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 2wzl_1_A DATA FIRST_RESID 197 DATA SEQUENCE DIEGEVAHQV AESFSKKYKF PSRSSGIFLW NFEQLKMNLD DIVKAAMNVP DATA SEQUENCE GVERIAEKGG KLPLRCILGF VALDSSKRFR LLADNDKVAR LIQEDINSYM DATA SEQUENCE ARLEEAE 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 197 D HA 0.000 nan 4.640 nan 0.000 0.175 197 D C 0.000 176.294 176.300 -0.009 0.000 2.045 197 D CA 0.000 53.992 54.000 -0.012 0.000 0.868 197 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 198 I N 1.435 122.000 120.570 -0.007 0.000 2.127 198 I HA -0.152 4.017 4.170 -0.002 0.000 0.241 198 I C 2.115 178.231 176.117 -0.003 0.000 1.075 198 I CA 1.562 62.859 61.300 -0.004 0.000 1.334 198 I CB -0.268 37.728 38.000 -0.006 0.000 1.040 198 I HN 0.330 nan 8.210 nan 0.000 0.405 199 E N 0.445 120.641 120.200 -0.006 0.000 2.110 199 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 199 E C 2.314 178.912 176.600 -0.003 0.000 0.988 199 E CA 1.100 57.496 56.400 -0.007 0.000 0.804 199 E CB -0.345 29.350 29.700 -0.009 0.000 0.745 199 E HN 0.624 nan 8.360 nan 0.000 0.458 200 G N 1.106 109.905 108.800 -0.002 0.000 2.422 200 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.218 200 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.218 200 G C 1.510 176.425 174.900 0.025 0.000 1.146 200 G CA 1.013 46.115 45.100 0.004 0.000 0.769 200 G HN 0.199 nan 8.290 nan 0.000 0.547 201 E N 0.308 120.520 120.200 0.020 0.000 2.106 201 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 201 E C 2.540 179.185 176.600 0.075 0.000 0.984 201 E CA 0.948 57.375 56.400 0.044 0.000 0.806 201 E CB -0.332 29.381 29.700 0.021 0.000 0.750 201 E HN 0.201 nan 8.360 nan 0.000 0.458 202 V N 0.915 120.849 119.914 0.034 0.000 2.358 202 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 202 V C 2.411 178.503 176.094 -0.003 0.000 1.047 202 V CA 1.735 64.043 62.300 0.014 0.000 1.035 202 V CB -0.998 30.818 31.823 -0.010 0.000 0.658 202 V HN 0.459 nan 8.190 nan 0.000 0.452 203 A N -0.661 122.159 122.820 0.001 0.000 1.902 203 A HA -0.293 4.026 4.320 -0.002 0.000 0.217 203 A C 2.251 179.832 177.584 -0.006 0.000 1.181 203 A CA 2.027 54.049 52.037 -0.024 0.000 0.623 203 A CB -0.920 18.069 19.000 -0.019 0.000 0.818 203 A HN 0.718 nan 8.150 nan 0.000 0.443 204 H N -0.219 118.826 119.070 -0.041 0.000 2.267 204 H HA -0.165 4.390 4.556 -0.001 0.000 0.297 204 H C 2.105 177.430 175.328 -0.005 0.000 1.080 204 H CA 2.245 58.278 56.048 -0.025 0.000 1.278 204 H CB -0.177 29.577 29.762 -0.012 0.000 1.365 204 H HN 0.623 nan 8.280 nan 0.000 0.489 205 Q N -0.010 119.774 119.800 -0.025 0.000 2.084 205 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 205 Q C 2.715 178.699 176.000 -0.027 0.000 0.978 205 Q CA 1.467 57.248 55.803 -0.038 0.000 0.844 205 Q CB 0.081 28.865 28.738 0.077 0.000 0.898 205 Q HN 0.303 nan 8.270 nan 0.000 0.426 206 V N 1.112 120.989 119.914 -0.061 0.000 2.343 206 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 206 V C 2.306 178.397 176.094 -0.005 0.000 1.051 206 V CA 1.895 64.103 62.300 -0.153 0.000 1.036 206 V CB -0.978 30.596 31.823 -0.416 0.000 0.654 206 V HN 0.394 nan 8.190 nan 0.000 0.451 207 A N -0.644 122.130 122.820 -0.076 0.000 1.902 207 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 207 A C 2.197 179.766 177.584 -0.026 0.000 1.181 207 A CA 1.535 53.506 52.037 -0.111 0.000 0.623 207 A CB -0.423 18.460 19.000 -0.196 0.000 0.818 207 A HN 0.502 nan 8.150 nan 0.000 0.443 208 E N 0.390 120.527 120.200 -0.105 0.000 2.153 208 E HA -0.078 4.271 4.350 -0.002 0.000 0.194 208 E C 1.028 177.666 176.600 0.063 0.000 0.988 208 E CA 1.277 57.628 56.400 -0.082 0.000 0.811 208 E CB -0.217 29.350 29.700 -0.220 0.000 0.746 208 E HN 0.480 nan 8.360 nan 0.000 0.466 209 S N 0.331 116.129 115.700 0.164 0.000 2.588 209 S HA 0.146 4.615 4.470 -0.002 0.000 0.245 209 S