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 1k0y_1_B DATA FIRST_RESID 201 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 201 V C 0.000 176.094 176.094 0.000 0.000 1.182 201 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 201 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 202 H N 3.464 122.509 119.070 -0.042 0.000 2.864 202 H HA 0.580 5.136 4.556 0.001 0.000 0.281 202 H C -1.725 173.576 175.328 -0.045 0.000 1.093 202 H CA -0.046 55.978 56.048 -0.040 0.000 1.453 202 H CB 0.910 30.654 29.762 -0.030 0.000 1.462 202 H HN 0.395 nan 8.280 nan 0.000 0.480 203 L N 4.642 125.558 121.223 -0.511 0.000 2.365 203 L HA 0.159 4.499 4.340 0.001 0.000 0.273 203 L C 0.627 177.200 176.870 -0.494 0.000 1.000 203 L CA -0.602 53.988 54.840 -0.416 0.000 0.819 203 L CB 2.054 43.966 42.059 -0.244 0.000 1.284 203 L HN 0.688 nan 8.230 nan 0.000 0.418 204 T N -0.031 114.307 114.554 -0.360 0.000 2.856 204 T HA 0.204 4.555 4.350 0.001 0.000 0.306 204 T C -1.932 172.676 174.700 -0.154 0.000 1.062 204 T CA -1.268 60.699 62.100 -0.222 0.000 1.083 204 T CB 0.611 69.413 68.868 -0.109 0.000 0.984 204 T HN 0.413 nan 8.240 nan 0.000 0.542 205 P HA -0.160 nan 4.420 nan 0.000 0.218 205 P C 1.673 178.929 177.300 -0.073 0.000 1.146 205 P CA 1.025 64.077 63.100 -0.080 0.000 0.813 205 P CB 0.047 31.717 31.700 -0.051 0.000 0.778 206 E N 0.178 120.339 120.200 -0.066 0.000 2.107 206 E HA -0.169 4.182 4.350 0.001 0.000 0.191 206 E C 1.668 178.227 176.600 -0.067 0.000 0.982 206 E CA 1.133 57.500 56.400 -0.055 0.000 0.809 206 E CB -0.938 28.737 29.700 -0.042 0.000 0.756 206 E HN 0.357 nan 8.360 nan 0.000 0.459 207 E N 1.286 121.432 120.200 -0.091 0.000 2.106 207 E HA -0.105 4.246 4.350 0.001 0.000 0.192 207 E C 2.118 178.640 176.600 -0.129 0.000 0.984 207 E CA 0.912 57.248 56.400 -0.108 0.000 0.806 207 E CB 0.025 29.648 29.700 -0.128 0.000 0.750 207 E HN 0.260 nan 8.360 nan 0.000 0.458 208 K N 0.389 120.710 120.400 -0.131 0.000 2.025 208 K HA -0.062 4.258 4.320 0.001 0.000 0.207 208 K C 2.369 178.910 176.600 -0.098 0.000 1.049 208 K CA 1.241 57.447 56.287 -0.135 0.000 0.933 208 K CB -0.056 32.369 32.500 -0.125 0.000 0.714 208 K HN -0.060 nan 8.250 nan 0.000 0.438 209 S N 1.068 116.727 115.700 -0.068 0.000 2.382 209 S HA -0.128 4.342 4.470 0.001 0.000 0.228 209 S C 2.129 176.718 174.600 -0.019 0.000 1.027 209 S CA 1.155 59.332 58.200 -0.038 0.000 0.991 209 S CB -0.187 62.995 63.200 -0.030 0.000 0.823 209 S HN 0.415 nan 8.310 nan 0.000 0.469 210 A N 1.224 124.026 122.820 -0.029 0.000 1.877 210 A HA -0.039 4.282 4.320 0.001 0.000 0.216 210 A C 2.349 179.963 177.584 0.050 0.000 1.186 210 A CA 1.476 53.513 52.037 0.001 0.000 0.620 210 A CB -0.914 18.076 19.000 -0.017 0.000 0.822 210 A HN 0.336 nan 8.150 nan 0.000 0.443 211 V N -0.107 119.776 119.914 -0.051 0.000 2.261 211 V HA -0.232 3.888 4.120 0.001 0.000 0.246 211 V C 2.793 178.939 176.094 0.087 0.000 1.047 211 V CA 2.537 64.754 62.300 -0.139 0.000 1.015 211 V CB -1.265 30.290 31.823 -0.446 0.000 0.642 211 V HN 0.636 nan 8.190 nan 0.000 0.446 212 T N 0.391 114.962 114.554 0.029 0.000 2.746 212 T HA -0.145 4.205 4.350 0.001 0.000 0.267 212 T C 2.063 176.855 174.700 0.153 0.000 1.039 212 T CA 1.507 63.664 62.100 0.094 0.000 1.142 212 T CB -0.489 68.391 68.868 0.021 0.000 0.866 212 T HN 0.555 nan 8.240 nan 0.000 0.444 213 A N 1.387 124.264 122.820 0.094 0.000 1.865 213 A HA -0.051 4.270 4.320 0.001 0.000 0.217 213 A C 2.281 179.909 177.584 0.074 0.000 1.191 213 A CA 1.485 53.564 52.037 0.070 0.000 0.623 213 A CB -0.976 18.043 19.000 0.031 0.000 0.826 213 A HN 0.396 nan 8.150 nan 0.000 0.444 214 L N -1.368 119.906 121.223 0.086 0.000 2.083 214 L HA -0.126 4.215 4.340 0.001 0.000 0.209 214 L C 2.319 179.233 176.870 0.074 0.000 1.083 214 L CA 1.655 56.462 54.840 -0.055 0.000 0.752 214 L CB -0.441 41.588 42.059 -0.050 0.000 0.899 214 L HN 0.694 nan 8.230 nan 0.000 0.433 215 W N 0.181 121.560 121.300 0.132 0.000 2.374 215 W HA -0.141 4.519 4.660 0.001 0.000 0.288 215 W C 1.865 178.468 176.519 0.139 0.000 1.218 215 W CA 1.230 58.687 57.345 0.187 0.000 1.245 215 W CB -0.278 29.314 29.460 0.220 0.000 1.126 215 W HN 0.381 nan 8.180 nan 0.000 0.545 216 G N 0.434 109.341 108.800 0.178 0.000 2.559 216 G HA2 -0.236 3.724 3.960 0.001 0.000 0.216 216 G HA3 -0.236 3.724 3.960 0.001 0.000 0.216 216 G C 1.425 176.345 174.900 0.034 0.000 1.126 216 G CA 0.435 45.590 45.100 0.092 0.000 0.778 216 G HN 0.248 nan 8.290 nan 0.000 0.543 217 K N -0.175 120.254 120.400 0.049 0.000 2.374 217 K HA 0.219 4.540 4.320 0.001 0.000 0.196 217 K C -0.017 176.675 176.600 0.153 0.000 1.023 217 K CA -0.247 56.120 56.287 0.133 0.000 1.103 217 K CB 1.146 33.791 32.500 0.242 0.000 0.848 217 K HN 0.107 nan 8.250 nan 0.000 0.528 218 V N 2.959 122.826 119.914 -0.079 0.000 2.461 218 V HA 0.027 4.147 4.120 0.001 0.000 0.275 218 V C 0.158 176.063 176.094 -0.315 0.000 1.047 218 V CA -0.815 61.308 62.300 -0.294 0.000 0.955 218 V CB 0.992 32.286 31.823 -0.882 0.000 0.988 218 V HN 0.240 nan 8.190 nan 0.000 0.471 219 N N 4.909 123.453 118.700 -0.261 0.000 2.439 219 N HA 0.103 