502 176.094 -0.104 0.000 1.120 237 V CA -0.521 61.745 62.300 -0.058 0.000 0.980 237 V CB 1.139 32.933 31.823 -0.047 0.000 1.033 237 V HN 1.087 nan 8.190 nan 0.000 0.429 238 A N 1.279 124.036 122.820 -0.104 0.000 2.586 238 A HA 0.663 4.982 4.320 -0.001 0.000 0.290 238 A C 0.093 177.627 177.584 -0.082 0.000 1.086 238 A CA -0.012 51.957 52.037 -0.114 0.000 0.665 238 A CB 1.181 20.163 19.000 -0.029 0.000 1.279 238 A HN 0.750 nan 8.150 nan 0.000 0.423 239 D N 0.639 120.988 120.400 -0.084 0.000 2.149 239 D HA -0.074 4.565 4.640 -0.001 0.000 0.198 239 D C -0.129 176.153 176.300 -0.031 0.000 0.990 239 D CA 1.516 55.481 54.000 -0.058 0.000 0.839 239 D CB 0.118 40.876 40.800 -0.071 0.000 0.948 239 D HN 0.458 nan 8.370 nan 0.000 0.460 240 N N 0.297 118.993 118.700 -0.006 0.000 2.762 240 N HA 0.116 4.856 4.740 -0.001 0.000 0.252 240 N C -2.079 173.405 175.510 -0.044 0.000 1.269 240 N CA -0.897 52.148 53.050 -0.008 0.000 0.799 240 N CB 2.412 40.910 38.487 0.020 0.000 1.173 240 N HN 0.024 nan 8.380 nan 0.000 0.516 241 P HA -0.071 nan 4.420 nan 0.000 0.220 241 P C 1.428 178.639 177.300 -0.148 0.000 1.148 241 P CA 0.829 63.854 63.100 -0.124 0.000 0.803 241 P CB 0.307 31.954 31.700 -0.088 0.000 0.782 242 G N 0.294 109.035 108.800 -0.099 0.000 2.498 242 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.219 242 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.219 242 G C 1.361 176.191 174.900 -0.116 0.000 1.119 242 G CA 0.388 45.433 45.100 -0.090 0.000 0.766 242 G HN 0.251 nan 8.290 nan 0.000 0.552 243 N N 0.053 118.664 118.700 -0.148 0.000 2.336 243 N HA 0.130 4.870 4.740 -0.001 0.000 0.189 243 N C 0.663 175.887 175.510 -0.477 0.000 1.113 243 N CA -0.204 52.752 53.050 -0.155 0.000 0.858 243 N CB 0.352 38.855 38.487 0.027 0.000 0.970 243 N HN 0.285 nan 8.380 nan 0.000 0.471 244 I N 1.706 121.840 120.570 -0.726 0.000 2.752 244 I HA -0.088 4.082 4.170 -0.001 0.000 0.289 244 I C 0.751 176.515 176.117 -0.590 0.000 1.197 244 I CA 0.515 61.086 61.300 -1.216 0.000 1.432 244 I CB 0.237 37.833 38.000 -0.673 0.000 1.359 244 I HN 0.075 nan 8.210 nan 0.000 0.571 245 T N 4.068 118.367 114.554 -0.424 0.000 2.901 245 T HA 0.584 4.934 4.350 -0.001 0.000 0.293 245 T C -0.298 174.548 174.700 0.244 0.000 1.084 245 T CA -1.092 61.031 62.100 0.038 0.000 1.008 245 T CB 1.217 70.184 68.868 0.165 0.000 1.170 245 T HN 0.287 nan 8.240 nan 0.000 0.509 246 L N 1.966 123.308 121.223 0.199 0.000 2.490 246 L HA 0.392 4.731 4.340 -0.001 0.000 0.274 246 L C 0.366 177.410 176.870 0.290 0.000 1.201 246 L CA 0.077 55.056 54.840 0.232 0.000 0.869 246 L CB 0.525 42.668 42.059 0.140 0.000 1.123 246 L HN 0.737 nan 8.230 nan 0.000 0.484 247 S N 3.417 119.304 115.700 0.311 0.000 2.538 247 S HA 0.520 4.990 4.470 -0.001 0.000 0.288 247 S C -2.499 172.168 174.600 0.111 0.000 1.108 247 S CA -1.078 57.265 58.200 0.239 0.000 0.971 247 S CB 2.231 65.593 63.200 0.269 0.000 1.041 247 S HN 0.400 nan 8.310 nan 0.000 0.483 248 P HA 0.439 nan 4.420 nan 0.000 0.277 248 P C -1.234 