C 0.732 175.566 174.600 0.389 0.000 1.021 209 S CA -0.540 57.816 58.200 0.260 0.000 1.006 209 S CB -0.127 63.284 63.200 0.351 0.000 0.830 209 S HN 0.130 nan 8.310 nan 0.000 0.468 210 F N 3.269 123.321 119.950 0.169 0.000 2.171 210 F HA -0.124 4.403 4.527 -0.001 0.000 0.300 210 F C 2.328 178.241 175.800 0.189 0.000 1.090 210 F CA 1.630 59.760 58.000 0.215 0.000 1.293 210 F CB -0.041 39.003 39.000 0.072 0.000 1.013 210 F HN 0.365 nan 8.300 nan 0.000 0.486 211 S N -1.334 114.463 115.700 0.162 0.000 2.540 211 S HA 0.103 4.572 4.470 -0.002 0.000 0.218 211 S C 0.639 175.213 174.600 -0.043 0.000 0.977 211 S CA -0.614 57.593 58.200 0.012 0.000 0.918 211 S CB -0.438 62.791 63.200 0.047 0.000 0.806 211 S HN 0.239 nan 8.310 nan 0.000 0.496 212 K N 2.818 123.203 120.400 -0.024 0.000 2.379 212 K HA 0.130 4.449 4.320 -0.002 0.000 0.284 212 K C -0.494 175.900 176.600 -0.343 0.000 1.044 212 K CA -0.184 55.997 56.287 -0.177 0.000 0.974 212 K CB 0.390 32.783 32.500 -0.179 0.000 0.962 212 K HN 0.060 nan 8.250 nan 0.000 0.474 213 K N 4.358 124.548 120.400 -0.350 0.000 2.258 213 K HA 0.144 4.463 4.320 -0.002 0.000 0.284 213 K C -0.819 175.520 176.600 -0.435 0.000 1.051 213 K CA -0.311 55.820 56.287 -0.260 0.000 0.923 213 K CB 0.695 33.124 32.500 -0.119 0.000 1.046 213 K HN 0.449 nan 8.250 nan 0.000 0.474 214 Y N 1.050 121.336 120.300 -0.024 0.000 2.602 214 Y HA 0.267 4.815 4.550 -0.002 0.000 0.330 214 Y C 0.533 176.258 175.900 -0.292 0.000 1.114 214 Y CA -0.886 57.105 58.100 -0.181 0.000 1.182 214 Y CB 1.305 39.601 38.460 -0.274 0.000 1.305 214 Y HN 0.404 nan 8.280 nan 0.000 0.502 215 K N 0.622 120.816 120.400 -0.342 0.000 2.164 215 K HA 0.775 5.094 4.320 -0.002 0.000 0.258 215 K C -1.897 174.250 176.600 -0.754 0.000 0.951 215 K CA -0.475 55.585 56.287 -0.379 0.000 0.844 215 K CB 1.331 33.715 32.500 -0.193 0.000 1.099 215 K HN 0.455 nan 8.250 nan 0.000 0.435 216 F N 0.901 120.635 119.950 -0.360 0.000 2.613 216 F HA 0.410 4.935 4.527 -0.003 0.000 0.314 216 F C -2.363 173.287 175.800 -0.251 0.000 1.075 216 F CA -2.616 55.163 58.000 -0.368 0.000 0.945 216 F CB 2.056 40.679 39.000 -0.628 0.000 1.310 216 F HN 0.449 nan 8.300 nan 0.000 0.467 217 P HA 0.046 nan 4.420 nan 0.000 0.271 217 P C -0.436 177.005 177.300 0.234 0.000 1.226 217 P CA 0.117 63.294 63.100 0.127 0.000 0.765 217 P CB 1.379 33.140 31.700 0.101 0.000 0.835 218 S N 2.793 118.636 115.700 0.238 0.000 2.601 218 S HA 0.138 4.607 4.470 -0.002 0.000 0.271 218 S C 1.620 176.239 174.600 0.031 0.000 1.305 218 S CA -0.613 57.703 58.200 0.193 0.000 1.022 218 S CB 0.356 63.653 63.200 0.161 0.000 0.940 218 S HN 0.392 nan 8.310 nan 0.000 0.525 219 R N 1.425 121.882 120.500 -0.071 0.000 2.113 219 R HA -0.143 4.196 4.340 -0.002 0.000 0.244 219 R C 2.058 178.333 176.300 -0.042 0.000 1.142 219 R CA 2.368 58.420 56.100 -0.081 0.000 0.953 219 R CB -0.827 29.394 30.300 -0.133 0.000 0.860 219 R HN 0.849 nan 8.270 nan 0.000 0.438 220 S N -0.815 114.865 115.700 -0.034 0.000 2.288 220 S HA -0.075 4.394 4.470 -0.002 0.000 0.174 220 S C 1.634 176.235 174.600 0.001 0.000 1.328 220 S CA 1.132 59.322 58.200 -0.017 0.000 2.112 220 S CB -0.258 62.933 63.200 -0.015 0.000 0.609 220 S HN 0.444 nan 8.310 nan 0.000 0.358 221 S N -0.610 115.097 115.700 0.012 0.000 2.648 221 S HA 0.441 4.910 4.470 -0.002 0.000 0.270 221 S C 1.053 175.671 174.600 0.030 0.000 1.080 221 S CA -0.010 58.201 58.200 0.018 0.000 1.159 221 S CB -0.476 62.731 63.200 0.011 0.000 1.091 221 S HN 0.851 nan 8.310 nan 0.000 0.605 222 G N 2.613 111.437 108.800 0.040 0.000 2.624 222 G HA2 0.644 4.603 3.960 -0.002 0.000 0.217 222 G HA3 0.644 4.603 3.960 -0.002 0.000 0.217 222 G C 0.041 174.987 174.900 0.076 0.000 1.506 222 G CA -0.391 44.740 45.100 0.051 0.000 1.072 222 G HN 0.726 nan 8.290 nan 0.000 0.568 223 I N -2.627 117.996 120.570 0.088 0.000 2.957 223 I