4.844 4.740 0.001 0.000 0.243 219 N C 0.844 176.221 175.510 -0.223 0.000 1.088 219 N CA 0.002 52.939 53.050 -0.189 0.000 0.940 219 N CB 1.556 39.955 38.487 -0.148 0.000 1.180 219 N HN 0.384 nan 8.380 nan 0.000 0.505 220 V N 3.322 123.131 119.914 -0.174 0.000 2.282 220 V HA -0.263 3.857 4.120 0.001 0.000 0.249 220 V C 1.552 177.617 176.094 -0.049 0.000 1.057 220 V CA 1.820 64.066 62.300 -0.089 0.000 1.032 220 V CB -0.393 31.463 31.823 0.056 0.000 0.645 220 V HN 0.565 nan 8.190 nan 0.000 0.447 221 D N -0.545 119.830 120.400 -0.041 0.000 2.097 221 D HA -0.176 4.464 4.640 0.001 0.000 0.195 221 D C 2.216 178.479 176.300 -0.062 0.000 0.989 221 D CA 1.562 55.542 54.000 -0.033 0.000 0.827 221 D CB -0.216 40.568 40.800 -0.026 0.000 0.966 221 D HN 0.627 nan 8.370 nan 0.000 0.456 222 E N 0.441 120.583 120.200 -0.096 0.000 2.031 222 E HA -0.145 4.205 4.350 0.001 0.000 0.193 222 E C 2.058 178.568 176.600 -0.150 0.000 0.994 222 E CA 0.983 57.312 56.400 -0.120 0.000 0.800 222 E CB 0.042 29.655 29.700 -0.145 0.000 0.752 222 E HN 0.020 nan 8.360 nan 0.000 0.447 223 V N 0.891 120.678 119.914 -0.212 0.000 2.490 223 V HA -0.177 3.943 4.120 0.001 0.000 0.250 223 V C 2.386 178.406 176.094 -0.123 0.000 1.061 223 V CA 1.776 63.943 62.300 -0.222 0.000 1.064 223 V CB -0.775 30.863 31.823 -0.309 0.000 0.670 223 V HN 0.507 nan 8.190 nan 0.000 0.461 224 G N 0.138 108.891 108.800 -0.078 0.000 2.421 224 G HA2 -0.141 3.819 3.960 0.001 0.000 0.216 224 G HA3 -0.141 3.819 3.960 0.001 0.000 0.216 224 G C 1.634 176.504 174.900 -0.049 0.000 1.171 224 G CA 0.874 45.949 45.100 -0.042 0.000 0.775 224 G HN 0.565 nan 8.290 nan 0.000 0.543 225 G N 0.186 108.954 108.800 -0.052 0.000 2.418 225 G HA2 -0.131 3.830 3.960 0.001 0.000 0.217 225 G HA3 -0.131 3.830 3.960 0.001 0.000 0.217 225 G C 1.633 176.501 174.900 -0.054 0.000 1.158 225 G CA 1.030 46.103 45.100 -0.045 0.000 0.771 225 G HN 0.355 nan 8.290 nan 0.000 0.545 226 E N 0.693 120.850 120.200 -0.071 0.000 2.077 226 E HA -0.095 4.256 4.350 0.001 0.000 0.193 226 E C 2.935 179.493 176.600 -0.069 0.000 0.989 226 E CA 1.103 57.460 56.400 -0.072 0.000 0.800 226 E CB -0.291 29.355 29.700 -0.091 0.000 0.746 226 E HN 0.333 nan 8.360 nan 0.000 0.452 227 A N 0.859 123.636 122.820 -0.072 0.000 1.873 227 A HA -0.144 4.177 4.320 0.001 0.000 0.215 227 A C 2.216 179.774 177.584 -0.044 0.000 1.186 227 A CA 1.088 53.088 52.037 -0.062 0.000 0.616 227 A CB -0.599 18.357 19.000 -0.074 0.000 0.823 227 A HN 0.254 nan 8.150 nan 0.000 0.442 228 L N 0.069 121.267 121.223 -0.043 0.000 2.093 228 L HA 0.027 4.367 4.340 0.001 0.000 0.208 228 L C 2.407 179.241 176.870 -0.061 0.000 1.085 228 L CA 2.063 56.879 54.840 -0.040 0.000 0.755 228 L CB -0.925 41.112 42.059 -0.036 0.000 0.904 228 L HN 0.321 nan 8.230 nan 0.000 0.435 229 G N -0.976 107.790 108.800 -0.058 0.000 2.418 229 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 229 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 229 G C 1.773 176.632 174.900 -0.068 0.000 1.158 229 G CA 0.636 45.700 45.100 -0.060 0.000 0.771 229 G HN 0.343 nan 8.290 nan 0.000 0.545 230 R N -0.611 119.847 120.500 -0.070 0.000 2.096 230 R HA 0.017 4.357 4.340 0.001 0.000 0.235 230 R C 2.477 178.722 176.300 -0.091 0.000 1.127 230 R CA 0.967 57.013 56.100 -0.090 0.000 0.968 230 R CB -0.461 29.786 30.300 -0.088 0.000 0.861 230 R HN 0.378 nan 8.270 nan 0.000 0.440 231 L N 1.232 122.434 121.223 -0.036 0.000 2.012 231 L HA -0.177 4.163 4.340 0.001 0.000 0.210 231 L C 1.909 178.756 176.870 -0.038 0.000 1.073 231 L CA 1.764 56.619 54.840 0.025 0.000 0.748 231 L CB -0.364 41.724 42.059 0.050 0.000 0.891 231 L HN 0.130 nan 8.230 nan 0.000 0.431 232 L N -1.786 119.404 121.223 -0.055 0.000 2.201 232 L HA -0.150 4.190 4.340 0.001 0.000 0.212 232 L C 2.307 179.120 176.870 -0.095 0.000 1.105 232 L CA 0.619 55.423 54.840 -0.059 0.000 0.775 232 L CB -0.584 41.444 42.059 -0.052 0.000 0.913 232 L HN 0.169 nan 8.230 nan 0.000 0.440 233 V N -0.952 118.890 119.914 -0.119 0.000 2.379 233 V HA -0.144 3.976 4.120 0.001 0.000 0.243 233 V C 2.300 178.263 176.094 -0.219 0.000 1.035 233 V CA 1.099 63.319 62.300 -0.134 0.000 1.035 233 V CB 0.228 31.981 31.823 -0.118 0.000 0.673 233 V HN 0.154 nan 8.190 nan 0.000 0.457 234 V N -1.465 118.243 119.914 -0.343 0.000 2.548 234 V HA -0.093 4.028 4.120 0.001 0.000 0.249 234 V C 0.690 176.233 176.094 -0.918 0.000 1.055 234 V CA 1.248 63.174 62.300 -0.623 0.000 1.065 234 V CB -0.571 30.787 31.823 -0.774 0.000 0.681 234 V HN 0.604 nan 8.190 nan 0.000 0.462 235 Y N -0.752 119.313 120.300 -0.391 0.000 2.748 235 Y HA 0.403 4.954 4.550 0.001 0.000 0.359 235 Y C -1.917 173.512 175.900 -0.786 0.000 1.030 235 Y CA -3.088 54.457 58.100 -0.925 0.000 1.169 235 Y CB 0.434 38.258 38.460 -1.061 0.000 1.127 235 Y HN 0.171 nan 8.280 nan 0.000 0.644 236 P HA -0.201 nan 4.420 nan 0.000 0.220 236 P C 1.204 178.523 177.300 0.031 0.000 1.144 236 P CA 1.718 64.775 63.100 -0.073 0.000 0.800 236 P CB -0.079 31.645 31.700 0.040 0.000 0.772 237 W N -0.096 121.254 121.300 0.083 0.000 2.525 237 W HA -0.082 4.578 4.660 0.000 0.000 0.259 237 W C 1.521 