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 3egz_1_A DATA FIRST_RESID 201 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKXRGQA DATA SEQUENCE FVIFKEVSSA TNALRSXQGF PFYDKPXRIQ YAKTDSDIIA K 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 T HA 0.000 nan 4.350 nan 0.000 0.228 201 T C 0.000 174.771 174.700 0.118 0.000 1.109 201 T CA 0.000 62.167 62.100 0.112 0.000 1.349 201 T CB 0.000 68.961 68.868 0.155 0.000 0.612 202 R N -0.128 120.383 120.500 0.019 0.000 2.732 202 R HA 0.902 5.242 4.340 0.000 0.000 0.278 202 R C -3.193 172.814 176.300 -0.488 0.000 0.976 202 R CA -2.194 53.821 56.100 -0.141 0.000 0.963 202 R CB -0.893 29.343 30.300 -0.106 0.000 1.150 202 R HN 0.625 nan 8.270 nan 0.000 0.478 203 P HA 0.066 nan 4.420 nan 0.000 0.266 203 P C -0.868 175.998 177.300 -0.724 0.000 1.186 203 P CA 0.041 62.243 63.100 -1.496 0.000 0.767 203 P CB 0.479 31.715 31.700 -0.773 0.000 0.820 204 N N 0.557 118.951 118.700 -0.509 0.000 2.598 204 N HA 0.100 4.840 4.740 0.000 0.000 0.263 204 N C 0.373 175.939 175.510 0.092 0.000 1.254 204 N CA -0.381 52.639 53.050 -0.051 0.000 0.863 204 N CB 0.758 39.306 38.487 0.100 0.000 1.586 204 N HN 0.301 nan 8.380 nan 0.000 0.491 205 H N -0.037 119.083 119.070 0.083 0.000 2.489 205 H HA 0.076 4.632 4.556 0.000 0.000 0.293 205 H C 0.063 175.539 175.328 0.246 0.000 1.066 205 H CA 1.302 57.438 56.048 0.147 0.000 1.305 205 H CB 0.321 30.148 29.762 0.109 0.000 1.386 205 H HN 0.246 nan 8.280 nan 0.000 0.551 206 T N 2.142 116.897 114.554 0.335 0.000 2.797 206 T HA 0.442 4.792 4.350 0.000 0.000 0.279 206 T C 0.223 175.101 174.700 0.296 0.000 0.991 206 T CA -0.767 61.503 62.100 0.283 0.000 0.979 206 T CB 1.164 70.181 68.868 0.249 0.000 0.943 206 T HN 0.201 nan 8.240 nan 0.000 0.444 207 I N 0.950 121.638 120.570 0.197 0.000 2.437 207 I HA 0.655 4.825 4.170 0.000 0.000 0.298 207 I C -1.010 175.119 176.117 0.020 0.000 0.984 207 I CA -1.256 60.089 61.300 0.076 0.000 1.214 207 I CB 1.247 39.193 38.000 -0.089 0.000 1.365 207 I HN 0.593 nan 8.210 nan 0.000 0.469 208 Y N 6.515 126.725 120.300 -0.150 0.000 2.331 208 Y HA 0.714 5.265 4.550 0.000 0.000 0.338 208 Y C -1.117 174.614 175.900 -0.282 0.000 0.976 208 Y CA -0.708 57.178 58.100 -0.355 0.000 1.137 208 Y CB 1.148 39.432 38.460 -0.295 0.000 1.172 208 Y HN 0.546 nan 8.280 nan 0.000 0.478 209 I N 7.644 127.760 120.570 -0.757 0.000 2.404 209 I HA 0.393 4.563 4.170 0.000 0.000 0.293 209 I C -0.489 175.189 176.117 -0.732 0.000 0.992 209 I CA -0.554 60.414 61.300 -0.553 0.000 1.149 209 I CB 1.363 39.198 38.000 -0.275 0.000 1.315 209 I HN 0.748 nan 8.210 nan 0.000 0.446 210 N N 3.820 122.237 118.700 -0.471 0.000 3.167 210 N HA 0.356 5.096 4.740 0.000 0.000 0.323 210 N C 0.006 175.459 175.510 -0.094 0.000 1.478 210 N CA -0.856 52.016 53.050 -0.297 0.000 0.753 210 N CB 0.545 38.877 38.487 -0.258 0.000 1.721 210 N HN 0.542 nan 8.380 nan 0.000 0.618 