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 3i8n_1_B DATA FIRST_RESID 188 DATA SEQUENCE AQDVPVTQVX TPRPVVFRVD ATXTINEFLD KHKDTPFSRP LVYSEQKDNI DATA SEQUENCE IGFVHRLELF KXQQSGSGQK QLGAVXRPIQ VVLNNTALPK VFDQXXTHRL DATA SEQUENCE QLALVVDEYG TVLGLVTLED IFEHLV 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 188 A HA 0.000 nan 4.320 nan 0.000 0.244 188 A C 0.000 177.586 177.584 0.003 0.000 1.274 188 A CA 0.000 52.038 52.037 0.002 0.000 0.836 188 A CB 0.000 19.001 19.000 0.001 0.000 0.831 189 Q N -1.729 118.073 119.800 0.004 0.000 2.232 189 Q HA 0.301 4.641 4.340 0.000 0.000 0.167 189 Q C -0.687 175.317 176.000 0.007 0.000 0.632 189 Q CA 0.213 56.019 55.803 0.005 0.000 0.873 189 Q CB 1.220 29.961 28.738 0.005 0.000 1.172 189 Q HN 0.534 nan 8.270 nan 0.000 0.381 190 D N -0.378 120.027 120.400 0.008 0.000 2.867 190 D HA 0.358 4.998 4.640 0.000 0.000 0.308 190 D C -0.914 175.390 176.300 0.006 0.000 1.202 190 D CA -0.342 53.667 54.000 0.015 0.000 1.035 190 D CB 2.120 42.929 40.800 0.015 0.000 1.427 190 D HN 0.034 nan 8.370 nan 0.000 0.570 191 V N -0.905 119.010 119.914 0.002 0.000 2.904 191 V HA 0.592 4.712 4.120 0.000 0.000 0.305 191 V C -2.499 173.557 176.094 -0.063 0.000 1.067 191 V CA -1.304 60.980 62.300 -0.028 0.000 1.044 191 V CB 0.542 32.344 31.823 -0.035 0.000 1.050 191 V HN 0.344 nan 8.190 nan 0.000 0.475 192 P HA 0.257 nan 4.420 nan 0.000 0.278 192 P C 0.722 177.978 177.300 -0.073 0.000 1.238 192 P CA -0.289 62.781 63.100 -0.049 0.000 0.794 192 P CB 1.462 33.144 31.700 -0.031 0.000 0.955 193 V N 2.665 122.544 119.914 -0.057 0.000 2.546 193 V HA -0.242 3.878 4.120 0.000 0.000 0.254 193 V C 1.923 177.986 176.094 -0.051 0.000 1.076 193 V CA 3.012 65.277 62.300 -0.058 0.000 1.087 193 V CB -1.486 30.322 31.823 -0.027 0.000 0.674 193 V HN 0.817 nan 8.190 nan 0.000 0.470 194 T N -0.938 113.594 114.554 -0.038 0.000 2.977 194 T HA -0.272 4.078 4.350 0.000 0.000 0.271 194 T C 1.612 176.294 174.700 -0.031 0.000 1.105 194 T CA 1.728 63.812 62.100 -0.026 0.000 1.116 194 T CB -0.353 68.506 68.868 -0.015 0.000 0.878 194 T HN 0.822 nan 8.240 nan 0.000 0.509 195 Q N 0.447 120.217 119.800 -0.050 0.000 2.396 195 Q HA 0.286 4.626 4.340 0.000 0.000 0.209 195 Q C 0.699 176.660 176.000 -0.063 0.000 0.906 195 Q CA -0.093 55.682 55.803 -0.047 0.000 0.927 195 Q CB 0.063 28.773 28.738 -0.047 0.000 1.069 195 Q HN 0.399 nan 8.270 nan 0.000 0.523 199 P HA 0.252 nan 4.420 nan 0.000 0.268 199 P C 1.084 178.390 177.300 0.011 0.000 1.205 199 P CA -0.509 62.595 63.100 0.008 0.000 0.771 199 P CB 0.694 32.399 31.700 0.008 0.000 0.858 200 R N 3.746 124.250 120.500 0.007 0.000 2.134 200 R HA -0.184 4.156 4.340 0.000 0.000 0.248 200 R C -0.898 175.406 176.300 0.007 0.000 1.143 200 R CA 2.504 58.606 56.100 0.004 0.000 0.957 200 R CB -2.109 28.189 30.300 -0.003 0.000 0.867 200 R HN 0.468 nan 8.270 nan 0.000 0.441 201 P HA -0.107 nan 4.420 nan 0.000 0.219 201 P C 1.150 178.465 177.300 0.025 0.000 1.146 201 P CA 1.313 64.419 63.100 0.010 0.000 0.808 201 P CB -0.055 31.650 31.700 0.008 0.000 0.779 202 V N -5.288 114.645 119.914 0.031 0.000 3.621 202 V HA 0.193 4.313 4.120 0.000 0.000 0.285 202 V C 0.514 176.650 176.094 0.070 0.000 1.346 202 V CA -0.120 62.208 62.300 0.047 0.000 1.104 202 V CB -0.395 31.450 31.823 0.036 0.000 0.913 202 V HN -0.270 nan 8.190 nan 0.000 0.432 203 V N 2.384 122.336 119.914 0.063 0.000 2.488 203 V HA 0.329 4.449 4.120 0.000 0.000 0.277 203 V C 0.065 176.235 176.094 0.127 0.000 1.046 203 V CA -0.308 62.041 62.300 0.082 0.000 0.986 203 V CB 0.925 32.773 31.823 0.041 0.000 0.989 203 V HN 0.499 nan 8.190 nan 0.000 0.475 204 F N 7.973 127.932 119.950 0.015 0.000 2.443 204 F HA 0.605 5.132 4.527 0.000 0.000 0.353 204 F C 0.458 176.284 175.800 0.043 0.000 1.101 204 F CA -0.419 57.594 58.000 0.022 0.000 1.226 204 F CB 0.282 39.289 39.000 