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 1q4q_1_C DATA FIRST_RESID 216 DATA SEQUENCE YFPQYPEYAI ETARLRTFEA WPRNLKQKPH QLAEAGFFYT GVGDRVRCFS DATA SEQUENCE CGGGLMDWND NDEPWEQHAL WLSQCRFVKL MKGQLYIDTV AAKP 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 216 Y HA 0.000 nan 4.550 nan 0.000 0.201 216 Y C 0.000 175.957 175.900 0.095 0.000 1.272 216 Y CA 0.000 58.155 58.100 0.091 0.000 1.940 216 Y CB 0.000 38.497 38.460 0.062 0.000 1.050 217 F N 6.996 126.778 119.950 -0.280 0.000 2.445 217 F HA 0.752 5.279 4.527 0.001 0.000 0.348 217 F C -2.258 173.348 175.800 -0.323 0.000 1.125 217 F CA -2.673 55.153 58.000 -0.290 0.000 0.983 217 F CB 1.395 40.317 39.000 -0.130 0.000 1.198 217 F HN 0.270 nan 8.300 nan 0.000 0.436 218 P HA 0.158 nan 4.420 nan 0.000 0.272 218 P C 0.206 177.529 177.300 0.038 0.000 1.230 218 P CA -0.193 62.862 63.100 -0.075 0.000 0.788 218 P CB 0.841 32.551 31.700 0.017 0.000 0.949 219 Q N 0.239 120.000 119.800 -0.065 0.000 2.119 219 Q HA -0.071 4.269 4.340 0.001 0.000 0.201 219 Q C -0.314 175.380 176.000 -0.510 0.000 0.972 219 Q CA 1.670 57.305 55.803 -0.281 0.000 0.847 219 Q CB -0.221 28.345 28.738 -0.287 0.000 0.903 219 Q HN 0.505 nan 8.270 nan 0.000 0.433 220 Y N -1.232 119.172 120.300 0.174 0.000 2.787 220 Y HA 0.313 4.863 4.550 0.001 0.000 0.352 220 Y C -1.909 174.071 175.900 0.133 0.000 1.027 220 Y CA -2.399 55.779 58.100 0.131 0.000 1.219 220 Y CB 1.463 40.035 38.460 0.187 0.000 1.110 220 Y HN 0.108 nan 8.280 nan 0.000 0.614 221 P HA -0.195 nan 4.420 nan 0.000 0.217 221 P C 1.084 178.369 177.300 -0.026 0.000 1.148 221 P CA 1.543 64.704 63.100 0.102 0.000 0.828 221 P CB 0.452 32.228 31.700 0.127 0.000 0.783 222 E N -1.502 118.604 120.200 -0.158 0.000 2.333 222 E HA -0.152 4.199 4.350 0.001 0.000 0.198 222 E C 0.747 177.080 176.600 -0.445 0.000 1.007 222 E CA 1.081 57.257 56.400 -0.373 0.000 0.845 222 E CB -0.699 28.630 29.700 -0.620 0.000 0.766 222 E HN 0.560 nan 8.360 nan 0.000 0.507 223 Y N -0.379 119.854 120.300 -0.112 0.000 2.734 223 Y HA 0.418 4.968 4.550 0.001 0.000 0.278 223 Y C 1.744 177.315 175.900 -0.548 0.000 1.108 223 Y CA -0.353 57.611 58.100 -0.227 0.000 1.211 223 Y CB 0.630 38.957 38.460 -0.222 0.000 1.182 223 Y HN 0.008 nan 8.280 nan 0.000 0.547 224 A N 0.221 122.807 122.820 -0.390 0.000 1.968 224 A HA -0.008 4.312 4.320 0.001 0.000 0.217 224 A C 0.824 178.037 177.584 -0.619 0.000 1.169 224 A CA 0.789 52.353 52.037 -0.788 0.000 0.638 224 A CB -0.107 18.784 19.000 -0.181 0.000 0.812 224 A HN 0.213 nan 8.150 nan 0.000 0.446 225 I N 0.767 121.162 120.570 -0.292 0.000 2.371 225 I HA 0.096 4.266 4.170 