HA 0.891 5.059 4.170 -0.002 0.000 0.310 223 I C -0.907 175.333 176.117 0.204 0.000 1.063 223 I CA -1.308 60.052 61.300 0.099 0.000 1.033 223 I CB 2.472 40.481 38.000 0.015 0.000 1.230 223 I HN 0.523 nan 8.210 nan 0.000 0.447 224 F N 1.500 121.493 119.950 0.072 0.000 2.664 224 F HA 0.819 5.344 4.527 -0.003 0.000 0.317 224 F C -1.984 173.940 175.800 0.206 0.000 1.108 224 F CA -1.174 56.883 58.000 0.095 0.000 0.957 224 F CB 1.337 40.359 39.000 0.037 0.000 1.365 224 F HN 0.331 nan 8.300 nan 0.000 0.475 225 L N 2.235 123.617 121.223 0.265 0.000 2.325 225 L HA 0.479 4.818 4.340 -0.002 0.000 0.278 225 L C -1.115 176.050 176.870 0.491 0.000 1.023 225 L CA -0.593 54.382 54.840 0.226 0.000 0.811 225 L CB 2.092 44.239 42.059 0.146 0.000 1.249 225 L HN 0.753 nan 8.230 nan 0.000 0.431 226 W N 3.358 124.794 121.300 0.227 0.000 3.372 226 W HA 0.310 4.969 4.660 -0.002 0.000 0.315 226 W C -1.650 174.978 176.519 0.181 0.000 1.223 226 W CA -0.615 56.888 57.345 0.264 0.000 1.202 226 W CB 2.520 32.183 29.460 0.339 0.000 1.367 226 W HN 0.708 nan 8.180 nan 0.000 0.531 227 N N 1.289 119.738 118.700 -0.418 0.000 2.509 227 N HA 0.424 5.163 4.740 -0.002 0.000 0.280 227 N C 0.095 175.240 175.510 -0.608 0.000 1.306 227 N CA -0.781 52.042 53.050 -0.378 0.000 0.782 227 N CB 0.403 38.735 38.487 -0.258 0.000 1.493 227 N HN 0.251 nan 8.380 nan 0.000 0.498 228 F N -0.128 119.598 119.950 -0.375 0.000 2.161 228 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 228 F C 2.296 177.607 175.800 -0.815 0.000 1.089 228 F CA 1.385 59.055 58.000 -0.550 0.000 1.282 228 F CB -0.004 38.583 39.000 -0.688 0.000 1.010 228 F HN 0.645 nan 8.300 nan 0.000 0.485 229 E N 0.174 119.893 120.200 -0.801 0.000 2.114 229 E HA -0.305 4.044 4.350 -0.002 0.000 0.199 229 E C 2.007 178.408 176.600 -0.332 0.000 1.008 229 E CA 1.571 57.654 56.400 -0.528 0.000 0.810 229 E CB -0.150 29.375 29.700 -0.292 0.000 0.739 229 E HN 0.533 nan 8.360 nan 0.000 0.456 230 Q N -0.296 119.187 119.800 -0.529 0.000 2.436 230 Q HA -0.056 4.283 4.340 -0.002 0.000 0.209 230 Q C 2.073 177.880 176.000 -0.323 0.000 0.965 230 Q CA 0.273 55.689 55.803 -0.644 0.000 0.910 230 Q CB 0.132 28.000 28.738 -1.451 0.000 0.980 230 Q HN 0.363 nan 8.270 nan 0.000 0.491 231 L N 0.383 121.527 121.223 -0.131 0.000 2.275 231 L HA -0.114 4.225 4.340 -0.002 0.000 0.215 231 L C 0.701 177.640 176.870 0.114 0.000 1.119 231 L CA 0.520 55.448 54.840 0.147 0.000 0.790 231 L CB -0.076 42.089 42.059 0.176 0.000 0.919 231 L HN 0.130 nan 8.230 nan 0.000 0.443 232 K N 0.429 120.862 120.400 0.055 0.000 3.035 232 K HA -0.190 4.129 4.320 -0.002 0.000 0.262 232 K C -0.235 176.424 176.600 0.098 0.000 1.024 232 K CA 1.135 57.466 56.287 0.074 0.000 0.748 232 K CB -1.359 31.181 32.500 0.067 0.000 1.247 232 K HN 0.364 nan 8.250 nan 0.000 0.482 233 M N 0.250 119.927 119.600 0.128 0.000 2.598 233 M HA 0.261 4.740 4.480 -0.002 0.000 0.317 233 M C 0.508 176.907 176.300 0.165 0.000 1.179 233 M CA -0.800 54.579 55.300 0.131 0.000 0.936 233 M CB 1.375 34.056 32.600 0.134 0.000 1.713 233 M HN -0.089 nan 8.290 nan 0.000 0.460 234 N N 1.173 119.940 118.700 0.111 0.000 2.415 234 N HA 0.026 4.765 4.740 -0.002 0.000 0.248 234 N C 0.582 176.142 175.510 0.084 0.000 1.271 234 N CA -0.178 52.921 53.050 0.082 0.000 0.913 234 N CB 0.652 39.163 38.487 0.040 0.000 1.129 234 N HN 0.590 nan 8.380 nan 0.000 0.444 235 L N 1.571 122.804 121.223 0.016 0.000 2.083 235 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 235 L C 1.267 178.128 176.870 -0.015 0.000 1.083 235 L CA 1.836 56.662 54.840 -0.024 0.000 0.752 235 L CB -0.461 41.505 42.059 -0.155 0.000 0.899 235 L HN 0.452 nan 8.230 nan 0.000 0.433 236 D N -0.041 120.352 120.400 -0.012 0.000 2.092 236 D HA -0.200 4.439 4.640 -0.002 0.000 0.193 236 D C 1.810 178.117 176.300 0.013 0.000 0.994 236 D CA 1.673 55.669 54.000 -0.005 