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 1ox7_1_B DATA FIRST_RESID 198 DATA SEQUENCE GSSXVTGGXA SKWDQKGXDI AYEEAALGYK EGGVPIGGCL INNKDGSVLG DATA SEQUENCE RGHNXRFQKG SATLHGEIST LENCGRLEGK VYKDTTLYTT LSPCDXCTGA DATA SEQUENCE IIXYGIPRCV VGENVNFKSK GEKYLQTRGH EVVVVDDERC KKIXKQFIDE DATA SEQUENCE RPQDWFEDIG E 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 198 G C 0.000 174.920 174.900 0.034 0.000 0.946 198 G CA 0.000 45.131 45.100 0.051 0.000 0.502 199 S N -0.601 115.117 115.700 0.030 0.000 2.585 199 S HA 0.628 5.098 4.470 0.000 0.000 0.277 199 S C 1.094 175.704 174.600 0.017 0.000 1.241 199 S CA 0.564 58.776 58.200 0.021 0.000 1.041 199 S CB 0.678 63.888 63.200 0.017 0.000 0.987 199 S HN 1.773 nan 8.310 nan 0.000 0.512 203 T N 1.040 115.601 114.554 0.012 0.000 2.923 203 T HA 0.755 5.105 4.350 0.000 0.000 0.311 203 T C 0.251 174.960 174.700 0.014 0.000 1.183 203 T CA 0.275 62.382 62.100 0.012 0.000 1.020 203 T CB 1.550 70.424 68.868 0.009 0.000 1.165 203 T HN 2.245 nan 8.240 nan 0.000 0.482 204 G N 1.451 110.261 108.800 0.015 0.000 2.491 204 G HA2 0.474 4.434 3.960 0.000 0.000 0.238 204 G HA3 0.474 4.434 3.960 0.000 0.000 0.238 204 G C 0.696 175.607 174.900 0.017 0.000 1.277 204 G CA 0.072 45.183 45.100 0.018 0.000 0.851 204 G HN 0.950 nan 8.290 nan 0.000 0.573 208 S N -0.114 115.623 115.700 0.062 0.000 2.532 208 S HA 0.505 4.975 4.470 0.000 0.000 0.301 208 S C 1.058 175.642 174.600 -0.027 0.000 1.083 208 S CA 0.133 58.367 58.200 0.056 0.000 1.025 208 S CB 1.254 64.557 63.200 0.172 0.000 1.056 208 S HN 1.073 nan 8.310 nan 0.000 0.494 209 K N 1.619 121.892 120.400 -0.211 0.000 2.360 209 K HA -0.071 4.249 4.320 0.000 0.000 0.201 209 K C 0.494 176.812 176.600 -0.469 0.000 1.046 209 K CA 1.211 57.240 56.287 -0.430 0.000 0.945 209 K CB -0.238 31.845 32.500 -0.696 0.000 0.750 209 K HN 0.749 nan 8.250 nan 0.000 0.464 210 W N 1.653 122.994 121.300 0.068 0.000 3.278 210 W HA 0.151 4.811 4.660 0.000 0.000 0.308 210 W C 0.790 177.325 176.519 0.027 0.000 1.253 210 W CA -0.713 56.661 57.345 0.048 0.000 1.759 210 W CB 0.368 29.876 29.460 0.081 0.000 1.093 210 W HN 0.024 nan 8.180 nan 0.000 0.648 211 D N 0.419 120.965 120.400 0.244 0.000 2.144 211 D HA -0.222 4.418 4.640 0.000 0.000 0.199 211 D C 1.989 178.321 176.300 0.054 0.000 0.984 211 D CA 1.386 55.534 54.000 0.248 0.000 0.834 211 D CB -0.324 40.631 40.800 0.258 0.000 0.955 211 D HN 0.193 nan 8.370 nan 0.000 0.465 212 Q N 1.211 121.030 119.800 0.032 0.000 2.079 212 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 212 Q C 1.954 177.932 176.000 -0.036 0.000 0.974 212 Q CA 1.552 57.355 55.803 0.000 0.000 0.840 212 Q CB -0.077 28.662 28.738 0.000 0.000 0.898 212 Q HN 0.172 nan 8.270 nan 0.000 0.430 213 K N -0.628 119.763 120.400 -0.015 0.000 2.032 213 K HA -0.067 4.253 4.320 0.000 0.000 0.209 213 K C 0.910 177.392 176.600 -0.197 0.000 1.048 213 K CA 1.113 57.382 56.287 -0.030 0.000 0.927 213 K CB -0.744 31.817 32.500 0.102 0.000 0.712 213 K HN 0.311 nan 8.250 nan 0.000 0.441 217 I N 1.814 122.383 120.570 -0.000 0.000 2.252 217 I HA -0.138 4.032 4.170 0.000 0.000 0.245 217 I C 2.536 178.672 176.117 0.031 0.000 1.102 217 I CA 1.484 62.786 61.300 0.004 0.000 1.385 217 I CB -0.086 37.897 38.000 -0.028 0.000 1.064 217 I HN 0.014 nan 8.210 nan 0.000 0.414 218 A N 0.292 123.144 122.820 0.054 0.000 1.883 218 A HA -0.303 4.017 4.320 0.000 0.000 0.217 218 A C 2.315 179.947 177.584 0.080 0.000 1.186 218 A CA 1.728 53.823 52.037 0.096 0.000 0.624 218 A CB -1.150 17.945 19.000 0.157 0.000 0.822 218 A HN 0.551 nan 8.150 nan 0.000 0.444 219 Y N 0.333 120.639 120.300 0.009 0.000 2.181 219 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 219 Y C 2.375 178.263 175.900 -0.021 0.000 1.146 219 Y CA 2.208 60.302 58.100 -0.010 0.000 1.164 219 Y CB -0.182 38.269 38.460 -0.016 0.000 0.982 219 Y HN 0.512 nan 8.280 nan 0.000 0.515 220 E N -0.053 120.063 120.200 -0.140 0.000 2.118 220 E HA -0.241 4.110 4.350 0.000 0.000 0.195 220 E C 1.947 178.410 176.600 -0.228 0.000 0.992 220 E CA 1.483 57.764 56.400 -0.198 0.000 0.804 220 E CB -0.035 29.640 29.700 -0.042 0.000 0.741 220 E HN 0.502 nan 8.360 nan 0.000 0.458 221 E N 0.085 120.204 120.200 -0.135 0.000 2.106 221 E HA -0.151 4.199 4.350 0.000 0.000 0.192 221 E C 1.961 178.421 176.600 -0.233 0.000 0.984 221 E CA 0.977 57.319 56.400 -0.096 0.000 0.806 221 E CB -0.238 29.508 29.700 0.075 0.000 0.750 221 E HN 0.382 nan 8.360 nan 0.000 0.458 222 A N 1.422 124.106 122.820 -0.228 0.000 1.902 222 A HA -0.069 4.251 4.320 0.000 0.000 0.217 222 A C 2.399 179.788 177.584 -0.325 0.000 1.181 222 A CA 1.949 53.842 52.037 -0.241 0.000 0.623 222 A CB -0.493 18.385 19.000 -0.205 0.000 0.818 222 A HN 0.259 nan 8.150 nan 0.000 0.443 223 A N -0.651 121.876 122.820 -0.488 0.000 1.930 223 A HA 0.033 4.354 4.320 0.000 0.000 0.217 223 A C 2.097 179.554 177.584 -0.212 0.000 1.175 223 A CA 1.616 53.436 52.037 -0.361 0.000 0.627 223 A CB -0.525 18.173 