176.046 177.300 -0.034 0.000 1.240 248 P CA -0.633 62.473 63.100 0.010 0.000 0.798 248 P CB 0.517 32.206 31.700 -0.018 0.000 0.979 249 L N 1.100 122.306 121.223 -0.029 0.000 2.354 249 L HA 0.902 5.241 4.340 -0.001 0.000 0.264 249 L C -1.233 175.606 176.870 -0.051 0.000 1.008 249 L CA -1.085 53.739 54.840 -0.026 0.000 0.819 249 L CB 1.723 43.751 42.059 -0.051 0.000 1.339 249 L HN 0.191 nan 8.230 nan 0.000 0.420 250 L N 1.206 122.395 121.223 -0.056 0.000 2.505 250 L HA 1.002 5.341 4.340 -0.001 0.000 0.266 250 L C -0.353 176.359 176.870 -0.264 0.000 0.954 250 L CA 0.486 55.222 54.840 -0.173 0.000 0.852 250 L CB 1.743 43.728 42.059 -0.123 0.000 1.282 250 L HN 1.082 nan 8.230 nan 0.000 0.403 251 G N 4.055 112.424 108.800 -0.719 0.000 2.663 251 G HA2 0.712 4.672 3.960 -0.001 0.000 0.299 251 G HA3 0.712 4.672 3.960 -0.001 0.000 0.299 251 G C -1.840 172.491 174.900 -0.948 0.000 1.372 251 G CA -0.591 44.043 45.100 -0.776 0.000 0.781 251 G HN 0.579 nan 8.290 nan 0.000 0.491 252 I N 0.331 120.670 120.570 -0.385 0.000 2.607 252 I HA 0.390 4.560 4.170 -0.001 0.000 0.290 252 I C -0.402 175.890 176.117 0.291 0.000 1.129 252 I CA -0.837 60.424 61.300 -0.066 0.000 1.042 252 I CB 2.390 40.350 38.000 -0.067 0.000 1.242 252 I HN 0.762 nan 8.210 nan 0.000 0.421 253 Q N 3.243 123.272 119.800 0.382 0.000 2.297 253 Q HA 0.562 4.901 4.340 -0.001 0.000 0.269 253 Q C -1.170 174.915 176.000 0.141 0.000 1.051 253 Q CA -0.933 55.084 55.803 0.357 0.000 0.869 253 Q CB 1.674 30.605 28.738 0.322 0.000 1.346 253 Q HN 0.518 nan 8.270 nan 0.000 0.457 254 H N 0.523 119.680 119.070 0.145 0.000 2.732 254 H HA 0.140 4.696 4.556 -0.001 0.000 0.351 254 H C 0.362 175.734 175.328 0.074 0.000 1.090 254 H CA -0.082 56.019 56.048 0.088 0.000 1.431 254 H CB 1.126 30.927 29.762 0.063 0.000 1.447 254 H HN 0.554 nan 8.280 nan 0.000 0.582 255 K N 2.360 122.845 120.400 0.142 0.000 2.168 255 K HA 0.006 4.325 4.320 -0.001 0.000 0.201 255 K C 2.032 178.683 176.600 0.085 0.000 1.049 255 K CA 0.452 56.794 56.287 0.092 0.000 0.974 255 K CB 0.209 32.744 32.500 0.057 0.000 0.792 255 K HN 0.482 nan 8.250 nan 0.000 0.463 256 R N 0.989 121.546 120.500 0.094 0.000 2.093 256 R HA 0.072 4.412 4.340 -0.001 0.000 0.224 256 R C 0.469 176.805 176.300 0.060 0.000 1.101 256 R CA 0.603 56.744 56.100 0.068 0.000 0.979 256 R CB -0.019 30.319 30.300 0.064 0.000 0.877 256 R HN 0.032 nan 8.270 nan 0.000 0.441 257 A N 0.263 123.125 122.820 0.069 0.000 2.511 257 A HA 0.088 4.408 4.320 -0.001 0.000 0.242 257 A C 0.961 178.569 177.584 0.040 0.000 1.069 257 A CA 0.126 52.188 52.037 0.041 0.000 0.763 257 A CB 0.685 19.695 19.000 0.017 0.000 1.001 257 A HN 0.429 nan 8.150 nan 0.000 0.498 258 S N 0.862 116.582 115.700 0.033 0.000 2.382 258 S HA -0.095 4.375 4.470 -0.001 0.000 0.228 258 S C 0.851 175.470 174.600 0.032 0.000 1.027 258 S CA 1.446 59.668 58.200 0.037 0.000 0.991 258 S CB -0.083 63.142 63.200 0.042 0.000 0.823 258 S HN 0.766 nan 8.310 nan 0.000 0.469 259 Q N 1.242 121.048 119.800 0.009 