0.000 0.828 236 D CB -0.355 40.443 40.800 -0.003 0.000 0.963 236 D HN 0.391 nan 8.370 nan 0.000 0.450 237 D N 0.212 120.630 120.400 0.030 0.000 2.123 237 D HA -0.111 4.528 4.640 -0.002 0.000 0.196 237 D C 2.303 178.637 176.300 0.057 0.000 0.992 237 D CA 0.441 54.468 54.000 0.045 0.000 0.833 237 D CB -0.316 40.517 40.800 0.055 0.000 0.954 237 D HN 0.295 nan 8.370 nan 0.000 0.455 238 I N 0.367 120.974 120.570 0.062 0.000 2.226 238 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 238 I C 2.385 178.514 176.117 0.021 0.000 1.100 238 I CA 0.549 61.887 61.300 0.064 0.000 1.374 238 I CB -0.077 37.955 38.000 0.053 0.000 1.057 238 I HN -0.107 nan 8.210 nan 0.000 0.413 239 V N 0.899 120.808 119.914 -0.009 0.000 2.307 239 V HA -0.296 3.823 4.120 -0.002 0.000 0.245 239 V C 2.530 178.625 176.094 0.001 0.000 1.045 239 V CA 1.826 64.114 62.300 -0.021 0.000 1.024 239 V CB -0.729 31.077 31.823 -0.028 0.000 0.651 239 V HN 0.410 nan 8.190 nan 0.000 0.449 240 K N 0.484 120.892 120.400 0.013 0.000 2.059 240 K HA -0.270 4.049 4.320 -0.002 0.000 0.212 240 K C 2.131 178.753 176.600 0.037 0.000 1.050 240 K CA 2.060 58.359 56.287 0.021 0.000 0.927 240 K CB -0.361 32.155 32.500 0.026 0.000 0.714 240 K HN 0.437 nan 8.250 nan 0.000 0.447 241 A N 0.692 123.552 122.820 0.067 0.000 1.969 241 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 241 A C 2.261 179.907 177.584 0.103 0.000 1.169 241 A CA 1.601 53.711 52.037 0.123 0.000 0.635 241 A CB -0.564 18.531 19.000 0.159 0.000 0.810 241 A HN 0.502 nan 8.150 nan 0.000 0.445 242 A N -0.727 122.128 122.820 0.057 0.000 1.972 242 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 242 A C 2.013 179.549 177.584 -0.082 0.000 1.169 242 A CA 1.834 53.870 52.037 -0.001 0.000 0.635 242 A CB -0.476 18.527 19.000 0.005 0.000 0.810 242 A HN 0.408 nan 8.150 nan 0.000 0.446 243 M N 0.723 120.290 119.600 -0.056 0.000 2.267 243 M HA -0.110 4.369 4.480 -0.002 0.000 0.263 243 M C 1.188 177.417 176.300 -0.118 0.000 1.063 243 M CA 0.870 56.128 55.300 -0.070 0.000 1.090 243 M CB -1.630 30.949 32.600 -0.035 0.000 1.392 243 M HN 0.396 nan 8.290 nan 0.000 0.422 244 N N 0.401 119.006 118.700 -0.157 0.000 2.453 244 N HA -0.036 4.703 4.740 -0.002 0.000 0.183 244 N C 0.248 175.479 175.510 -0.465 0.000 1.041 244 N CA 0.350 53.253 53.050 -0.246 0.000 0.900 244 N CB -0.144 38.240 38.487 -0.172 0.000 0.961 244 N HN 0.206 nan 8.380 nan 0.000 0.443 245 V N 3.560 123.156 119.914 -0.530 0.000 2.470 245 V HA 0.129 4.248 4.120 -0.002 0.000 0.276 245 V C -1.986 173.951 176.094 -0.261 0.000 1.040 245 V CA -1.429 60.563 62.300 -0.514 0.000 1.008 245 V CB 0.737 32.314 31.823 -0.410 0.000 0.990 245 V HN -0.007 nan 8.190 nan 0.000 0.477 246 P HA 0.195 nan 4.420 nan 0.000 0.262 246 P C 1.040 178.289 177.300 -0.085 0.000 1.182 246 P CA 1.354 64.388 63.100 -0.110 0.000 0.761 246 P CB 0.566 32.219 31.700 -0.077 0.000 0.795 247 G N 1.440 110.207 108.800 -0.056 0.000 2.253 247 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.251 247 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.251 247 G C 1.052 175.932 174.900 -0.034 0.000 0.998 247 G CA 0.256 45.337 45.100 -0.031 0.000 0.621 247 G HN 0.406 nan 8.290 nan 0.000 0.524 248 V N 0.897 120.772 119.914 -0.064 0.000 2.343 248 V HA -0.111 4.008 4.120 -0.002 0.000 0.247 248 V C 2.471 178.546 176.094 -0.031 0.000 1.051 248 V CA 2.929 65.194 62.300 -0.057 0.000 1.036 248 V CB -0.233 31.539 31.823 -0.085 0.000 0.654 248 V HN 0.650 nan 8.190 nan 0.000 0.451 249 E N 0.195 120.375 120.200 -0.034 0.000 2.051 249 E HA -0.273 4.076 4.350 -0.002 0.000 0.192 249 E C 2.477 179.072 176.600 -0.008 0.000 0.991 249 E CA 1.530 57.917 56.400 -0.020 0.000 0.799 249 E CB -0.120 29.566 29.700 -0.023 0.000 0.748 249 E HN 0.449 nan 8.360 nan 0.000 0.449 250 R N 0.277 120.774 120.500 -0.005 0.000 2.073 250 