19.000 -0.502 0.000 0.815 223 A HN 0.650 nan 8.150 nan 0.000 0.443 224 L N 0.165 121.205 121.223 -0.304 0.000 2.027 224 L HA 0.010 4.350 4.340 0.000 0.000 0.206 224 L C 2.364 179.003 176.870 -0.385 0.000 1.074 224 L CA 2.357 57.011 54.840 -0.310 0.000 0.745 224 L CB -1.154 40.693 42.059 -0.353 0.000 0.898 224 L HN 0.279 nan 8.230 nan 0.000 0.433 225 G N -1.773 106.658 108.800 -0.616 0.000 2.418 225 G HA2 -0.370 3.590 3.960 0.000 0.000 0.217 225 G HA3 -0.370 3.590 3.960 0.000 0.000 0.217 225 G C 1.654 176.506 174.900 -0.080 0.000 1.158 225 G CA 1.012 45.898 45.100 -0.357 0.000 0.771 225 G HN 0.552 nan 8.290 nan 0.000 0.545 226 Y N 2.165 122.342 120.300 -0.204 0.000 2.128 226 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 226 Y C 2.930 178.784 175.900 -0.077 0.000 1.154 226 Y CA 2.281 60.308 58.100 -0.122 0.000 1.149 226 Y CB 0.006 38.396 38.460 -0.117 0.000 0.976 226 Y HN 0.333 nan 8.280 nan 0.000 0.505 227 K N 0.245 120.600 120.400 -0.075 0.000 2.209 227 K HA -0.172 4.149 4.320 0.000 0.000 0.204 227 K C 1.281 177.809 176.600 -0.122 0.000 1.048 227 K CA 2.050 58.259 56.287 -0.131 0.000 0.940 227 K CB -0.326 32.134 32.500 -0.066 0.000 0.729 227 K HN 0.392 nan 8.250 nan 0.000 0.451 228 E N 0.069 120.218 120.200 -0.085 0.000 2.511 228 E HA 0.027 4.377 4.350 0.000 0.000 0.196 228 E C 0.590 177.172 176.600 -0.030 0.000 1.066 228 E CA 0.365 56.746 56.400 -0.032 0.000 0.871 228 E CB 0.141 29.859 29.700 0.029 0.000 0.863 228 E HN 0.667 nan 8.360 nan 0.000 0.520 229 G N 0.795 109.539 108.800 -0.094 0.000 2.141 229 G HA2 -0.218 3.743 3.960 0.000 0.000 0.231 229 G HA3 -0.218 3.743 3.960 0.000 0.000 0.231 229 G C 0.379 175.252 174.900 -0.044 0.000 0.984 229 G CA -0.213 44.826 45.100 -0.101 0.000 0.660 229 G HN 0.498 nan 8.290 nan 0.000 0.525 230 G N -1.278 107.536 108.800 0.023 0.000 2.753 230 G HA2 0.684 4.644 3.960 0.000 0.000 0.285 230 G HA3 0.684 4.644 3.960 0.000 0.000 0.285 230 G C 0.114 174.960 174.900 -0.090 0.000 1.344 230 G CA -0.079 45.085 45.100 0.106 0.000 1.050 230 G HN 0.897 nan 8.290 nan 0.000 0.532 231 V N 2.126 121.952 119.914 -0.146 0.000 2.521 231 V HA 0.189 4.310 4.120 0.000 0.000 0.286 231 V C -1.488 174.395 176.094 -0.353 0.000 1.034 231 V CA -0.772 61.145 62.300 -0.639 0.000 1.045 231 V CB 1.270 32.947 31.823 -0.243 0.000 0.974 231 V HN 0.582 nan 8.190 nan 0.000 0.480 232 P HA 0.321 nan 4.420 nan 0.000 0.230 232 P C -0.577 176.619 177.300 -0.173 0.000 1.791 232 P CA 0.263 63.233 63.100 -0.217 0.000 1.020 232 P CB -0.104 31.443 31.700 -0.255 0.000 1.977 233 I N 0.972 121.483 120.570 -0.098 0.000 2.447 233 I HA 0.572 4.742 4.170 0.000 0.000 0.287 233 I C 0.536 176.672 176.117 0.033 0.000 1.023 233 I CA -0.556 60.721 61.300 -0.038 0.000 1.083 233 I CB 2.494 40.469 38.000 -0.042 0.000 1.245 233 I HN 0.120 nan 8.210 nan 0.000 0.434 234 G N 3.161 111.988 108.800 0.044 0.000 2.658 234 G HA2 0.885 4.846 3.960 0.000 0.000 0.292 234 G HA3 0.885 4.846 3.960 0.000 0.000 0.292 234 G C -1.009 173.952 174.900 0.102 0.000 1.320 234 G CA -0.822 44.329 45.100 0.086 0.000 0.933 234 G HN 0.834 nan 8.290 nan 0.000 0.476 235 G N -2.080 106.789 108.800 0.115 0.000 2.550 235 G HA2 0.715 4.675 3.960 0.000 0.000 0.293 235 G HA3 0.715 4.675 3.960 0.000 0.000 0.293 235 G C -0.949 174.030 174.900 0.133 0.000 1.402 235 G CA 0.230 45.414 45.100 0.140 0.000 0.784 235 G HN 2.004 nan 8.290 nan 0.000 0.482 236 C N -1.490 117.916 119.300 0.176 0.000 3.307 236 C HA 0.836 5.296 4.460 0.000 0.000 0.333 236 C C -1.568 173.547 174.990 0.209 0.000 1.291 236 C CA -1.027 58.081 59.018 0.151 0.000 1.273 236 C CB 0.791 28.591 27.740 0.100 0.000 1.580 236 C HN 1.159 nan 8.230 nan 0.000 0.481 237 L N 2.142 123.450 121.223 0.141 0.000 2.325 237 L HA 0.847 5.187 4.340 0.000 0.000 0.281 237 L C -0.767 176.164 176.870 0.102 0.000 1.004 237 L CA -0.658 54.262 54.840 0.134 0.000 0.823 237 L CB 1.002 43.113 42.059 0.086 0.000 1.236 237 L HN 0.808 nan 8.230 nan 0.000 0.415 238 I N 4.038 124.696 120.570 0.147 0.000 2.569 238 I HA 0.330 4.501 4.170 0.000 0.000 0.296 238 I C -0.146 175.970 176.117 -0.002 0.000 1.028 238 I CA -0.710 60.624 61.300 0.056 0.000 1.082 238 I CB 2.113 40.194 38.000 0.135 0.000 1.264 238 I HN 0.640 nan 8.210 nan 0.000 0.429 239 N N 3.920 122.552 118.700 -0.113 0.000 2.420 239 N HA 0.095 4.836 4.740 0.000 0.000 0.262 239 N C 0.553 175.985 175.510 -0.129 0.000 1.144 239 N CA -0.115 52.870 53.050 -0.108 0.000 0.952 239 N CB 0.456 38.857 38.487 -0.143 0.000 1.081 239 N HN 0.572 nan 8.380 nan 0.000 0.480 240 N N 2.545 121.254 118.700 0.016 0.000 2.364 240 N HA -0.142 4.598 4.740 0.000 0.000 0.183 240 N C 0.967 176.608 175.510 0.219 0.000 1.022 240 N CA 0.843 53.987 53.050 0.157 0.000 0.883 240 N CB 0.232 38.821 38.487 0.170 0.000 0.965 240 N HN 0.574 nan 8.380 nan 0.000 0.438 241 K N 0.252 120.710 120.400 0.096 0.000 2.167 241 K HA -0.081 4.239 4.320 0.000 0.000 0.203 241 K C 0.403 177.093 176.600 0.150 0.000 1.052 241 K CA 1.284 