211 N N -1.670 117.008 118.700 -0.036 0.000 2.741 211 N HA -0.147 4.593 4.740 0.000 0.000 0.251 211 N C -1.277 174.265 175.510 0.054 0.000 1.112 211 N CA 0.544 53.604 53.050 0.016 0.000 0.750 211 N CB -1.558 36.946 38.487 0.028 0.000 1.119 211 N HN 0.553 nan 8.380 nan 0.000 0.561 212 L N 0.377 121.629 121.223 0.048 0.000 2.397 212 L HA 0.192 4.532 4.340 0.000 0.000 0.271 212 L C 1.162 178.071 176.870 0.065 0.000 1.148 212 L CA -0.524 54.385 54.840 0.115 0.000 0.825 212 L CB 0.428 42.555 42.059 0.113 0.000 1.117 212 L HN 0.235 nan 8.230 nan 0.000 0.456 213 N N 2.487 121.226 118.700 0.065 0.000 2.434 213 N HA -0.073 4.668 4.740 0.000 0.000 0.268 213 N C 0.534 176.000 175.510 -0.073 0.000 1.256 213 N CA 0.422 53.459 53.050 -0.023 0.000 0.914 213 N CB 0.687 39.125 38.487 -0.082 0.000 1.088 213 N HN 0.577 nan 8.380 nan 0.000 0.478 214 E N 2.604 122.775 120.200 -0.049 0.000 2.502 214 E HA -0.038 4.312 4.350 0.000 0.000 0.194 214 E C 0.704 177.263 176.600 -0.068 0.000 1.062 214 E CA 0.448 56.820 56.400 -0.046 0.000 0.867 214 E CB 0.343 30.031 29.700 -0.021 0.000 0.888 214 E HN 0.594 nan 8.360 nan 0.000 0.510 215 K N 0.398 120.740 120.400 -0.097 0.000 2.418 215 K HA 0.041 4.361 4.320 0.000 0.000 0.195 215 K C 0.388 176.901 176.600 -0.146 0.000 1.035 215 K CA 0.212 56.438 56.287 -0.102 0.000 1.003 215 K CB 0.448 32.892 32.500 -0.092 0.000 0.793 215 K HN 0.018 nan 8.250 nan 0.000 0.494 216 I N 2.703 123.138 120.570 -0.224 0.000 2.441 216 I HA 0.036 4.206 4.170 0.000 0.000 0.287 216 I C 0.477 176.502 176.117 -0.153 0.000 1.049 216 I CA -0.356 60.765 61.300 -0.298 0.000 1.381 216 I CB 0.581 38.225 38.000 -0.593 0.000 1.409 216 I HN -0.015 nan 8.210 nan 0.000 0.523 217 K N 5.024 125.359 120.400 -0.109 0.000 2.319 217 K HA -0.009 4.311 4.320 0.000 0.000 0.265 217 K C 1.216 177.801 176.600 -0.024 0.000 1.000 217 K CA -0.254 56.003 56.287 -0.050 0.000 0.943 217 K CB 1.154 33.635 32.500 -0.031 0.000 0.950 217 K HN 0.469 nan 8.250 nan 0.000 0.485 218 K N 1.940 122.339 120.400 -0.002 0.000 2.032 218 K HA -0.242 4.079 4.320 0.000 0.000 0.209 218 K C 0.764 177.386 176.600 0.037 0.000 1.048 218 K CA 2.004 58.304 56.287 0.020 0.000 0.927 218 K CB 0.097 32.611 32.500 0.023 0.000 0.712 218 K HN 0.486 nan 8.250 nan 0.000 0.441 219 D N 0.438 120.856 120.400 0.030 0.000 2.224 219 D HA -0.096 4.545 4.640 0.000 0.000 0.205 219 D C 1.867 178.203 176.300 0.059 0.000 0.965 219 D CA 0.719 54.743 54.000 0.040 0.000 0.852 219 D CB 0.082 40.899 40.800 0.027 0.000 0.947 219 D HN 0.282 nan 8.370 nan 0.000 0.494 220 E N 0.644 120.876 120.200 0.052 0.000 2.072 220 E HA -0.102 4.248 4.350 0.000 0.000 0.191 220 E C 2.166 178.852 176.600 0.145 0.000 0.985 220 E CA 0.108 56.558 56.400 0.083 0.000 0.801 220 E CB -0.428 29.300 29.700 0.047 0.000 0.750 220 E HN 0.202 nan 8.360 nan 0.000 0.452 221 L N 1.720 123.008 121.223 0.109 0.000 2.012 221 L HA -0.184 