0.012 0.000 1.140 204 F HN 0.572 nan 8.300 nan 0.000 0.557 205 R N 5.408 125.487 120.500 -0.703 0.000 2.680 205 R HA 0.738 5.078 4.340 0.000 0.000 0.269 205 R C -2.105 173.894 176.300 -0.503 0.000 1.026 205 R CA -0.871 54.928 56.100 -0.501 0.000 0.889 205 R CB 0.832 31.099 30.300 -0.055 0.000 1.241 205 R HN 0.576 nan 8.270 nan 0.000 0.463 206 V N -2.084 117.630 119.914 -0.334 0.000 3.040 206 V HA 0.452 4.572 4.120 0.000 0.000 0.312 206 V C -0.415 175.280 176.094 -0.666 0.000 1.115 206 V CA -1.125 61.003 62.300 -0.286 0.000 0.998 206 V CB 1.998 33.717 31.823 -0.175 0.000 1.042 206 V HN 0.803 nan 8.190 nan 0.000 0.433 207 D N 1.695 121.622 120.400 -0.789 0.000 2.417 207 D HA 0.355 4.995 4.640 0.000 0.000 0.250 207 D C 1.136 177.152 176.300 -0.474 0.000 1.166 207 D CA 0.682 54.098 54.000 -0.973 0.000 0.881 207 D CB 1.967 42.481 40.800 -0.476 0.000 1.164 207 D HN 0.908 nan 8.370 nan 0.000 0.467 208 A N 3.452 126.018 122.820 -0.423 0.000 2.070 208 A HA -0.031 4.289 4.320 0.000 0.000 0.220 208 A C 1.299 178.789 177.584 -0.158 0.000 1.159 208 A CA 1.432 53.323 52.037 -0.244 0.000 0.656 208 A CB -0.611 18.277 19.000 -0.187 0.000 0.800 208 A HN 0.678 nan 8.150 nan 0.000 0.453 212 I N 1.273 121.898 120.570 0.091 0.000 2.208 212 I HA -0.183 3.988 4.170 0.000 0.000 0.245 212 I C 2.512 178.743 176.117 0.191 0.000 1.097 212 I CA 1.334 62.722 61.300 0.147 0.000 1.363 212 I CB -0.472 37.585 38.000 0.096 0.000 1.051 212 I HN 0.620 nan 8.210 nan 0.000 0.413 213 N N 1.172 119.945 118.700 0.122 0.000 2.069 213 N HA -0.213 4.527 4.740 0.000 0.000 0.191 213 N C 1.739 177.311 175.510 0.103 0.000 1.031 213 N CA 1.865 54.976 53.050 0.102 0.000 0.852 213 N CB -0.377 38.148 38.487 0.063 0.000 1.018 213 N HN 0.591 nan 8.380 nan 0.000 0.423 214 E N -0.345 119.919 120.200 0.106 0.000 2.106 214 E HA -0.167 4.183 4.350 0.000 0.000 0.192 214 E C 1.883 178.553 176.600 0.117 0.000 0.984 214 E CA 0.651 57.103 56.400 0.086 0.000 0.806 214 E CB -0.676 29.069 29.700 0.075 0.000 0.750 214 E HN 0.348 nan 8.360 nan 0.000 0.458 215 F N 1.959 121.957 119.950 0.080 0.000 2.075 215 F HA -0.164 4.363 4.527 0.000 0.000 0.297 215 F C 2.017 177.900 175.800 0.139 0.000 1.113 215 F CA 1.085 59.173 58.000 0.147 0.000 1.218 215 F CB -0.180 38.910 39.000 0.150 0.000 0.984 215 F HN -0.045 nan 8.300 nan 0.000 0.472 216 L N 0.770 122.077 121.223 0.139 0.000 2.127 216 L HA -0.238 4.102 4.340 0.000 0.000 0.211 216 L C 2.235 179.056 176.870 -0.081 0.000 1.089 216 L CA 1.949 56.806 54.840 0.028 0.000 0.757 216 L CB -1.321 40.853 42.059 0.191 0.000 0.899 216 L HN 0.364 nan 8.230 nan 0.000 0.434 217 D N -0.952 119.415 120.400 -0.055 0.000 2.183 217 D HA -0.177 4.463 4.640 0.000 0.000 0.205 217 D C 2.126 178.337 176.300 -0.148 0.000 0.962 217 D CA 0.728 54.685 54.000 -0.072 0.000 0.849 217 D CB 0.451 41.233 40.800 -0.030 0.000 0.978 217 D HN 0.297 nan 8.370 nan 0.000 0.488 218 K N -0.732 119.536 120.400 -0.220 0.000 2.098 218 K HA -0.061 4.259 4.320 0.000 0.000 0.203 218 K C 0.246 176.536 176.600 -0.517 0.000 1.051 218 K CA 0.593 56.668 56.287 -0.354 0.000 0.957 218 K CB 0.227 32.492 32.500 -0.392 0.000 0.738 218 K HN 0.132 nan 8.250 nan 0.000 0.447 219 H N 1.456 120.300 119.070 -0.376 0.000 2.551 219 H HA 0.250 4.806 4.556 0.000 0.000 0.321 219 H C -0.701 174.388 175.328 -0.399 0.000 1.028 219 H CA -0.612 55.186 56.048 -0.416 0.000 1.215 219 H CB 1.440 30.865 29.762 -0.561 0.000 1.414 219 H HN -0.046 nan 8.280 nan 0.000 0.480 220 K N 2.690 123.007 120.400 -0.138 0.000 2.159 220 K HA 0.408 4.728 4.320 0.000 0.000 0.266 220 K C -0.213 176.325 176.600 -0.103 0.000 0.975 220 K CA -0.507 55.707 56.287 -0.123 0.000 0.865 220 K CB 1.994 34.433 32.500 -0.102 0.000 1.087 220 K HN 0.674 nan 8.250 nan 0.000 0.446 221 D N -0.362 119.992 120.400 -0.076 0.000 2.769 221 D HA 0.100 4.740 4.640 0.000 0.000 