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 1f7q_1_B DATA FIRST_RESID 201 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKV 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.254 176.300 -0.076 0.000 1.140 201 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 201 M CB 0.000 32.520 32.600 -0.134 0.000 1.302 202 I N 5.866 126.399 120.570 -0.060 0.000 2.342 202 I HA 0.481 4.655 4.170 0.008 0.000 0.291 202 I C -0.037 176.042 176.117 -0.063 0.000 1.010 202 I CA -0.334 60.936 61.300 -0.051 0.000 1.308 202 I CB 0.493 38.472 38.000 -0.034 0.000 1.400 202 I HN 0.713 nan 8.210 nan 0.000 0.488 203 I N 2.769 123.301 120.570 -0.065 0.000 3.002 203 I HA 0.693 4.868 4.170 0.008 0.000 0.310 203 I C -0.677 175.411 176.117 -0.047 0.000 1.087 203 I CA -0.772 60.488 61.300 -0.067 0.000 1.017 203 I CB 2.772 40.717 38.000 -0.091 0.000 1.226 203 I HN 0.535 nan 8.210 nan 0.000 0.443 204 E N 2.346 122.521 120.200 -0.042 0.000 2.263 204 E HA 0.626 4.981 4.350 0.008 0.000 0.268 204 E C -0.529 176.055 176.600 -0.026 0.000 0.884 204 E CA -0.408 55.973 56.400 -0.032 0.000 0.766 204 E CB 1.950 31.631 29.700 -0.032 0.000 1.196 204 E HN 1.227 nan 8.360 nan 0.000 0.416 205 G N 3.126 111.914 108.800 -0.020 0.000 2.408 205 G HA2 -0.092 3.873 3.960 0.008 0.000 0.682 205 G HA3 -0.092 3.873 3.960 0.008 0.000 0.682 205 G C -0.678 174.215 174.900 -0.011 0.000 1.303 205 G CA -0.086 45.007 45.100 -0.013 0.000 0.966 205 G HN 0.643 nan 8.290 nan 0.000 0.560 206 D N -1.424 118.974 120.400 -0.004 0.000 2.636 206 D HA 0.297 4.942 4.640 0.008 0.000 0.270 206 D C 1.259 177.562 176.300 0.005 0.000 1.430 206 D CA 0.859 54.859 54.000 -0.001 0.000 0.796 206 D CB 0.191 40.992 40.800 0.001 0.000 1.117 206 D HN 1.207 nan 8.370 nan 0.000 0.480 207 G N 0.884 109.688 108.800 0.006 0.000 3.371 207 G HA2 0.336 4.301 3.960 0.008 0.000 0.248 207 G HA3 0.336 4.301 3.960 0.008 0.000 0.248 207 G C 0.189 175.100 174.900 0.017 0.000 1.161 207 G CA -0.269 44.839 45.100 0.013 0.000 0.796 207 G HN 0.392 nan 8.290 nan 0.000 0.539 208 I N 0.346 120.924 120.570 0.014 0.000 2.571 208 I HA 0.472 4.647 4.170 0.008 0.000 0.289 208 I C -1.261 174.879 176.117 0.039 0.000 1.115 208 I CA -1.087 60.227 61.300 0.024 0.000 1.045 208 I CB 1.882 39.875 38.000 -0.011 0.000 1.238 208 I HN -0.224 nan 8.210 nan 0.000 0.424 209 L N 6.049 127.315 121.223 0.072 0.000 2.343 209 L HA 0.467 4.811 4.340 0.008 0.000 0.275 209 L C 0.379 177.340 176.870 0.151 0.000 1.056 209 L CA -0.704 54.183 54.840 0.078 0.000 0.804 209 L CB 0.999 43.091 42.059 0.055 0.000 1.203 209 L HN 0.588 nan 8.230 nan 0.000 0.440 210 D N 1.675 122.155 120.400 0.133 0.000 2.352 210 D HA 0.126 4.771 4.640 0.008 0.000 0.238 210 D C -0.337 176.039 176.300 0.127 0.000 1.286 210 D CA 0.217 54.338 54.000 0.201 0.000 0.923 210 D CB 0.931 41.797 40.800 0.109 0.000 1.146 210 D HN 0.584 nan 8.370 nan 0.000 0.471 211 K N -0.426 119.998 120.400 0.039 0.000 2.439 211 K HA 0.570 4.895 4.320 0.008 0.000 0.260 211 K C -0.523 176.011 176.600 -0.111 0.000 1.032 211 K CA -0.908 55.299 56.287 -0.132 0.000 0.882 211 K CB 1.795 34.033 32.500 -0.437 0.000 1.420 211 K HN 0.171 nan 8.250 nan 0.000 0.455 212 R N -0.038 120.392 120.500 -0.117 0.000 2.553 212 R HA 0.183 4.528 4.340 0.008 0.000 0.263 212 R C 0.918 177.156 176.300 -0.103 0.000 1.066 212 R CA -0.410 55.639 56.100 -0.084 0.000 1.135 212 R CB 1.249 31.512 30.300 -0.063 0.000 1.148 212 R HN 0.767 nan 8.270 nan 0.000 0.558 213 S N 0.542 116.200 115.700 -0.071 0.000 2.447 213 S HA -0.103 4.372 4.470 0.008 0.000 0.233 213 S C 0.767 175.324 174.600 -0.071 0.000 1.006 213 S CA 1.364 59.524 58.200 -0.067 0.000 0.957 213 S CB 0.048 63.222 63.200 -0.043 0.000 0.773 213 S HN 0.466 nan 8.310 nan 0.000 0.507 214 E N 1.213 121.373 120.200 -0.066 0.000 2.489 214 E HA 0.158 4.513 4.350 0.008 0.000 0.193 214 E C -0.319 176.236 176.600 -0.075 0.000 1.057 214 E CA 0.132 56.496 56.400 -0.059 0.000 0.866 214 E CB 0.050 29.724 29.700 -0.045 0.000 0.916 214 E HN 0.416 nan 8.360 nan 0.000 0.500 215 D N -0.608 119.728 