4.157 4.340 0.000 0.000 0.210 221 L C 1.986 179.009 176.870 0.255 0.000 1.073 221 L CA 1.872 56.828 54.840 0.193 0.000 0.748 221 L CB -0.323 41.803 42.059 0.111 0.000 0.891 221 L HN -0.022 nan 8.230 nan 0.000 0.431 222 K N -0.622 119.880 120.400 0.170 0.000 2.026 222 K HA -0.201 4.119 4.320 0.000 0.000 0.208 222 K C 2.122 178.841 176.600 0.198 0.000 1.048 222 K CA 1.767 58.152 56.287 0.164 0.000 0.929 222 K CB -0.158 32.405 32.500 0.105 0.000 0.713 222 K HN 0.274 nan 8.250 nan 0.000 0.439 223 K N 0.367 120.867 120.400 0.167 0.000 2.147 223 K HA -0.060 4.261 4.320 0.000 0.000 0.205 223 K C 2.180 178.920 176.600 0.234 0.000 1.049 223 K CA 1.331 57.714 56.287 0.159 0.000 0.936 223 K CB 0.047 32.609 32.500 0.103 0.000 0.722 223 K HN -0.019 nan 8.250 nan 0.000 0.446 224 S N 0.830 116.708 115.700 0.296 0.000 2.395 224 S HA 0.043 4.513 4.470 0.000 0.000 0.225 224 S C 1.798 176.655 174.600 0.428 0.000 1.027 224 S CA 0.627 59.055 58.200 0.380 0.000 0.965 224 S CB -0.046 63.431 63.200 0.462 0.000 0.812 224 S HN 0.158 nan 8.310 nan 0.000 0.482 225 L N 0.506 121.972 121.223 0.405 0.000 2.093 225 L HA -0.129 4.212 4.340 0.000 0.000 0.208 225 L C 2.442 179.464 176.870 0.253 0.000 1.085 225 L CA 1.488 56.474 54.840 0.242 0.000 0.755 225 L CB -0.512 41.691 42.059 0.240 0.000 0.904 225 L HN 0.387 nan 8.230 nan 0.000 0.435 226 H N -0.122 119.050 119.070 0.170 0.000 2.353 226 H HA -0.159 4.397 4.556 0.000 0.000 0.300 226 H C 2.140 177.531 175.328 0.106 0.000 1.090 226 H CA 1.651 57.779 56.048 0.134 0.000 1.327 226 H CB 0.164 29.980 29.762 0.091 0.000 1.383 226 H HN 0.304 nan 8.280 nan 0.000 0.508 227 A N 0.690 123.624 122.820 0.190 0.000 1.969 227 A HA -0.072 4.248 4.320 0.000 0.000 0.218 227 A C 2.272 179.815 177.584 -0.067 0.000 1.169 227 A CA 1.214 53.301 52.037 0.084 0.000 0.635 227 A CB -0.396 18.671 19.000 0.112 0.000 0.810 227 A HN 0.471 nan 8.150 nan 0.000 0.445 228 I N -1.770 118.710 120.570 -0.150 0.000 2.315 228 I HA -0.138 4.032 4.170 0.000 0.000 0.248 228 I C 1.671 177.506 176.117 -0.470 0.000 1.117 228 I CA 1.566 62.578 61.300 -0.479 0.000 1.404 228 I CB -0.942 36.508 38.000 -0.916 0.000 1.071 228 I HN 0.320 nan 8.210 nan 0.000 0.419 229 F N 0.313 120.252 119.950 -0.019 0.000 2.717 229 F HA 0.049 4.576 4.527 0.000 0.000 0.297 229 F C 2.595 178.474 175.800 0.132 0.000 1.113 229 F CA 0.448 58.565 58.000 0.195 0.000 1.319 229 F CB -0.522 38.574 39.000 0.161 0.000 1.097 229 F HN -0.001 nan 8.300 nan 0.000 0.595 230 S N 1.099 116.790 115.700 -0.015 0.000 2.453 230 S HA -0.186 4.284 4.470 0.000 0.000 0.231 230 S C 2.004 176.570 174.600 -0.056 0.000 1.005 230 S CA 0.662 58.798 58.200 -0.107 0.000 0.949 230 S CB -0.698 62.292 63.200 -0.350 0.000 0.774 230 S HN 0.553 nan 8.310 nan 0.000 0.510 231 R N -0.079 120.289 120.500 -0.220 0.000 2.193 231 R HA 0.016 4.356 4.340 0.000 0.000 0.229 231 R C 1.105 177.171 176.300 -0.391 0.000 