57.647 56.287 0.127 0.000 0.956 241 K CB 0.184 32.718 32.500 0.057 0.000 0.735 241 K HN 0.373 nan 8.250 nan 0.000 0.451 242 D N -2.419 117.954 120.400 -0.045 0.000 2.538 242 D HA 0.079 4.719 4.640 0.000 0.000 0.241 242 D C 0.862 176.718 176.300 -0.740 0.000 1.297 242 D CA 0.425 54.355 54.000 -0.115 0.000 0.804 242 D CB 0.394 41.144 40.800 -0.083 0.000 1.122 242 D HN 0.144 nan 8.370 nan 0.000 0.519 243 G N 0.366 108.297 108.800 -1.449 0.000 2.168 243 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 243 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 243 G C 0.352 174.721 174.900 -0.884 0.000 0.977 243 G CA 0.395 44.202 45.100 -2.154 0.000 0.659 243 G HN 0.435 nan 8.290 nan 0.000 0.533 244 S N -0.521 114.862 115.700 -0.529 0.000 2.562 244 S HA 0.399 4.870 4.470 0.000 0.000 0.281 244 S C 0.681 175.150 174.600 -0.218 0.000 1.333 244 S CA -0.131 57.894 58.200 -0.292 0.000 1.052 244 S CB 1.845 64.924 63.200 -0.201 0.000 0.884 244 S HN 0.636 nan 8.310 nan 0.000 0.506 245 V N 5.497 125.320 119.914 -0.151 0.000 2.368 245 V HA 0.149 4.269 4.120 0.000 0.000 0.266 245 V C 1.105 177.154 176.094 -0.075 0.000 1.045 245 V CA -0.113 62.132 62.300 -0.093 0.000 0.899 245 V CB 0.677 32.459 31.823 -0.068 0.000 1.006 245 V HN 0.840 nan 8.190 nan 0.000 0.470 246 L N 3.983 125.167 121.223 -0.065 0.000 2.240 246 L HA 0.329 4.669 4.340 0.000 0.000 0.211 246 L C 1.121 177.960 176.870 -0.051 0.000 1.106 246 L CA 1.149 55.944 54.840 -0.075 0.000 0.793 246 L CB -0.037 41.964 42.059 -0.098 0.000 0.927 246 L HN 0.838 nan 8.230 nan 0.000 0.446 247 G N -0.233 108.554 108.800 -0.022 0.000 2.368 247 G HA2 0.469 4.429 3.960 0.000 0.000 0.293 247 G HA3 0.469 4.429 3.960 0.000 0.000 0.293 247 G C -1.711 173.201 174.900 0.019 0.000 1.467 247 G CA -0.812 44.284 45.100 -0.006 0.000 0.804 247 G HN 0.107 nan 8.290 nan 0.000 0.535 248 R N -0.752 119.761 120.500 0.023 0.000 2.739 248 R HA 0.898 5.238 4.340 0.000 0.000 0.271 248 R C -0.263 176.062 176.300 0.040 0.000 1.010 248 R CA -0.474 55.652 56.100 0.044 0.000 0.897 248 R CB 1.811 32.137 30.300 0.043 0.000 1.236 248 R HN 1.993 nan 8.270 nan 0.000 0.466 249 G N 0.656 109.493 108.800 0.062 0.000 2.495 249 G HA2 0.461 4.421 3.960 0.000 0.000 0.294 249 G HA3 0.461 4.421 3.960 0.000 0.000 0.294 249 G C -1.785 173.169 174.900 0.090 0.000 1.397 249 G CA -0.669 44.444 45.100 0.022 0.000 0.790 249 G HN 0.952 nan 8.290 nan 0.000 0.486 250 H N -0.785 118.295 119.070 0.018 0.000 2.977 250 H HA 0.551 5.107 4.556 0.000 0.000 0.350 250 H C -0.326 175.016 175.328 0.023 0.000 1.238 250 H CA -0.812 55.242 56.048 0.010 0.000 1.124 250 H CB 1.137 30.892 29.762 -0.012 0.000 1.866 250 H HN 0.580 nan 8.280 nan 0.000 0.550 254 F N 2.155 122.142 119.950 0.062 0.000 2.234 254 F HA 0.134 4.661 4.527 0.000 0.000 0.296 254 F C 2.184 178.011 175.800 0.045 0.000 1.089 254 F CA 1.168 59.205 58.000 0.061 0.000 1.343 254 F CB 0.023 39.072 39.000 0.081 0.000 1.040 254 F HN 0.102 nan 8.300 nan 0.000 0.498 255 Q N 0.415 120.323 119.800 0.181 0.000 2.124 255 Q HA -0.126 4.215 4.340 0.000 0.000 0.202 255 Q C 1.349 177.383 176.000 0.056 0.000 0.977 255 Q CA 1.522 57.394 55.803 0.114 0.000 0.850 255 Q CB -0.145 28.655 28.738 0.104 0.000 0.901 255 Q HN 0.295 nan 8.270 nan 0.000 0.429 256 K N -1.569 118.844 120.400 0.022 0.000 2.447 256 K HA 0.278 4.599 4.320 0.000 0.000 0.205 256 K C 0.082 176.666 176.600 -0.027 0.000 1.059 256 K CA 0.344 56.629 56.287 -0.003 0.000 1.065 256 K CB 1.311 33.803 32.500 -0.013 0.000 0.885 256 K HN 0.216 nan 8.250 nan 0.000 0.545 257 G N 2.324 111.093 108.800 -0.052 0.000 2.295 257 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 257 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 257 G C -0.223 174.623 174.900 -0.091 0.000 1.055 257 G CA 0.695 45.743 45.100 -0.086 0.000 0.922 257 G HN 0.272 nan 8.290 nan 0.000 0.503 258 S N -0.654 114.986 115.700 -0.101 0.000 2.442 258 S HA 0.726 5.196 4.470 0.000 0.000 0.297 258 S C 1.220 175.765 174.600 -0.092 0.000 1.131 258 S CA 0.566 58.719 58.200 -0.079 0.000 1.092 258 S CB 1.351 64.520 63.200 -0.052 0.000 0.998 258 S HN 1.504 nan 8.310 nan 0.000 0.478 259 A N 3.401 126.171 122.820 -0.084 0.000 2.238 259 A HA 0.175 4.495 4.320 0.000 0.000 0.210 259 A C 1.741 179.255 177.584 -0.117 0.000 1.179 259 A CA 0.952 52.934 52.037 -0.091 0.000 0.827 259 A CB -0.401 18.550 19.000 -0.081 0.000 0.856 259 A HN 0.945 nan 8.150 nan 0.000 0.488 260 T N -3.758 110.734 114.554 -0.103 0.000 2.959 260 T HA 0.308 4.659 4.350 0.000 0.000 0.254 260 T C 0.586 175.225 174.700 -0.100 0.000 1.003 260 T CA -0.119 61.898 62.100 -0.140 0.000 0.950 260 T CB -0.390 68.419 68.868 -0.098 0.000 1.090 260 T HN 0.119 nan 8.240 nan 0.000 0.503 261 L N 2.985 124.190 121.223 -0.031 0.000 2.533 261 L HA 0.304 4.644 4.340 0.000 0.000 0.239 261 L C 0.580 177.520 176.870 0.117 0.000 1.376 261 L CA -0.394 54.458 54.840 0.020 0.000 1.240 261 L CB -0.854 41.203 42.059 -0.004 0.000 1.487 261 L HN 