120.400 -0.106 0.000 2.229 215 D HA 0.348 4.993 4.640 0.008 0.000 0.249 215 D C 0.619 176.821 176.300 -0.162 0.000 1.027 215 D CA -0.179 53.742 54.000 -0.132 0.000 0.923 215 D CB 1.714 42.415 40.800 -0.166 0.000 1.174 215 D HN 0.027 nan 8.370 nan 0.000 0.443 216 A N 1.059 123.790 122.820 -0.147 0.000 1.942 216 A HA 0.451 4.776 4.320 0.008 0.000 0.209 216 A C 0.984 178.453 177.584 -0.192 0.000 1.214 216 A CA 1.037 52.989 52.037 -0.142 0.000 0.686 216 A CB -0.013 18.932 19.000 -0.090 0.000 0.871 216 A HN 0.509 nan 8.150 nan 0.000 0.460 217 G N -2.203 106.479 108.800 -0.197 0.000 2.730 217 G HA2 0.540 4.504 3.960 0.008 0.000 0.289 217 G HA3 0.540 4.504 3.960 0.008 0.000 0.289 217 G C -1.436 173.314 174.900 -0.249 0.000 1.341 217 G CA -0.625 44.365 45.100 -0.183 0.000 0.932 217 G HN 0.090 nan 8.290 nan 0.000 0.481 218 Y N 0.540 120.817 120.300 -0.039 0.000 2.330 218 Y HA 0.333 4.886 4.550 0.006 0.000 0.336 218 Y C 0.318 176.206 175.900 -0.020 0.000 1.036 218 Y CA -0.960 57.123 58.100 -0.028 0.000 1.125 218 Y CB 1.110 39.553 38.460 -0.028 0.000 1.194 218 Y HN 0.287 nan 8.280 nan 0.000 0.469 219 D N 2.803 123.271 120.400 0.113 0.000 2.400 219 D HA 0.222 4.867 4.640 0.008 0.000 0.238 219 D C -0.601 175.743 176.300 0.073 0.000 1.157 219 D CA 0.319 54.360 54.000 0.068 0.000 0.889 219 D CB 0.763 41.587 40.800 0.040 0.000 1.199 219 D HN 0.424 nan 8.370 nan 0.000 0.436 220 L N 2.056 123.309 121.223 0.051 0.000 2.349 220 L HA 0.293 4.638 4.340 0.008 0.000 0.278 220 L C -0.892 175.997 176.870 0.031 0.000 0.996 220 L CA -1.017 53.848 54.840 0.042 0.000 0.825 220 L CB 1.232 43.315 42.059 0.041 0.000 1.243 220 L HN 0.024 nan 8.230 nan 0.000 0.412 221 L N 2.753 123.993 121.223 0.028 0.000 2.357 221 L HA 0.575 4.920 4.340 0.008 0.000 0.273 221 L C 0.612 177.495 176.870 0.022 0.000 1.080 221 L CA -0.290 54.563 54.840 0.023 0.000 0.803 221 L CB 1.275 43.347 42.059 0.020 0.000 1.174 221 L HN 0.615 nan 8.230 nan 0.000 0.443 222 A N 1.780 124.613 122.820 0.020 0.000 2.454 222 A HA 0.504 4.829 4.320 0.008 0.000 0.260 222 A C 1.129 178.725 177.584 0.020 0.000 1.106 222 A CA 0.298 52.347 52.037 0.021 0.000 0.780 222 A CB 0.113 19.126 19.000 0.021 0.000 1.044 222 A HN 0.955 nan 8.150 nan 0.000 0.498 223 A N 2.750 125.582 122.820 0.020 0.000 2.119 223 A HA 0.170 4.495 4.320 0.008 0.000 0.217 223 A C 1.041 178.635 177.584 0.017 0.000 1.153 223 A CA 1.573 53.621 52.037 0.018 0.000 0.692 223 A CB -0.242 18.769 19.000 0.019 0.000 0.799 223 A HN 0.921 nan 8.150 nan 0.000 0.458 224 K N -0.987 119.424 120.400 0.019 0.000 2.507 224 K HA 0.497 4.821 4.320 0.008 0.000 0.284 224 K C -1.034 175.580 176.600 0.024 0.000 1.038 224 K CA -0.815 55.484 56.287 0.020 0.000 0.903 224 K CB 0.832 33.343 32.500 0.020 0.000 1.531 224 K HN -0.008 nan 8.250 nan 0.000 0.430 225 E N 1.198 121.413 120.200 0.025 0.000 2.313 225 E HA 0.233 4.588 4.350 0.008 0.000 0.276 225 E C -0.734 175.893 176.600 0.044 0.000 1.031 225 E CA -0.708 55.712 56.400 0.033 0.000 0.857 225 E CB 0.665 30.383 29.700 0.030 0.000 1.040 225 E HN 0.377 nan 8.360 nan 0.000 0.408 226 I N 3.910 124.512 120.570 0.054 0.000 2.498 226 I HA 0.215 4.390 4.170 0.008 0.000 0.290 226 I C -0.825 175.353 176.117 0.102 0.000 1.032 226 I CA -0.689 60.649 61.300 0.063 0.000 1.073 226 I CB 1.243 39.263 38.000 0.034 0.000 1.251 226 I HN 0.655 nan 8.210 nan 0.000 0.426 227 H N 6.289 125.363 119.070 0.007 0.000 2.708 227 H HA 0.670 5.229 4.556 0.004 0.000 0.320 227 H C -1.521 173.811 175.328 0.006 0.000 0.991 227 H CA -0.293 55.759 56.048 0.006 0.000 1.243 227 H CB 1.077 30.842 29.762 0.005 0.000 1.446 227 H HN 0.472 nan 8.280 nan 0.000 0.502 228 L N 6.239 127.231 121.223 -0.385 0.000 2.296 228 L HA 0.377 4.721 4.340 0.008 0.000 0.286 228 L C -0.284 176.370 176.870 -0.359 0.000 1.023 228 L CA -0.716 53.963 54.840 -0.268 0.000 0.812 228 L CB 1.559 43.534 42.059 -0.140 0.000 1.223 228 L HN 0.440 nan 8.230 nan 0.000 0.421 229 L N 3.570 124.668 121.223 -0.208 0.000 2.468 229 L HA 0.401 4.745 4.340 0.008 0.000 0.254 229 L C -2.060 174.760 176.870 -0.084 0.000 1.171 229 L CA -1.793 52.967 54.840 -0.132 0.000 0.809 229 L CB 0.585 42.621 42.059 -0.039 0.000 1.155 229 L HN 0.301 nan 8.230 nan 0.000 0.473 230 P HA 0.024 nan 4.420 nan 0.000 0.262 230 P C 0.466 177.750 177.300 -0.026 0.000 1.199 230 P CA 0.885 63.964 63.100 -0.035 0.000 0.763 230 P CB 0.488 32.176 31.700 -0.020 0.000 0.790 231 G N 1.901 110.686 108.800 -0.026 0.000 2.148 231 G HA2 -0.279 3.686 3.960 0.008 0.000 0.254 231 G HA3 -0.279 3.686 3.960 0.008 0.000 0.254 231 G C 0.132 175.020 174.900 -0.019 0.000 0.981 231 G CA -0.139 44.950 45.100 -0.018 0.000 0.670 231 G HN 0.583 nan 8.290 nan 0.000 0.528 232 E N -0.219 119.964 120.200 -0.028 0.000 2.277 232 E HA 0.555 4.910 4.350 0.008 0.000 0.274 232 E C -0.141 176.446 176.600 -0.022 0.000 1.022 232 E CA -0.678 55.707 56.400 -0.024 0.000 0.853 232 E CB 1.284 30.963 29.700 -0.035 0.000 1.086 232 E HN 0.159 nan 8.360 nan 0.000 0.397 233 V N 4.354 124.260 119.914 -0.013 0.000 2.448 233 V HA 0.454 4.578 4.120 0.008 0.000 0.295 233 V C -0.332 175.759 176.094 -0.005 0.000 1.025 233 V CA -0.700 61.594 62.300 -0.009 0.000 0.859 233 V CB 1.512 33.332 31.823 -0.006 0.000 0.988 233 V HN 0.637 nan 8.190 nan 0.000 0.431 234 K N 2.882 123.280 120.400 -0.004 0.000 2.502 234 K HA 0.685 5.010 4.320 0.008 0.000 0.257 234 K C -1.548 175.055 176.600 0.006 0.000 0.938 234 K CA -0.823 55.465 56.287 0.003 0.000 0.819 234 K CB 3.029 35.531 32.500 0.003 0.000 1.333 234 K HN 0.400 nan 8.250 nan 0.000 0.434 235 V N 3.795 123.716 119.914 0.012 0.000 2.465 235 V HA 0.371 4.495 4.120 0.008 0.000 0.279 235 V C 0.020 176.126 176.094 0.019 0.000 1.045 235 V CA -0.588 61.721 62.300 0.015 0.000 0.938 235 V CB 0.940 32.774 31.823 0.019 0.000 0.986 235 V HN 0.572 nan 8.190 nan 0.000 0.467 236 I N 7.583 128.165 120.570 0.021 0.000 2.330 236 I HA 0.360 4.535 4.170 0.008 0.000 0.289 236 I C -2.125 174.009 176.117 0.028 0.000 1.001 236 I CA -2.012 59.302 61.300 0.023 0.000 1.193 236 I CB 2.112 40.123 38.000 0.020 0.000 1.345 236 I HN 0.438 nan 8.210 nan 0.000 0.461 237 P HA 0.071 nan 4.420 nan 0.000 0.271 237 P C 0.307 177.625 177.300 0.030 0.000 1.218 237 P CA -0.006 63.113 63.100 0.032 0.000 0.780 237 P CB 1.256 32.973 31.700 0.029 0.000 0.901 238 T N -3.065 111.509 114.554 0.033 0.000 2.959 238 T HA 0.284 4.638 4.350 0.008 0.000 0.254 238 T C 1.331 176.045 174.700 0.023 0.000 1.003 238 T CA 0.651 62.768 62.100 0.029 0.000 0.950 238 T CB -0.718 68.170 68.868 0.034 0.000 1.090 238 T HN 0.607 nan 8.240 nan 0.000 0.503 239 G N 1.107 109.921 108.800 0.023 0.000 2.168 239 G HA2 -0.189 3.776 3.960 0.008 0.000 0.257 239 G HA3 -0.189 3.776 3.960 0.008 0.000 0.257 239 G C 0.096 175.001 174.900 0.008 0.000 0.997 239 G CA 0.326 45.435 45.100 0.014 0.000 0.708 239 G HN 1.190 nan 8.290 nan 0.000 0.520 240 V N -0.469 119.453 119.914 0.014 0.000 2.495 240 V HA 0.830 4.954 4.120 0.008 0.000 0.298 240 V C -0.082 176.016 176.094 0.007 0.000 1.031 240 V CA -0.846 61.456 62.300 0.003 0.000 0.871 240 V CB 1.535 33.358 31.823 -0.000 0.000 0.988 240 V HN 0.303 nan 8.190 nan 0.000 0.432 241 K N 6.129 126.519 120.400 -0.016 0.000 2.328 241 K HA 0.907 5.232 4.320 0.008 0.000 0.246 241 K C -1.361 175.217 176.600 -0.037 0.000 0.955 241 K CA -0.656 55.611 56.287 -0.034 0.000 0.817 241 K CB 2.179 34.642 32.500 -0.061 0.000 1.208 241 K HN 0.727 nan 8.250 nan 0.000 0.432 242 L N -2.472 118.731 121.223 -0.035 0.000 2.775 242 L HA 0.573 4.917 4.340 0.008 0.000 0.263 242 L C -1.288 175.570 176.870 -0.021 0.000 1.017 242 L CA -1.048 53.770 54.840 -0.037 0.000 0.891 242 L CB 1.581 43.609 42.059 -0.052 0.000 1.482 242 L HN 0.485 nan 8.230 nan 0.000 0.410 243 M N 2.549 122.134 119.600 -0.025 0.000 2.044 243 M HA 0.503 4.988 4.480 0.008 0.000 0.333 243 M C -1.135 175.169 176.300 0.006 0.000 1.004 243 M CA -0.393 54.906 55.300 -0.003 0.000 0.954 243 M CB 1.345 33.940 32.600 -0.009 0.000 1.468 243 M HN 0.493 nan 8.290 nan 0.000 0.414 244 L N 6.215 127.464 121.223 0.044 0.000 2.416 244 L HA 0.281 4.625 4.340 0.008 0.000 0.272 244 L C -1.553 