0.000 2.788 259 Q HA 0.282 4.622 4.340 -0.001 0.000 0.261 259 Q C -2.755 173.192 176.000 -0.088 0.000 1.029 259 Q CA -1.917 53.856 55.803 -0.050 0.000 0.848 259 Q CB 1.581 30.287 28.738 -0.053 0.000 1.185 259 Q HN 0.291 nan 8.270 nan 0.000 0.482 260 P HA 0.036 nan 4.420 nan 0.000 0.275 260 P C -0.214 177.125 177.300 0.065 0.000 1.228 260 P CA -0.061 63.070 63.100 0.051 0.000 0.786 260 P CB 1.238 33.025 31.700 0.145 0.000 0.927 261 T N 2.816 117.383 114.554 0.022 0.000 2.849 261 T HA 0.569 4.918 4.350 -0.001 0.000 0.284 261 T C 0.086 174.946 174.700 0.267 0.000 1.004 261 T CA 0.295 62.391 62.100 -0.005 0.000 1.021 261 T CB -0.056 68.747 68.868 -0.108 0.000 1.013 261 T HN 0.485 nan 8.240 nan 0.000 0.527 262 F N -2.137 117.896 119.950 0.139 0.000 2.773 262 F HA 0.777 5.304 4.527 -0.000 0.000 0.314 262 F C -0.470 175.438 175.800 0.179 0.000 1.160 262 F CA -1.348 56.775 58.000 0.205 0.000 0.920 262 F CB 1.024 40.162 39.000 0.231 0.000 1.323 262 F HN 0.815 nan 8.300 nan 0.000 0.457 263 G N 0.353 109.419 108.800 0.443 0.000 2.690 263 G HA2 0.752 4.712 3.960 -0.001 0.000 0.293 263 G HA3 0.752 4.712 3.960 -0.001 0.000 0.293 263 G C -2.197 172.967 174.900 0.441 0.000 1.399 263 G CA -0.870 44.403 45.100 0.288 0.000 0.890 263 G HN 1.303 nan 8.290 nan 0.000 0.485 264 F N -1.437 118.674 119.950 0.268 0.000 2.668 264 F HA 0.822 5.349 4.527 -0.000 0.000 0.309 264 F C -0.612 175.260 175.800 0.119 0.000 1.117 264 F CA -1.199 56.872 58.000 0.119 0.000 0.951 264 F CB 1.544 40.644 39.000 0.168 0.000 1.323 264 F HN 0.446 nan 8.300 nan 0.000 0.451 265 T N 2.065 116.761 114.554 0.237 0.000 2.823 265 T HA 0.620 4.970 4.350 -0.001 0.000 0.279 265 T C -0.927 173.830 174.700 0.096 0.000 0.998 265 T CA -0.624 61.537 62.100 0.101 0.000 0.994 265 T CB 1.717 70.596 68.868 0.018 0.000 0.960 265 T HN 0.565 nan 8.240 nan 0.000 0.448 266 V N 3.537 123.400 119.914 -0.085 0.000 2.357 266 V HA 0.258 4.377 4.120 -0.001 0.000 0.284 266 V C -0.124 175.607 176.094 -0.606 0.000 1.018 266 V CA -0.889 61.157 62.300 -0.424 0.000 0.841 266 V CB 0.697 31.970 31.823 -0.917 0.000 0.991 266 V HN 0.943 nan 8.190 nan 0.000 0.437 267 H N 4.702 123.494 119.070 -0.464 0.000 2.911 267 H HA 0.279 4.835 4.556 -0.001 0.000 0.273 267 H C -0.592 174.516 175.328 -0.367 0.000 1.157 267 H CA -0.527 55.313 56.048 -0.347 0.000 1.402 267 H CB 0.239 29.902 29.762 -0.164 0.000 1.463 267 H HN 0.667 nan 8.280 nan 0.000 0.475 268 W N 4.820 125.902 121.300 -0.363 0.000 2.308 268 W HA 0.035 4.694 4.660 -0.001 0.000 0.324 268 W C 0.748 176.995 176.519 -0.454 0.000 1.387 268 W CA -0.639 56.440 57.345 -0.443 0.000 1.250 268 W CB 0.400 29.416 29.460 -0.739 0.000 1.257 268 W HN 0.669 nan 8.180 nan 0.000 0.554 269 N N 2.131 120.908 118.700 0.129 0.000 2.398 269 N HA 0.022 4.761 4.740 -0.001 0.000 0.188 269 N C 0.430 176.077 175.510 0.230 0.000 1.122 269 N CA 0.377 53.560 53.050 0.220 0.000 0.866 269 N CB -0.138 38.539 38.487 0.317 0.000 0.970 269 N HN 0.474 nan 8.380 nan 0.000 0.462 270 F N -2.258 