178.063 176.519 0.037 0.000 1.253 237 W CA 1.317 58.683 57.345 0.035 0.000 1.262 237 W CB -2.435 27.039 29.460 0.023 0.000 1.122 237 W HN -0.056 nan 8.180 nan 0.000 0.607 238 T N -1.632 112.863 114.554 -0.099 0.000 3.007 238 T HA -0.147 4.203 4.350 0.001 0.000 0.270 238 T C 1.493 176.356 174.700 0.272 0.000 1.107 238 T CA 1.339 63.513 62.100 0.124 0.000 1.118 238 T CB -0.514 68.404 68.868 0.083 0.000 0.889 238 T HN 0.464 nan 8.240 nan 0.000 0.506 239 Q N 1.020 120.914 119.800 0.157 0.000 2.437 239 Q HA -0.049 4.292 4.340 0.001 0.000 0.210 239 Q C 2.502 178.525 176.000 0.037 0.000 0.972 239 Q CA 0.791 56.716 55.803 0.203 0.000 0.903 239 Q CB -0.302 28.498 28.738 0.104 0.000 0.967 239 Q HN 0.764 nan 8.270 nan 0.000 0.486 240 R N 0.096 120.497 120.500 -0.164 0.000 2.139 240 R HA -0.172 4.169 4.340 0.001 0.000 0.243 240 R C 1.084 177.038 176.300 -0.577 0.000 1.145 240 R CA 1.674 57.535 56.100 -0.399 0.000 0.976 240 R CB -0.534 29.443 30.300 -0.539 0.000 0.866 240 R HN 0.222 nan 8.270 nan 0.000 0.449 241 F N -0.282 119.410 119.950 -0.431 0.000 2.743 241 F HA 0.225 4.753 4.527 0.001 0.000 0.297 241 F C 0.732 175.908 175.800 -1.040 0.000 1.131 241 F CA 0.076 57.615 58.000 -0.769 0.000 1.426 241 F CB 0.249 38.583 39.000 -1.110 0.000 1.116 241 F HN -0.111 nan 8.300 nan 0.000 0.583 242 F N -0.113 119.707 119.950 -0.216 0.000 2.772 242 F HA 0.218 4.746 4.527 0.001 0.000 0.302 242 F C 1.397 177.020 175.800 -0.295 0.000 1.136 242 F CA -0.374 57.294 58.000 -0.554 0.000 1.322 242 F CB -0.569 37.982 39.000 -0.747 0.000 0.967 242 F HN -0.033 nan 8.300 nan 0.000 0.513 243 E N 0.416 120.582 120.200 -0.056 0.000 2.160 243 E HA -0.204 4.147 4.350 0.001 0.000 0.195 243 E C 2.158 178.812 176.600 0.090 0.000 0.991 243 E CA 1.630 58.041 56.400 0.018 0.000 0.810 243 E CB -0.139 29.552 29.700 -0.015 0.000 0.742 243 E HN 0.421 nan 8.360 nan 0.000 0.466 244 S N 0.020 115.795 115.700 0.125 0.000 2.561 244 S HA -0.010 4.461 4.470 0.001 0.000 0.225 244 S C 1.544 176.380 174.600 0.394 0.000 0.977 244 S CA 0.147 58.480 58.200 0.221 0.000 0.926 244 S CB -0.484 62.845 63.200 0.214 0.000 0.769 244 S HN 0.251 nan 8.310 nan 0.000 0.533 245 F N 2.297 122.313 119.950 0.110 0.000 2.661 245 F HA 0.244 4.771 4.527 0.001 0.000 0.298 245 F C 2.061 177.897 175.800 0.059 0.000 1.137 245 F CA -0.010 58.046 58.000 0.092 0.000 1.454 245 F CB -0.177 38.890 39.000 0.112 0.000 1.103 245 F HN 0.584 nan 8.300 nan 0.000 0.577 246 G N 0.587 109.526 108.800 0.232 0.000 2.578 246 G HA2 -0.296 3.665 3.960 0.001 0.000 0.232 246 G HA3 -0.296 3.665 3.960 0.001 0.000 0.232 246 G C -0.896 174.070 174.900 0.111 0.000 1.176 246 G CA -0.296 44.885 45.100 0.134 0.000 0.968 246 G HN 0.152 nan 8.290 nan 0.000 0.583 247 D N 1.515 121.963 120.400 0.080 0.000 2.363 247 D HA 0.443 5.083 4.640 0.001 0.000 0.263 247 D C 1.156 177.494 176.300 0.063 0.000 1.258 247 D CA 0.287 54.323 54.000 0.060 0.000 0.907 247 D CB 0.018 40.842 40.800 0.040 0.000 1.107 247 D HN 0.451 nan 8.370 nan 0.000 0.495 248 L N 2.907 124.165 121.223 0.058 0.000 3.358 248 L HA 0.065 4.406 4.340 0.001 0.000 0.301 248 L C 1.892 178.780 176.870 0.030 0.000 1.276 248 L CA -0.161 54.709 54.840 0.050 0.000 1.028 248 L CB 0.219 42.316 42.059 0.065 0.000 1.421 248 L HN 0.327 nan 8.230 nan 0.000 0.604 249 S N -0.973 114.742 115.700 0.026 0.000 2.382 249 S HA -0.068 4.402 4.470 0.001 0.000 0.228 249 S C 1.080 175.686 174.600 0.009 0.000 1.027 249 S CA 1.148 59.358 58.200 0.017 0.000 0.991 249 S CB -0.450 62.760 63.200 0.016 0.000 0.823 249 S HN 0.510 nan 8.310 nan 0.000 0.469 250 T N -3.265 111.291 114.554 0.004 0.000 2.887 250 T HA 0.600 4.950 4.350 0.001 0.000 0.292 250 T C -2.719 171.974 174.700 -0.012 0.000 1.087 250 T CA -1.868 60.229 62.100 -0.005 0.000 1.009 250 T CB 1.420 70.285 68.868 -0.005 0.000 1.203 250 T HN -0.215 nan 8.240 nan 0.000 0.518 251 P HA -0.051 nan 4.420 nan 0.000 0.215 251 P C 0.985 178.269 177.300 -0.027 0.000 1.153 251 P CA 1.039 64.119 63.100 -0.033 0.000 0.853 251 P CB 0.017 31.692 31.700 -0.042 0.000 0.788 252 D N -0.995 119.392 120.400 -0.021 0.000 2.144 252 D HA -0.091 4.549 4.640 0.001 0.000 0.200 252 D C 1.954 178.248 176.300 -0.011 0.000 0.978 252 D CA 1.365 55.355 54.000 -0.017 0.000 0.833 252 D CB -0.571 40.220 40.800 -0.014 0.000 0.961 252 D HN 0.059 nan 8.370 nan 0.000 0.470 253 A N 0.617 123.434 122.820 -0.004 0.000 1.930 253 A HA -0.116 4.205 4.320 0.001 0.000 0.217 253 A C 2.527 180.116 177.584 0.008 0.000 1.175 253 A CA 1.060 53.100 52.037 0.005 0.000 0.627 253 A CB -0.620 18.387 19.000 0.011 0.000 0.815 253 A HN 0.135 nan 8.150 nan 0.000 0.443 254 V N 0.039 119.954 119.914 0.002 0.000 2.270 254 V HA -0.271 3.850 4.120 0.001 0.000 0.245 254 V C 2.652 178.742 176.094 -0.008 0.000 1.043 254 V CA 1.984 64.285 62.300 0.002 0.000 1.014 254 V CB -0.703 31.111 31.823 -0.015 0.000 0.645 254 V HN 0.495 nan 8.190 nan 0.000 0.447 255 M N 0.648 120.236 119.600 -0.019 0.000 2.213 255 M HA -0.030 4.451 4.480 0.001 0.000 0.263 255 M C 2.109 178.397 176.300 -0.020 0.000 1.062 255 M CA 1.904 57.189 55.300 -0.025 0.000 1.105 255 M CB -1.634 