175.368 176.870 0.084 0.000 1.161 244 L CA -1.644 53.233 54.840 0.063 0.000 0.845 244 L CB -0.051 42.083 42.059 0.126 0.000 1.119 244 L HN 0.372 nan 8.230 nan 0.000 0.464 245 P HA -0.044 nan 4.420 nan 0.000 0.272 245 P C -0.840 176.589 177.300 0.216 0.000 1.248 245 P CA -0.414 62.752 63.100 0.110 0.000 0.799 245 P CB 0.580 32.303 31.700 0.040 0.000 0.997 246 K N -0.062 120.456 120.400 0.198 0.000 2.339 246 K HA 0.340 4.664 4.320 0.008 0.000 0.286 246 K C 0.836 177.553 176.600 0.195 0.000 1.050 246 K CA 0.519 56.907 56.287 0.168 0.000 0.956 246 K CB -0.570 31.993 32.500 0.104 0.000 0.990 246 K HN 0.792 nan 8.250 nan 0.000 0.475 247 G N 3.095 111.956 108.800 0.102 0.000 2.131 247 G HA2 -0.235 3.730 3.960 0.008 0.000 0.223 247 G HA3 -0.235 3.730 3.960 0.008 0.000 0.223 247 G C -1.026 173.690 174.900 -0.307 0.000 0.990 247 G CA -0.024 45.016 45.100 -0.100 0.000 0.671 247 G HN 0.574 nan 8.290 nan 0.000 0.521 248 Y N -0.530 119.851 120.300 0.135 0.000 2.534 248 Y HA 0.690 5.245 4.550 0.008 0.000 0.345 248 Y C 0.216 176.238 175.900 0.202 0.000 1.031 248 Y CA -1.433 56.747 58.100 0.133 0.000 1.022 248 Y CB 1.159 39.639 38.460 0.033 0.000 1.292 248 Y HN 0.358 nan 8.280 nan 0.000 0.459 249 W N 0.399 121.812 121.300 0.189 0.000 2.762 249 W HA 0.903 5.567 4.660 0.008 0.000 0.355 249 W C -0.932 175.656 176.519 0.115 0.000 1.124 249 W CA -2.024 55.392 57.345 0.118 0.000 1.141 249 W CB 1.442 30.941 29.460 0.066 0.000 1.432 249 W HN 0.803 nan 8.180 nan 0.000 0.586 250 G N 1.935 110.828 108.800 0.155 0.000 2.487 250 G HA2 0.498 4.462 3.960 0.008 0.000 0.314 250 G HA3 0.498 4.462 3.960 0.008 0.000 0.314 250 G C -2.146 172.752 174.900 -0.002 0.000 1.267 250 G CA -0.784 44.286 45.100 -0.051 0.000 0.937 250 G HN 0.437 nan 8.290 nan 0.000 0.481 251 L N 3.874 124.945 121.223 -0.252 0.000 2.275 251 L HA 0.539 4.884 4.340 0.008 0.000 0.288 251 L C -0.464 176.406 176.870 0.001 0.000 1.046 251 L CA -0.878 53.922 54.840 -0.068 0.000 0.805 251 L CB 1.040 42.946 42.059 -0.256 0.000 1.193 251 L HN 0.299 nan 8.230 nan 0.000 0.426 252 I N 7.126 127.735 120.570 0.065 0.000 2.297 252 I HA 0.328 4.503 4.170 0.008 0.000 0.291 252 I C 0.023 176.165 176.117 0.042 0.000 1.033 252 I CA -0.067 61.261 61.300 0.046 0.000 1.253 252 I CB 0.475 38.504 38.000 0.048 0.000 1.396 252 I HN 0.539 nan 8.210 nan 0.000 0.476 253 I N 4.458 125.044 120.570 0.026 0.000 2.569 253 I HA 0.426 4.601 4.170 0.008 0.000 0.296 253 I C 0.849 176.976 176.117 0.016 0.000 1.028 253 I CA -0.670 60.643 61.300 0.022 0.000 1.082 253 I CB 2.386 40.395 38.000 0.014 0.000 1.264 253 I HN 0.570 nan 8.210 nan 0.000 0.429 254 G N 4.668 113.477 108.800 0.015 0.000 2.636 254 G HA2 0.220 4.185 3.960 0.008 0.000 0.246 254 G HA3 0.220 4.185 3.960 0.008 0.000 0.246 254 G C -0.354 174.550 174.900 0.007 0.000 1.216 254 G CA -0.460 44.647 45.100 0.011 0.000 0.854 254 G HN 0.559 nan 8.290 nan 0.000 0.572 255 K N -0.054 120.350 120.400 0.006 0.000 2.098 255 K HA 0.216 4.541 4.320 0.008 0.000 0.261 255 K C 1.655 178.255 176.600 0.001 0.000 0.987 255 K CA 0.098 56.386 56.287 0.002 0.000 0.916 255 K CB 1.605 34.107 32.500 0.003 0.000 1.039 255 K HN 0.548 nan 8.250 nan 0.000 0.455 256 S N 0.289 115.988 115.700 -0.002 0.000 2.419 256 S HA -0.198 4.277 4.470 0.008 0.000 0.235 256 S C 1.856 176.455 174.600 -0.001 0.000 1.019 256 S CA 1.833 60.032 58.200 -0.001 0.000 0.982 256 S CB -0.369 62.829 63.200 -0.003 0.000 0.789 256 S HN 0.675 nan 8.310 nan 0.000 0.490 257 S N 2.675 118.375 115.700 -0.000 0.000 2.406 257 S HA -0.001 4.474 4.470 0.008 0.000 0.228 257 S C 1.981 176.582 174.600 0.002 0.000 1.020 257 S CA 0.736 58.937 58.200 0.001 0.000 0.965 257 S CB -0.963 62.238 63.200 0.002 0.000 0.798 257 S HN 0.868 nan 8.310 nan 0.000 0.488 258 I N -0.235 120.336 120.570 0.002 0.000 2.585 258 I HA 0.373 4.548 4.170 0.008 0.000 0.254 258 I C 2.476 178.593 176.117 0.000 0.000 1.129 258 I CA 0.727 62.028 61.300 0.002 0.000 1.455 258 I CB -1.193 36.809 38.000 0.003 0.000 1.111 258 I HN 0.243 nan 8.210 nan 0.000 0.433 259 G N 1.935 110.736 