117.768 119.950 0.126 0.000 2.838 270 F HA 0.502 5.029 4.527 -0.001 0.000 0.329 270 F C 0.309 176.124 175.800 0.025 0.000 1.116 270 F CA -0.806 57.234 58.000 0.068 0.000 1.155 270 F CB -0.210 38.827 39.000 0.061 0.000 1.106 270 F HN -0.131 nan 8.300 nan 0.000 0.538 271 S N -0.916 114.584 115.700 -0.334 0.000 2.688 271 S HA 0.410 4.880 4.470 -0.001 0.000 0.275 271 S C 0.014 174.495 174.600 -0.198 0.000 1.175 271 S CA -0.669 57.390 58.200 -0.235 0.000 0.818 271 S CB 1.544 64.544 63.200 -0.334 0.000 1.157 271 S HN 0.025 nan 8.310 nan 0.000 0.482 272 E N 0.921 121.037 120.200 -0.140 0.000 2.489 272 E HA 0.279 4.628 4.350 -0.001 0.000 0.193 272 E C 0.053 176.590 176.600 -0.106 0.000 1.057 272 E CA 0.111 56.442 56.400 -0.115 0.000 0.866 272 E CB 0.172 29.826 29.700 -0.078 0.000 0.916 272 E HN 0.518 nan 8.360 nan 0.000 0.500 273 S N 0.209 115.849 115.700 -0.100 0.000 2.669 273 S HA 0.460 4.929 4.470 -0.001 0.000 0.270 273 S C 0.278 174.946 174.600 0.114 0.000 1.225 273 S CA -0.267 57.925 58.200 -0.013 0.000 0.991 273 S CB 1.492 64.656 63.200 -0.061 0.000 0.987 273 S HN -0.051 nan 8.310 nan 0.000 0.552 274 T N 1.612 116.242 114.554 0.126 0.000 2.933 274 T HA 0.544 4.893 4.350 -0.001 0.000 0.305 274 T C -0.841 173.926 174.700 0.111 0.000 1.092 274 T CA -0.558 61.568 62.100 0.044 0.000 1.008 274 T CB 1.796 70.644 68.868 -0.033 0.000 1.102 274 T HN 0.508 nan 8.240 nan 0.000 0.469 275 T N 2.168 116.749 114.554 0.044 0.000 2.856 275 T HA 0.692 5.041 4.350 -0.001 0.000 0.283 275 T C -0.147 174.509 174.700 -0.074 0.000 1.008 275 T CA -0.722 61.391 62.100 0.021 0.000 0.997 275 T CB 1.356 70.281 68.868 0.094 0.000 0.992 275 T HN 0.620 nan 8.240 nan 0.000 0.454 276 V N 0.403 120.252 119.914 -0.109 0.000 2.628 276 V HA 0.852 4.971 4.120 -0.001 0.000 0.306 276 V C -1.285 174.664 176.094 -0.242 0.000 1.045 276 V CA -1.011 61.227 62.300 -0.104 0.000 0.905 276 V CB 1.054 32.844 31.823 -0.055 0.000 0.997 276 V HN 0.718 nan 8.190 nan 0.000 0.436 277 F N 2.135 121.879 119.950 -0.343 0.000 2.495 277 F HA 0.840 5.367 4.527 -0.001 0.000 0.327 277 F C 0.596 176.208 175.800 -0.313 0.000 1.103 277 F CA -0.171 57.627 58.000 -0.338 0.000 0.949 277 F CB 2.511 41.039 39.000 -0.786 0.000 1.142 277 F HN 0.884 nan 8.300 nan 0.000 0.457 278 T N -0.486 114.050 114.554 -0.030 0.000 2.903 278 T HA 0.963 5.313 4.350 -0.001 0.000 0.299 278 T C -0.431 174.066 174.700 -0.338 0.000 1.093 278 T CA -0.645 61.327 62.100 -0.214 0.000 1.002 278 T CB 1.991 70.768 68.868 -0.152 0.000 1.127 278 T HN 1.075 nan 8.240 nan 0.000 0.488 279 G N 0.210 108.525 108.800 -0.808 0.000 2.348 279 G HA2 0.522 4.482 3.960 -0.001 0.000 0.296 279 G HA3 0.522 4.482 3.960 -0.001 0.000 0.296 279 G C -2.185 172.221 174.900 -0.823 0.000 1.258 279 G CA -0.751 43.971 45.100 -0.630 0.000 0.868 279 G HN 0.907 nan 8.290 nan 0.000 0.488 280 Q N -1.300 118.290 119.800 -0.349 0.000 2.359 280 Q HA 0.533 4.872 4.340 -0.001 0.000 0.274 280 Q C -1.360 174.546 176.000 -0.157 0.000 1.074 280 Q CA -0.718 