0.309 221 D C -1.010 175.272 176.300 -0.030 0.000 1.315 221 D CA -0.245 53.726 54.000 -0.048 0.000 0.780 221 D CB 1.148 41.933 40.800 -0.025 0.000 1.312 221 D HN 0.495 nan 8.370 nan 0.000 0.437 222 T N -1.324 113.228 114.554 -0.004 0.000 2.828 222 T HA 0.411 4.761 4.350 0.000 0.000 0.290 222 T C -1.771 172.918 174.700 -0.018 0.000 1.019 222 T CA -0.826 61.273 62.100 -0.003 0.000 1.031 222 T CB 1.019 69.912 68.868 0.042 0.000 1.001 222 T HN 0.126 nan 8.240 nan 0.000 0.531 223 P HA 0.003 nan 4.420 nan 0.000 0.218 223 P C 0.514 177.631 177.300 -0.304 0.000 1.148 223 P CA 1.074 64.013 63.100 -0.269 0.000 0.822 223 P CB -0.085 31.361 31.700 -0.423 0.000 0.784 224 F N -1.091 118.901 119.950 0.070 0.000 2.639 224 F HA 0.154 4.681 4.527 0.000 0.000 0.302 224 F C 1.249 177.120 175.800 0.119 0.000 1.097 224 F CA -0.416 57.649 58.000 0.109 0.000 1.294 224 F CB -0.700 38.352 39.000 0.086 0.000 1.027 224 F HN -0.210 nan 8.300 nan 0.000 0.550 225 S N 0.800 116.631 115.700 0.218 0.000 2.576 225 S HA 0.343 4.813 4.470 0.000 0.000 0.272 225 S C 0.334 175.045 174.600 0.184 0.000 1.352 225 S CA -0.531 57.774 58.200 0.175 0.000 1.021 225 S CB 0.821 64.105 63.200 0.141 0.000 0.887 225 S HN 0.435 nan 8.310 nan 0.000 0.542 226 R N 1.104 121.683 120.500 0.132 0.000 2.653 226 R HA 0.308 4.648 4.340 0.000 0.000 0.269 226 R C -2.822 173.547 176.300 0.115 0.000 1.603 226 R CA -1.496 54.658 56.100 0.091 0.000 1.671 226 R CB 0.952 31.205 30.300 -0.078 0.000 1.300 226 R HN 0.567 nan 8.270 nan 0.000 0.668 227 P HA -0.064 nan 4.420 nan 0.000 0.264 227 P C -0.258 177.098 177.300 0.092 0.000 1.183 227 P CA -0.193 63.036 63.100 0.215 0.000 0.763 227 P CB 0.768 32.628 31.700 0.266 0.000 0.807 228 L N 4.014 125.265 121.223 0.046 0.000 2.436 228 L HA 0.187 4.527 4.340 0.000 0.000 0.265 228 L C 0.414 177.247 176.870 -0.063 0.000 1.168 228 L CA -0.024 54.830 54.840 0.024 0.000 0.815 228 L CB 0.800 42.866 42.059 0.012 0.000 1.109 228 L HN 0.165 nan 8.230 nan 0.000 0.462 229 V N 3.132 123.029 119.914 -0.029 0.000 2.540 229 V HA 0.452 4.572 4.120 0.000 0.000 0.302 229 V C -0.849 175.232 176.094 -0.021 0.000 1.035 229 V CA -0.730 61.505 62.300 -0.108 0.000 0.873 229 V CB 1.496 33.234 31.823 -0.142 0.000 0.992 229 V HN 0.646 nan 8.190 nan 0.000 0.428 230 Y N 1.945 122.192 120.300 -0.088 0.000 2.509 230 Y HA 0.750 5.300 4.550 0.000 0.000 0.341 230 Y C 0.940 176.811 175.900 -0.048 0.000 1.038 230 Y CA -0.512 57.551 58.100 -0.062 0.000 1.089 230 Y CB 1.816 40.237 38.460 -0.065 0.000 1.241 230 Y HN 0.442 nan 8.280 nan 0.000 0.468 231 S N 0.757 116.544 115.700 0.146 0.000 2.294 231 S HA 0.002 4.472 4.470 0.000 0.000 0.203 231 S C 1.128 175.803 174.600 0.126 0.000 1.022 231 S CA 1.592 59.824 58.200 0.053 0.000 0.955 231 S CB -0.195 63.032 63.200 0.046 0.000 0.943 231 S HN 0.906 nan 8.310 nan 0.000 0.472 232 E N -0.805 119.510 120.200 0.192 0.000 2.367 232 E HA 0.271 4.622 4.350 0.000 0.000 0.204 232 E C 0.011 176.731 176.600 0.200 0.000 0.840 232 E CA -0.059 56.450 56.400 0.180 0.000 1.051 232 E CB 0.552 30.303 29.700 0.085 0.000 1.051 232 E HN 0.255 nan 8.360 nan 0.000 0.509 233 Q N 0.586 120.457 119.800 0.119 0.000 2.274 233 Q HA 0.215 4.555 4.340 0.000 0.000 0.260 233 Q C -0.121 175.699 176.000 -0.299 0.000 0.974 233 Q CA -0.071 55.697 55.803 -0.059 0.000 0.876 233 Q CB 1.538 30.250 28.738 -0.043 0.000 1.297 233 Q HN -0.159 nan 8.270 nan 0.000 0.446 234 K N 0.810 120.821 120.400 -0.649 0.000 2.442 234 K HA -0.176 4.144 4.320 0.000 0.000 0.199 234 K C 0.377 176.748 176.600 -0.382 0.000 1.044 234 K CA 1.669 57.398 56.287 -0.930 0.000 0.941 234 K CB 0.170 32.263 32.500 -0.678 0.000 0.759 234 K HN 0.696 nan 8.250 nan 0.000 0.472 235 D N -1.768 118.510 120.400 -0.204 0.000 2.355 235 D HA -0.106 4.535 4.640 0.000 0.000 0.206 235 D C 0.473 176.753 176.300 -0.035 0.000 1.010 235 D CA -0.020 53.923 54.000 -0.094 0.000 0.875 235 D CB -0.191 40.569 40.800 -0.067 0.000 0.966 235 D HN 0.007 nan 8.370 nan 0.000 0.512 236 N N 1.026 119.716 118.700 -0.015 0.000 3.027 236 N HA 0.034 4.774 4.740 0.000 0.000 0.309 236 N C -0.516 175.045 175.510 0.085 0.000 1.222 236 N CA -0.275 52.798 53.050 0.039 0.000 1.187 236 N CB -0.098 38.421 38.487 0.054 0.000 1.458 236 N HN 0.263 nan 8.380 nan 0.000 0.535 237 I N 3.505 124.112 120.570 0.061 0.000 2.379 237 I HA 0.027 4.198 4.170 0.000 0.000 0.290 237 I C 1.420 177.569 176.117 0.053 0.000 1.063 237 I CA -0.120 61.224 61.300 0.072 0.000 1.351 237 I CB 0.810 38.840 38.000 0.050 0.000 1.410 237 I HN 0.451 nan 8.210 nan 0.000 0.505 238 I N 2.579 123.177 120.570 0.046 0.000 4.082 238 I HA 0.635 4.805 4.170 0.000 0.000 0.337 238 I C 0.653 176.780 176.117 0.017 0.000 1.352 238 I CA -0.210 61.105 61.300 0.024 0.000 1.097 238 I CB 0.354 38.359 38.000 0.008 0.000 1.048 238 I HN 0.648 nan 8.210 nan 0.000 0.393 239 G N 1.855 110.680 108.800 0.043 0.000 2.368 239 G HA2 0.320 4.280 3.960 0.000 0.000 0.269 239 G HA3 0.320 4.280 3.960 0.000 0.000 0.269 239 G C -1.547 173.438 174.900 0.142 0.000 1.291 239 G CA -0.250 44.888 45.100 0.064 0.000 0.903 239 G HN 0.416 nan 8.290 nan 0.000 0.483 240 F N -1.246 118.655 119.950 -0.081 0.000 2.741 240 F HA 0.865 5.392 4.527 0.000 0.000 0.313 240 F C -0.607 175.111 175.800 -0.137 0.000 1.153 240 F CA -0.871 57.059 58.000 -0.116 0.000 0.931 240 F CB 1.489 40.419 39.000 -0.117 0.000 1.335 240 F HN 1.183 nan 8.300 nan 0.000 0.460 241 V N -1.578 118.283 119.914 -0.089 0.000 3.040 241 V HA 0.593 4.713 4.120 0.000 0.000 0.312 241 V C -1.277 174.803 176.094 -0.024 0.000 1.115 241 V CA -0.722 61.477 62.300 -0.168 0.000 0.998 241 V CB 1.799 33.528 31.823 -0.157 0.000 1.042 241 V HN 0.988 nan 8.190 nan 0.000 0.433 242 H N 2.111 121.237 119.070 0.093 0.000 2.562 242 H HA 0.393 4.949 4.556 0.000 0.000 0.314 242 H C 0.903 176.302 175.328 0.119 0.000 1.079 242 H CA 0.070 56.217 56.048 0.165 0.000 1.349 242 H CB 2.073 31.932 29.762 0.161 0.000 1.432 242 H HN 0.804 nan 8.280 nan 0.000 0.479 243 R N 2.303 122.946 120.500 0.238 0.000 2.091 243 R HA -0.161 4.180 4.340 0.000 0.000 0.238 243 R C 1.766 178.179 176.300 0.190 0.000 1.136 243 R CA 1.173 57.403 56.100 0.217 0.000 0.959 243 R CB -0.058 30.363 30.300 0.203 0.000 0.856 243 R HN 0.438 nan 8.270 nan 0.000 0.437 244 L N 1.336 122.643 121.223 0.140 0.000 2.083 244 L HA -0.145 4.195 4.340 0.000 0.000 0.209 244 L C 2.174 179.140 176.870 0.160 0.000 1.083 244 L CA 2.010 56.915 54.840 0.107 0.000 0.752 244 L CB -0.460 41.578 42.059 -0.035 0.000 0.899 244 L HN 0.282 nan 8.230 nan 0.000 0.433 245 E N -1.083 119.206 120.200 0.147 0.000 2.106 245 E HA -0.219 4.132 4.350 0.000 0.000 0.192 245 E C 2.128 178.789 176.600 0.101 0.000 0.984 245 E CA 0.839 57.300 56.400 0.102 0.000 0.806 245 E CB -0.021 29.733 29.700 0.091 0.000 0.750 245 E HN 0.347 nan 8.360 nan 0.000 0.458 246 L N 0.309 121.614 121.223 0.136 0.000 1.989 246 L HA -0.167 4.174 4.340 0.000 0.000 0.211 246 L C 2.208 179.188 176.870 0.183 0.000 1.071 246 L CA 1.668 56.591 54.840 0.139 0.000 0.749 246 L CB -1.165 41.000 42.059 0.176 0.000 0.890 246 L HN 0.285 nan 8.230 nan 0.000 0.431 247 F N 0.400 120.385 119.950 0.058 0.000 2.171 247 F HA -0.103 4.424 4.527 0.000 0.000 0.300 247 F C 1.834 177.646 175.800 0.019 0.000 1.090 247 F CA 0.827 58.850 58.000 0.039 0.000 1.293 247 F CB -0.282 38.732 39.000 0.022 0.000 1.013 247 F HN -0.018 nan 8.300 nan 0.000 0.486 251 Q N 0.256 119.897 119.800 -0.266 0.000 2.436 251 Q HA 0.140 4.480 4.340 0.000 0.000 0.209 251 Q C 1.013 176.915 176.000 -0.162 0.000 0.965 251 Q CA 1.128 56.765 55.803 -0.278 0.000 0.910 251 Q CB 0.538 28.993 28.738 -0.472 0.000 0.980 251 Q HN 0.188 nan 8.270 nan 0.000 0.491 252 S N -0.658 114.967 115.700 -0.125 