0.390 nan 8.230 nan 0.000 0.419 262 H N -0.219 118.844 119.070 -0.010 0.000 2.745 262 H HA -0.015 4.541 4.556 0.000 0.000 0.373 262 H C 1.294 176.634 175.328 0.019 0.000 1.226 262 H CA -0.024 56.027 56.048 0.005 0.000 1.435 262 H CB 1.258 31.024 29.762 0.007 0.000 1.461 262 H HN 0.511 nan 8.280 nan 0.000 0.616 263 G N 1.394 110.264 108.800 0.118 0.000 2.469 263 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 263 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 263 G C 1.295 176.255 174.900 0.099 0.000 1.150 263 G CA 1.163 46.318 45.100 0.092 0.000 0.763 263 G HN 0.612 nan 8.290 nan 0.000 0.561 264 E N 0.138 120.410 120.200 0.121 0.000 2.072 264 E HA -0.032 4.318 4.350 0.000 0.000 0.191 264 E C 2.537 179.197 176.600 0.100 0.000 0.985 264 E CA 0.546 57.013 56.400 0.112 0.000 0.801 264 E CB -0.106 29.667 29.700 0.121 0.000 0.750 264 E HN 0.341 nan 8.360 nan 0.000 0.452 265 I N 0.448 121.080 120.570 0.104 0.000 2.252 265 I HA -0.184 3.987 4.170 0.000 0.000 0.245 265 I C 2.346 178.495 176.117 0.054 0.000 1.102 265 I CA 1.126 62.470 61.300 0.073 0.000 1.385 265 I CB -1.246 36.781 38.000 0.045 0.000 1.064 265 I HN 0.099 nan 8.210 nan 0.000 0.414 266 S N 0.309 116.035 115.700 0.044 0.000 2.368 266 S HA -0.171 4.299 4.470 0.000 0.000 0.225 266 S C 2.104 176.710 174.600 0.009 0.000 1.030 266 S CA 2.153 60.355 58.200 0.004 0.000 0.999 266 S CB -0.211 62.967 63.200 -0.036 0.000 0.844 266 S HN 0.467 nan 8.310 nan 0.000 0.459 267 T N 2.788 117.363 114.554 0.035 0.000 2.684 267 T HA -0.023 4.327 4.350 0.000 0.000 0.267 267 T C 1.716 176.443 174.700 0.045 0.000 1.036 267 T CA 1.597 63.724 62.100 0.045 0.000 1.148 267 T CB -0.426 68.487 68.868 0.074 0.000 0.863 267 T HN 0.335 nan 8.240 nan 0.000 0.436 268 L N 0.521 121.779 121.223 0.059 0.000 2.093 268 L HA -0.076 4.264 4.340 0.000 0.000 0.208 268 L C 2.767 179.662 176.870 0.043 0.000 1.085 268 L CA 1.221 56.097 54.840 0.061 0.000 0.755 268 L CB -0.469 41.640 42.059 0.084 0.000 0.904 268 L HN 0.219 nan 8.230 nan 0.000 0.435 269 E N 0.917 121.140 120.200 0.039 0.000 2.110 269 E HA -0.214 4.136 4.350 0.000 0.000 0.193 269 E C 1.752 178.357 176.600 0.009 0.000 0.988 269 E CA 1.570 57.986 56.400 0.026 0.000 0.804 269 E CB -0.134 29.575 29.700 0.015 0.000 0.745 269 E HN 0.464 nan 8.360 nan 0.000 0.458 270 N N -1.172 117.528 118.700 0.001 0.000 2.459 270 N HA -0.099 4.641 4.740 0.000 0.000 0.181 270 N C 1.142 176.645 175.510 -0.012 0.000 1.046 270 N CA 0.652 53.697 53.050 -0.009 0.000 0.904 270 N CB -0.033 38.446 38.487 -0.013 0.000 0.964 270 N HN 0.237 nan 8.380 nan 0.000 0.444 271 C N 0.629 119.923 119.300 -0.011 0.000 2.481 271 C HA 0.185 4.645 4.460 0.000 0.000 0.275 271 C C 1.522 176.484 174.990 -0.048 0.000 1.419 271 C CA 0.253 59.249 59.018 -0.036 0.000 1.773 271 C CB -1.549 26.165 27.740 -0.043 0.000 1.862 271 C HN 0.631 nan 8.230 nan 0.000 0.530 272 G N 0.283 109.069 108.800 -0.023 0.000 2.782 272 G HA2 -0.187 3.773 3.960 0.000 0.000 0.228 272 G HA3 -0.187 3.773 3.960 0.000 0.000 0.228 272 G C -0.543 174.349 174.900 -0.014 0.000 1.372 272 G CA -0.838 44.252 45.100 -0.017 0.000 0.862 272 G HN 0.523 nan 8.290 nan 0.000 0.547 273 R N -0.761 119.740 120.500 0.001 0.000 2.489 273 R HA 0.475 4.815 4.340 0.000 0.000 0.287 273 R C 0.214 176.502 176.300 -0.021 0.000 1.053 273 R CA 0.290 56.403 56.100 0.022 0.000 1.036 273 R CB 0.125 30.443 30.300 0.030 0.000 0.966 273 R HN 0.450 nan 8.270 nan 0.000 0.432 274 L N 1.938 123.152 121.223 -0.014 0.000 2.434 274 L HA 0.326 4.666 4.340 0.000 0.000 0.260 274 L C -0.077 176.792 176.870 -0.001 0.000 0.983 274 L CA -0.927 53.846 54.840 -0.113 0.000 0.820 274 L CB 2.510 44.312 42.059 -0.427 0.000 1.361 274 L HN 0.539 nan 8.230 nan 0.000 0.410 275 E N 0.748 120.934 120.200 -0.025 0.000 2.398 275 E HA 0.042 4.392 4.350 0.000 0.000 0.263 275 E C 0.846 177.513 176.600 0.110 0.000 1.046 275 E CA 0.379 56.809 56.400 0.049 0.000 0.908 275 E CB 1.176 30.886 29.700 0.017 0.000 0.963 275 E HN 0.845 nan 8.360 nan 0.000 0.431 276 G N 3.208 112.133 108.800 0.210 0.000 2.469 276 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 276 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 276 G C 1.356 176.407 174.900 0.252 0.000 1.136 276 G CA 1.371 46.665 45.100 0.324 0.000 0.759 276 G HN 0.621 nan 8.290 nan 0.000 0.562 277 K N 0.205 120.674 120.400 0.116 0.000 2.280 277 K HA 0.044 4.364 4.320 0.000 0.000 0.202 277 K C 2.058 178.670 176.600 0.019 0.000 1.047 277 K CA 1.234 57.561 56.287 0.067 0.000 0.942 277 K CB -0.379 32.140 32.500 0.032 0.000 0.739 277 K HN 0.204 nan 8.250 nan 0.000 0.457 278 V N 0.961 120.833 119.914 -0.070 0.000 2.626 278 V HA -0.197 3.923 4.120 0.000 0.000 0.252 278 V C 1.511 177.473 176.094 -0.221 0.000 1.067 278 V CA 1.316 63.497 62.300 -0.199 0.000 1.081 278 V CB -0.819 30.796 31.823 -0.347 0.000 0.686 278 V HN 0.277 nan 8.190 nan 0.000 0.468 279 Y N -0.162 120.128 120.300 -0.018 0.000 2.561 279 Y HA 0.086 4.636 