30.948 32.600 -0.031 0.000 1.385 255 M HN 0.450 nan 8.290 nan 0.000 0.417 256 G N -0.057 108.735 108.800 -0.014 0.000 3.042 256 G HA2 -0.076 3.885 3.960 0.001 0.000 0.212 256 G HA3 -0.076 3.885 3.960 0.001 0.000 0.212 256 G C 0.628 175.522 174.900 -0.011 0.000 1.166 256 G CA -0.270 44.822 45.100 -0.013 0.000 0.767 256 G HN 0.396 nan 8.290 nan 0.000 0.546 257 N N 1.636 120.335 118.700 -0.002 0.000 2.438 257 N HA 0.066 4.806 4.740 0.001 0.000 0.267 257 N C -1.028 174.467 175.510 -0.025 0.000 1.222 257 N CA -1.341 51.710 53.050 0.002 0.000 0.930 257 N CB 2.006 40.516 38.487 0.039 0.000 1.083 257 N HN 0.006 nan 8.380 nan 0.000 0.476 258 P HA -0.130 nan 4.420 nan 0.000 0.220 258 P C 0.636 177.861 177.300 -0.125 0.000 1.148 258 P CA 1.291 64.351 63.100 -0.067 0.000 0.803 258 P CB 0.474 32.139 31.700 -0.058 0.000 0.782 259 K N -0.414 119.856 120.400 -0.216 0.000 2.167 259 K HA -0.002 4.318 4.320 0.001 0.000 0.203 259 K C 2.132 178.462 176.600 -0.450 0.000 1.052 259 K CA 0.698 56.671 56.287 -0.523 0.000 0.956 259 K CB -0.404 31.541 32.500 -0.925 0.000 0.735 259 K HN -0.005 nan 8.250 nan 0.000 0.451 260 V N 1.933 121.802 119.914 -0.075 0.000 2.307 260 V HA -0.254 3.867 4.120 0.001 0.000 0.245 260 V C 2.012 178.128 176.094 0.036 0.000 1.045 260 V CA 1.712 64.077 62.300 0.108 0.000 1.024 260 V CB -0.326 31.540 31.823 0.072 0.000 0.651 260 V HN 0.278 nan 8.190 nan 0.000 0.449 261 K N 0.330 120.720 120.400 -0.017 0.000 2.032 261 K HA -0.172 4.148 4.320 0.001 0.000 0.209 261 K C 2.298 178.892 176.600 -0.010 0.000 1.048 261 K CA 1.625 57.901 56.287 -0.020 0.000 0.927 261 K CB -0.483 31.997 32.500 -0.032 0.000 0.712 261 K HN 0.471 nan 8.250 nan 0.000 0.441 262 A N 0.777 123.579 122.820 -0.030 0.000 1.933 262 A HA -0.223 4.098 4.320 0.001 0.000 0.218 262 A C 1.955 179.578 177.584 0.065 0.000 1.175 262 A CA 1.829 53.861 52.037 -0.008 0.000 0.628 262 A CB -0.692 18.277 19.000 -0.052 0.000 0.814 262 A HN 0.369 nan 8.150 nan 0.000 0.444 263 H N -0.449 118.629 119.070 0.013 0.000 2.395 263 H HA 0.055 4.612 4.556 0.001 0.000 0.299 263 H C 2.152 177.541 175.328 0.102 0.000 1.070 263 H CA 1.448 57.575 56.048 0.131 0.000 1.356 263 H CB -0.507 29.452 29.762 0.328 0.000 1.401 263 H HN 0.336 nan 8.280 nan 0.000 0.524 264 G N 0.720 109.532 108.800 0.019 0.000 2.422 264 G HA2 -0.314 3.647 3.960 0.001 0.000 0.218 264 G HA3 -0.314 3.647 3.960 0.001 0.000 0.218 264 G C 1.560 176.436 174.900 -0.040 0.000 1.146 264 G CA 1.076 46.152 45.100 -0.040 0.000 0.769 264 G HN 0.616 nan 8.290 nan 0.000 0.547 265 K N 0.362 120.754 120.400 -0.014 0.000 2.217 265 K HA 0.133 4.453 4.320 0.001 0.000 0.202 265 K C 2.203 178.817 176.600 0.023 0.000 1.051 265 K CA 1.173 57.466 56.287 0.010 0.000 0.952 265 K CB -0.123 32.384 32.500 0.012 0.000 0.736 265 K HN 0.275 nan 8.250 nan 0.000 0.453 266 K N 1.416 121.813 120.400 -0.005 0.000 2.025 266 K HA -0.079 4.241 4.320 0.001 0.000 0.207 266 K C 1.991 178.595 176.600 0.008 0.000 1.049 266 K CA 1.122 57.417 56.287 0.014 0.000 0.933 266 K CB 0.006 32.523 32.500 0.028 0.000 0.714 266 K HN 0.040 nan 8.250 nan 0.000 0.438 267 V N 1.798 121.650 119.914 -0.102 0.000 2.261 267 V HA -0.250 3.870 4.120 0.001 0.000 0.246 267 V C 2.360 178.508 176.094 0.090 0.000 1.047 267 V CA 1.381 63.659 62.300 -0.038 0.000 1.015 267 V CB -0.311 31.429 31.823 -0.139 0.000 0.642 267 V HN 0.411 nan 8.190 nan 0.000 0.446 268 L N 0.316 121.589 121.223 0.085 0.000 2.201 268 L HA -0.064 4.276 4.340 0.001 0.000 0.212 268 L C 2.473 179.526 176.870 0.305 0.000 1.105 268 L CA 1.915 56.873 54.840 0.196 0.000 0.775 268 L CB -1.398 40.750 42.059 0.149 0.000 0.913 268 L HN 0.494 nan 8.230 nan 0.000 0.440 269 G N -0.623 108.300 108.800 0.205 0.000 2.402 269 G HA2 -0.232 3.729 3.960 0.001 0.000 0.216 269 G HA3 -0.232 3.729 3.960 0.001 0.000 0.216 269 G C 1.720 176.747 174.900 0.212 0.000 1.162 269 G CA 0.766 45.988 45.100 0.202 0.000 0.777 269 G HN 0.481 nan 8.290 nan 0.000 0.539 270 A N 0.254 123.199 122.820 0.208 0.000 1.930 270 A HA 0.115 4.435 4.320 0.001 0.000 0.217 270 A C 2.143 179.917 177.584 0.316 0.000 1.175 270 A CA 1.428 53.599 52.037 0.223 0.000 0.627 270 A CB -0.502 18.649 19.000 0.251 0.000 0.815 270 A HN 0.406 nan 8.150 nan 0.000 0.443 271 F N 0.617 120.674 119.950 0.179 0.000 2.102 271 F HA -0.143 4.384 4.527 0.000 0.000 0.298 271 F C 2.686 178.500 175.800 0.023 0.000 1.105 271 F CA 1.825 59.896 58.000 0.118 0.000 1.239 271 F CB -0.341 38.680 39.000 0.035 0.000 0.991 271 F HN 0.231 nan 8.300 nan 0.000 0.474 272 S N 0.096 115.960 115.700 0.273 0.000 2.359 272 S HA -0.226 4.245 4.470 0.001 0.000 0.224 272 S C 1.777 176.373 174.600 -0.006 0.000 1.035 272 S CA 1.911 60.202 58.200 0.151 0.000 1.018 272 S CB -0.624 62.889 63.200 0.522 0.000 0.876 272 S HN 0.492 nan 8.310 nan 0.000 0.448 273 D N 0.541 120.980 120.400 0.064 0.000 2.218 273 D HA -0.013 4.627 4.640 0.001 0.000 0.204 273 D C 1.981 178.268 176.300 -0.021 0.000 0.976 273 D CA 1.127 55.143 54.000 0.026 0.000 0.853 273 D CB -0.908 39.916 40.800 0.041 0.000 0.939 273 D HN 0.548 nan 8.370 nan 0.000 0.481 274 G N 0.306 109.074 108.800 -0.053 0.000 2.471 274 G HA2 -0.168 3.792 3.960 0.001 0.000 0.219 274 G HA3 -0.168 3.792 3.960 0.001 0.000 0.219 274 G C 1.481 176.278 174.900 -0.172 0.000 1.125 274 G CA 0.041 45.113 45.100 -0.046 0.000 0.775 274 G HN 0.175 nan 8.290 nan 0.000 0.548 275 L N 0.954 121.970 121.223 -0.343 0.000 2.362 275 L HA 0.188 4.529 4.340 0.001 0.000 0.219 275 L C 2.858 179.542 176.870 -0.309 0.000 1.134 275 L CA 1.150 55.745 54.840 -0.408 0.000 0.807 275 L CB -0.355 41.374 42.059 -0.550 0.000 0.927 275 L HN 0.264 nan 8.230 nan 0.000 0.447 276 A N -2.393 120.228 122.820 -0.332 0.000 2.251 276 A HA 0.001 4.321 4.320 0.001 0.000 0.209 276 A C 0.635 177.752 177.584 -0.779 0.000 1.187 276 A CA 0.363 52.107 52.037 -0.488 0.000 0.823 276 A CB -0.723 17.971 19.000 -0.510 0.000 0.846 276 A HN 0.568 nan 8.150 nan 0.000 0.486 277 H N -1.512 117.477 119.070 -0.135 0.000 2.651 277 H HA 0.272 4.828 4.556 0.001 0.000 0.241 277 H C 0.676 175.938 175.328 -0.110 0.000 1.225 277 H CA -0.543 55.434 56.048 -0.119 0.000 0.942 277 H CB 0.479 30.158 29.762 -0.138 0.000 1.996 277 H HN 0.179 nan 8.280 nan 0.000 0.600 278 L N 0.730 121.895 121.223 -0.097 0.000 2.261 278 L HA -0.149 4.192 4.340 0.001 0.000 0.216 278 L C 1.224 178.057 176.870 -0.063 0.000 1.114 278 L CA 1.607 56.385 54.840 -0.103 0.000 0.777 278 L CB -0.160 41.804 42.059 -0.157 0.000 0.910 278 L HN 0.481 nan 8.230 nan 0.000 0.440 279 D N -1.572 118.804 120.400 -0.041 0.000 2.349 279 D HA -0.018 4.622 4.640 0.001 0.000 0.215 279 D C 0.561 176.855 176.300 -0.009 0.000 1.016 279 D CA 0.378 54.364 54.000 -0.024 0.000 0.870 279 D CB 0.141 40.929 40.800 -0.021 0.000 0.917 279 D HN 0.253 nan 8.370 nan 0.000 0.524 280 N N 0.354 119.057 118.700 0.005 0.000 2.651 280 N HA 0.106 4.846 4.740 0.001 0.000 0.277 280 N C 0.657 176.164 175.510 -0.004 0.000 1.787 280 N CA -0.032 53.014 53.050 -0.008 0.000 0.818 280 N CB 0.052 38.533 38.487 -0.010 0.000 1.316 280 N HN -0.133 nan 8.380 nan 0.000 0.503 281 L N 0.150 121.383 121.223 0.016 0.000 2.109 281 L HA 0.010 4.350 4.340 0.001 0.000 0.207 281 L C 2.086 179.020 176.870 0.107 0.000 1.086 281 L CA 0.890 55.796 54.840 0.110 0.000 0.760 281 L CB -0.092 42.020 42.059 0.087 0.000 0.910 281 L HN 0.316 nan 8.230 nan 0.000 0.437 282 K N 0.029 120.391 120.400 -0.063 0.000 2.057 282 K HA -0.122 4.198 4.320 0.001 0.000 0.207 282 K C 2.092 178.643 176.600 -0.082 0.000 1.049 282 K CA 1.447 57.583 56.287 -0.253 0.000 0.931 282 K CB -0.422 31.768 32.500 -0.515 0.000 0.714 282 K HN 0.395 nan 8.250 nan 0.000 0.440 283 G N 0.418 109.188 108.800 -0.050 0.000 2.421 283 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 283 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 283 G C 1.448 176.308 174.900 -0.067 0.000 1.143 283 G CA 0.878 45.965 45.100 -0.022 0.000 0.784 283 G HN 0.201 nan 8.290 nan 0.000 0.541 284 T N 0.595 115.059 114.554 -0.150 0.000 2.867 284 T HA -0.013 4.337 4.350 0.001 0.000 0.268 284 T C 1.385 175.807 174.700 -0.464 0.000 1.057 284 T CA 0.697 62.576 62.100 -0.367 0.000 1.136 284 T CB -0.237 68.336 68.868 -0.492 0.000 0.874 284 T HN 0.289 nan 8.240 nan 0.000 0.466 285 F N 0.258 120.199 119.950 -0.015 0.000 2.639 285 F HA 0.525 5.052 4.527 0.001 0.000 0.302 285 F C 1.928 177.791 175.800 0.105 0.000 1.097 285 F CA -0.625 57.386 58.000 0.018 0.000 1.294 285 F CB -0.143 38.843 39.000 -0.023 0.000 1.027 285 F HN 0.057 nan 8.300 nan 0.000 0.550 286 A N 0.151 123.122 122.820 0.253 0.000 1.865 286 A HA -0.186 4.135 4.320 0.001 0.000 0.217 286 A C 2.278 179.926 177.584 0.106 0.000 1.191 286 A CA 2.570 54.749 52.037 0.237 0.000 0.623 286 A CB -1.085 18.023 19.000 0.180 0.000 0.826 286 A HN 0.300 nan 8.150 nan 0.000 0.444 287 T N 0.278 114.876 114.554 0.073 0.000 2.821 287 T HA -0.036 4.314 4.350 0.001 0.000 0.267 287 T C 1.793 176.552 174.700 0.097 0.000 1.046 287 T CA 1.301 63.433 62.100 0.053 0.000 1.139 287 T CB -0.319 68.563 68.868 0.024 0.000 0.871 287 T HN 0.326 nan 8.240 nan 0.000 0.454 288 L N 0.820 122.140 121.223 0.161 0.000 2.141 288 L HA -0.075 4.266 4.340 0.001 0.000 0.209 288 L C 2.859 179.922 176.870 0.322 0.000 1.094 288 L CA 0.835 55.836 54.840 0.268 0.000 0.763 288 L CB -0.450 41.806 42.059 0.328 0.000 0.908 288 L HN 0.298 nan 8.230 nan 0.000 0.437 289 S N -0.065 115.766 115.700 0.219 0.000 2.356 289 S HA -0.215 4.256 4.470 0.001 0.000 0.223 289 S C 1.794 176.458 174.600 0.107 0.000 1.032 289 S CA 1.507 59.831 58.200 0.207 0.000 1.005 289 S CB -0.073 63.217 63.200 0.151 0.000 0.867 289 S HN 0.441 nan 8.310 nan 0.000 0.449 290 E N 0.354 120.573 120.200 0.032 0.000 2.085 290 E HA -0.171 4.179 4.350 0.001 0.000 0.194 290 E C 2.105 178.676 176.600 -0.048 0.000 0.994 290 E CA 1.363 57.744 56.400 -0.031 0.000 0.801 290 E CB -0.326 29.362 29.700 -0.019 0.000 0.743 290 E HN 0.419 nan 8.360 nan 0.000 0.453 291 L N 0.660 121.890 121.223 0.011 0.000 2.012 291 L HA -0.195 4.145 4.340 0.001 0.000 0.210 291 L C 1.967 178.765 176.870 -0.121 0.000 1.073 291 L CA 2.008 56.818 54.840 -0.050 0.000 0.748 291 L CB -0.394 41.649 42.059 -0.028 0.000 0.891 291 L HN 0.092 nan 8.230 nan 0.000 0.431 292 