108.800 0.001 0.000 2.446 259 G HA2 -0.326 3.639 3.960 0.008 0.000 0.217 259 G HA3 -0.326 3.639 3.960 0.008 0.000 0.217 259 G C 1.769 176.669 174.900 -0.001 0.000 1.168 259 G CA 1.398 46.499 45.100 0.001 0.000 0.771 259 G HN 0.594 nan 8.290 nan 0.000 0.551 260 S N -0.167 115.533 115.700 -0.000 0.000 2.528 260 S HA 0.022 4.496 4.470 0.008 0.000 0.244 260 S C 1.690 176.289 174.600 -0.001 0.000 0.982 260 S CA 1.334 59.534 58.200 -0.001 0.000 0.953 260 S CB -0.095 63.105 63.200 -0.000 0.000 0.754 260 S HN 0.472 nan 8.310 nan 0.000 0.529 261 K N 0.128 120.526 120.400 -0.002 0.000 2.358 261 K HA 0.328 4.652 4.320 0.008 0.000 0.200 261 K C 1.041 177.637 176.600 -0.006 0.000 1.030 261 K CA 0.325 56.611 56.287 -0.003 0.000 1.097 261 K CB 0.485 32.984 32.500 -0.003 0.000 0.862 261 K HN 0.470 nan 8.250 nan 0.000 0.534 262 G N 1.234 110.030 108.800 -0.006 0.000 2.157 262 G HA2 -0.190 3.774 3.960 0.008 0.000 0.239 262 G HA3 -0.190 3.774 3.960 0.008 0.000 0.239 262 G C -0.155 174.739 174.900 -0.010 0.000 0.982 262 G CA -0.456 44.639 45.100 -0.008 0.000 0.650 262 G HN 0.099 nan 8.290 nan 0.000 0.527 263 L N 1.017 122.235 121.223 -0.008 0.000 2.289 263 L HA 0.648 4.993 4.340 0.008 0.000 0.285 263 L C -0.360 176.508 176.870 -0.004 0.000 1.049 263 L CA -0.132 54.703 54.840 -0.009 0.000 0.804 263 L CB 1.452 43.506 42.059 -0.009 0.000 1.195 263 L HN 0.243 nan 8.230 nan 0.000 0.428 264 D N 1.786 122.184 120.400 -0.003 0.000 2.527 264 D HA 0.432 5.076 4.640 0.008 0.000 0.233 264 D C -1.039 175.263 176.300 0.004 0.000 1.063 264 D CA -0.319 53.682 54.000 0.001 0.000 0.880 264 D CB 2.658 43.459 40.800 0.001 0.000 1.457 264 D HN 0.083 nan 8.370 nan 0.000 0.475 265 V N 3.474 123.393 119.914 0.009 0.000 2.370 265 V HA 0.372 4.497 4.120 0.008 0.000 0.279 265 V C 0.120 176.222 176.094 0.013 0.000 1.029 265 V CA -0.626 61.682 62.300 0.012 0.000 0.870 265 V CB 0.916 32.750 31.823 0.018 0.000 0.984 265 V HN 0.424 nan 8.190 nan 0.000 0.451 266 L N 3.443 124.671 121.223 0.009 0.000 2.343 266 L HA 0.607 4.952 4.340 0.008 0.000 0.275 266 L C 1.312 178.186 176.870 0.007 0.000 1.056 266 L CA -0.556 54.288 54.840 0.006 0.000 0.804 266 L CB 0.957 43.016 42.059 0.000 0.000 1.203 266 L HN 0.851 nan 8.230 nan 0.000 0.440 267 G N 1.729 110.532 108.800 0.005 0.000 2.332 267 G HA2 -0.208 3.756 3.960 0.008 0.000 0.277 267 G HA3 -0.208 3.756 3.960 0.008 0.000 0.277 267 G C 0.555 175.461 174.900 0.010 0.000 0.884 267 G CA 0.433 45.534 45.100 0.000 0.000 1.251 267 G HN 1.054 nan 8.290 nan 0.000 0.462 268 G N -0.430 108.395 108.800 0.042 0.000 3.506 268 G HA2 0.490 4.455 3.960 0.008 0.000 0.268 268 G HA3 0.490 4.455 3.960 0.008 0.000 0.268 268 G C -0.079 174.897 174.900 0.126 0.000 0.959 268 G CA -0.309 44.827 45.100 0.060 0.000 1.823 268 G HN 0.737 nan 8.290 nan 0.000 0.615 269 V N 3.409 123.378 119.914 0.093 0.000 2.350 269 V HA 0.310 4.435 4.120 0.008 0.000 0.285 269 V C -0.465 175.683 176.094 0.091 0.000 1.014 269 V CA -0.921 61.484 62.300 0.176 0.000 0.831 269 V CB 1.518 33.348 31.823 0.012 0.000 1.000 269 V HN 0.316 nan 8.190 nan 0.000 0.433 270 I N 4.145 124.830 120.570 0.191 0.000 2.312 270 I HA 0.356 4.531 4.170 0.008 0.000 0.290 270 I C 0.382 176.613 176.117 0.189 0.000 1.008 270 I CA -0.328 61.020 61.300 0.081 0.000 1.226 270 I CB 1.322 39.391 38.000 0.113 0.000 1.371 270 I HN 0.550 nan 8.210 nan 0.000 0.468 271 D N 5.309 125.767 120.400 0.096 0.000 2.382 271 D HA -0.009 4.636 4.640 0.008 0.000 0.245 271 D C 1.124 177.555 176.300 0.218 0.000 1.120 271 D CA -0.021 54.070 54.000 0.152 0.000 0.890 271 D CB 1.751 42.600 40.800 0.080 0.000 1.201 271 D HN 0.565 nan 8.370 nan 0.000 0.433 272 E N 1.730 122.057 120.200 0.210 0.000 2.097 272 E HA -0.148 4.207 4.350 0.008 0.000 0.196 272 E C 0.851 177.548 176.600 0.162 0.000 1.000 272 E CA 0.807 57.322 56.400 0.192 0.000 0.804 272 E CB 0.017 29.822 29.700 0.175 0.000 0.740 272 E HN 0.505 nan 8.360 nan 0.000 0.454 273 G N 0.095 108.987 108.800 0.152 0.000 3.286 273 G HA2 0.271 4.236 3.960 0.008 0.000 0.303 273 G HA3 0.271 4.236 3.960 