4.550 0.000 0.000 0.291 279 Y C 1.390 177.302 175.900 0.019 0.000 1.141 279 Y CA -0.153 57.942 58.100 -0.008 0.000 1.303 279 Y CB -0.310 38.161 38.460 0.019 0.000 1.015 279 Y HN 0.135 nan 8.280 nan 0.000 0.547 280 K N 0.968 121.453 120.400 0.143 0.000 2.355 280 K HA -0.025 4.296 4.320 0.000 0.000 0.270 280 K C 0.329 176.964 176.600 0.059 0.000 1.003 280 K CA 0.331 56.672 56.287 0.091 0.000 0.957 280 K CB -0.035 32.502 32.500 0.063 0.000 0.939 280 K HN 0.003 nan 8.250 nan 0.000 0.482 281 D N 0.671 121.103 120.400 0.053 0.000 2.686 281 D HA -0.173 4.467 4.640 0.000 0.000 0.235 281 D C -0.923 175.408 176.300 0.052 0.000 1.160 281 D CA 1.323 55.352 54.000 0.048 0.000 0.645 281 D CB -0.751 40.074 40.800 0.041 0.000 1.039 281 D HN 0.651 nan 8.370 nan 0.000 0.423 282 T N -3.345 111.248 114.554 0.064 0.000 2.926 282 T HA 0.786 5.137 4.350 0.000 0.000 0.289 282 T C 0.007 174.741 174.700 0.057 0.000 1.054 282 T CA -0.723 61.414 62.100 0.061 0.000 1.015 282 T CB 2.300 71.210 68.868 0.070 0.000 1.167 282 T HN -0.063 nan 8.240 nan 0.000 0.526 283 T N 1.834 116.412 114.554 0.040 0.000 2.841 283 T HA 0.538 4.889 4.350 0.000 0.000 0.285 283 T C -1.160 173.468 174.700 -0.120 0.000 0.991 283 T CA -0.575 61.472 62.100 -0.088 0.000 0.966 283 T CB 1.239 69.966 68.868 -0.235 0.000 0.962 283 T HN 0.668 nan 8.240 nan 0.000 0.438 284 L N 4.614 125.760 121.223 -0.129 0.000 2.257 284 L HA 0.524 4.864 4.340 0.000 0.000 0.290 284 L C -1.411 175.356 176.870 -0.172 0.000 1.044 284 L CA -0.402 54.412 54.840 -0.043 0.000 0.810 284 L CB -0.013 42.062 42.059 0.027 0.000 1.193 284 L HN 0.578 nan 8.230 nan 0.000 0.425 285 Y N 3.293 123.641 120.300 0.080 0.000 2.320 285 Y HA 0.560 5.111 4.550 0.001 0.000 0.334 285 Y C 0.682 176.630 175.900 0.081 0.000 1.055 285 Y CA -0.153 57.996 58.100 0.082 0.000 1.143 285 Y CB 1.741 40.250 38.460 0.082 0.000 1.193 285 Y HN 0.607 nan 8.280 nan 0.000 0.477 286 T N 0.513 115.179 114.554 0.187 0.000 2.912 286 T HA 0.204 4.554 4.350 0.000 0.000 0.299 286 T C 0.840 175.629 174.700 0.149 0.000 1.052 286 T CA -0.280 61.912 62.100 0.152 0.000 0.996 286 T CB 0.957 69.897 68.868 0.120 0.000 1.070 286 T HN 0.768 nan 8.240 nan 0.000 0.465 287 T N 2.557 117.190 114.554 0.131 0.000 3.035 287 T HA 0.172 4.522 4.350 0.000 0.000 0.268 287 T C 0.496 175.258 174.700 0.102 0.000 1.109 287 T CA 0.414 62.587 62.100 0.121 0.000 1.119 287 T CB -0.162 68.770 68.868 0.107 0.000 0.900 287 T HN 0.347 nan 8.240 nan 0.000 0.503 288 L N 0.512 121.801 121.223 0.111 0.000 2.422 288 L HA 0.630 4.971 4.340 0.000 0.000 0.264 288 L C -0.225 176.764 176.870 0.199 0.000 0.984 288 L CA -0.771 54.156 54.840 0.144 0.000 0.819 288 L CB 2.269 44.402 42.059 0.124 0.000 1.330 288 L HN 0.031 nan 8.230 nan 0.000 0.410 289 S N 5.162 121.004 115.700 0.236 0.000 2.575 289 S HA 0.213 4.683 4.470 0.000 0.000 0.295 289 S C -2.271 172.529 174.600 0.333 0.000 1.267 289 S CA -0.662 57.671 58.200 0.222 0.000 1.074 289 S CB 0.074 63.368 63.200 0.156 0.000 0.829 289 S HN 0.494 nan 8.310 nan 0.000 0.497 290 P HA 0.135 nan 4.420 nan 0.000 0.268 290 P C 0.531 178.046 177.300 0.359 0.000 1.205 290 P CA -0.557 62.706 63.100 0.271 0.000 0.771 290 P CB -0.057 31.741 31.700 0.164 0.000 0.858 291 C N 2.645 122.196 119.300 0.420 0.000 2.640 291 C HA 0.303 4.763 4.460 0.000 0.000 0.330 291 C C 0.832 175.958 174.990 0.226 0.000 1.416 291 C CA -0.583 58.690 59.018 0.425 0.000 2.396 291 C CB -0.476 27.500 27.740 0.394 0.000 2.330 291 C HN 0.527 nan 8.230 nan 0.000 0.704 295 T N 1.183 115.784 114.554 0.078 0.000 2.708 295 T HA -0.048 4.303 4.350 0.000 0.000 0.266 295 T C 1.888 176.593 174.700 0.008 0.000 1.037 295 T CA 2.292 64.418 62.100 0.044 0.000 1.146 295 T CB -0.567 68.362 68.868 0.102 0.000 0.865 295 T HN 0.701 nan 8.240 nan 0.000 0.435 296 G N 0.933 109.756 108.800 0.039 0.000 2.442 296 G HA2 -0.062 3.898 3.960 0.000 0.000 0.219 296 G HA3 -0.062 3.898 3.960 0.000 0.000 0.219 296 G C 1.792 176.670 174.900 -0.037 0.000 1.141 296 G CA 0.957 46.067 45.100 0.016 0.000 0.763 296 G HN 0.584 nan 8.290 nan 0.000 0.554 297 A N 0.791 123.598 122.820 -0.022 0.000 1.898 297 A HA 0.065 4.385 4.320 0.000 0.000 0.216 297 A C 2.388 179.970 177.584 -0.003 0.000 1.181 297 A CA 1.238 53.264 52.037 -0.018 0.000 0.620 297 A CB -0.347 18.682 19.000 0.048 0.000 0.819 297 A HN 0.366 nan 8.150 nan 0.000 0.442 298 I N -0.047 120.512 120.570 -0.018 0.000 2.163 298 I HA -0.190 3.981 4.170 0.000 0.000 0.243 298 I C 1.199 177.264 176.117 -0.088 0.000 1.085 298 I CA 0.656 61.930 61.300 -0.043 0.000 1.347 298 I CB -0.358 37.574 38.000 -0.114 0.000 1.044 298 I HN 0.277 nan 8.210 nan 0.000 0.408 302 G N 1.721 110.598 108.800 0.129 0.000 2.176 302 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 302 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 302 G C 0.038 175.056 174.900 0.196 0.000 1.024 302 G CA 0.292 45.492 45.100 0.167 0.000 0.755 302 G HN 0.327 nan 8.290 nan 0.000 0.507 303 I N 1.729 122.439 