1.110 231 R CA 1.353 57.224 56.100 -0.381 0.000 0.988 231 R CB -0.824 29.105 30.300 -0.619 0.000 0.871 231 R HN 0.479 nan 8.270 nan 0.000 0.458 232 F N 0.584 120.569 119.950 0.058 0.000 2.664 232 F HA 0.372 4.900 4.527 0.001 0.000 0.296 232 F C 1.424 177.210 175.800 -0.024 0.000 1.125 232 F CA 0.754 58.749 58.000 -0.008 0.000 1.444 232 F CB 0.615 39.579 39.000 -0.059 0.000 1.114 232 F HN 0.353 nan 8.300 nan 0.000 0.576 233 G N -0.604 108.330 108.800 0.223 0.000 2.352 233 G HA2 0.075 4.035 3.960 0.000 0.000 0.283 233 G HA3 0.075 4.035 3.960 0.000 0.000 0.283 233 G C -1.665 173.396 174.900 0.268 0.000 1.308 233 G CA -1.066 44.148 45.100 0.189 0.000 0.892 233 G HN -0.036 nan 8.290 nan 0.000 0.504 234 Q N -0.199 119.741 119.800 0.232 0.000 2.314 234 Q HA 0.557 4.897 4.340 0.000 0.000 0.258 234 Q C -0.441 175.694 176.000 0.225 0.000 0.954 234 Q CA -0.195 55.724 55.803 0.193 0.000 0.890 234 Q CB 0.545 29.367 28.738 0.141 0.000 1.210 234 Q HN 0.424 nan 8.270 nan 0.000 0.410 235 I N 5.419 126.061 120.570 0.120 0.000 2.378 235 I HA 0.082 4.252 4.170 0.000 0.000 0.291 235 I C 0.674 176.810 176.117 0.032 0.000 0.992 235 I CA -0.430 60.862 61.300 -0.012 0.000 1.154 235 I CB 1.511 39.454 38.000 -0.095 0.000 1.315 235 I HN 0.740 nan 8.210 nan 0.000 0.448 236 L N 3.542 124.765 121.223 0.000 0.000 2.162 236 L HA 0.185 4.526 4.340 0.000 0.000 0.205 236 L C 0.237 177.112 176.870 0.008 0.000 1.086 236 L CA 1.047 55.898 54.840 0.018 0.000 0.778 236 L CB -0.012 42.056 42.059 0.015 0.000 0.928 236 L HN 0.639 nan 8.230 nan 0.000 0.446 237 D N -1.752 118.638 120.400 -0.016 0.000 2.694 237 D HA 0.436 5.076 4.640 0.000 0.000 0.260 237 D C -1.456 174.835 176.300 -0.016 0.000 1.250 237 D CA -0.385 53.614 54.000 -0.002 0.000 0.763 237 D CB 2.055 42.854 40.800 -0.001 0.000 1.311 237 D HN -0.167 nan 8.370 nan 0.000 0.420 238 I N 1.927 122.510 120.570 0.021 0.000 2.478 238 I HA 0.311 4.481 4.170 0.000 0.000 0.287 238 I C -0.998 175.159 176.117 0.067 0.000 1.042 238 I CA -0.882 60.440 61.300 0.036 0.000 1.067 238 I CB 1.623 39.660 38.000 0.061 0.000 1.233 238 I HN 0.115 nan 8.210 nan 0.000 0.431 239 L N 7.528 128.816 121.223 0.108 0.000 2.296 239 L HA 0.614 4.954 4.340 0.000 0.000 0.286 239 L C -0.164 176.803 176.870 0.162 0.000 1.023 239 L CA -0.712 54.205 54.840 0.127 0.000 0.812 239 L CB 1.593 43.730 42.059 0.131 0.000 1.223 239 L HN 0.248 nan 8.230 nan 0.000 0.421 240 V N 1.890 121.873 119.914 0.115 0.000 2.686 240 V HA 0.716 4.837 4.120 0.000 0.000 0.306 240 V C -0.418 175.727 176.094 0.085 0.000 1.065 240 V CA -0.550 61.811 62.300 0.101 0.000 0.894 240 V CB 2.204 34.074 31.823 0.077 0.000 1.004 240 V HN 0.782 nan 8.190 nan 0.000 0.424 241 S N 3.862 119.615 115.700 0.088 0.000 2.536 241 S HA 0.563 5.033 4.470 0.000 0.000 0.287 241 S C 0.141 174.772 174.600 0.052 0.000 1.101 241 S CA -0.771 57.468 58.200 0.066 0.000 0.950 241 S CB 1.802 