0.008 0.000 0.303 273 G C -1.440 173.586 174.900 0.210 0.000 0.974 273 G CA -0.170 45.012 45.100 0.137 0.000 1.635 273 G HN 0.256 nan 8.290 nan 0.000 0.535 274 Y N 1.638 121.964 120.300 0.043 0.000 2.376 274 Y HA 0.474 5.028 4.550 0.006 0.000 0.321 274 Y C -0.181 175.736 175.900 0.029 0.000 1.189 274 Y CA -1.125 56.997 58.100 0.036 0.000 1.069 274 Y CB 1.410 39.896 38.460 0.044 0.000 1.292 274 Y HN 0.206 nan 8.280 nan 0.000 0.430 275 R N 3.650 123.820 120.500 -0.550 0.000 2.590 275 R HA 0.303 4.647 4.340 0.008 0.000 0.410 275 R C 0.404 176.368 176.300 -0.559 0.000 1.010 275 R CA 0.263 56.107 56.100 -0.427 0.000 1.155 275 R CB 1.007 31.191 30.300 -0.193 0.000 1.455 275 R HN 0.754 nan 8.270 nan 0.000 0.567 276 G N 0.498 108.647 108.800 -1.085 0.000 2.525 276 G HA2 0.127 4.092 3.960 0.008 0.000 0.287 276 G HA3 0.127 4.092 3.960 0.008 0.000 0.287 276 G C -0.635 174.076 174.900 -0.316 0.000 1.350 276 G CA -0.391 44.357 45.100 -0.586 0.000 1.039 276 G HN 0.129 nan 8.290 nan 0.000 0.513 277 E N -0.634 119.535 120.200 -0.053 0.000 2.316 277 E HA 0.159 4.513 4.350 0.008 0.000 0.275 277 E C 0.108 176.820 176.600 0.185 0.000 1.029 277 E CA -0.356 56.073 56.400 0.048 0.000 0.871 277 E CB 0.469 30.193 29.700 0.039 0.000 1.022 277 E HN 0.211 nan 8.360 nan 0.000 0.418 278 I N 3.489 124.164 120.570 0.175 0.000 2.588 278 I HA 0.205 4.379 4.170 0.008 0.000 0.283 278 I C 0.744 176.928 176.117 0.111 0.000 1.119 278 I CA 0.178 61.591 61.300 0.189 0.000 1.419 278 I CB 0.956 39.038 38.000 0.137 0.000 1.394 278 I HN 0.559 nan 8.210 nan 0.000 0.562 279 G N 5.119 113.972 108.800 0.089 0.000 2.591 279 G HA2 0.565 4.530 3.960 0.008 0.000 0.306 279 G HA3 0.565 4.530 3.960 0.008 0.000 0.306 279 G C -1.223 173.697 174.900 0.035 0.000 1.334 279 G CA -0.356 44.778 45.100 0.056 0.000 0.981 279 G HN 0.335 nan 8.290 nan 0.000 0.491 280 V N 3.716 123.647 119.914 0.029 0.000 2.350 280 V HA 0.244 4.368 4.120 0.008 0.000 0.276 280 V C 0.020 176.123 176.094 0.015 0.000 1.028 280 V CA -0.849 61.464 62.300 0.022 0.000 0.860 280 V CB 1.270 33.106 31.823 0.023 0.000 0.990 280 V HN 0.564 nan 8.190 nan 0.000 0.453 281 I N 6.171 126.747 120.570 0.010 0.000 2.311 281 I HA 0.249 4.424 4.170 0.008 0.000 0.297 281 I C 0.156 176.275 176.117 0.005 0.000 1.131 281 I CA 0.436 61.739 61.300 0.005 0.000 1.289 281 I CB 0.030 38.030 38.000 0.001 0.000 1.446 281 I HN 0.461 nan 8.210 nan 0.000 0.524 282 M N 6.998 126.600 119.600 0.003 0.000 2.268 282 M HA 0.488 4.972 4.480 0.008 0.000 0.344 282 M C -0.390 175.906 176.300 -0.007 0.000 1.106 282 M CA -0.549 54.750 55.300 -0.001 0.000 1.010 282 M CB 2.791 35.390 32.600 -0.001 0.000 1.649 282 M HN 0.422 nan 8.290 nan 0.000 0.443 283 I N 3.116 123.681 120.570 -0.008 0.000 2.569 283 I HA 0.379 4.554 4.170 0.008 0.000 0.296 283 I C -0.665 175.441 176.117 -0.018 0.000 1.028 283 I CA -0.506 60.786 61.300 -0.013 0.000 1.082 283 I CB 1.796 39.790 38.000 -0.009 0.000 1.264 283 I HN 0.626 nan 8.210 nan 0.000 0.429 284 N N 6.165 124.849 118.700 -0.026 0.000 2.589 284 N HA 0.195 4.940 4.740 0.008 0.000 0.232 284 N C 0.122 175.618 175.510 -0.024 0.000 1.015 284 N CA -0.516 52.516 53.050 -0.031 0.000 0.931 284 N CB 1.270 39.726 38.487 -0.052 0.000 1.150 284 N HN 0.472 nan 8.380 nan 0.000 0.512 285 V N 1.266 121.170 119.914 -0.017 0.000 3.514 285 V HA 0.285 4.410 4.120 0.008 0.000 0.301 285 V C 0.827 176.914 176.094 -0.012 0.000 1.346 285 V CA -0.117 62.175 62.300 -0.013 0.000 1.156 285 V CB -1.111 30.707 31.823 -0.009 0.000 1.029 285 V HN 0.515 nan 8.190 nan 0.000 0.428 286 S N 0.689 116.380 115.700 -0.015 0.000 2.681 286 S HA 0.433 4.908 4.470 0.008 0.000 0.270 286 S C 0.838 175.430 174.600 -0.013 0.000 1.209 286 S CA -0.731 57.462 58.200 -0.013 0.000 0.988 286 S CB 1.200 64.392 63.200 -0.014 0.000 1.006 286 S HN 0.372 nan 8.310 nan 0.000 0.558 287 R N 0.926 121.421 120.500 -0.009 0.000 2.310 287 R HA 0.219 4.563 4.340 0.008 0.000 0.202 287 R C 0.200 176.496 176.300 -0.007 0.000 0.933 287 R CA 0.195 56.290 56.100 -0.007 0.000 1.054 287 R CB -0.573 29.725 