120.570 0.233 0.000 2.494 303 I HA 0.110 4.280 4.170 0.000 0.000 0.289 303 I C 0.066 176.337 176.117 0.256 0.000 1.106 303 I CA -1.669 59.758 61.300 0.211 0.000 1.369 303 I CB 1.111 39.214 38.000 0.170 0.000 1.410 303 I HN 0.011 nan 8.210 nan 0.000 0.523 304 P HA -0.119 nan 4.420 nan 0.000 0.223 304 P C 0.331 177.694 177.300 0.106 0.000 1.151 304 P CA 1.023 64.154 63.100 0.051 0.000 0.787 304 P CB 0.405 32.098 31.700 -0.011 0.000 0.788 305 R N -1.090 119.469 120.500 0.099 0.000 2.673 305 R HA 0.554 4.894 4.340 0.000 0.000 0.281 305 R C -1.976 174.317 176.300 -0.013 0.000 0.991 305 R CA -0.652 55.473 56.100 0.042 0.000 0.896 305 R CB 1.841 32.145 30.300 0.006 0.000 1.201 305 R HN -0.061 nan 8.270 nan 0.000 0.457 306 C N 4.619 123.900 119.300 -0.031 0.000 2.397 306 C HA 0.644 5.104 4.460 0.000 0.000 0.325 306 C C -1.059 173.873 174.990 -0.097 0.000 1.201 306 C CA -0.349 58.624 59.018 -0.075 0.000 1.377 306 C CB 1.032 28.761 27.740 -0.019 0.000 2.038 306 C HN 0.586 nan 8.230 nan 0.000 0.457 307 V N 6.961 126.758 119.914 -0.196 0.000 2.370 307 V HA 0.479 4.599 4.120 0.000 0.000 0.283 307 V C -0.100 176.007 176.094 0.021 0.000 1.023 307 V CA -0.333 61.909 62.300 -0.096 0.000 0.857 307 V CB 1.638 33.370 31.823 -0.152 0.000 0.985 307 V HN 0.725 nan 8.190 nan 0.000 0.443 308 V N 4.522 124.473 119.914 0.061 0.000 2.398 308 V HA 0.419 4.539 4.120 0.000 0.000 0.286 308 V C 1.364 177.518 176.094 0.100 0.000 1.026 308 V CA 0.396 62.749 62.300 0.088 0.000 0.868 308 V CB 1.316 33.185 31.823 0.076 0.000 0.982 308 V HN 0.938 nan 8.190 nan 0.000 0.443 309 G N 4.473 113.341 108.800 0.113 0.000 2.421 309 G HA2 -0.029 3.931 3.960 0.000 0.000 0.216 309 G HA3 -0.029 3.931 3.960 0.000 0.000 0.216 309 G C 0.331 175.272 174.900 0.068 0.000 1.171 309 G CA 1.313 46.470 45.100 0.096 0.000 0.775 309 G HN 0.859 nan 8.290 nan 0.000 0.543 310 E N -1.785 118.459 120.200 0.074 0.000 2.401 310 E HA 0.407 4.757 4.350 0.000 0.000 0.280 310 E C -0.984 175.665 176.600 0.082 0.000 1.039 310 E CA -0.890 55.546 56.400 0.060 0.000 0.814 310 E CB 0.609 30.333 29.700 0.040 0.000 1.275 310 E HN 0.094 nan 8.360 nan 0.000 0.448 311 N N 0.576 119.316 118.700 0.067 0.000 2.377 311 N HA 0.134 4.875 4.740 0.000 0.000 0.259 311 N C -0.232 175.312 175.510 0.057 0.000 1.332 311 N CA -0.207 52.886 53.050 0.073 0.000 0.877 311 N CB 0.541 39.055 38.487 0.044 0.000 1.299 311 N HN 0.253 nan 8.380 nan 0.000 0.501 312 V N 0.604 120.553 119.914 0.057 0.000 2.500 312 V HA 0.017 4.137 4.120 0.000 0.000 0.243 312 V C 1.483 177.619 176.094 0.070 0.000 1.039 312 V CA 1.414 63.742 62.300 0.047 0.000 1.053 312 V CB -0.620 31.219 31.823 0.028 0.000 0.695 312 V HN 0.338 nan 8.190 nan 0.000 0.463 313 N N -1.158 117.592 118.700 0.083 0.000 2.446 313 N HA 0.119 4.859 4.740 0.000 0.000 0.179 313 N C -0.163 175.514 175.510 0.278 0.000 1.054 313 N CA 0.513 53.620 53.050 0.096 0.000 0.905 313 N CB 0.417 38.887 38.487 -0.028 0.000 0.973 313 N HN 0.481 nan 8.380 nan 0.000 0.448 314 F N 0.026 120.046 119.950 0.117 0.000 2.690 314 F HA 0.381 4.908 4.527 0.000 0.000 0.311 314 F C -1.895 173.995 175.800 0.151 0.000 1.111 314 F CA -0.997 57.132 58.000 0.215 0.000 1.003 314 F CB 1.232 40.467 39.000 0.392 0.000 1.283 314 F HN -0.406 nan 8.300 nan 0.000 0.442 315 K N 3.620 123.546 120.400 -0.790 0.000 2.557 315 K HA 0.613 4.934 4.320 0.000 0.000 0.257 315 K C -1.571 174.550 176.600 -0.798 0.000 0.933 315 K CA -0.463 55.475 56.287 -0.581 0.000 0.820 315 K CB 2.009 34.382 32.500 -0.211 0.000 1.330 315 K HN 0.820 nan 8.250 nan 0.000 0.432 316 S N 1.857 117.252 115.700 -0.508 0.000 2.798 316 S HA 0.398 4.868 4.470 0.000 0.000 0.312 316 S C 0.604 175.136 174.600 -0.113 0.000 1.122 316 S CA -0.768 57.264 58.200 -0.280 0.000 0.949 316 S CB 1.459 64.621 63.200 -0.063 0.000 1.235 316 S HN 0.673 nan 8.310 nan 0.000 0.552 317 K N -0.056 120.307 120.400 -0.062 0.000 2.442 317 K HA 0.036 4.356 4.320 0.000 0.000 0.198 317 K C 1.949 178.569 176.600 0.034 0.000 1.042 317 K CA 0.841 57.112 56.287 -0.028 0.000 0.958 317 K CB -0.748 31.718 32.500 -0.056 0.000 0.766 317 K HN 0.765 nan 8.250 nan 0.000 0.474 318 G N 1.352 110.183 108.800 0.051 0.000 2.422 318 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 318 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 318 G C 1.272 176.239 174.900 0.111 0.000 1.146 318 G CA 0.538 45.712 45.100 0.122 0.000 0.769 318 G HN 0.364 nan 8.290 nan 0.000 0.547 319 E N 0.117 120.356 120.200 0.065 0.000 2.058 319 E HA -0.182 4.168 4.350 0.000 0.000 0.194 319 E C 2.310 178.945 176.600 0.058 0.000 0.997 319 E CA 1.085 57.516 56.400 0.052 0.000 0.801 319 E CB 0.064 29.782 29.700 0.030 0.000 0.746 319 E HN 0.139 nan 8.360 nan 0.000 0.450 320 K N -0.184 120.256 120.400 0.067 0.000 2.167 320 K HA -0.122 4.198 4.320 0.000 0.000 0.203 320 K C 1.962 178.633 176.600 0.118 0.000 1.052 320 K CA 0.686 57.017 56.287 0.074 0.000 0.956 320 K CB -0.633 31.904 32.500 0.063 0.000 0.735 320 K HN 