H N -2.278 116.783 119.070 -0.015 0.000 2.457 292 H HA -0.148 4.408 4.556 0.001 0.000 0.294 292 H C 2.309 177.559 175.328 -0.130 0.000 1.064 292 H CA 1.632 57.709 56.048 0.049 0.000 1.330 292 H CB -0.414 29.569 29.762 0.368 0.000 1.395 292 H HN 0.555 nan 8.280 nan 0.000 0.541 293 C N 0.194 119.261 119.300 -0.388 0.000 2.631 293 C HA -0.063 4.397 4.460 0.001 0.000 0.283 293 C C 2.246 177.001 174.990 -0.393 0.000 1.295 293 C CA 0.769 59.326 59.018 -0.768 0.000 1.697 293 C CB -0.392 26.613 27.740 -1.225 0.000 2.128 293 C HN 0.512 nan 8.230 nan 0.000 0.503 294 D N 0.492 120.723 120.400 -0.281 0.000 2.144 294 D HA -0.054 4.586 4.640 0.001 0.000 0.200 294 D C 2.172 178.306 176.300 -0.277 0.000 0.978 294 D CA 1.161 55.058 54.000 -0.172 0.000 0.833 294 D CB -0.217 40.556 40.800 -0.046 0.000 0.961 294 D HN 0.519 nan 8.370 nan 0.000 0.470 295 K N -0.292 119.885 120.400 -0.372 0.000 2.306 295 K HA 0.240 4.561 4.320 0.001 0.000 0.200 295 K C 2.170 178.423 176.600 -0.579 0.000 1.083 295 K CA 0.072 56.134 56.287 -0.375 0.000 0.959 295 K CB 0.155 32.550 32.500 -0.176 0.000 0.994 295 K HN 0.159 nan 8.250 nan 0.000 0.492 296 L N 0.660 121.588 121.223 -0.492 0.000 2.375 296 L HA 0.090 4.431 4.340 0.001 0.000 0.215 296 L C -0.218 176.534 176.870 -0.197 0.000 1.108 296 L CA 0.177 54.826 54.840 -0.317 0.000 0.830 296 L CB -0.567 41.313 42.059 -0.297 0.000 0.959 296 L HN 0.315 nan 8.230 nan 0.000 0.457 297 H N -0.905 118.190 119.070 0.042 0.000 2.692 297 H HA -0.105 4.451 4.556 0.001 0.000 0.316 297 H C -0.283 175.183 175.328 0.229 0.000 1.176 297 H CA 0.124 56.242 56.048 0.117 0.000 1.142 297 H CB -2.185 27.640 29.762 0.104 0.000 1.475 297 H HN 0.085 nan 8.280 nan 0.000 0.423 298 V N 1.593 121.617 119.914 0.183 0.000 2.385 298 V HA 0.033 4.154 4.120 0.001 0.000 0.269 298 V C 1.002 177.142 176.094 0.075 0.000 1.043 298 V CA -0.537 61.760 62.300 -0.004 0.000 0.906 298 V CB 1.718 33.409 31.823 -0.221 0.000 0.995 298 V HN 0.302 nan 8.190 nan 0.000 0.467 299 D N 7.622 128.081 120.400 0.098 0.000 2.487 299 D HA 0.073 4.713 4.640 0.001 0.000 0.243 299 D C -1.518 174.527 176.300 -0.424 0.000 1.154 299 D CA -1.635 52.334 54.000 -0.050 0.000 0.876 299 D CB 1.789 42.619 40.800 0.049 0.000 1.161 299 D HN 0.232 nan 8.370 nan 0.000 0.478 300 P HA -0.145 nan 4.420 nan 0.000 0.221 300 P C 0.935 177.929 177.300 -0.510 0.000 1.145 300 P CA 0.792 63.397 63.100 -0.825 0.000 0.795 300 P CB 0.286 31.656 31.700 -0.550 0.000 0.775 301 E N 0.085 120.114 120.200 -0.285 0.000 2.160 301 E HA -0.200 4.150 4.350 0.001 0.000 0.195 301 E C 1.748 178.261 176.600 -0.145 0.000 0.991 301 E CA 1.295 57.610 56.400 -0.141 0.000 0.810 301 E CB -0.989 28.679 29.700 -0.053 0.000 0.742 301 E HN 0.173 nan 8.360 nan 0.000 0.466 302 N N -0.358 118.198 118.700 -0.240 0.000 2.149 302 N HA -0.157 4.583 4.740 0.001 0.000 0.188 302 N C 1.450 176.906 175.510 -0.091 0.000 1.019 302 N CA 1.214 54.166 53.050 -0.163 0.000 0.857 302 N CB -0.332 38.052 38.487 -0.172 0.000 0.997 302 N HN 0.248 nan 8.380 nan 0.000 0.426 303 F N 1.364 121.285 119.950 -0.047 0.000 2.186 303 F HA -0.020 4.507 4.527 0.000 0.000 0.299 303 F C 2.564 178.330 175.800 -0.058 0.000 1.090 303 F CA 0.498 58.457 58.000 -0.070 0.000 1.307 303 F CB -0.863 38.069 39.000 -0.113 0.000 1.019 303 F HN 0.022 nan 8.300 nan 0.000 0.489 304 R N 0.764 121.322 120.500 0.098 0.000 2.075 304 R HA -0.094 4.247 4.340 0.001 0.000 0.232 304 R C 2.085 178.382 176.300 -0.005 0.000 1.126 304 R CA 1.167 57.292 56.100 0.041 0.000 0.963 304 R CB -0.504 29.801 30.300 0.009 0.000 0.858 304 R HN 0.292 nan 8.270 nan 0.000 0.435 305 L N 0.563 121.746 121.223 -0.067 0.000 2.046 305 L HA -0.182 4.159 4.340 0.001 0.000 0.208 305 L C 2.431 179.276 176.870 -0.042 0.000 1.077 305 L CA 0.755 55.494 54.840 -0.168 0.000 0.747 305 L CB -0.535 41.330 42.059 -0.324 0.000 0.896 305 L HN 0.291 nan 8.230 nan 0.000 0.432 306 L N 0.334 121.569 121.223 0.020 0.000 2.046 306 L HA -0.089 4.252 4.340 0.001 0.000 0.208 306 L C 2.355 179.233 176.870 0.013 0.000 1.077 306 L CA 2.163 57.026 54.840 0.039 0.000 0.747 306 L CB -1.210 40.893 42.059 0.072 0.000 0.896 306 L HN 0.145 nan 8.230 nan 0.000 0.432 307 G N -0.693 108.123 108.800 0.027 0.000 2.442 307 G HA2 -0.313 3.648 3.960 0.001 0.000 0.219 307 G HA3 -0.313 3.648 3.960 0.001 0.000 0.219 307 G C 1.444 176.373 174.900 0.049 0.000 1.141 307 G CA 0.878 45.997 45.100 0.031 0.000 0.763 307 G HN 0.474 nan 8.290 nan 0.000 0.554 308 N N 0.241 118.972 118.700 0.051 0.000 2.216 308 N HA -0.063 4.678 4.740 0.001 0.000 0.183 308 N C 2.321 177.874 175.510 0.073 0.000 1.017 308 N CA 0.865 53.959 53.050 0.072 0.000 0.861 308 N CB -0.333 38.194 38.487 0.067 0.000 0.986 308 N HN 0.196 nan 8.380 nan 0.000 0.428 309 V N 1.474 121.431 119.914 0.073 0.000 2.427 309 V HA -0.154 3.967 4.120 0.001 0.000 0.248 309 V C 2.334 178.424 176.094 -0.007 0.000 1.051 309 V CA 0.898 63.232 62.300 0.056 0.000 1.048 309 V CB -0.462 31.405 31.823 0.074 0.000 0.666 309 V HN 0.181 nan 8.190 nan 0.000 0.456 310 L N -0.002 121.205 121.223 -0.027 0.000 2.046 310 L HA -0.103 4.238 4.340 0.001 0.000 