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 250 R C 2.449 178.759 176.300 0.015 0.000 1.134 250 R CA 1.623 57.726 56.100 0.004 0.000 0.952 250 R CB -0.260 30.044 30.300 0.006 0.000 0.850 250 R HN 0.251 nan 8.270 nan 0.000 0.433 251 I N 0.560 121.144 120.570 0.024 0.000 2.179 251 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 251 I C 2.591 178.731 176.117 0.038 0.000 1.088 251 I CA 1.369 62.695 61.300 0.044 0.000 1.357 251 I CB -0.443 37.601 38.000 0.073 0.000 1.051 251 I HN 0.285 nan 8.210 nan 0.000 0.409 252 A N 0.286 123.121 122.820 0.026 0.000 1.933 252 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 252 A C 2.317 179.911 177.584 0.016 0.000 1.175 252 A CA 1.920 53.972 52.037 0.024 0.000 0.628 252 A CB -0.698 18.311 19.000 0.015 0.000 0.814 252 A HN 0.532 nan 8.150 nan 0.000 0.444 253 E N 0.072 120.278 120.200 0.010 0.000 2.160 253 E HA -0.207 4.142 4.350 -0.002 0.000 0.195 253 E C 1.500 178.104 176.600 0.007 0.000 0.991 253 E CA 1.390 57.793 56.400 0.005 0.000 0.810 253 E CB -0.082 29.620 29.700 0.002 0.000 0.742 253 E HN 0.643 nan 8.360 nan 0.000 0.466 254 K N -0.966 119.442 120.400 0.013 0.000 2.426 254 K HA 0.105 4.424 4.320 -0.002 0.000 0.193 254 K C 0.963 177.572 176.600 0.017 0.000 1.028 254 K CA 0.438 56.734 56.287 0.014 0.000 1.047 254 K CB 0.559 33.070 32.500 0.018 0.000 0.821 254 K HN 0.268 nan 8.250 nan 0.000 0.513 255 G N 1.588 110.400 108.800 0.021 0.000 2.179 255 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.257 255 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.257 255 G C 0.385 175.311 174.900 0.043 0.000 1.010 255 G CA 0.015 45.131 45.100 0.027 0.000 0.736 255 G HN 0.482 nan 8.290 nan 0.000 0.513 256 G N -0.773 108.058 108.800 0.051 0.000 2.599 256 G HA2 0.501 4.460 3.960 -0.002 0.000 0.264 256 G HA3 0.501 4.460 3.960 -0.002 0.000 0.264 256 G C 0.145 175.104 174.900 0.098 0.000 1.200 256 G CA -0.476 44.664 45.100 0.066 0.000 0.896 256 G HN 0.420 nan 8.290 nan 0.000 0.536 257 K N 0.106 120.578 120.400 0.120 0.000 2.383 257 K HA 0.205 4.524 4.320 -0.002 0.000 0.286 257 K C 0.267 177.030 176.600 0.271 0.000 1.051 257 K CA 0.011 56.402 56.287 0.173 0.000 0.974 257 K CB 0.504 33.100 32.500 0.160 0.000 0.968 257 K HN 0.233 nan 8.250 nan 0.000 0.475 258 L N 5.955 127.285 121.223 0.179 0.000 2.417 258 L HA 0.204 4.543 4.340 -0.002 0.000 0.268 258 L C -1.711 175.119 176.870 -0.068 0.000 1.158 258 L CA -1.958 52.926 54.840 0.072 0.000 0.819 258 L CB 0.573 42.652 42.059 0.032 0.000 1.112 258 L HN 0.485 nan 8.230 nan 0.000 0.458 259 P HA 0.108 nan 4.420 nan 0.000 0.252 259 P C 0.614 177.697 177.300 -0.362 0.000 1.727 259 P CA -0.021 62.565 63.100 -0.857 0.000 1.134 259 P CB 0.174 31.160 31.700 -1.190 0.000 1.876 260 L N 0.979 122.068 121.223 -0.223 0.000 2.141 260 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 260 L C 2.723 179.344 176.870 -0.415 0.000 1.094 260 L CA 0.970 55.722 54.840 -0.147 0.000 0.763 260 L CB -0.589 41.483 42.059 0.022 0.000 0.908 260 L HN 0.224 nan 8.230 nan 0.000 0.437 261 R N 0.222 120.291 120.500 -0.718 0.000 2.075 261 R HA -0.193 4.146 4.340 -0.002 0.000 0.232 261 R C 2.509 178.703 176.300 -0.176 0.000 1.126 261 R CA 2.024 57.731 56.100 -0.655 0.000 0.963 261 R CB -0.917 28.994 30.300 -0.649 0.000 0.858 261 R HN 0.466 nan 8.270 nan 0.000 0.435 262 C N 0.443 119.638 119.300 -0.175 0.000 2.432 262 C HA -0.046 4.413 4.460 -0.002 0.000 0.277 262 C C 2.764 177.759 174.990 0.008 0.000 1.249 262 C CA 0.555 59.536 59.018 -0.061 0.000 1.725 262 C CB -1.058 26.590 27.740 -0.154 0.000 2.028 262 C HN 0.537 nan 8.230 nan 0.000 0.477 263 I N 0.561 121.117 120.570 -0.024 0.000 2.127 263 I HA -0.180 3.989 4.170 -0.002 0.000 0.241 263 I C 2.509 178.726 176.117 0.167 0.000 1.075 263 I CA 1.779 63.128 61.300 0.083 0.000 1.334 263 I CB -0.597 37.479 38.000 0.127 0.000 1.040 