30.300 -0.003 0.000 0.985 287 R HN 0.739 nan 8.270 nan 0.000 0.489 288 K N 0.133 120.526 120.400 -0.012 0.000 2.536 288 K HA 0.181 4.506 4.320 0.008 0.000 0.269 288 K C -0.864 175.719 176.600 -0.028 0.000 0.965 288 K CA -0.533 55.748 56.287 -0.010 0.000 0.860 288 K CB 1.640 34.141 32.500 0.001 0.000 1.423 288 K HN -0.087 nan 8.250 nan 0.000 0.438 289 S N 2.040 117.721 115.700 -0.031 0.000 2.528 289 S HA 0.440 4.914 4.470 0.008 0.000 0.277 289 S C 0.194 174.747 174.600 -0.080 0.000 1.297 289 S CA -0.695 57.443 58.200 -0.103 0.000 1.052 289 S CB 0.088 63.210 63.200 -0.129 0.000 0.917 289 S HN 0.524 nan 8.310 nan 0.000 0.492 290 I N 2.042 122.530 120.570 -0.137 0.000 2.797 290 I HA 0.603 4.778 4.170 0.008 0.000 0.307 290 I C -0.344 175.740 176.117 -0.056 0.000 1.033 290 I CA -0.245 61.022 61.300 -0.056 0.000 1.071 290 I CB 2.360 40.337 38.000 -0.039 0.000 1.255 290 I HN 0.823 nan 8.210 nan 0.000 0.445 291 T N 6.569 121.154 114.554 0.051 0.000 2.812 291 T HA 0.594 4.949 4.350 0.008 0.000 0.282 291 T C -0.611 174.122 174.700 0.054 0.000 0.990 291 T CA -0.411 61.752 62.100 0.106 0.000 0.960 291 T CB 0.819 69.795 68.868 0.180 0.000 0.948 291 T HN 0.342 nan 8.240 nan 0.000 0.438 292 L N 3.661 124.910 121.223 0.043 0.000 2.322 292 L HA 0.610 4.955 4.340 0.008 0.000 0.279 292 L C 0.210 177.101 176.870 0.035 0.000 1.036 292 L CA -0.808 54.050 54.840 0.030 0.000 0.807 292 L CB 1.319 43.390 42.059 0.020 0.000 1.226 292 L HN 0.430 nan 8.230 nan 0.000 0.433 293 M N 1.030 120.647 119.600 0.028 0.000 2.613 293 M HA 0.315 4.799 4.480 0.008 0.000 0.301 293 M C 0.027 176.339 176.300 0.021 0.000 1.205 293 M CA -0.617 54.698 55.300 0.025 0.000 0.950 293 M CB 1.463 34.076 32.600 0.021 0.000 1.585 293 M HN 0.500 nan 8.290 nan 0.000 0.490 294 E N 0.730 120.942 120.200 0.019 0.000 2.414 294 E HA -0.004 4.351 4.350 0.008 0.000 0.263 294 E C -0.169 176.440 176.600 0.015 0.000 1.000 294 E CA 0.447 56.858 56.400 0.017 0.000 0.914 294 E CB 0.376 30.084 29.700 0.014 0.000 0.948 294 E HN 0.544 nan 8.360 nan 0.000 0.444 295 R N 1.277 121.786 120.500 0.015 0.000 3.994 295 R HA -0.241 4.103 4.340 0.008 0.000 0.403 295 R C 0.013 176.321 176.300 0.015 0.000 1.126 295 R CA 0.895 57.004 56.100 0.014 0.000 1.143 295 R CB -1.496 28.811 30.300 0.012 0.000 1.695 295 R HN 0.689 nan 8.270 nan 0.000 0.555 296 Q N 2.089 121.898 119.800 0.016 0.000 2.314 296 Q HA 0.176 4.520 4.340 0.008 0.000 0.258 296 Q C -0.445 175.565 176.000 0.016 0.000 0.954 296 Q CA -0.016 55.796 55.803 0.015 0.000 0.890 296 Q CB 0.767 29.515 28.738 0.016 0.000 1.210 296 Q HN 0.041 nan 8.270 nan 0.000 0.410 297 K N 3.636 124.045 120.400 0.015 0.000 2.436 297 K HA 0.050 4.375 4.320 0.008 0.000 0.275 297 K C 0.800 177.409 176.600 0.015 0.000 0.999 297 K CA 0.321 56.618 56.287 0.016 0.000 0.980 297 K CB 0.448 32.956 32.500 0.014 0.000 0.919 297 K HN 0.639 nan 8.250 nan 0.000 0.484 298 I N -2.281 118.300 120.570 0.018 0.000 4.730 298 I HA 0.383 4.558 4.170 0.008 0.000 0.332 298 I C 0.194 176.320 176.117 0.016 0.000 1.299 298 I CA -0.365 60.945 61.300 0.016 0.000 1.294 298 I CB 1.004 39.014 38.000 0.017 0.000 1.317 298 I HN 0.479 nan 8.210 nan 0.000 0.457 299 A N 0.856 123.688 122.820 0.020 0.000 2.467 299 A HA 0.765 5.089 4.320 0.008 0.000 0.301 299 A C -1.788 175.812 177.584 0.027 0.000 1.126 299 A CA -0.617 51.433 52.037 0.021 0.000 0.632 299 A CB 1.096 20.111 19.000 0.024 0.000 1.331 299 A HN 0.277 nan 8.150 nan 0.000 0.482 300 Q N -0.701 119.115 119.800 0.027 0.000 2.451 300 Q HA 0.731 5.076 4.340 0.008 0.000 0.281 300 Q C -1.476 174.550 176.000 0.044 0.000 1.099 300 Q CA -0.662 55.162 55.803 0.035 0.000 0.806 300 Q CB 2.964 31.709 28.738 0.011 0.000 1.419 300 Q HN 0.679 nan 8.270 nan 0.000 0.427 301 L N 2.311 123.581 121.223 0.078 0.000 2.349 301 L HA 0.589 4.934 4.340 0.008 0.000 0.278 301 L C -1.655 175.265 176.870 0.084 0.000 0.996 301 L CA -0.664 54.219 54.840 0.071 0.000 0.825 301 L CB 0.981 43.089 42.059 0.082 0.000 1.243 301 L HN 0.633 nan 8.230 nan 0.000 0.412 302 I N 6.079 126.635 120.570 -0.022 