54.906 55.803 -0.299 0.000 0.810 280 Q CB 2.569 30.976 28.738 -0.551 0.000 1.342 280 Q HN 0.797 nan 8.270 nan 0.000 0.427 281 c N 4.856 123.402 118.600 -0.089 0.000 2.303 281 c HA 0.616 5.185 4.570 -0.001 0.000 0.341 281 c C -1.033 172.922 174.090 -0.225 0.000 1.244 281 c CA -0.354 55.944 56.329 -0.052 0.000 1.765 281 c CB -1.256 41.255 42.510 0.002 0.000 2.379 281 c HN 0.668 nan 8.230 nan 0.000 0.530 282 F N 6.030 126.067 119.950 0.146 0.000 2.450 282 F HA 0.677 5.204 4.527 -0.001 0.000 0.332 282 F C 0.471 176.343 175.800 0.120 0.000 1.093 282 F CA -0.842 57.228 58.000 0.116 0.000 1.003 282 F CB 1.078 40.140 39.000 0.103 0.000 1.151 282 F HN 0.369 nan 8.300 nan 0.000 0.474 283 I N 1.664 122.408 120.570 0.291 0.000 2.406 283 I HA 0.374 4.544 4.170 -0.001 0.000 0.290 283 I C -0.700 175.513 176.117 0.159 0.000 0.999 283 I CA -1.043 60.373 61.300 0.192 0.000 1.124 283 I CB 1.444 39.524 38.000 0.133 0.000 1.289 283 I HN 0.490 nan 8.210 nan 0.000 0.441 284 D N 5.132 125.606 120.400 0.124 0.000 2.478 284 D HA 0.243 4.883 4.640 -0.001 0.000 0.274 284 D C 0.909 177.248 176.300 0.064 0.000 1.234 284 D CA -0.483 53.567 54.000 0.084 0.000 1.069 284 D CB 0.698 41.538 40.800 0.068 0.000 1.113 284 D HN 0.416 nan 8.370 nan 0.000 0.571 285 R N -0.858 119.670 120.500 0.046 0.000 2.120 285 R HA -0.083 4.257 4.340 -0.001 0.000 0.234 285 R C 1.106 177.426 176.300 0.034 0.000 1.123 285 R CA 1.499 57.621 56.100 0.037 0.000 0.975 285 R CB -0.595 29.721 30.300 0.027 0.000 0.866 285 R HN 0.554 nan 8.270 nan 0.000 0.446 286 N N -0.841 117.880 118.700 0.035 0.000 2.322 286 N HA 0.087 4.826 4.740 -0.001 0.000 0.194 286 N C 0.521 176.050 175.510 0.032 0.000 1.126 286 N CA 0.404 53.472 53.050 0.030 0.000 0.845 286 N CB 1.255 39.758 38.487 0.026 0.000 0.976 286 N HN 0.291 nan 8.380 nan 0.000 0.475 287 G N 1.185 110.011 108.800 0.043 0.000 2.143 287 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.249 287 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.249 287 G C 0.023 174.955 174.900 0.052 0.000 0.981 287 G CA -0.240 44.887 45.100 0.045 0.000 0.665 287 G HN 0.335 nan 8.290 nan 0.000 0.528 288 K N 1.044 121.482 120.400 0.063 0.000 2.297 288 K HA 0.372 4.692 4.320 -0.001 0.000 0.286 288 K C 0.242 176.919 176.600 0.129 0.000 1.053 288 K CA -0.220 56.114 56.287 0.078 0.000 0.940 288 K CB 0.312 32.855 32.500 0.073 0.000 1.019 288 K HN 0.452 nan 8.250 nan 0.000 0.475 289 E N 2.137 122.431 120.200 0.157 0.000 2.231 289 E HA 0.284 4.634 4.350 -0.001 0.000 0.277 289 E C -1.262 175.550 176.600 0.353 0.000 0.999 289 E CA -0.785 55.772 56.400 0.261 0.000 0.827 289 E CB 2.333 32.222 29.700 0.314 0.000 1.101 289 E HN 0.218 nan 8.360 nan 0.000 0.393 290 V N 4.322 124.463 119.914 0.378 0.000 2.760 290 V HA 0.350 4.469 4.120 -0.001 0.000 0.309 290 V C -1.427 174.880 176.094 0.355 0.000 1.077 290 V CA -0.701 61.838 62.300 0.399 0.000 0.910 290 V CB 1.415 33.438 31.823 0.333 0.000 1.008 290 V HN 0.533 nan 8.190 nan 0.000 0.424 291 L N 7.126 128.517 