65.046 63.200 0.074 0.000 1.056 241 S HN 0.704 nan 8.310 nan 0.000 0.481 242 R N 1.888 122.410 120.500 0.036 0.000 2.466 242 R HA 0.175 4.515 4.340 0.000 0.000 0.279 242 R C 0.795 177.110 176.300 0.025 0.000 0.976 242 R CA -0.042 56.072 56.100 0.024 0.000 1.081 242 R CB 0.191 30.498 30.300 0.012 0.000 1.215 242 R HN 0.743 nan 8.270 nan 0.000 0.546 243 S N 0.102 115.822 115.700 0.033 0.000 2.596 243 S HA -0.018 4.452 4.470 0.000 0.000 0.260 243 S C 1.287 175.906 174.600 0.032 0.000 1.336 243 S CA -0.633 57.585 58.200 0.031 0.000 0.993 243 S CB 0.888 64.110 63.200 0.036 0.000 0.923 243 S HN 0.210 nan 8.310 nan 0.000 0.567 244 L N 1.214 122.455 121.223 0.028 0.000 2.079 244 L HA 0.086 4.426 4.340 0.000 0.000 0.210 244 L C 1.603 178.495 176.870 0.037 0.000 1.081 244 L CA 2.513 57.370 54.840 0.028 0.000 0.752 244 L CB -1.504 40.569 42.059 0.023 0.000 0.896 244 L HN 0.963 nan 8.230 nan 0.000 0.433 248 G N 0.439 109.240 108.800 0.002 0.000 2.148 248 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 248 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 248 G C -0.459 174.406 174.900 -0.059 0.000 0.981 248 G CA 0.828 45.922 45.100 -0.010 0.000 0.670 248 G HN 0.649 nan 8.290 nan 0.000 0.528 249 Q N -0.938 118.813 119.800 -0.081 0.000 2.389 249 Q HA 0.791 5.131 4.340 0.000 0.000 0.277 249 Q C -0.339 175.544 176.000 -0.195 0.000 1.082 249 Q CA -0.202 55.462 55.803 -0.232 0.000 0.810 249 Q CB 2.471 31.094 28.738 -0.192 0.000 1.374 249 Q HN 1.098 nan 8.270 nan 0.000 0.422 250 A N 1.272 123.869 122.820 -0.372 0.000 2.572 250 A HA 0.838 5.158 4.320 0.000 0.000 0.295 250 A C -1.873 175.429 177.584 -0.470 0.000 1.072 250 A CA -0.560 51.338 52.037 -0.231 0.000 0.691 250 A CB 1.107 20.053 19.000 -0.090 0.000 1.291 250 A HN 0.555 nan 8.150 nan 0.000 0.404 251 F N 0.891 120.818 119.950 -0.038 0.000 2.449 251 F HA 0.545 5.072 4.527 0.000 0.000 0.342 251 F C -0.024 175.716 175.800 -0.101 0.000 1.127 251 F CA -0.594 57.389 58.000 -0.029 0.000 0.975 251 F CB 2.299 41.318 39.000 0.033 0.000 1.146 251 F HN 0.260 nan 8.300 nan 0.000 0.444 252 V N 5.415 125.292 119.914 -0.062 0.000 2.357 252 V HA 0.397 4.517 4.120 0.000 0.000 0.284 252 V C -0.009 175.908 176.094 -0.295 0.000 1.018 252 V CA -0.710 61.425 62.300 -0.275 0.000 0.841 252 V CB 1.479 32.950 31.823 -0.587 0.000 0.991 252 V HN 0.528 nan 8.190 nan 0.000 0.437 253 I N 5.655 126.076 120.570 -0.247 0.000 2.307 253 I HA 0.412 4.582 4.170 0.000 0.000 0.289 253 I C -0.458 175.546 176.117 -0.187 0.000 1.021 253 I CA -0.045 61.190 61.300 -0.109 0.000 1.224 253 I CB 0.617 38.603 38.000 -0.023 0.000 1.376 253 I HN 0.379 nan 8.210 nan 0.000 0.470 254 F N 4.988 124.987 119.950 0.081 0.000 2.377 254 F HA 0.300 4.827 4.527 0.000 0.000 0.328 254 F C 1.609 177.505 175.800 0.159 0.000 1.094 254 F CA -0.474 57.581 58.000 0.091 0.000 1.093 254 F CB 0.978 40.015 39.000 0.061 0.000 1.214 254 F HN 