263 I HN 0.399 nan 8.210 nan 0.000 0.405 264 L N 1.175 122.448 121.223 0.083 0.000 2.042 264 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 264 L C 2.322 179.096 176.870 -0.161 0.000 1.076 264 L CA 2.318 57.104 54.840 -0.090 0.000 0.749 264 L CB -1.324 40.428 42.059 -0.511 0.000 0.893 264 L HN 0.223 nan 8.230 nan 0.000 0.432 265 G N -0.875 107.907 108.800 -0.031 0.000 2.491 265 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.218 265 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.218 265 G C 1.596 176.345 174.900 -0.251 0.000 1.180 265 G CA 1.149 46.132 45.100 -0.194 0.000 0.774 265 G HN 0.521 nan 8.290 nan 0.000 0.562 266 F N 1.151 121.011 119.950 -0.150 0.000 2.102 266 F HA -0.090 4.436 4.527 -0.002 0.000 0.298 266 F C 2.744 178.461 175.800 -0.139 0.000 1.105 266 F CA 1.717 59.649 58.000 -0.112 0.000 1.239 266 F CB -0.236 38.733 39.000 -0.051 0.000 0.991 266 F HN 0.009 nan 8.300 nan 0.000 0.474 267 V N 0.715 120.700 119.914 0.117 0.000 2.407 267 V HA -0.301 3.818 4.120 -0.002 0.000 0.248 267 V C 2.720 178.698 176.094 -0.194 0.000 1.055 267 V CA 1.722 64.046 62.300 0.040 0.000 1.049 267 V CB -1.691 30.249 31.823 0.195 0.000 0.662 267 V HN 0.506 nan 8.190 nan 0.000 0.455 268 A N -0.105 122.464 122.820 -0.418 0.000 1.873 268 A HA -0.112 4.207 4.320 -0.002 0.000 0.215 268 A C 2.227 179.452 177.584 -0.598 0.000 1.186 268 A CA 1.602 53.225 52.037 -0.689 0.000 0.616 268 A CB -0.541 17.421 19.000 -1.730 0.000 0.823 268 A HN 0.480 nan 8.150 nan 0.000 0.442 269 L N -0.711 120.147 121.223 -0.607 0.000 2.079 269 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 269 L C 2.241 178.934 176.870 -0.294 0.000 1.081 269 L CA 1.936 56.582 54.840 -0.324 0.000 0.752 269 L CB -0.554 41.332 42.059 -0.289 0.000 0.896 269 L HN 0.388 nan 8.230 nan 0.000 0.433 270 D N -1.081 119.086 120.400 -0.387 0.000 2.277 270 D HA -0.080 4.559 4.640 -0.002 0.000 0.208 270 D C 1.647 177.854 176.300 -0.156 0.000 0.962 270 D CA 0.969 54.782 54.000 -0.310 0.000 0.865 270 D CB 0.332 40.887 40.800 -0.409 0.000 0.939 270 D HN 0.202 nan 8.370 nan 0.000 0.510 271 S N -2.121 113.505 115.700 -0.125 0.000 2.679 271 S HA 0.163 4.632 4.470 -0.002 0.000 0.258 271 S C 0.434 175.026 174.600 -0.013 0.000 1.068 271 S CA -0.567 57.606 58.200 -0.045 0.000 1.115 271 S CB 1.072 64.270 63.200 -0.003 0.000 1.078 271 S HN 0.025 nan 8.310 nan 0.000 0.603 272 S N 1.629 117.308 115.700 -0.034 0.000 2.594 272 S HA 0.407 4.876 4.470 -0.002 0.000 0.322 272 S C 0.716 175.320 174.600 0.006 0.000 1.085 272 S CA -0.677 57.538 58.200 0.027 0.000 1.116 272 S CB 0.665 63.916 63.200 0.086 0.000 0.979 272 S HN 0.228 nan 8.310 nan 0.000 0.465 273 K N 3.005 123.411 120.400 0.010 0.000 2.032 273 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 273 K C 2.190 178.765 176.600 -0.042 0.000 1.048 273 K CA 1.479 57.757 56.287 -0.015 0.000 0.927 273 K CB -0.127 32.370 32.500 -0.005 0.000 0.712 273 K HN 0.596 nan 8.250 nan 0.000 0.441 274 R N 0.657 121.152 120.500 -0.009 0.000 2.080 274 R HA -0.186 4.153 4.340 -0.002 0.000 0.236 274 R C 2.170 178.314 176.300 -0.259 0.000 1.137 274 R CA 1.697 57.766 56.100 -0.052 0.000 0.943 274 R CB -0.610 29.764 30.300 0.123 0.000 0.846 274 R HN 0.153 nan 8.270 nan 0.000 0.431 275 F N 1.286 120.900 119.950 -0.561 0.000 2.091 275 F HA -0.235 4.293 4.527 0.001 0.000 0.299 275 F C 2.268 177.762 175.800 -0.511 0.000 1.103 275 F CA 1.934 59.418 58.000 -0.860 0.000 1.228 275 F CB -0.107 38.265 39.000 -1.047 0.000 0.984 275 F HN 0.008 nan 8.300 nan 0.000 0.477 276 R N 0.086 120.523 120.500 -0.105 0.000 2.096 276 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 276 R C 2.232 178.404 176.300 -0.214 0.000 1.127 276 R CA 1.744 57.776 56.100 -0.113 0.000 0.968 276 R CB -0.579 29.689 30.300 -0.054 0.000 0.861 276 R HN 0.393 nan 8.270 nan 0.000 0.440 277 L N 