0.208 310 L C 2.355 179.183 176.870 -0.070 0.000 1.077 310 L CA 1.815 56.614 54.840 -0.069 0.000 0.747 310 L CB -0.541 41.441 42.059 -0.129 0.000 0.896 310 L HN 0.126 nan 8.230 nan 0.000 0.432 311 V N -1.171 118.738 119.914 -0.007 0.000 2.343 311 V HA -0.360 3.761 4.120 0.001 0.000 0.247 311 V C 2.637 178.639 176.094 -0.153 0.000 1.051 311 V CA 1.913 64.209 62.300 -0.006 0.000 1.036 311 V CB -0.799 31.130 31.823 0.176 0.000 0.654 311 V HN 0.637 nan 8.190 nan 0.000 0.451 312 C N -0.820 118.444 119.300 -0.060 0.000 2.429 312 C HA -0.105 4.355 4.460 0.001 0.000 0.277 312 C C 2.751 177.674 174.990 -0.112 0.000 1.262 312 C CA 0.790 59.768 59.018 -0.067 0.000 1.733 312 C CB -0.842 26.883 27.740 -0.025 0.000 2.010 312 C HN 0.441 nan 8.230 nan 0.000 0.483 313 V N 0.965 120.812 119.914 -0.112 0.000 2.343 313 V HA -0.217 3.904 4.120 0.001 0.000 0.247 313 V C 2.347 178.355 176.094 -0.142 0.000 1.051 313 V CA 1.827 64.072 62.300 -0.092 0.000 1.036 313 V CB -0.572 31.190 31.823 -0.100 0.000 0.654 313 V HN 0.558 nan 8.190 nan 0.000 0.451 314 L N -0.087 120.968 121.223 -0.279 0.000 2.046 314 L HA -0.153 4.188 4.340 0.001 0.000 0.208 314 L C 2.727 179.294 176.870 -0.504 0.000 1.077 314 L CA 1.572 56.205 54.840 -0.345 0.000 0.747 314 L CB -0.826 40.888 42.059 -0.576 0.000 0.896 314 L HN 0.371 nan 8.230 nan 0.000 0.432 315 A N -1.069 121.274 122.820 -0.795 0.000 1.902 315 A HA -0.270 4.050 4.320 0.001 0.000 0.217 315 A C 2.259 179.807 177.584 -0.061 0.000 1.181 315 A CA 1.597 53.382 52.037 -0.420 0.000 0.623 315 A CB -0.933 17.969 19.000 -0.163 0.000 0.818 315 A HN 0.509 nan 8.150 nan 0.000 0.443 316 H N -2.126 116.855 119.070 -0.149 0.000 2.389 316 H HA -0.193 4.363 4.556 0.001 0.000 0.299 316 H C 2.135 177.391 175.328 -0.121 0.000 1.081 316 H CA 1.948 57.938 56.048 -0.098 0.000 1.345 316 H CB -0.036 29.672 29.762 -0.089 0.000 1.393 316 H HN 0.698 nan 8.280 nan 0.000 0.520 317 H N -0.520 118.350 119.070 -0.333 0.000 2.363 317 H HA -0.069 4.488 4.556 0.001 0.000 0.301 317 H C 1.424 176.354 175.328 -0.664 0.000 1.074 317 H CA 1.883 57.587 56.048 -0.574 0.000 1.354 317 H CB -0.199 29.150 29.762 -0.688 0.000 1.397 317 H HN 0.257 nan 8.280 nan 0.000 0.516 318 F N -0.521 119.346 119.950 -0.139 0.000 2.749 318 F HA 0.212 4.739 4.527 0.001 0.000 0.300 318 F C 1.981 177.759 175.800 -0.038 0.000 1.103 318 F CA 0.260 58.205 58.000 -0.092 0.000 1.342 318 F CB 0.247 39.273 39.000 0.042 0.000 1.098 318 F HN 0.442 nan 8.300 nan 0.000 0.586 319 G N 2.098 110.945 108.800 0.078 0.000 2.611 319 G HA2 -0.470 3.490 3.960 0.001 0.000 0.301 319 G HA3 -0.470 3.490 3.960 0.001 0.000 0.301 319 G C 1.281 176.278 174.900 0.161 0.000 1.233 319 G CA 0.774 45.923 45.100 0.082 0.000 0.993 319 G HN 0.458 nan 8.290 nan 0.000 0.553 320 K N 1.050 121.516 120.400 0.111 0.000 2.360 320 K HA 0.048 4.368 4.320 0.001 0.000 0.201 320 K C 1.949 178.620 176.600 0.117 0.000 1.046 320 K CA 2.036 58.385 56.287 0.104 0.000 0.945 320 K CB -0.130 32.408 32.500 0.063 0.000 0.750 320 K HN 0.655 nan 8.250 nan 0.000 0.464 321 E N 0.307 120.599 120.200 0.153 0.000 2.274 321 E HA -0.099 4.251 4.350 0.001 0.000 0.194 321 E C -0.055 176.633 176.600 0.147 0.000 0.996 321 E CA 0.350 56.826 56.400 0.126 0.000 0.840 321 E CB -0.049 29.729 29.700 0.130 0.000 0.772 321 E HN 0.260 nan 8.360 nan 0.000 0.491 322 F N 3.016 123.012 119.950 0.076 0.000 2.626 322 F HA 0.044 4.572 4.527 0.001 0.000 0.353 322 F C 0.537 176.372 175.800 0.059 0.000 1.230 322 F CA -0.488 57.550 58.000 0.065 0.000 1.298 322 F CB -0.513 38.551 39.000 0.108 0.000 1.670 322 F HN -0.208 nan 8.300 nan 0.000 0.633 323 T N 1.534 116.014 114.554 -0.123 0.000 2.802 323 T HA 0.166 4.516 4.350 0.001 0.000 0.305 323 T C -1.569 173.019 174.700 -0.187 0.000 1.053 323 T CA -1.343 60.697 62.100 -0.101 0.000 1.058 323 T CB 0.986 69.815 68.868 -0.066 0.000 0.988 323 T HN 0.166 nan 8.240 nan 0.000 0.539 324 P HA -0.004 nan 4.420 nan 0.000 0.216 324 P C -1.495 175.743 177.300 -0.103 0.000 1.150 324 P CA 1.107 64.160 63.100 -0.079 0.000 0.837 324 P CB -1.013 30.672 31.700 -0.025 0.000 0.786 325 P HA -0.075 nan 4.420 nan 0.000 0.216 325 P C 1.599 178.835 177.300 -0.107 0.000 1.153 325 P CA 0.936 63.991 63.100 -0.076 0.000 0.844 325 P CB -0.374 31.292 31.700 -0.056 0.000 0.787 326 V N 0.204 120.016 119.914 -0.170 0.000 2.343 326 V HA -0.280 3.840 4.120 0.001 0.000 0.247 326 V C 2.715 178.647 176.094 -0.269 0.000 1.051 326 V CA 1.983 64.171 62.300 -0.186 0.000 1.036 326 V CB -1.234 30.447 31.823 -0.236 0.000 0.654 326 V HN 0.206 nan 8.190 nan 0.000 0.451 327 Q N 0.139 119.596 119.800 -0.572 0.000 2.096 327 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 327 Q C 2.246 178.243 176.000 -0.006 0.000 0.982 327 Q CA 2.152 57.723 55.803 -0.387 0.000 0.850 327 Q CB -0.315 28.283 28.738 -0.232 0.000 0.901 327 Q HN 0.611 nan 8.270 nan 0.000 0.422 328 A N 0.897 123.697 122.820 -0.033 0.000 1.908 328 A HA -0.165 4.155 4.320 0.001 0.000 0.218 328 A C 2.311 179.906 177.584 0.019 0.000 1.181 328 A CA 1.878 53.920 52.037 0.010 0.000 0.627 328 A CB -1.059 17.936 19.000 -0.010 0.000 0.818 328 