0.000 2.355 302 I HA 0.316 4.490 4.170 0.008 0.000 0.288 302 I C -0.106 175.909 176.117 -0.170 0.000 0.999 302 I CA -0.450 60.806 61.300 -0.073 0.000 1.163 302 I CB 1.740 39.672 38.000 -0.115 0.000 1.316 302 I HN 0.511 nan 8.210 nan 0.000 0.454 303 I N 7.474 127.989 120.570 -0.091 0.000 2.494 303 I HA 0.139 4.313 4.170 0.008 0.000 0.289 303 I C -0.144 175.865 176.117 -0.180 0.000 1.106 303 I CA 0.332 61.544 61.300 -0.146 0.000 1.369 303 I CB 0.118 38.071 38.000 -0.079 0.000 1.410 303 I HN 0.364 nan 8.210 nan 0.000 0.523 304 L N 8.739 129.725 121.223 -0.395 0.000 2.319 304 L HA 0.591 4.935 4.340 0.008 0.000 0.267 304 L C -2.286 174.546 176.870 -0.062 0.000 1.011 304 L CA -2.058 52.591 54.840 -0.319 0.000 0.818 304 L CB 2.149 43.803 42.059 -0.675 0.000 1.316 304 L HN 0.335 nan 8.230 nan 0.000 0.432 305 P HA 0.070 nan 4.420 nan 0.000 0.280 305 P C -0.834 176.586 177.300 0.199 0.000 1.244 305 P CA -0.397 62.678 63.100 -0.042 0.000 0.784 305 P CB 1.046 32.691 31.700 -0.091 0.000 0.913 306 C N 4.403 123.777 119.300 0.124 0.000 2.527 306 C HA 0.334 4.799 4.460 0.008 0.000 0.396 306 C C 0.830 175.852 174.990 0.053 0.000 1.289 306 C CA 0.453 59.574 59.018 0.172 0.000 2.047 306 C CB -0.713 27.108 27.740 0.134 0.000 2.568 306 C HN 0.503 nan 8.230 nan 0.000 0.573 307 K N 3.266 123.689 120.400 0.038 0.000 2.572 307 K HA 0.277 4.602 4.320 0.008 0.000 0.244 307 K C -0.575 176.037 176.600 0.020 0.000 0.965 307 K CA -0.081 56.221 56.287 0.026 0.000 0.943 307 K CB -0.033 32.478 32.500 0.019 0.000 1.154 307 K HN 0.829 nan 8.250 nan 0.000 0.447 308 H N 3.369 122.421 119.070 -0.030 0.000 2.527 308 H HA 0.437 4.998 4.556 0.008 0.000 0.321 308 H C -0.896 174.416 175.328 -0.026 0.000 1.087 308 H CA 0.089 56.118 56.048 -0.032 0.000 1.337 308 H CB 1.012 30.758 29.762 -0.026 0.000 1.440 308 H HN 0.685 nan 8.280 nan 0.000 0.490 309 E N 3.150 123.427 120.200 0.127 0.000 2.369 309 E HA 0.274 4.628 4.350 0.008 0.000 0.270 309 E C -0.802 175.881 176.600 0.139 0.000 0.909 309 E CA -1.110 55.370 56.400 0.132 0.000 0.775 309 E CB 3.194 32.902 29.700 0.014 0.000 1.270 309 E HN 0.271 nan 8.360 nan 0.000 0.445 310 V N 2.270 122.255 119.914 0.118 0.000 2.481 310 V HA 0.201 4.326 4.120 0.008 0.000 0.286 310 V C -0.207 175.905 176.094 0.030 0.000 1.042 310 V CA -0.755 61.600 62.300 0.092 0.000 0.928 310 V CB 1.123 32.989 31.823 0.071 0.000 0.986 310 V HN 0.431 nan 8.190 nan 0.000 0.462 311 L N 4.830 126.060 121.223 0.011 0.000 2.290 311 L HA 0.434 4.779 4.340 0.008 0.000 0.284 311 L C 0.280 177.150 176.870 0.001 0.000 1.078 311 L CA 0.191 55.027 54.840 -0.006 0.000 0.815 311 L CB 0.509 42.556 42.059 -0.020 0.000 1.162 311 L HN 0.689 nan 8.230 nan 0.000 0.435 312 E N 2.094 122.293 120.200 -0.001 0.000 2.218 312 E HA 0.323 4.678 4.350 0.008 0.000 0.263 312 E C -0.971 175.627 176.600 -0.003 0.000 0.879 312 E CA -0.924 55.476 56.400 -0.000 0.000 0.762 312 E CB 2.013 31.714 29.700 0.002 0.000 1.166 312 E HN 0.358 nan 8.360 nan 0.000 0.415 313 Q N 1.462 121.260 119.800 -0.004 0.000 2.395 313 Q HA 0.452 4.797 4.340 0.008 0.000 0.271 313 Q C -0.239 175.759 176.000 -0.004 0.000 1.026 313 Q CA 0.740 56.540 55.803 -0.005 0.000 0.900 313 Q CB 0.945 29.680 28.738 -0.005 0.000 1.266 313 Q HN 0.715 nan 8.270 nan 0.000 0.430 314 G N 1.776 110.573 108.800 -0.005 0.000 2.338 314 G HA2 0.289 4.253 3.960 0.008 0.000 0.295 314 G HA3 0.289 4.253 3.960 0.008 0.000 0.295 314 G C -1.862 173.035 174.900 -0.004 0.000 1.461 314 G CA -1.050 44.048 45.100 -0.004 0.000 0.817 314 G HN 0.556 nan 8.290 nan 0.000 0.556 315 K N 0.098 120.496 120.400 -0.004 0.000 2.322 315 K HA 0.618 4.942 4.320 0.008 0.000 0.283 315 K C 0.292 176.889 176.600 -0.004 0.000 1.042 315 K CA -0.141 56.144 56.287 -0.004 0.000 0.958 315 K CB 1.020 33.519 32.500 -0.003 0.000 0.984 315 K HN 0.422 nan 8.250 nan 0.000 0.473 316 V N 0.000 119.911 119.914 -0.004 0.000 2.409 316 V HA 0.000 4.125 4.120 0.008 0.000 0.244 316 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 316 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556