0.356 121.440 121.223 -0.232 0.000 2.056 277 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 277 L C 2.276 178.943 176.870 -0.339 0.000 1.078 277 L CA 1.071 55.774 54.840 -0.227 0.000 0.749 277 L CB -0.319 41.638 42.059 -0.170 0.000 0.901 277 L HN 0.183 nan 8.230 nan 0.000 0.433 278 L N -0.463 120.430 121.223 -0.549 0.000 2.156 278 L HA 0.004 4.343 4.340 -0.002 0.000 0.208 278 L C 1.341 177.706 176.870 -0.841 0.000 1.095 278 L CA 0.073 54.413 54.840 -0.833 0.000 0.770 278 L CB -0.453 40.779 42.059 -1.379 0.000 0.914 278 L HN 0.168 nan 8.230 nan 0.000 0.439 279 A N -0.625 121.774 122.820 -0.702 0.000 2.279 279 A HA 0.166 4.485 4.320 -0.002 0.000 0.303 279 A C -0.355 177.137 177.584 -0.153 0.000 1.108 279 A CA -0.519 51.312 52.037 -0.344 0.000 0.830 279 A CB 0.457 19.180 19.000 -0.462 0.000 1.106 279 A HN 0.062 nan 8.150 nan 0.000 0.493 280 D N 0.948 121.328 120.400 -0.032 0.000 2.383 280 D HA 0.050 4.689 4.640 -0.002 0.000 0.245 280 D C 0.840 177.148 176.300 0.013 0.000 1.263 280 D CA 0.215 54.209 54.000 -0.010 0.000 0.936 280 D CB -0.110 40.703 40.800 0.021 0.000 1.053 280 D HN 0.602 nan 8.370 nan 0.000 0.507 281 N N 2.427 121.123 118.700 -0.006 0.000 2.104 281 N HA -0.169 4.570 4.740 -0.002 0.000 0.190 281 N C 0.827 176.358 175.510 0.035 0.000 1.024 281 N CA 0.800 53.862 53.050 0.021 0.000 0.853 281 N CB 0.275 38.759 38.487 -0.005 0.000 1.008 281 N HN 0.447 nan 8.380 nan 0.000 0.424 282 D N 1.056 121.469 120.400 0.022 0.000 2.117 282 D HA -0.105 4.534 4.640 -0.002 0.000 0.197 282 D C 1.788 178.114 176.300 0.042 0.000 0.987 282 D CA 0.971 54.987 54.000 0.026 0.000 0.829 282 D CB -0.063 40.747 40.800 0.016 0.000 0.961 282 D HN 0.195 nan 8.370 nan 0.000 0.460 283 K N 0.660 121.088 120.400 0.048 0.000 2.097 283 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 283 K C 2.237 178.892 176.600 0.091 0.000 1.049 283 K CA 0.372 56.695 56.287 0.061 0.000 0.933 283 K CB -0.255 32.280 32.500 0.059 0.000 0.717 283 K HN 0.088 nan 8.250 nan 0.000 0.442 284 V N 1.483 121.469 119.914 0.121 0.000 2.358 284 V HA -0.228 3.890 4.120 -0.002 0.000 0.246 284 V C 2.501 178.675 176.094 0.134 0.000 1.047 284 V CA 1.857 64.264 62.300 0.179 0.000 1.035 284 V CB -0.809 31.164 31.823 0.250 0.000 0.658 284 V HN 0.274 nan 8.190 nan 0.000 0.452 285 A N 0.356 123.232 122.820 0.093 0.000 1.892 285 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 285 A C 2.390 180.019 177.584 0.076 0.000 1.188 285 A CA 2.155 54.239 52.037 0.078 0.000 0.631 285 A CB -0.553 18.479 19.000 0.053 0.000 0.822 285 A HN 0.523 nan 8.150 nan 0.000 0.447 286 R N -1.344 119.196 120.500 0.065 0.000 2.096 286 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 286 R C 2.069 178.404 176.300 0.060 0.000 1.127 286 R CA 1.369 57.502 56.100 0.055 0.000 0.968 286 R CB -0.526 29.801 30.300 0.045 0.000 0.861 286 R HN 0.485 nan 8.270 nan 0.000 0.440 287 L N 1.070 122.338 121.223 0.075 0.000 2.141 287 L HA -0.066 4.273 4.340 -0.002 0.000 0.209 287 L C 1.938 178.848 176.870 0.068 0.000 1.094 287 L CA 1.404 56.286 54.840 0.071 0.000 0.763 287 L CB -0.177 41.938 42.059 0.092 0.000 0.908 287 L HN 0.094 nan 8.230 nan 0.000 0.437 288 I N -0.864 119.759 120.570 0.088 0.000 2.163 288 I HA -0.324 3.845 4.170 -0.002 0.000 0.243 288 I C 2.484 178.631 176.117 0.049 0.000 1.085 288 I CA 1.122 62.470 61.300 0.079 0.000 1.347 288 I CB -0.353 37.722 38.000 0.126 0.000 1.044 288 I HN 0.359 nan 8.210 nan 0.000 0.408 289 Q N 0.334 120.166 119.800 0.054 0.000 2.050 289 Q HA -0.277 4.062 4.340 -0.002 0.000 0.202 289 Q C 2.061 178.086 176.000 0.040 0.000 0.980 289 Q CA 2.014 57.843 55.803 0.042 0.000 0.840 289 Q CB -0.457 28.307 28.738 0.043 0.000 0.898 289 Q HN 0.649 nan 8.270 nan 0.000 0.424 290 E N 0.740 120.966 120.200 0.043 0.000 2.077 290 E HA -0.210 4.138 4.350 -0.002 0.000 0.193 290 E C 1.060 177.700 