121.223 0.280 0.000 2.260 291 L HA 0.583 4.922 4.340 -0.001 0.000 0.289 291 L C -0.034 177.092 176.870 0.426 0.000 1.057 291 L CA -0.618 54.367 54.840 0.242 0.000 0.811 291 L CB 1.032 43.061 42.059 -0.050 0.000 1.184 291 L HN 0.442 nan 8.230 nan 0.000 0.429 292 K N 3.328 123.977 120.400 0.414 0.000 2.253 292 K HA 0.429 4.749 4.320 -0.001 0.000 0.277 292 K C 0.060 176.858 176.600 0.330 0.000 1.053 292 K CA -0.211 56.311 56.287 0.392 0.000 0.892 292 K CB 1.677 34.430 32.500 0.421 0.000 1.102 292 K HN 0.722 nan 8.250 nan 0.000 0.469 293 T N 0.091 114.887 114.554 0.403 0.000 2.906 293 T HA 0.724 5.074 4.350 -0.001 0.000 0.295 293 T C -0.035 174.865 174.700 0.333 0.000 1.075 293 T CA -0.981 61.347 62.100 0.379 0.000 1.005 293 T CB 1.480 70.740 68.868 0.654 0.000 1.136 293 T HN 0.326 nan 8.240 nan 0.000 0.498 294 M N 2.205 121.924 119.600 0.198 0.000 2.591 294 M HA 0.595 5.075 4.480 -0.001 0.000 0.306 294 M C -1.234 175.086 176.300 0.033 0.000 1.190 294 M CA -0.725 54.602 55.300 0.045 0.000 0.889 294 M CB 2.592 35.162 32.600 -0.050 0.000 1.728 294 M HN 0.887 nan 8.290 nan 0.000 0.458 295 W N 1.712 122.925 121.300 -0.145 0.000 3.031 295 W HA 0.796 5.456 4.660 -0.000 0.000 0.337 295 W C -2.680 173.687 176.519 -0.253 0.000 1.187 295 W CA -1.003 56.107 57.345 -0.391 0.000 1.166 295 W CB 0.984 29.904 29.460 -0.901 0.000 1.437 295 W HN 0.543 nan 8.180 nan 0.000 0.551 296 L N 3.607 124.912 121.223 0.136 0.000 2.356 296 L HA 0.435 4.775 4.340 -0.001 0.000 0.277 296 L C -0.849 176.144 176.870 0.204 0.000 0.996 296 L CA -1.050 53.882 54.840 0.153 0.000 0.822 296 L CB 1.885 43.960 42.059 0.025 0.000 1.256 296 L HN 0.299 nan 8.230 nan 0.000 0.413 297 L N 4.244 125.638 121.223 0.285 0.000 2.294 297 L HA 0.531 4.871 4.340 -0.001 0.000 0.283 297 L C -0.344 176.573 176.870 0.079 0.000 1.015 297 L CA -0.382 54.542 54.840 0.140 0.000 0.831 297 L CB 1.096 43.208 42.059 0.089 0.000 1.217 297 L HN 0.512 nan 8.230 nan 0.000 0.420 298 R N 3.226 123.753 120.500 0.045 0.000 2.229 298 R HA 0.632 4.972 4.340 -0.001 0.000 0.328 298 R C -0.751 175.540 176.300 -0.014 0.000 1.009 298 R CA 0.019 56.124 56.100 0.009 0.000 0.864 298 R CB 0.871 31.174 30.300 0.005 0.000 1.085 298 R HN 0.758 nan 8.270 nan 0.000 0.453 299 S N 1.757 117.431 115.700 -0.043 0.000 2.646 299 S HA 0.300 4.770 4.470 -0.001 0.000 0.276 299 S C -0.602 173.957 174.600 -0.069 0.000 1.222 299 S CA -0.650 57.509 58.200 -0.068 0.000 1.014 299 S CB 1.489 64.635 63.200 -0.090 0.000 0.991 299 S HN 0.657 nan 8.310 nan 0.000 0.533 300 S N 1.716 117.371 115.700 -0.076 0.000 2.499 300 S HA 0.469 4.938 4.470 -0.001 0.000 0.275 300 S C -0.174 174.367 174.600 -0.099 0.000 1.257 300 S CA -0.722 57.434 58.200 -0.073 0.000 1.050 300 S CB -0.501 62.657 63.200 -0.069 0.000 0.937 300 S HN 0.598 nan 8.310 nan 0.000 0.490 301 V N 3.651 123.510 119.914 -0.093 0.000 3.103 301 V HA 0.633 4.752 4.120 -0.001 0.000 0.318 301 V C 0.751 176.774 176.094 -0.118 0.000 1.114 301 V CA -0.922 61.294 62.300 -0.140 0.000 