0.000 2.575 252 S HA 0.231 4.701 4.470 0.000 0.000 0.215 252 S C 1.058 175.623 174.600 -0.058 0.000 0.966 252 S CA 0.515 58.667 58.200 -0.080 0.000 0.911 252 S CB 0.534 63.695 63.200 -0.066 0.000 0.780 252 S HN 0.578 nan 8.310 nan 0.000 0.514 253 G N 1.320 110.085 108.800 -0.058 0.000 2.149 253 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 253 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 253 G C 0.315 175.199 174.900 -0.027 0.000 1.018 253 G CA 0.293 45.370 45.100 -0.038 0.000 0.728 253 G HN 0.440 nan 8.290 nan 0.000 0.508 254 S N -0.449 115.234 115.700 -0.028 0.000 2.651 254 S HA 0.417 4.887 4.470 0.000 0.000 0.246 254 S C 2.039 176.636 174.600 -0.005 0.000 1.039 254 S CA 0.688 58.878 58.200 -0.017 0.000 1.013 254 S CB 0.677 63.865 63.200 -0.020 0.000 0.861 254 S HN 1.048 nan 8.310 nan 0.000 0.485 255 G N 2.546 111.345 108.800 -0.000 0.000 2.448 255 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 255 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 255 G C 1.487 176.403 174.900 0.027 0.000 1.127 255 G CA 0.531 45.644 45.100 0.022 0.000 0.766 255 G HN 0.571 nan 8.290 nan 0.000 0.552 256 Q N -0.010 119.799 119.800 0.015 0.000 2.437 256 Q HA 0.052 4.392 4.340 0.000 0.000 0.210 256 Q C 1.023 177.030 176.000 0.011 0.000 0.972 256 Q CA 0.510 56.322 55.803 0.014 0.000 0.903 256 Q CB -0.157 28.585 28.738 0.007 0.000 0.967 256 Q HN 0.267 nan 8.270 nan 0.000 0.486 257 K N 1.828 122.232 120.400 0.006 0.000 2.138 257 K HA 0.120 4.440 4.320 0.000 0.000 0.251 257 K C -0.237 176.362 176.600 -0.001 0.000 1.015 257 K CA -0.156 56.130 56.287 -0.002 0.000 0.917 257 K CB 0.646 33.141 32.500 -0.009 0.000 1.021 257 K HN 0.071 nan 8.250 nan 0.000 0.485 258 Q N 1.590 121.381 119.800 -0.015 0.000 2.368 258 Q HA 0.085 4.426 4.340 0.000 0.000 0.237 258 Q C 0.894 176.865 176.000 -0.048 0.000 0.987 258 Q CA -0.594 55.193 55.803 -0.027 0.000 0.896 258 Q CB 0.606 29.321 28.738 -0.038 0.000 1.241 258 Q HN 0.367 nan 8.270 nan 0.000 0.485 259 L N 1.566 122.743 121.223 -0.076 0.000 2.081 259 L HA -0.160 4.180 4.340 0.000 0.000 0.212 259 L C 2.083 178.877 176.870 -0.126 0.000 1.080 259 L CA 2.265 57.026 54.840 -0.132 0.000 0.754 259 L CB -1.342 40.588 42.059 -0.214 0.000 0.893 259 L HN 0.951 nan 8.230 nan 0.000 0.433 260 G N -1.738 106.995 108.800 -0.111 0.000 2.559 260 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 260 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 260 G C 1.700 176.551 174.900 -0.082 0.000 1.126 260 G CA 0.758 45.797 45.100 -0.102 0.000 0.778 260 G HN 0.523 nan 8.290 nan 0.000 0.543 261 A N -0.046 122.734 122.820 -0.067 0.000 1.917 261 A HA 0.192 4.513 4.320 0.000 0.000 0.219 261 A C 1.612 179.162 177.584 -0.057 0.000 1.182 261 A CA 1.849 53.855 52.037 -0.052 0.000 0.633 261 A CB -0.648 18.329 19.000 -0.038 0.000 0.819 261 A HN 0.904 nan 8.150 nan 0.000 0.448 265 P HA 0.389 nan 4.420 nan 0.000 0.274 265 P C -0.380 176.995 177.300 0.124 0.000 1.231 265 P CA -0.444 62.643 63.100 -0.021 0.000 0.790 265 P CB 0.903 32.605 31.700 0.003 0.000 0.951 266 I N 1.336 121.997 120.570 0.151 0.000 2.509 266 I HA 0.223 4.393 4.170 0.000 0.000 0.293 266 I C -0.298 175.870 176.117 0.085 0.000 1.020 266 I CA -0.805 60.614 61.300 0.197 0.000 1.088 266 I CB 1.639 39.772 38.000 0.221 0.000 1.267 266 I HN 0.195 nan 8.210 nan 0.000 0.430 267 Q N 5.598 125.431 119.800 0.056 0.000 2.180 267 Q HA 0.501 4.841 4.340 0.000 0.000 0.241 267 Q C -0.671 175.327 176.000 -0.003 0.000 0.970 267 Q CA -0.634 55.173 55.803 0.006 0.000 0.919 267 Q CB 2.194 30.913 28.738 -0.031 0.000 1.222 267 Q HN 0.551 nan 8.270 nan 0.000 0.482 268 V N -1.909 117.993 119.914 -0.019 0.000 2.769 268 V HA 0.858 4.978 4.120 0.000 0.000 0.312 268 V C -0.057 176.023 176.094 -0.022 0.000 1.058 268 V CA -0.895 61.396 62.300 -0.014 0.000 0.952 268 V CB 1.619 33.435 