176.600 0.066 0.000 0.989 290 E CA 1.425 57.853 56.400 0.047 0.000 0.800 290 E CB 0.048 29.773 29.700 0.040 0.000 0.746 290 E HN 0.168 nan 8.360 nan 0.000 0.452 291 D N 0.746 121.181 120.400 0.059 0.000 2.097 291 D HA -0.133 4.506 4.640 -0.002 0.000 0.195 291 D C 2.073 178.438 176.300 0.108 0.000 0.989 291 D CA 1.288 55.340 54.000 0.085 0.000 0.827 291 D CB -0.234 40.552 40.800 -0.022 0.000 0.966 291 D HN 0.317 nan 8.370 nan 0.000 0.456 292 I N 1.078 121.666 120.570 0.029 0.000 2.151 292 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 292 I C 1.939 178.106 176.117 0.083 0.000 1.080 292 I CA 0.971 62.290 61.300 0.032 0.000 1.339 292 I CB -0.337 37.662 38.000 -0.001 0.000 1.039 292 I HN -0.022 nan 8.210 nan 0.000 0.409 293 N N 0.287 119.028 118.700 0.069 0.000 2.104 293 N HA -0.194 4.545 4.740 -0.002 0.000 0.190 293 N C 2.004 177.560 175.510 0.078 0.000 1.024 293 N CA 1.703 54.790 53.050 0.062 0.000 0.853 293 N CB -0.530 37.984 38.487 0.045 0.000 1.008 293 N HN 0.272 nan 8.380 nan 0.000 0.424 294 S N -0.255 115.512 115.700 0.111 0.000 2.348 294 S HA -0.108 4.361 4.470 -0.002 0.000 0.221 294 S C 1.845 176.491 174.600 0.077 0.000 1.033 294 S CA 0.867 59.122 58.200 0.091 0.000 1.010 294 S CB -0.341 62.929 63.200 0.117 0.000 0.891 294 S HN 0.308 nan 8.310 nan 0.000 0.442 295 Y N 1.131 121.429 120.300 -0.004 0.000 2.242 295 Y HA 0.041 4.590 4.550 -0.002 0.000 0.291 295 Y C 2.549 178.448 175.900 -0.003 0.000 1.137 295 Y CA 1.142 59.240 58.100 -0.003 0.000 1.181 295 Y CB -0.300 38.157 38.460 -0.005 0.000 0.989 295 Y HN 0.278 nan 8.280 nan 0.000 0.527 296 M N -1.028 118.660 119.600 0.146 0.000 2.254 296 M HA -0.065 4.413 4.480 -0.002 0.000 0.265 296 M C 2.407 178.732 176.300 0.041 0.000 1.066 296 M CA 1.322 56.668 55.300 0.076 0.000 1.123 296 M CB -1.443 31.191 32.600 0.055 0.000 1.388 296 M HN 0.284 nan 8.290 nan 0.000 0.425 297 A N 0.185 123.026 122.820 0.034 0.000 1.898 297 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 297 A C 2.334 179.913 177.584 -0.007 0.000 1.181 297 A CA 1.831 53.874 52.037 0.010 0.000 0.620 297 A CB -0.699 18.305 19.000 0.007 0.000 0.819 297 A HN 0.446 nan 8.150 nan 0.000 0.442 298 R N -0.160 120.325 120.500 -0.026 0.000 2.105 298 R HA -0.088 4.251 4.340 -0.002 0.000 0.239 298 R C 1.811 178.096 176.300 -0.026 0.000 1.135 298 R CA 1.590 57.657 56.100 -0.054 0.000 0.967 298 R CB -0.525 29.699 30.300 -0.127 0.000 0.861 298 R HN 0.530 nan 8.270 nan 0.000 0.442 299 L N -0.070 121.151 121.223 -0.003 0.000 2.191 299 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 299 L C 1.865 178.736 176.870 0.002 0.000 1.103 299 L CA 1.473 56.316 54.840 0.006 0.000 0.769 299 L CB -0.258 41.813 42.059 0.020 0.000 0.908 299 L HN 0.313 nan 8.230 nan 0.000 0.438 300 E N -0.746 119.454 120.200 0.001 0.000 2.364 300 E HA 0.037 4.386 4.350 -0.002 0.000 0.196 300 E C 0.364 176.962 176.600 -0.004 0.000 0.990 300 E CA -0.070 56.330 56.400 -0.000 0.000 0.886 300 E CB 0.390 30.092 29.700 0.003 0.000 0.866 300 E HN 0.475 nan 8.360 nan 0.000 0.493 301 E N 0.870 121.065 120.200 -0.009 0.000 2.345 301 E HA 0.369 4.718 4.350 -0.002 0.000 0.259 301 E C -0.351 176.241 176.600 -0.013 0.000 1.117 301 E CA -0.564 55.828 56.400 -0.012 0.000 0.913 301 E CB 0.969 30.659 29.700 -0.018 0.000 1.057 301 E HN 0.094 nan 8.360 nan 0.000 0.432 302 A N 2.030 124.843 122.820 -0.012 0.000 2.547 302 A HA -0.006 4.312 4.320 -0.002 0.000 0.233 302 A C 0.063 177.638 177.584 -0.014 0.000 1.067 302 A CA 0.518 52.548 52.037 -0.011 0.000 0.763 302 A CB 0.258 19.252 19.000 -0.009 0.000 1.007 302 A HN 0.592 nan 8.150 nan 0.000 0.506 303 E N 0.000 120.193 120.200 -0.012 0.000 2.725 303 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 303 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 303 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440