0.423 nan 8.300 nan 0.000 0.518 255 K N 0.157 120.757 120.400 0.335 0.000 2.097 255 K HA -0.085 4.235 4.320 0.000 0.000 0.206 255 K C -0.190 176.626 176.600 0.359 0.000 1.049 255 K CA 1.355 57.801 56.287 0.266 0.000 0.933 255 K CB 0.205 32.812 32.500 0.179 0.000 0.717 255 K HN 0.502 nan 8.250 nan 0.000 0.442 256 E N 0.172 120.528 120.200 0.260 0.000 2.248 256 E HA 0.071 4.421 4.350 0.000 0.000 0.267 256 E C 0.613 177.134 176.600 -0.131 0.000 0.877 256 E CA -0.280 56.156 56.400 0.060 0.000 0.759 256 E CB 2.218 31.937 29.700 0.032 0.000 1.182 256 E HN -0.191 nan 8.360 nan 0.000 0.418 257 V N 1.814 121.477 119.914 -0.419 0.000 2.720 257 V HA -0.251 3.869 4.120 0.000 0.000 0.256 257 V C 2.180 178.148 176.094 -0.210 0.000 1.082 257 V CA 2.422 64.492 62.300 -0.383 0.000 1.101 257 V CB -0.681 30.869 31.823 -0.454 0.000 0.693 257 V HN 0.671 nan 8.190 nan 0.000 0.479 258 S N -0.744 114.853 115.700 -0.172 0.000 2.387 258 S HA -0.153 4.318 4.470 0.000 0.000 0.226 258 S C 2.076 176.565 174.600 -0.185 0.000 1.026 258 S CA 1.364 59.484 58.200 -0.133 0.000 0.972 258 S CB -0.396 62.753 63.200 -0.085 0.000 0.814 258 S HN 0.497 nan 8.310 nan 0.000 0.477 259 S N 2.589 118.139 115.700 -0.250 0.000 2.359 259 S HA 0.027 4.498 4.470 0.000 0.000 0.224 259 S C 2.372 176.405 174.600 -0.944 0.000 1.035 259 S CA 1.152 59.060 58.200 -0.486 0.000 1.018 259 S CB -0.914 62.011 63.200 -0.459 0.000 0.876 259 S HN 0.782 nan 8.310 nan 0.000 0.448 260 A N 1.231 123.565 122.820 -0.810 0.000 1.908 260 A HA -0.145 4.175 4.320 0.000 0.000 0.218 260 A C 2.343 179.762 177.584 -0.276 0.000 1.181 260 A CA 2.179 53.908 52.037 -0.513 0.000 0.627 260 A CB -1.356 17.677 19.000 0.056 0.000 0.818 260 A HN 0.488 nan 8.150 nan 0.000 0.445 261 T N -0.322 114.159 114.554 -0.121 0.000 2.737 261 T HA -0.136 4.214 4.350 0.000 0.000 0.265 261 T C 1.926 176.514 174.700 -0.186 0.000 1.038 261 T CA 1.349 63.437 62.100 -0.019 0.000 1.144 261 T CB -0.440 68.455 68.868 0.045 0.000 0.866 261 T HN 0.701 nan 8.240 nan 0.000 0.434 262 N N 0.570 119.120 118.700 -0.251 0.000 2.142 262 N HA -0.114 4.627 4.740 0.000 0.000 0.186 262 N C 2.149 177.280 175.510 -0.631 0.000 1.023 262 N CA 0.947 53.836 53.050 -0.268 0.000 0.852 262 N CB -0.142 38.292 38.487 -0.087 0.000 0.998 262 N HN 0.352 nan 8.380 nan 0.000 0.424 263 A N 1.984 124.201 122.820 -1.006 0.000 1.851 263 A HA -0.182 4.139 4.320 0.000 0.000 0.216 263 A C 2.255 179.499 177.584 -0.566 0.000 1.195 263 A CA 1.278 52.520 52.037 -1.324 0.000 0.622 263 A CB -1.126 17.439 19.000 -0.725 0.000 0.831 263 A HN 0.459 nan 8.150 nan 0.000 0.444 264 L N -0.882 120.098 121.223 -0.404 0.000 2.013 264 L HA -0.244 4.097 4.340 0.000 0.000 0.212 264 L C 2.747 179.485 176.870 -0.219 0.000 1.073 264 L CA 1.994 56.655 54.840 -0.297 0.000 0.753 264 L CB -0.259 41.530 42.059 -0.451 0.000 0.890 264 L HN 0.370 nan 8.230 nan 0.000 0.432 265 R N -0.532 