31.823 -0.011 0.000 1.019 268 V HN 0.563 nan 8.190 nan 0.000 0.445 269 V N 1.754 121.661 119.914 -0.012 0.000 2.864 269 V HA 0.662 4.782 4.120 0.000 0.000 0.314 269 V C -0.233 175.855 176.094 -0.010 0.000 1.073 269 V CA -1.006 61.288 62.300 -0.009 0.000 0.956 269 V CB 1.671 33.497 31.823 0.004 0.000 1.023 269 V HN 0.961 nan 8.190 nan 0.000 0.435 270 L N 2.857 124.073 121.223 -0.012 0.000 2.371 270 L HA 0.392 4.732 4.340 0.000 0.000 0.272 270 L C 1.685 178.546 176.870 -0.015 0.000 1.124 270 L CA -0.018 54.811 54.840 -0.018 0.000 0.816 270 L CB 1.098 43.142 42.059 -0.026 0.000 1.129 270 L HN 1.031 nan 8.230 nan 0.000 0.448 271 N N 1.220 119.910 118.700 -0.017 0.000 2.381 271 N HA -0.212 4.529 4.740 0.000 0.000 0.182 271 N C 0.946 176.446 175.510 -0.016 0.000 1.025 271 N CA 1.178 54.220 53.050 -0.014 0.000 0.888 271 N CB -0.159 38.322 38.487 -0.009 0.000 0.965 271 N HN 0.799 nan 8.380 nan 0.000 0.438 272 N N -0.993 117.695 118.700 -0.021 0.000 2.280 272 N HA 0.005 4.745 4.740 0.000 0.000 0.192 272 N C -0.614 174.889 175.510 -0.012 0.000 1.109 272 N CA -0.140 52.899 53.050 -0.019 0.000 0.855 272 N CB 0.316 38.787 38.487 -0.026 0.000 0.974 272 N HN -0.078 nan 8.380 nan 0.000 0.482 273 T N 1.197 115.746 114.554 -0.008 0.000 2.870 273 T HA 0.387 4.737 4.350 0.000 0.000 0.300 273 T C 0.457 175.160 174.700 0.006 0.000 0.989 273 T CA -0.479 61.622 62.100 0.002 0.000 1.139 273 T CB 0.921 69.794 68.868 0.008 0.000 0.920 273 T HN 0.404 nan 8.240 nan 0.000 0.537 274 A N 3.272 126.099 122.820 0.011 0.000 2.511 274 A HA 0.212 4.532 4.320 0.000 0.000 0.242 274 A C 1.582 179.180 177.584 0.024 0.000 1.069 274 A CA -0.523 51.522 52.037 0.012 0.000 0.763 274 A CB -0.148 18.862 19.000 0.016 0.000 1.001 274 A HN 0.869 nan 8.150 nan 0.000 0.498 275 L N 3.743 124.972 121.223 0.009 0.000 2.051 275 L HA -0.117 4.223 4.340 0.000 0.000 0.214 275 L C -0.668 176.242 176.870 0.066 0.000 1.076 275 L CA 2.738 57.584 54.840 0.011 0.000 0.758 275 L CB -1.226 40.808 42.059 -0.041 0.000 0.890 275 L HN 0.569 nan 8.230 nan 0.000 0.433 276 P HA -0.216 nan 4.420 nan 0.000 0.215 276 P C 1.539 178.935 177.300 0.159 0.000 1.157 276 P CA 1.572 64.745 63.100 0.122 0.000 0.868 276 P CB -0.045 31.701 31.700 0.077 0.000 0.788 277 K N -0.148 120.312 120.400 0.100 0.000 2.057 277 K HA -0.097 4.223 4.320 0.000 0.000 0.206 277 K C 1.849 178.508 176.600 0.098 0.000 1.050 277 K CA 1.131 57.469 56.287 0.084 0.000 0.935 277 K CB -0.554 31.978 32.500 0.053 0.000 0.715 277 K HN -0.133 nan 8.250 nan 0.000 0.439 278 V N 1.187 121.163 119.914 0.104 0.000 2.287 278 V HA -0.253 3.867 4.120 0.000 0.000 0.248 278 V C 2.104 178.302 176.094 0.173 0.000 1.053 278 V CA 1.942 64.308 62.300 0.110 0.000 1.027 278 V CB -0.640 31.236 31.823 0.089 0.000 0.646 278 V HN 0.333 nan 8.190 nan 0.000 0.447 279 F N 1.561 121.535 119.950 0.040 0.000 2.069 279 F HA -0.214 4.313 4.527 0.000 0.000 0.298 279 F C 2.292 178.131 175.800 0.064 0.000 1.113 279 F CA 2.143 60.178 58.000 0.059 0.000 1.214 279 F CB -0.728 38.309 39.000 0.061 0.000 0.978 279 F HN 0.256 nan 8.300 nan 0.000 0.474 280 D N 0.080 120.508 120.400 0.047 0.000 2.133 280 D HA -0.191 4.449 4.640 0.000 0.000 0.192 280 D C 1.098 177.379 176.300 -0.032 0.000 1.001 280 D CA 1.075 55.046 54.000 -0.048 0.000 0.844 280 D CB -0.310 40.507 40.800 0.029 0.000 0.944 280 D HN 0.442 nan 8.370 nan 0.000 0.447 285 H N 1.468 120.517 119.070 -0.036 0.000 2.549 285 H HA 0.529 5.085 4.556 0.000 0.000 0.279 285 H C 0.586 175.907 175.328 -0.011 0.000 1.018 285 H CA -0.070 55.968 56.048 -0.016 0.000 1.175 285 H CB 0.192 29.951 29.762 -0.004 0.000 1.485 285 H HN 0.107 nan 8.280 nan 0.000 0.543 286 R N 0.492 121.017 120.500 0.042 0.000 3.422 286 R HA -0.153 4.187 4.340 0.000 0.000 0.267 286 R C -0.999 175.333 176.300 0.053 0.000 1.074 286 R CA 0.111 56.225 56.100 0.023 0.000 0.718 