0.001 0.000 0.290 225 I C 1.294 177.327 176.117 -0.140 0.000 1.028 225 I CA -0.231 60.976 61.300 -0.156 0.000 1.345 225 I CB 0.594 38.554 38.000 -0.067 0.000 1.407 225 I HN 0.511 nan 8.210 nan 0.000 0.501 226 E N 3.443 123.590 120.200 -0.088 0.000 2.219 226 E HA -0.214 4.136 4.350 0.001 0.000 0.198 226 E C 1.298 177.895 176.600 -0.004 0.000 0.998 226 E CA 1.618 57.997 56.400 -0.034 0.000 0.818 226 E CB 0.437 30.157 29.700 0.033 0.000 0.741 226 E HN 0.727 nan 8.360 nan 0.000 0.477 227 T N -0.211 114.343 114.554 0.000 0.000 2.777 227 T HA -0.101 4.250 4.350 0.001 0.000 0.266 227 T C 1.704 176.425 174.700 0.035 0.000 1.040 227 T CA 1.267 63.378 62.100 0.018 0.000 1.141 227 T CB -0.190 68.686 68.868 0.014 0.000 0.868 227 T HN 0.357 nan 8.240 nan 0.000 0.444 228 A N 1.442 124.286 122.820 0.040 0.000 1.969 228 A HA -0.041 4.280 4.320 0.001 0.000 0.218 228 A C 2.343 179.970 177.584 0.072 0.000 1.169 228 A CA 1.050 53.143 52.037 0.093 0.000 0.635 228 A CB -0.355 18.733 19.000 0.146 0.000 0.810 228 A HN 0.392 nan 8.150 nan 0.000 0.445 229 R N -0.710 119.803 120.500 0.021 0.000 2.075 229 R HA -0.002 4.339 4.340 0.001 0.000 0.232 229 R C 2.091 178.487 176.300 0.160 0.000 1.126 229 R CA 1.149 57.233 56.100 -0.028 0.000 0.963 229 R CB -0.546 29.773 30.300 0.032 0.000 0.858 229 R HN 0.508 nan 8.270 nan 0.000 0.435 230 L N 0.935 122.245 121.223 0.146 0.000 2.012 230 L HA -0.223 4.118 4.340 0.001 0.000 0.210 230 L C 2.416 179.429 176.870 0.237 0.000 1.073 230 L CA 1.609 56.559 54.840 0.183 0.000 0.748 230 L CB -0.203 41.893 42.059 0.062 0.000 0.891 230 L HN 0.197 nan 8.230 nan 0.000 0.431 231 R N -0.699 119.876 120.500 0.126 0.000 2.127 231 R HA -0.179 4.162 4.340 0.001 0.000 0.238 231 R C 2.073 178.420 176.300 0.079 0.000 1.134 231 R CA 1.891 58.049 56.100 0.098 0.000 0.975 231 R CB -0.764 29.579 30.300 0.071 0.000 0.865 231 R HN 0.554 nan 8.270 nan 0.000 0.447 232 T N -1.689 112.861 114.554 -0.008 0.000 2.977 232 T HA -0.104 4.247 4.350 0.001 0.000 0.271 232 T C 1.161 175.789 174.700 -0.120 0.000 1.105 232 T CA 0.862 62.881 62.100 -0.135 0.000 1.116 232 T CB -0.237 68.407 68.868 -0.373 0.000 0.878 232 T HN 0.120 nan 8.240 nan 0.000 0.509 233 F N 1.439 121.427 119.950 0.063 0.000 2.693 233 F HA 0.370 4.898 4.527 0.001 0.000 0.303 233 F C 2.032 177.893 175.800 0.102 0.000 1.143 233 F CA -0.676 57.351 58.000 0.045 0.000 1.389 233 F CB -0.355 38.512 39.000 -0.222 0.000 1.060 233 F HN 0.276 nan 8.300 nan 0.000 0.535 234 E N 1.361 121.696 120.200 0.225 0.000 2.049 234 E HA -0.252 4.098 4.350 0.001 0.000 0.198 234 E C 2.024 178.736 176.600 0.186 0.000 1.007 234 