A HN 0.603 nan 8.150 nan 0.000 0.445 329 A N -1.526 121.290 122.820 -0.006 0.000 1.877 329 A HA -0.103 4.217 4.320 0.001 0.000 0.216 329 A C 2.100 179.653 177.584 -0.051 0.000 1.186 329 A CA 1.586 53.590 52.037 -0.055 0.000 0.620 329 A CB -0.862 18.081 19.000 -0.095 0.000 0.822 329 A HN 0.582 nan 8.150 nan 0.000 0.443 330 Y N 0.242 120.570 120.300 0.047 0.000 2.274 330 Y HA -0.201 4.350 4.550 0.001 0.000 0.290 330 Y C 2.848 178.829 175.900 0.135 0.000 1.145 330 Y CA 1.637 59.823 58.100 0.144 0.000 1.203 330 Y CB -0.009 38.631 38.460 0.300 0.000 0.984 330 Y HN 0.332 nan 8.280 nan 0.000 0.533 331 Q N 0.457 120.395 119.800 0.230 0.000 2.084 331 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 331 Q C 2.025 178.084 176.000 0.097 0.000 0.978 331 Q CA 1.384 57.284 55.803 0.162 0.000 0.844 331 Q CB -0.289 28.522 28.738 0.122 0.000 0.898 331 Q HN 0.508 nan 8.270 nan 0.000 0.426 332 K N 0.024 120.452 120.400 0.048 0.000 2.097 332 K HA -0.083 4.238 4.320 0.001 0.000 0.206 332 K C 2.209 178.805 176.600 -0.007 0.000 1.049 332 K CA 1.084 57.377 56.287 0.009 0.000 0.933 332 K CB -0.042 32.444 32.500 -0.022 0.000 0.717 332 K HN -0.015 nan 8.250 nan 0.000 0.442 333 V N 1.359 121.259 119.914 -0.023 0.000 2.307 333 V HA -0.219 3.901 4.120 0.001 0.000 0.245 333 V C 2.363 178.479 176.094 0.037 0.000 1.045 333 V CA 1.916 64.183 62.300 -0.054 0.000 1.024 333 V CB -0.413 31.325 31.823 -0.142 0.000 0.651 333 V HN 0.247 nan 8.190 nan 0.000 0.449 334 V N -0.938 119.070 119.914 0.157 0.000 2.626 334 V HA -0.076 4.045 4.120 0.001 0.000 0.252 334 V C 2.394 178.539 176.094 0.086 0.000 1.067 334 V CA 1.785 64.199 62.300 0.190 0.000 1.081 334 V CB -1.218 30.728 31.823 0.205 0.000 0.686 334 V HN 0.374 nan 8.190 nan 0.000 0.468 335 A N 1.372 124.227 122.820 0.059 0.000 1.929 335 A HA 0.143 4.463 4.320 0.001 0.000 0.216 335 A C 2.373 179.956 177.584 -0.002 0.000 1.176 335 A CA 1.657 53.713 52.037 0.032 0.000 0.628 335 A CB -1.382 17.637 19.000 0.032 0.000 0.816 335 A HN 0.665 nan 8.150 nan 0.000 0.444 336 G N -0.512 108.275 108.800 -0.022 0.000 2.418 336 G HA2 -0.098 3.863 3.960 0.001 0.000 0.217 336 G HA3 -0.098 3.863 3.960 0.001 0.000 0.217 336 G C 1.485 176.322 174.900 -0.104 0.000 1.158 336 G CA 1.256 46.323 45.100 -0.054 0.000 0.771 336 G HN 0.302 nan 8.290 nan 0.000 0.545 337 V N 1.444 121.272 119.914 -0.143 0.000 2.358 337 V HA -0.072 4.048 4.120 0.001 0.000 0.246 337 V C 3.300 179.203 176.094 -0.320 0.000 1.047 337 V CA 1.862 63.971 62.300 -0.318 0.000 1.035 337 V CB -0.708 30.938 31.823 -0.295 0.000 0.658 337 V HN 0.465 nan 8.190 nan 0.000 0.452 338 A N 0.301 123.037 122.820 -0.140 0.000 1.902 338 A HA -0.273 4.048 4.320 0.001 0.000 0.217 338 A C 2.045 179.610 177.584 -0.032 0.000 1.181 338 A CA 2.309 54.309 52.037 -0.062 0.000 0.623 338 A CB -0.832 18.206 19.000 0.063 0.000 0.818 338 A HN 0.690 nan 8.150 nan 0.000 0.443 339 N N -0.139 118.543 118.700 -0.030 0.000 2.188 339 N HA -0.037 4.703 4.740 0.001 0.000 0.184 339 N C 1.947 177.469 175.510 0.020 0.000 1.018 339 N CA 0.869 53.923 53.050 0.007 0.000 0.858 339 N CB -0.216 38.271 38.487 -0.000 0.000 0.989 339 N HN 0.501 nan 8.380 nan 0.000 0.426 340 A N 1.120 123.906 122.820 -0.058 0.000 1.933 340 A HA -0.061 4.259 4.320 0.001 0.000 0.218 340 A C 2.066 179.734 177.584 0.140 0.000 1.175 340 A CA 0.977 53.007 52.037 -0.012 0.000 0.628 340 A CB -0.572 18.402 19.000 -0.044 0.000 0.814 340 A HN 0.189 nan 8.150 nan 0.000 0.444 341 L N -1.203 119.937 121.223 -0.138 0.000 2.291 341 L HA -0.064 4.276 4.340 0.001 0.000 0.214 341 L C 2.632 179.588 176.870 0.143 0.000 1.120 341 L CA 0.773 55.487 54.840 -0.210 0.000 0.799 341 L CB -0.170 41.289 42.059 -1.001 0.000 0.925 341 L HN 0.437 nan 8.230 nan 0.000 0.446 342 A N -1.256 121.671 122.820 0.178 0.000 2.267 342 A HA -0.091 4.230 4.320 0.001 0.000 0.213 342 A C 2.068 179.829 177.584 0.294 0.000 1.192 342 A CA 0.112 52.251 52.037 0.168 0.000 0.851 342 A CB -0.599 18.404 19.000 0.004 0.000 0.881 342 A HN 0.550 nan 8.150 nan 0.000 0.494 343 H N -0.049 119.127 119.070 0.176 0.000 2.456 343 H HA 0.017 4.573 4.556 0.001 0.000 0.296 343 H C 0.488 175.936 175.328 0.200 0.000 1.079 343 H CA 1.539 57.681 56.048 0.156 0.000 1.322 343 H CB -0.031 29.789 29.762 0.097 0.000 1.388 343 H HN 0.174 nan 8.280 nan 0.000 0.538 344 K N 0.701 120.998 120.400 -0.172 0.000 2.417 344 K HA 0.059 4.380 4.320 0.001 0.000 0.196 344 K C -0.343 176.340 176.600 0.139 0.000 1.023 344 K CA -0.332 55.873 56.287 -0.137 0.000 1.122 344 K CB -0.425 31.922 32.500 -0.254 0.000 0.850 344 K HN 0.342 nan 8.250 nan 0.000 0.521 345 Y N 1.553 121.907 120.300 0.089 0.000 2.511 345 Y HA -0.049 4.502 4.550 0.001 0.000 0.332 345 Y C 1.166 177.156 175.900 0.151 0.000 1.177 345 Y CA 0.246 58.413 58.100 0.111 0.000 1.422 345 Y CB 0.402 38.910 38.460 0.081 0.000 1.271 345 Y HN 0.285 nan 8.280 nan 0.000 0.550 346 H N 0.000 119.130 119.070 0.100 0.000 2.539 346 H HA 0.000 4.556 4.556 0.001 0.000 0.296 346 H CA 0.000 56.091 56.048 0.072 0.000 1.023 346 H CB 0.000 29.778 29.762 0.027 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496