286 R CB -2.078 28.233 30.300 0.020 0.000 1.157 286 R HN 0.348 nan 8.270 nan 0.000 0.440 287 L N 0.260 121.520 121.223 0.061 0.000 2.350 287 L HA 0.124 4.464 4.340 0.000 0.000 0.275 287 L C 1.591 178.482 176.870 0.035 0.000 1.099 287 L CA -0.139 54.739 54.840 0.062 0.000 0.808 287 L CB 1.160 43.255 42.059 0.059 0.000 1.149 287 L HN 0.252 nan 8.230 nan 0.000 0.442 288 Q N 1.745 121.560 119.800 0.024 0.000 2.392 288 Q HA 0.234 4.574 4.340 0.000 0.000 0.219 288 Q C -0.637 175.337 176.000 -0.043 0.000 0.895 288 Q CA 0.262 56.062 55.803 -0.005 0.000 0.929 288 Q CB 0.918 29.653 28.738 -0.005 0.000 1.077 288 Q HN 0.399 nan 8.270 nan 0.000 0.532 289 L N -0.598 120.579 121.223 -0.076 0.000 2.424 289 L HA 0.768 5.108 4.340 0.000 0.000 0.258 289 L C -1.947 174.882 176.870 -0.069 0.000 0.995 289 L CA -0.681 54.080 54.840 -0.131 0.000 0.821 289 L CB 2.363 44.214 42.059 -0.346 0.000 1.383 289 L HN -0.068 nan 8.230 nan 0.000 0.410 290 A N 3.326 126.115 122.820 -0.050 0.000 2.577 290 A HA 0.631 4.952 4.320 0.000 0.000 0.297 290 A C -1.824 175.751 177.584 -0.016 0.000 1.060 290 A CA -0.577 51.448 52.037 -0.019 0.000 0.697 290 A CB 0.925 19.924 19.000 -0.002 0.000 1.281 290 A HN 0.600 nan 8.150 nan 0.000 0.402 291 L N 1.724 122.944 121.223 -0.005 0.000 2.397 291 L HA 0.433 4.773 4.340 0.000 0.000 0.271 291 L C -0.214 176.655 176.870 -0.001 0.000 1.148 291 L CA -0.649 54.191 54.840 -0.001 0.000 0.825 291 L CB 1.200 43.263 42.059 0.007 0.000 1.117 291 L HN 0.471 nan 8.230 nan 0.000 0.456 292 V N 3.822 123.735 119.914 -0.001 0.000 2.427 292 V HA 0.464 4.584 4.120 0.000 0.000 0.286 292 V C 0.137 176.233 176.094 0.002 0.000 1.034 292 V CA -0.571 61.729 62.300 -0.001 0.000 0.893 292 V CB 1.722 33.543 31.823 -0.003 0.000 0.982 292 V HN 0.571 nan 8.190 nan 0.000 0.452 293 V N 1.067 120.982 119.914 0.001 0.000 3.074 293 V HA 0.819 4.939 4.120 0.000 0.000 0.314 293 V C -0.563 175.534 176.094 0.004 0.000 1.117 293 V CA -0.860 61.445 62.300 0.008 0.000 1.014 293 V CB 2.116 33.944 31.823 0.008 0.000 1.057 293 V HN 0.835 nan 8.190 nan 0.000 0.438 294 D N 1.036 121.448 120.400 0.021 0.000 2.478 294 D HA 0.229 4.869 4.640 0.000 0.000 0.269 294 D C 0.904 177.173 176.300 -0.051 0.000 1.232 294 D CA -0.254 53.753 54.000 0.011 0.000 1.059 294 D CB 0.490 41.340 40.800 0.082 0.000 1.104 294 D HN 0.643 nan 8.370 nan 0.000 0.566 295 E N -0.634 119.456 120.200 -0.182 0.000 2.401 295 E HA -0.194 4.157 4.350 0.000 0.000 0.199 295 E C 0.927 177.250 176.600 -0.461 0.000 1.023 295 E CA 0.991 57.166 56.400 -0.375 0.000 0.859 295 E CB -0.546 28.807 29.700 -0.578 0.000 0.780 295 E HN 0.581 nan 8.360 nan 0.000 0.523 296 Y N -0.143 120.155 120.300 -0.003 0.000 2.458 296 Y HA 0.368 4.918 4.550 0.000 0.000 0.256 296 Y C 1.713 177.611 175.900 -0.004 0.000 1.159 296 Y CA 0.154 58.252 58.100 -0.004 0.000 1.261 296 Y CB 0.916 39.374 38.460 -0.004 0.000 1.119 296 Y HN 0.144 nan 8.280 nan 0.000 0.524 297 G N 0.728 109.583 108.800 0.091 0.000 2.159 297 G HA2 -0.274 3.686 3.960 0.000 0.000 0.227 297 G HA3 -0.274 3.686 3.960 0.000 0.000 0.227 297 G C 0.215 175.150 174.900 0.058 0.000 0.986 297 G CA 0.124 45.258 45.100 0.057 0.000 0.651 297 G HN 0.410 nan 8.290 nan 0.000 0.523 298 T N -0.900 113.702 114.554 0.079 0.000 2.817 298 T HA 0.600 4.950 4.350 0.000 0.000 0.293 298 T C 0.476 175.198 174.700 0.036 0.000 0.964 298 T CA -0.300 61.832 62.100 0.054 0.000 1.085 298 T CB 2.243 71.146 68.868 0.059 0.000 0.921 298 T HN 0.826 nan 8.240 nan 0.000 0.502 299 V N 5.709 125.636 119.914 0.021 0.000 2.485 299 V HA 0.073 4.193 4.120 0.000 0.000 0.287 299 V C 1.386 177.486 176.094 0.011 0.000 1.022 299 V CA 0.006 62.314 62.300 0.013 0.000 1.067 299 V CB -0.173 31.655 31.823 0.007 0.000 0.967 299 V HN 0.898 nan 8.190 nan 0.000 0.479 300 L N 4.106 125.335 121.223 0.011 0.000 2.354 300 L HA 0.484 4.824 