E CA 1.439 57.941 56.400 0.171 0.000 0.809 234 E CB -0.015 29.758 29.700 0.121 0.000 0.749 234 E HN 0.338 nan 8.360 nan 0.000 0.450 235 A N 0.787 123.753 122.820 0.244 0.000 2.337 235 A HA -0.008 4.312 4.320 0.001 0.000 0.227 235 A C 0.274 178.000 177.584 0.236 0.000 1.259 235 A CA -0.566 51.611 52.037 0.233 0.000 0.870 235 A CB -0.577 18.560 19.000 0.229 0.000 0.927 235 A HN 0.530 nan 8.150 nan 0.000 0.497 236 W N 2.004 123.245 121.300 -0.097 0.000 2.264 236 W HA 0.163 4.823 4.660 0.000 0.000 0.331 236 W C -2.733 173.655 176.519 -0.218 0.000 1.364 236 W CA -1.946 55.133 57.345 -0.445 0.000 1.253 236 W CB 0.466 29.718 29.460 -0.346 0.000 1.215 236 W HN 0.104 nan 8.180 nan 0.000 0.561 237 P HA -0.056 nan 4.420 nan 0.000 0.256 237 P C 0.641 177.653 177.300 -0.480 0.000 1.189 237 P CA 0.803 63.549 63.100 -0.591 0.000 0.808 237 P CB 0.183 31.470 31.700 -0.689 0.000 0.793 238 R N 2.710 123.093 120.500 -0.196 0.000 2.249 238 R HA -0.166 4.174 4.340 0.001 0.000 0.230 238 R C 1.791 178.040 176.300 -0.085 0.000 1.121 238 R CA 0.833 56.886 56.100 -0.079 0.000 0.997 238 R CB -0.217 30.065 30.300 -0.029 0.000 0.867 238 R HN 0.522 nan 8.270 nan 0.000 0.465 239 N N 0.289 118.908 118.700 -0.134 0.000 2.333 239 N HA -0.061 4.679 4.740 0.001 0.000 0.178 239 N C 0.036 175.490 175.510 -0.095 0.000 1.018 239 N CA 0.248 53.240 53.050 -0.096 0.000 0.882 239 N CB 0.219 38.651 38.487 -0.092 0.000 0.984 239 N HN -0.033 nan 8.380 nan 0.000 0.434 240 L N 2.515 123.638 121.223 -0.167 0.000 2.529 240 L HA -0.064 4.277 4.340 0.001 0.000 0.287 240 L C 1.762 178.627 176.870 -0.008 0.000 1.241 240 L CA 0.540 55.311 54.840 -0.114 0.000 0.857 240 L CB 0.266 42.179 42.059 -0.243 0.000 1.113 240 L HN 0.034 nan 8.230 nan 0.000 0.504 241 K N 1.503 121.912 120.400 0.015 0.000 2.057 241 K HA -0.119 4.201 4.320 0.001 0.000 0.207 241 K C 0.426 177.028 176.600 0.004 0.000 1.049 241 K CA 0.828 57.129 56.287 0.024 0.000 0.931 241 K CB -0.138 32.390 32.500 0.045 0.000 0.714 241 K HN 0.555 nan 8.250 nan 0.000 0.440 242 Q N 1.667 121.462 119.800 -0.009 0.000 2.300 242 Q HA 0.030 4.371 4.340 0.001 0.000 0.280 242 Q C -0.275 175.607 176.000 -0.197 0.000 1.033 242 Q CA 0.635 56.341 55.803 -0.162 0.000 0.903 242 Q CB 0.515 29.021 28.738 -0.387 0.000 1.195 242 Q HN -0.152 nan 8.270 nan 0.000 0.386 243 K N 3.860 124.005 120.400 -0.425 0.000 2.156 243 K HA 0.286 4.607 4.320 0.001 0.000 0.254 243 K C -1.898 174.041 176.600 -1.101 0.000 0.950 243 K CA -2.439 53.453 56.287 -0.658 0.000 0.849 243 K CB 0.934 32.990 32.500 -0.740 0.000 1.100 243 K HN 0.211 nan 8.250 nan 0.000 0.434 244 P HA -0.229 nan 