0.271 nan 8.250 nan 0.000 0.451 321 Y N 2.058 122.359 120.300 0.001 0.000 2.274 321 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 321 Y C 1.944 177.850 175.900 0.011 0.000 1.145 321 Y CA 1.010 59.112 58.100 0.003 0.000 1.203 321 Y CB -0.371 38.085 38.460 -0.007 0.000 0.984 321 Y HN -0.089 nan 8.280 nan 0.000 0.533 322 L N -0.322 120.890 121.223 -0.019 0.000 2.042 322 L HA -0.319 4.021 4.340 0.000 0.000 0.210 322 L C 2.494 179.362 176.870 -0.003 0.000 1.076 322 L CA 1.911 56.690 54.840 -0.101 0.000 0.749 322 L CB -0.580 41.445 42.059 -0.058 0.000 0.893 322 L HN 0.283 nan 8.230 nan 0.000 0.432 323 Q N -1.013 118.796 119.800 0.015 0.000 2.079 323 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 323 Q C 2.158 178.154 176.000 -0.007 0.000 0.974 323 Q CA 1.907 57.724 55.803 0.023 0.000 0.840 323 Q CB -0.271 28.483 28.738 0.026 0.000 0.898 323 Q HN 0.459 nan 8.270 nan 0.000 0.430 324 T N 0.830 115.364 114.554 -0.032 0.000 2.759 324 T HA -0.100 4.250 4.350 0.000 0.000 0.269 324 T C 1.487 176.121 174.700 -0.110 0.000 1.042 324 T CA 0.968 63.038 62.100 -0.049 0.000 1.140 324 T CB -0.011 68.853 68.868 -0.007 0.000 0.864 324 T HN 0.111 nan 8.240 nan 0.000 0.455 325 R N 0.413 120.799 120.500 -0.190 0.000 2.320 325 R HA 0.256 4.597 4.340 0.000 0.000 0.211 325 R C 1.585 177.876 176.300 -0.015 0.000 0.931 325 R CA 0.474 56.487 56.100 -0.145 0.000 1.071 325 R CB -0.284 29.846 30.300 -0.282 0.000 1.025 325 R HN 0.546 nan 8.270 nan 0.000 0.495 326 G N 0.929 109.714 108.800 -0.024 0.000 2.134 326 G HA2 -0.202 3.758 3.960 0.000 0.000 0.209 326 G HA3 -0.202 3.758 3.960 0.000 0.000 0.209 326 G C -0.137 174.641 174.900 -0.202 0.000 0.993 326 G CA -0.313 44.724 45.100 -0.107 0.000 0.669 326 G HN 0.431 nan 8.290 nan 0.000 0.519 327 H N 0.335 119.369 119.070 -0.059 0.000 2.499 327 H HA 0.453 5.009 4.556 0.000 0.000 0.340 327 H C -0.192 175.120 175.328 -0.027 0.000 1.148 327 H CA -0.486 55.539 56.048 -0.039 0.000 1.215 327 H CB 1.474 31.211 29.762 -0.042 0.000 1.529 327 H HN 0.351 nan 8.280 nan 0.000 0.510 328 E N 1.472 121.724 120.200 0.086 0.000 2.266 328 E HA 0.354 4.704 4.350 0.000 0.000 0.277 328 E C -0.829 175.801 176.600 0.050 0.000 1.018 328 E CA -0.636 55.793 56.400 0.048 0.000 0.840 328 E CB 1.874 31.590 29.700 0.026 0.000 1.082 328 E HN 0.158 nan 8.360 nan 0.000 0.395 329 V N 3.307 123.243 119.914 0.036 0.000 2.588 329 V HA 0.346 4.466 4.120 0.000 0.000 0.304 329 V C -0.597 175.511 176.094 0.023 0.000 1.042 329 V CA -0.798 61.519 62.300 0.027 0.000 0.877 329 V CB 2.026 33.868 31.823 0.032 0.000 0.996 329 V HN 0.376 nan 8.190 nan 0.000 0.425 330 V N 4.960 124.886 119.914 0.020 0.000 2.531 330 V HA 0.493 4.613 4.120 0.000 0.000 0.301 330 V C -0.465 175.652 176.094 0.038 0.000 1.034 330 V CA -0.638 61.679 62.300 0.029 0.000 0.865 330 V CB 2.166 34.009 31.823 0.033 0.000 0.995 330 V HN 0.597 nan 8.190 nan 0.000 0.424 331 V N 5.776 125.714 119.914 0.039 0.000 2.347 331 V HA 0.224 4.344 4.120 0.000 0.000 0.280 331 V C 0.825 176.946 176.094 0.044 0.000 1.021 331 V CA -0.057 62.270 62.300 0.045 0.000 0.847 331 V CB 1.625 33.471 31.823 0.038 0.000 0.990 331 V HN 0.817 nan 8.190 nan 0.000 0.444 332 V N 0.591 120.537 119.914 0.054 0.000 3.506 332 V HA 0.211 4.331 4.120 0.000 0.000 0.263 332 V C 0.883 176.994 176.094 0.029 0.000 1.203 332 V CA 0.727 63.054 62.300 0.046 0.000 1.133 332 V CB -0.758 31.103 31.823 0.063 0.000 0.802 332 V HN 0.969 nan 8.190 nan 0.000 0.459 333 D N 1.416 121.833 120.400 0.028 0.000 2.705 333 D HA -0.216 4.425 4.640 0.000 0.000 0.240 333 D C -0.083 176.216 176.300 -0.001 0.000 1.137 333 D CA 1.025 55.034 54.000 0.015 0.000 0.677 333 D CB -1.615 39.191 40.800 0.010 0.000 1.049 333 D HN 0.782 nan 8.370 nan 0.000 0.427 334 D N 0.639 121.038 120.400 -0.002 0.000 2.358 334 D HA -0.031 4.610 4.640 0.000 0.000 0.258 334 D C 1.213 177.475 176.300 -0.062 0.000 1.223 334 D CA -0.065 53.913 54.000 -0.036 0.000 0.886 334 D CB 0.816 41.599 40.800 -0.028 0.000 1.120 334 D HN 0.254 nan 8.370 nan 0.000 0.482 335 E N 3.912 124.062 120.200 -0.083 0.000 2.150 335 E HA -0.156 4.195 4.350 0.000 0.000 0.193 335 E C 1.866 178.388 176.600 -0.129 0.000 0.985 335 E CA 0.768 57.116 56.400 -0.087 0.000 0.814 335 E CB 0.092 29.745 29.700 -0.078 0.000 0.752 335 E HN 0.583 nan 8.360 nan 0.000 0.466 336 R N 0.058 120.418 120.500 -0.233 0.000 2.075 336 R HA -0.062 4.278 4.340 0.000 0.000 0.232 336 R C 2.619 178.808 176.300 -0.184 0.000 1.126 336 R CA 1.481 57.355 56.100 -0.377 0.000 0.963 336 R CB -0.549 29.164 30.300 -0.979 0.000 0.858 336 R HN 0.162 nan 8.270 nan 0.000 0.435 337 C N 1.012 120.247 119.300 -0.108 0.000 2.432 337 C HA -0.056 4.404 4.460 0.000 0.000 0.277 337 C C 2.389 177.376 174.990 -0.004 0.000 1.249 337 C CA 0.641 59.691 59.018 0.054 0.000 1.725 337 C CB -0.574 27.206 27.740 0.066 0.000 2.028 337 C HN 0.462 nan 8.230 nan 0.000 0.477 338 K N 0.963 121.345 120.400 -0.030 0.000 2.063 338 K HA -0.214 4.106 4.320 