1.020 301 V CB 1.471 33.230 31.823 -0.106 0.000 1.085 301 V HN 0.734 nan 8.190 nan 0.000 0.446 302 N N 1.504 120.071 118.700 -0.221 0.000 2.216 302 N HA 0.038 4.778 4.740 -0.001 0.000 0.183 302 N C 0.069 175.590 175.510 0.019 0.000 1.017 302 N CA 1.689 54.659 53.050 -0.134 0.000 0.861 302 N CB -0.370 37.974 38.487 -0.238 0.000 0.986 302 N HN 1.069 nan 8.380 nan 0.000 0.428 303 D N -2.409 118.079 120.400 0.148 0.000 2.665 303 D HA 0.136 4.776 4.640 -0.001 0.000 0.287 303 D C 0.438 176.860 176.300 0.204 0.000 1.266 303 D CA -0.709 53.394 54.000 0.172 0.000 0.830 303 D CB 0.439 41.346 40.800 0.178 0.000 1.356 303 D HN -0.129 nan 8.370 nan 0.000 0.437 304 I N 0.368 121.014 120.570 0.127 0.000 2.567 304 I HA -0.194 3.975 4.170 -0.001 0.000 0.257 304 I C 1.715 177.897 176.117 0.109 0.000 1.184 304 I CA 1.652 63.012 61.300 0.100 0.000 1.451 304 I CB -0.012 38.027 38.000 0.065 0.000 1.089 304 I HN 0.533 nan 8.210 nan 0.000 0.441 305 S N -0.431 115.320 115.700 0.084 0.000 2.507 305 S HA -0.166 4.303 4.470 -0.001 0.000 0.235 305 S C 1.426 176.015 174.600 -0.018 0.000 0.988 305 S CA 0.737 58.930 58.200 -0.010 0.000 0.944 305 S CB -0.568 62.549 63.200 -0.139 0.000 0.762 305 S HN 0.601 nan 8.310 nan 0.000 0.526 306 Y N 1.012 121.377 120.300 0.108 0.000 2.458 306 Y HA 0.314 4.864 4.550 -0.000 0.000 0.256 306 Y C 1.800 177.609 175.900 -0.152 0.000 1.159 306 Y CA -0.369 57.737 58.100 0.010 0.000 1.261 306 Y CB -0.198 38.229 38.460 -0.056 0.000 1.119 306 Y HN 0.309 nan 8.280 nan 0.000 0.524 307 D N 0.717 121.185 120.400 0.113 0.000 2.182 307 D HA -0.224 4.416 4.640 -0.001 0.000 0.201 307 D C 2.052 178.343 176.300 -0.016 0.000 0.986 307 D CA 1.679 55.703 54.000 0.039 0.000 0.847 307 D CB -0.204 40.644 40.800 0.080 0.000 0.942 307 D HN 0.503 nan 8.370 nan 0.000 0.467 308 W N 1.942 123.266 121.300 0.039 0.000 2.341 308 W HA -0.189 4.471 4.660 -0.000 0.000 0.283 308 W C 1.046 177.585 176.519 0.033 0.000 1.215 308 W CA 1.221 58.581 57.345 0.024 0.000 1.211 308 W CB -0.809 28.655 29.460 0.008 0.000 1.131 308 W HN 0.183 nan 8.180 nan 0.000 0.552 309 K N 0.373 120.149 120.400 -1.039 0.000 2.397 309 K HA 0.513 4.832 4.320 -0.001 0.000 0.202 309 K C 1.551 177.889 176.600 -0.437 0.000 1.022 309 K CA 0.597 56.284 56.287 -1.000 0.000 1.141 309 K CB 0.060 31.541 32.500 -1.699 0.000 0.857 309 K HN -0.042 nan 8.250 nan 0.000 0.514 310 A N 0.930 123.588 122.820 -0.269 0.000 2.275 310 A HA 0.121 4.441 4.320 -0.001 0.000 0.212 310 A C 0.116 177.651 177.584 -0.081 0.000 1.201 310 A CA 0.152 52.096 52.037 -0.154 0.000 0.843 310 A CB 0.123 19.058 19.000 -0.108 0.000 0.873 310 A HN 0.244 nan 8.150 nan 0.000 0.492 311 T N 0.828 115.348 114.554 -0.058 0.000 2.847 311 T HA 0.458 4.808 4.350 -0.001 0.000 0.291 311 T C -0.302 174.405 174.700 0.011 0.000 0.998 311 T CA -0.469 61.627 62.100 -0.008 0.000 0.967 311 T CB 1.284 70.152 68.868 -0.000 0.000 0.954 311 T HN 0.365 nan 8.240 nan 0.000 0.441 312 R N 1.339 121.877 120.500 0.063 0.000 2.536 312 R HA 0.808 5.147 