119.838 120.500 -0.217 0.000 2.090 265 R HA 0.006 4.346 4.340 0.000 0.000 0.228 265 R C 1.175 177.424 176.300 -0.084 0.000 1.110 265 R CA 0.754 56.779 56.100 -0.125 0.000 0.973 265 R CB -0.177 30.068 30.300 -0.092 0.000 0.869 265 R HN 0.386 nan 8.270 nan 0.000 0.440 269 G N 2.477 111.325 108.800 0.080 0.000 2.184 269 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 269 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 269 G C -0.206 174.758 174.900 0.108 0.000 0.975 269 G CA 0.169 45.315 45.100 0.076 0.000 0.642 269 G HN 0.619 nan 8.290 nan 0.000 0.536 270 F N 3.407 123.358 119.950 0.002 0.000 2.518 270 F HA 0.509 5.036 4.527 0.000 0.000 0.359 270 F C -1.165 174.660 175.800 0.042 0.000 1.118 270 F CA -1.634 56.369 58.000 0.005 0.000 1.287 270 F CB 0.753 39.736 39.000 -0.029 0.000 1.132 270 F HN 0.012 nan 8.300 nan 0.000 0.587 271 P HA 0.064 nan 4.420 nan 0.000 0.267 271 P C -1.263 176.105 177.300 0.114 0.000 1.209 271 P CA 0.322 63.310 63.100 -0.186 0.000 0.763 271 P CB 0.309 31.794 31.700 -0.358 0.000 0.816 272 F N 5.005 124.976 119.950 0.035 0.000 2.730 272 F HA 0.268 4.796 4.527 0.000 0.000 0.335 272 F C -0.628 175.265 175.800 0.155 0.000 1.212 272 F CA -0.845 57.211 58.000 0.094 0.000 1.016 272 F CB 0.666 39.774 39.000 0.180 0.000 1.290 272 F HN 0.213 nan 8.300 nan 0.000 0.495 273 Y N 5.913 126.036 120.300 -0.295 0.000 3.001 273 Y HA -0.295 4.255 4.550 0.000 0.000 0.207 273 Y C 0.900 176.742 175.900 -0.097 0.000 1.231 273 Y CA 1.357 59.317 58.100 -0.234 0.000 1.024 273 Y CB -1.402 36.866 38.460 -0.320 0.000 1.267 273 Y HN 0.759 nan 8.280 nan 0.000 0.501 274 D N -2.366 118.061 120.400 0.046 0.000 2.911 274 D HA -0.205 4.435 4.640 0.000 0.000 0.199 274 D C 0.059 176.387 176.300 0.046 0.000 1.041 274 D CA 1.683 55.704 54.000 0.034 0.000 1.013 274 D CB -0.657 40.165 40.800 0.036 0.000 1.093 274 D HN 0.633 nan 8.370 nan 0.000 0.431 275 K N 0.160 120.612 120.400 0.088 0.000 2.426 275 K HA 0.551 4.871 4.320 0.000 0.000 0.251 275 K C -2.556 174.112 176.600 0.114 0.000 0.941 275 K CA -1.648 54.691 56.287 0.086 0.000 0.808 275 K CB 2.933 35.489 32.500 0.094 0.000 1.265 275 K HN -0.167 nan 8.250 nan 0.000 0.432 279 I N 2.300 122.846 120.570 -0.040 0.000 2.545 279 I HA 0.422 4.593 4.170 0.000 0.000 0.292 279 I C -0.361 175.703 176.117 -0.087 0.000 1.040 279 I CA -0.851 60.400 61.300 -0.081 0.000 1.068 279 I CB 2.340 40.287 38.000 -0.088 0.000 1.251 279 I HN 0.430 nan 8.210 nan 0.000 0.424 280 Q N 3.440 123.208 119.800 -0.054 0.000 2.495 280 Q HA 0.497 4.837 4.340 0.000 0.000 0.287 280 Q C -1.627 174.328 176.000 -0.075 0.000 1.078 280 Q CA -0.990 54.782 55.803 -0.051 0.000 0.793 280 Q CB 2.898 31.699 28.738 0.105 0.000 1.459 280 Q HN 0.362 nan 8.270 nan 0.000 0.422 281 Y N 0.623 120.954 120.300 0.053 0.000 2.411 281 Y HA 0.295 4.845 4.550 0.000 0.000 0.333 281 Y C 0.640 176.596 175.900 0.094 0.000 1.186 281 Y CA -0.243 57.894 58.100 0.061 0.000 1.381 281 Y CB 0.482 38.961 38.460 0.032 0.000 1.273 281 Y HN 0.630 nan 8.280 nan 0.000 0.546 282 A N 3.413 126.423 122.820 0.316 0.000 2.483 282 A HA 0.087 4.407 4.320 0.000 0.000 0.238 282 A C 1.153 178.841 177.584 0.172 0.000 1.070 282 A CA -0.338 51.867 52.037 0.280 0.000 0.770 282 A CB 0.252 19.462 19.000 0.351 0.000 1.008 282 A HN 0.955 nan 8.150 nan 0.000 0.497 283 K N -0.073 120.387 120.400 0.101 0.000 2.366 283 K HA 0.037 4.357 4.320 0.000 0.000 0.198 283 K C -0.109 176.513 176.600 0.038 0.000 1.044 283 K CA 1.067 57.382 56.287 0.048 0.000 0.973 283 K CB 0.062 32.563 32.500 0.002 0.000 0.767 283 K HN 0.757 nan 8.250 nan 0.000 0.475 284 T N 0.073 114.654 114.554 0.046 0.000 2.843 284 T HA 0.144 4.495 4.350 0.000 0.000 0.302 284 T C -1.413 173.304 174.700 0.029 0.000 1.232 284 T CA -0.940 61.173 62.100 0.021 0.000 1.009 284 T CB 2.063 70.927 68.868 -0.007 0.000 1.254 284 T HN -0.137 nan 8.240 nan 0.000 0.504 285 D N 1.638 122.045 120.400 0.012 0.000 2.414 285 D HA 0.347 4.987 4.640 0.000 0.000 0.242 285 D C 0.192 176.473 176.300 -0.032 0.000 1.129 285 D CA 0.285 54.288 54.000 0.005 0.000 0.885 285 D CB 0.643 41.434 40.800 -0.015 0.000 1.198 285 D HN 0.306 nan 8.370 nan 0.000 0.437 286 S N 1.227 116.904 115.700 -0.037 0.000 2.585 286 S HA 0.012 4.482 4.470 0.000 0.000 0.273 286 S C 0.897 175.452 174.600 -0.075 0.000 1.339 286 S CA -0.750 57.401 58.200 -0.081 0.000 1.028 286 S CB 0.847 64.004 63.200 -0.071 0.000 0.906 286 S HN 0.342 nan 8.310 nan 0.000 0.528 287 D N 1.813 122.164 120.400 -0.082 0.000 2.116 287 D HA -0.166 4.474 4.640 0.000 0.000 0.193 287 D C 1.794 178.057 176.300 -0.061 0.000 0.998 287 D CA 1.446 55.406 54.000 -0.066 0.000 0.836 287 D CB -0.438 40.325 40.800 -0.063 0.000 0.951 287 D HN 0.721 nan 8.370 nan 0.000 0.449 288 I N -2.309 118.225 120.570 -0.061 0.000 2.916 288 I HA -0.123 4.047 4.170 0.000 0.000 0.267 288 I C 1.565 177.635 176.117 -0.078 0.000 1.263 288 I CA 0.748 62.014 61.300 -0.057 0.000 1.471 288 I CB -0.066 37.907 38.000 -0.045 0.000 1.089 288 I HN -0.099 nan 8.210 nan 0.000 0.468 289 I N 1.766 122.276 120.570 -0.100 0.000 2.729 289 I HA 0.066 4.236 4.170 0.000 0.000 0.256 289 I C 2.939 178.979 176.117 -0.128 0.000 1.115 289 I CA 1.262 62.463 61.300 -0.166 0.000 1.446 289 I CB -1.204 36.658 38.000 -0.229 0.000 1.176 289 I HN 0.270 nan 8.210 nan 0.000 0.446 290 A N 1.505 124.274 122.820 -0.085 0.000 1.858 290 A HA -0.124 4.196 4.320 0.000 0.000 0.216 290 A C 1.917 179.470 177.584 -0.051 0.000 1.190 290 A CA 1.915 53.916 52.037 -0.059 0.000 0.617 290 A CB -0.971 18.002 19.000 -0.046 0.000 0.827 290 A HN 0.379 nan 8.150 nan 0.000 0.443 291 K N 0.000 120.370 120.400 -0.049 0.000 2.780 291 K HA 0.000 4.320 4.320 0.000 0.000 0.191 291 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 291 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543