4.340 0.000 0.000 0.212 300 L C 1.156 178.028 176.870 0.004 0.000 1.091 300 L CA 0.911 55.756 54.840 0.009 0.000 0.828 300 L CB -0.108 41.957 42.059 0.010 0.000 0.973 300 L HN 0.854 nan 8.230 nan 0.000 0.461 301 G N -0.264 108.538 108.800 0.003 0.000 2.325 301 G HA2 0.381 4.341 3.960 0.000 0.000 0.295 301 G HA3 0.381 4.341 3.960 0.000 0.000 0.295 301 G C -2.435 172.465 174.900 -0.001 0.000 1.274 301 G CA -0.582 44.519 45.100 0.002 0.000 0.857 301 G HN -0.173 nan 8.290 nan 0.000 0.499 302 L N 0.409 121.630 121.223 -0.002 0.000 2.376 302 L HA 0.849 5.189 4.340 0.000 0.000 0.275 302 L C -0.793 176.071 176.870 -0.011 0.000 0.987 302 L CA -0.908 53.925 54.840 -0.011 0.000 0.828 302 L CB 1.778 43.828 42.059 -0.014 0.000 1.249 302 L HN 0.807 nan 8.230 nan 0.000 0.409 303 V N 4.396 124.303 119.914 -0.012 0.000 2.628 303 V HA 0.780 4.900 4.120 0.000 0.000 0.306 303 V C -0.120 175.972 176.094 -0.004 0.000 1.045 303 V CA 0.208 62.505 62.300 -0.004 0.000 0.905 303 V CB 2.337 34.161 31.823 0.002 0.000 0.997 303 V HN 0.978 nan 8.190 nan 0.000 0.436 304 T N 3.559 118.118 114.554 0.008 0.000 2.925 304 T HA 0.392 4.742 4.350 0.000 0.000 0.285 304 T C 0.763 175.503 174.700 0.067 0.000 1.021 304 T CA -0.332 61.777 62.100 0.015 0.000 1.042 304 T CB 1.580 70.451 68.868 0.005 0.000 1.037 304 T HN 0.634 nan 8.240 nan 0.000 0.481 305 L N 1.040 122.314 121.223 0.085 0.000 2.141 305 L HA 0.099 4.440 4.340 0.000 0.000 0.209 305 L C 2.590 179.589 176.870 0.216 0.000 1.094 305 L CA 1.809 56.757 54.840 0.180 0.000 0.763 305 L CB -0.800 41.340 42.059 0.135 0.000 0.908 305 L HN 0.983 nan 8.230 nan 0.000 0.437 306 E N -0.655 119.615 120.200 0.117 0.000 2.085 306 E HA -0.260 4.090 4.350 0.000 0.000 0.194 306 E C 1.472 178.171 176.600 0.165 0.000 0.994 306 E CA 1.655 58.123 56.400 0.114 0.000 0.801 306 E CB 0.021 29.747 29.700 0.043 0.000 0.743 306 E HN 0.564 nan 8.360 nan 0.000 0.453 307 D N 0.068 120.537 120.400 0.115 0.000 2.149 307 D HA -0.077 4.564 4.640 0.000 0.000 0.201 307 D C 1.998 178.354 176.300 0.093 0.000 0.972 307 D CA 0.710 54.767 54.000 0.095 0.000 0.835 307 D CB -0.076 40.757 40.800 0.055 0.000 0.966 307 D HN 0.300 nan 8.370 nan 0.000 0.476 308 I N 0.116 120.739 120.570 0.089 0.000 2.202 308 I HA -0.217 3.953 4.170 0.000 0.000 0.242 308 I C 2.199 178.246 176.117 -0.117 0.000 1.091 308 I CA 0.565 61.872 61.300 0.011 0.000 1.368 308 I CB -0.227 37.824 38.000 0.085 0.000 1.058 308 I HN -0.102 nan 8.210 nan 0.000 0.410 309 F N 2.158 121.997 119.950 -0.185 0.000 2.043 309 F HA -0.338 4.189 4.527 0.000 0.000 0.297 309 F C 2.476 178.181 175.800 -0.159 0.000 1.121 309 F CA 2.293 60.135 58.000 -0.264 0.000 1.199 309 F CB -0.323 38.717 39.000 0.067 0.000 0.968 309 F HN -0.011 nan 8.300 nan 0.000 0.478 310 E N -0.897 119.381 120.200 0.130 0.000 2.136 310 E HA -0.352 3.998 4.350 0.000 0.000 0.202 310 E C 2.093 178.636 176.600 -0.094 0.000 1.019 310 E CA 2.069 58.492 56.400 0.037 0.000 0.819 310 E CB -0.361 29.401 29.700 0.104 0.000 0.739 310 E HN 0.673 nan 8.360 nan 0.000 0.458 311 H N -1.335 117.640 119.070 -0.160 0.000 2.363 311 H HA -0.034 4.522 4.556 0.000 0.000 0.301 311 H C 1.359 176.564 175.328 -0.205 0.000 1.074 311 H CA 1.655 57.612 56.048 -0.151 0.000 1.354 311 H CB 0.222 29.913 29.762 -0.118 0.000 1.397 311 H HN 0.149 nan 8.280 nan 0.000 0.516 312 L N -1.108 119.999 121.223 -0.193 0.000 2.640 312 L HA 0.328 4.668 4.340 0.000 0.000 0.230 312 L C 0.299 176.970 176.870 -0.331 0.000 1.123 312 L CA -0.031 54.664 54.840 -0.242 0.000 0.900 312 L CB 0.203 42.110 42.059 -0.254 0.000 1.146 312 L HN 0.127 nan 8.230 nan 0.000 0.484 313 V N 0.000 119.644 119.914 -0.450 0.000 2.409 313 V HA 0.000 4.120 4.120 0.000 0.000 0.244 313 V CA 0.000 62.010 62.300 -0.483 0.000 1.235 313 V CB 0.000 31.438 31.823 -0.642 0.000 1.184 313 V HN 0.000 nan 8.190 nan 0.000 0.556