0.000 0.000 0.208 338 K C 2.138 178.705 176.600 -0.056 0.000 1.048 338 K CA 1.408 57.672 56.287 -0.037 0.000 0.928 338 K CB -0.249 32.233 32.500 -0.029 0.000 0.713 338 K HN 0.509 nan 8.250 nan 0.000 0.442 339 K N 1.181 121.546 120.400 -0.059 0.000 2.025 339 K HA -0.059 4.261 4.320 0.000 0.000 0.207 339 K C 1.344 177.886 176.600 -0.096 0.000 1.049 339 K CA 0.597 56.844 56.287 -0.066 0.000 0.933 339 K CB -0.078 32.386 32.500 -0.060 0.000 0.714 339 K HN 0.044 nan 8.250 nan 0.000 0.438 343 Q N 0.193 119.944 119.800 -0.082 0.000 2.061 343 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 343 Q C 1.709 177.709 176.000 -0.000 0.000 0.984 343 Q CA 2.253 58.030 55.803 -0.043 0.000 0.846 343 Q CB -0.133 28.568 28.738 -0.062 0.000 0.902 343 Q HN 0.317 nan 8.270 nan 0.000 0.421 344 F N 0.873 120.746 119.950 -0.129 0.000 2.102 344 F HA -0.200 4.327 4.527 0.000 0.000 0.298 344 F C 1.898 177.621 175.800 -0.128 0.000 1.105 344 F CA 1.274 59.239 58.000 -0.058 0.000 1.239 344 F CB -0.097 38.858 39.000 -0.075 0.000 0.991 344 F HN -0.009 nan 8.300 nan 0.000 0.474 345 I N 0.119 120.611 120.570 -0.129 0.000 2.286 345 I HA -0.305 3.866 4.170 0.000 0.000 0.248 345 I C 1.832 177.836 176.117 -0.187 0.000 1.115 345 I CA 1.498 62.657 61.300 -0.236 0.000 1.392 345 I CB -0.526 37.278 38.000 -0.327 0.000 1.065 345 I HN 0.121 nan 8.210 nan 0.000 0.418 346 D N 0.506 120.823 120.400 -0.139 0.000 2.149 346 D HA -0.161 4.479 4.640 0.000 0.000 0.201 346 D C 2.065 178.285 176.300 -0.133 0.000 0.972 346 D CA 1.238 55.179 54.000 -0.099 0.000 0.835 346 D CB -0.133 40.631 40.800 -0.059 0.000 0.966 346 D HN 0.574 nan 8.370 nan 0.000 0.476 347 E N 0.271 120.363 120.200 -0.180 0.000 2.230 347 E HA -0.019 4.331 4.350 0.000 0.000 0.192 347 E C 0.623 177.048 176.600 -0.292 0.000 0.987 347 E CA 0.414 56.698 56.400 -0.193 0.000 0.841 347 E CB 0.134 29.747 29.700 -0.144 0.000 0.783 347 E HN 0.044 nan 8.360 nan 0.000 0.481 348 R N 1.162 121.374 120.500 -0.481 0.000 2.674 348 R HA 0.204 4.544 4.340 0.000 0.000 0.270 348 R C -2.097 173.907 176.300 -0.493 0.000 1.492 348 R CA -1.371 54.410 56.100 -0.533 0.000 1.624 348 R CB 1.203 31.008 30.300 -0.825 0.000 1.307 348 R HN 0.094 nan 8.270 nan 0.000 0.683 349 P HA -0.254 nan 4.420 nan 0.000 0.215 349 P C 0.811 177.535 177.300 -0.960 0.000 1.157 349 P CA 1.353 64.080 63.100 -0.621 0.000 0.874 349 P CB 0.392 31.833 31.700 -0.431 0.000 0.790 350 Q N -0.312 119.208 119.800 -0.467 0.000 2.226 350 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 350 Q C 1.804 177.790 176.000 -0.024 0.000 0.975 350 Q CA 1.223 56.919 55.803 -0.178 0.000 0.866 350 Q CB -0.777 27.973 28.738 0.019 0.000 0.915 350 Q HN 0.373 nan 8.270 nan 0.000 0.440 351 D N -0.419 119.980 120.400 -0.001 0.000 2.149 351 D HA -0.139 4.502 4.640 0.000 0.000 0.201 351 D C 1.498 178.060 176.300 0.436 0.000 0.972 351 D CA 0.466 54.647 54.000 0.300 0.000 0.835 351 D CB -0.365 40.554 40.800 0.199 0.000 0.966 351 D HN 0.404 nan 8.370 nan 0.000 0.476 352 W N 0.857 122.216 121.300 0.098 0.000 2.355 352 W HA -0.246 4.414 4.660 0.000 0.000 0.309 352 W C 1.440 178.076 176.519 0.195 0.000 1.206 352 W CA 0.676 58.142 57.345 0.203 0.000 1.284 352 W CB -0.270 29.234 29.460 0.073 0.000 1.145 352 W HN -0.141 nan 8.180 nan 0.000 0.502 353 F N 1.566 121.494 119.950 -0.035 0.000 2.161 353 F HA -0.200 4.327 4.527 0.000 0.000 0.300 353 F C 2.491 178.189 175.800 -0.170 0.000 1.089 353 F CA 1.661 59.542 58.000 -0.199 0.000 1.282 353 F CB -1.624 37.360 39.000 -0.027 0.000 1.010 353 F HN 0.070 nan 8.300 nan 0.000 0.485 354 E N 0.179 120.463 120.200 0.140 0.000 2.110 354 E HA -0.263 4.087 4.350 0.000 0.000 0.193 354 E C 1.722 178.322 176.600 0.001 0.000 0.988 354 E CA 1.421 57.868 56.400 0.078 0.000 0.804 354 E CB -0.184 29.584 29.700 0.115 0.000 0.745 354 E HN 0.301 nan 8.360 nan 0.000 0.458 355 D N 0.107 120.491 120.400 -0.026 0.000 2.218 355 D HA -0.132 4.509 4.640 0.000 0.000 0.204 355 D C 1.689 177.900 176.300 -0.148 0.000 0.976 355 D CA 1.163 55.127 54.000 -0.059 0.000 0.853 355 D CB 0.005 40.767 40.800 -0.064 0.000 0.939 355 D HN 0.433 nan 8.370 nan 0.000 0.481 356 I N -4.606 115.738 120.570 -0.377 0.000 3.889 356 I HA 0.459 4.629 4.170 0.000 0.000 0.332 356 I C 1.086 177.137 176.117 -0.111 0.000 1.493 356 I CA -0.001 61.119 61.300 -0.300 0.000 1.158 356 I CB 0.121 37.787 38.000 -0.556 0.000 1.117 356 I HN -0.006 nan 8.210 nan 0.000 0.411 357 G N 1.398 110.157 108.800 -0.069 0.000 2.225 357 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 357 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 357 G C -0.061 174.820 174.900 -0.032 0.000 1.024 357 G CA 0.537 45.616 45.100 -0.034 0.000 0.784 357 G HN 0.693 nan 8.290 nan 0.000 0.507 358 E N 0.000 120.179 120.200 -0.036 0.000 2.725 358 E HA 0.000 4.350 4.350 0.000 0.000 0.291 358 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 358 E CB 0.000 29.605 29.700 -0.158 0.000 0.812 358 E HN 0.000 nan 8.360 nan 0.000 0.440