4.340 -0.001 0.000 0.279 312 R C -0.745 175.598 176.300 0.072 0.000 1.001 312 R CA -0.790 55.370 56.100 0.102 0.000 1.027 312 R CB 1.741 32.163 30.300 0.203 0.000 1.096 312 R HN 0.386 nan 8.270 nan 0.000 0.502 313 V N 0.822 120.630 119.914 -0.177 0.000 2.962 313 V HA 0.922 5.041 4.120 -0.001 0.000 0.313 313 V C -0.484 174.925 176.094 -1.142 0.000 1.099 313 V CA -0.090 61.876 62.300 -0.556 0.000 0.971 313 V CB 1.971 33.611 31.823 -0.304 0.000 1.028 313 V HN 0.944 nan 8.190 nan 0.000 0.430 314 G N 3.373 111.064 108.800 -1.850 0.000 2.490 314 G HA2 0.535 4.495 3.960 -0.001 0.000 0.308 314 G HA3 0.535 4.495 3.960 -0.001 0.000 0.308 314 G C -1.821 172.397 174.900 -1.137 0.000 1.286 314 G CA -0.047 44.161 45.100 -1.487 0.000 0.825 314 G HN 1.477 nan 8.290 nan 0.000 0.479 315 Y N -0.891 119.133 120.300 -0.461 0.000 2.598 315 Y HA 0.855 5.405 4.550 -0.000 0.000 0.340 315 Y C -0.618 175.496 175.900 0.357 0.000 1.038 315 Y CA -1.462 56.607 58.100 -0.051 0.000 1.100 315 Y CB 1.822 40.281 38.460 -0.002 0.000 1.281 315 Y HN 0.576 nan 8.280 nan 0.000 0.488 316 N N 1.094 120.116 118.700 0.536 0.000 2.431 316 N HA 0.285 5.025 4.740 -0.001 0.000 0.275 316 N C -2.209 173.538 175.510 0.395 0.000 1.091 316 N CA -1.011 52.248 53.050 0.349 0.000 0.922 316 N CB 1.361 40.044 38.487 0.326 0.000 1.666 316 N HN 0.570 nan 8.380 nan 0.000 0.484 317 N N 1.701 120.554 118.700 0.254 0.000 2.408 317 N HA 0.409 5.149 4.740 -0.001 0.000 0.280 317 N C -1.421 174.176 175.510 0.145 0.000 1.002 317 N CA -0.050 53.173 53.050 0.289 0.000 0.907 317 N CB 1.041 39.696 38.487 0.280 0.000 1.161 317 N HN 0.310 nan 8.380 nan 0.000 0.488 318 F N 0.320 120.419 119.950 0.248 0.000 2.480 318 F HA 0.439 4.966 4.527 -0.001 0.000 0.329 318 F C 1.132 177.161 175.800 0.382 0.000 1.091 318 F CA -0.601 57.556 58.000 0.262 0.000 0.972 318 F CB 1.707 40.784 39.000 0.128 0.000 1.150 318 F HN 0.256 nan 8.300 nan 0.000 0.467 319 T N -0.441 114.468 114.554 0.591 0.000 2.916 319 T HA 0.553 4.903 4.350 -0.001 0.000 0.292 319 T C -0.347 174.570 174.700 0.361 0.000 1.064 319 T CA -1.243 61.151 62.100 0.491 0.000 1.011 319 T CB 1.584 70.601 68.868 0.249 0.000 1.152 319 T HN 0.494 nan 8.240 nan 0.000 0.510 320 R N 0.864 121.339 120.500 -0.041 0.000 2.442 320 R HA 0.252 4.591 4.340 -0.001 0.000 0.291 320 R C -0.590 175.574 176.300 -0.227 0.000 1.069 320 R CA -0.797 55.005 56.100 -0.495 0.000 1.022 320 R CB 0.300 30.242 30.300 -0.596 0.000 0.976 320 R HN 0.380 nan 8.270 nan 0.000 0.443 321 L N 3.174 124.255 121.223 -0.236 0.000 2.385 321 L HA 0.037 4.376 4.340 -0.001 0.000 0.281 321 L C 0.672 177.448 176.870 -0.155 0.000 1.106 321 L CA 1.074 55.832 54.840 -0.136 0.000 0.856 321 L CB -0.166 41.831 42.059 -0.104 0.000 1.186 321 L HN 0.832 nan 8.230 nan 0.000 0.453 322 S N 0.000 115.635 115.700 -0.108 0.000 2.498 322 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 322 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 322 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517