4.420 nan 0.000 0.218 244 P C 0.794 177.413 177.300 -1.135 0.000 1.154 244 P CA 1.800 63.969 63.100 -1.552 0.000 0.872 244 P CB 0.034 31.206 31.700 -0.880 0.000 0.790 245 H N -1.589 117.174 119.070 -0.512 0.000 2.423 245 H HA -0.033 4.523 4.556 0.001 0.000 0.297 245 H C 1.830 176.979 175.328 -0.298 0.000 1.075 245 H CA 1.040 56.895 56.048 -0.322 0.000 1.342 245 H CB -1.420 28.231 29.762 -0.185 0.000 1.395 245 H HN 0.232 nan 8.280 nan 0.000 0.530 246 Q N 0.349 119.932 119.800 -0.363 0.000 2.096 246 Q HA 0.043 4.383 4.340 0.001 0.000 0.197 246 Q C 2.258 178.051 176.000 -0.345 0.000 0.964 246 Q CA 1.049 56.718 55.803 -0.224 0.000 0.838 246 Q CB 0.081 28.697 28.738 -0.202 0.000 0.906 246 Q HN 0.433 nan 8.270 nan 0.000 0.444 247 L N 0.305 121.181 121.223 -0.579 0.000 2.027 247 L HA -0.162 4.178 4.340 0.001 0.000 0.206 247 L C 2.532 179.262 176.870 -0.232 0.000 1.074 247 L CA 1.112 55.671 54.840 -0.468 0.000 0.745 247 L CB -0.592 40.878 42.059 -0.981 0.000 0.898 247 L HN 0.202 nan 8.230 nan 0.000 0.433 248 A N -0.385 122.203 122.820 -0.387 0.000 1.940 248 A HA -0.244 4.076 4.320 0.001 0.000 0.219 248 A C 2.174 179.728 177.584 -0.050 0.000 1.176 248 A CA 1.790 53.761 52.037 -0.109 0.000 0.631 248 A CB -0.465 18.461 19.000 -0.122 0.000 0.814 248 A HN 0.469 nan 8.150 nan 0.000 0.446 249 E N -0.395 119.743 120.200 -0.102 0.000 2.051 249 E HA -0.096 4.254 4.350 0.001 0.000 0.192 249 E C 1.915 178.393 176.600 -0.202 0.000 0.991 249 E CA 0.955 57.341 56.400 -0.024 0.000 0.799 249 E CB -0.254 29.449 29.700 0.004 0.000 0.748 249 E HN 0.579 nan 8.360 nan 0.000 0.449 250 A N 0.085 122.490 122.820 -0.691 0.000 2.250 250 A HA 0.184 4.504 4.320 0.001 0.000 0.208 250 A C 1.533 178.781 177.584 -0.559 0.000 1.254 250 A CA 0.917 52.107 52.037 -1.411 0.000 0.858 250 A CB -0.780 17.600 19.000 -1.033 0.000 0.820 250 A HN 0.402 nan 8.150 nan 0.000 0.484 251 G N -1.964 106.824 108.800 -0.020 0.000 2.179 251 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 251 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 251 G C 0.061 174.976 174.900 0.025 0.000 0.977 251 G CA 0.268 45.429 45.100 0.102 0.000 0.641 251 G HN 0.447 nan 8.290 nan 0.000 0.533 252 F N 0.442 120.453 119.950 0.102 0.000 2.389 252 F HA 0.652 5.180 4.527 0.000 0.000 0.337 252 F C 0.705 176.600 175.800 0.159 0.000 1.112 252 F CA -0.658 57.369 58.000 0.045 0.000 1.192 252 F CB 0.767 39.726 39.000 -0.068 0.000 1.185 252 F HN 0.195 nan 8.300 nan 0.000 0.552 253 F N 1.269 121.288 119.950 0.116 0.000 2.551 253 F HA 0.502 5.029 4.527 0.001 0.000 0.316 253 F C -1.481 174.058 175.800 -0.436 0.000 1.089 253 F CA -1.803 56.007 58.000 -0.317 0.000 0.915 253 F CB 0.474 39.052 39.000 -0.704 0.000 1.186 253 F HN 0.380 nan 8.300 nan 0.000 0.456 254 Y N 3.073 122.759 120.300 -1.023 0.000 2.402 254 Y HA 0.272 4.822 4.550 0.001 0.000 0.333 254 Y C 1.594 177.297 175.900 -0.329 0.000 1.076 254 Y CA -0.276 57.356 58.100 -0.780 0.000 1.299 254 Y CB 1.473 39.291 38.460 -1.070 0.000 1.197 254 Y HN 0.909 nan 8.280 nan 0.000 0.517 255 T N 1.030 115.299 114.554 -0.474 0.000 3.118 255 T HA 0.187 4.537 4.350 0.001 0.000 0.260 255 T C 1.401 175.783 174.700 -0.530 0.000 1.139 255 T CA 0.704 62.588 62.100 -0.361 0.000 1.085 255 T CB -0.476 68.233 68.868 -0.265 0.000 0.934 255 T HN 1.348 nan 8.240 nan 0.000 0.518 256 G N 0.139 108.201 108.800 -1.229 0.000 2.194 256 G HA2 -0.181 3.780 3.960 0.001 0.000 0.236 256 G HA3 -0.181 3.780 3.960 0.001 0.000 0.236 256 G C -0.039 174.481 174.900 -0.634 0.000 0.987 256 G CA -0.143 44.382 45.100 -0.958 0.000 0.635 256 G HN 0.788 nan 8.290 nan 0.000 0.520 257 V N 0.317 119.908 119.914 -0.537 0.000 2.715 257 V HA 0.841 4.961 4.120 0.001 0.000 0.310 257 V C 1.762 177.872 176.094 0.027 0.000 1.054 257 V CA 0.071 62.272 62.300 -0.165 0.000 0.928 257 V CB 0.874 32.630 31.823 -0.111 0.000 1.007 257 V HN 1.731 nan 8.190 nan 0.000 0.437 258 G N 3.461 112.295 108.800 0.058 0.000 2.672 258 G HA2 -0.333 3.627 3.960 0.001 0.000 0.356 258 G HA3 -0.333 3.627 3.960 0.001 0.000 0.356 258 G C 0.330 175.291 174.900 0.102 0.000 1.312 258 G CA 1.083 46.212 45.100 0.049 0.000 0.980 258 G HN 1.188 nan 8.290 nan 0.000 0.540 259 D N 0.206 120.649 120.400 0.072 0.000 2.670 259 D HA 0.233 4.874 4.640 0.001 0.000 0.255 259 D C 0.579 177.129 176.300 0.417 0.000 1.286 259 D CA -0.348 53.681 54.000 0.049 0.000 0.830 259 D CB -0.257 40.490 40.800 -0.087 0.000 1.065 259 D HN 0.573 nan 8.370 nan 0.000 0.486 260 R N 0.462 121.188 120.500 0.376 0.000 2.221 260 R HA 0.528 4.868 4.340 0.001 0.000 0.327 260 R C 0.121 176.540 176.300 0.198 0.000 1.033 260 R CA -0.733 55.502 56.100 0.225 0.000 0.887 260 R CB 1.845 32.181 30.300 0.059 0.000 1.057 260 R HN 0.128 nan 8.270 nan 0.000 0.455 261 V N -0.041 119.914 119.914 0.069 0.000 3.074 261 V HA 0.699 4.820 4.120 0.001 0.000 0.314 261 V C -0.280 175.646 176.094 -0.279 0.000 1.117 261 V CA -1.201 61.002 62.300 -0.161 0.000 1.014 261 V CB 2.400 34.089 31.823 -0.224 0.000 1.057 261 V HN 0.720 nan 8.190 nan 0.000 0.438 262 R N 0.395 120.565 120.500 -0.551 0.000 2.771 262 R HA 0.643 4.984 4.340 0.001 0.000 0.274 262 R C -1.461 174.751 176.300 -0.147 0.000 0.987 262 R CA -0.463 55.394 56.100 -0.404 0.000 0.908 262 R CB 2.028 31.918 30.300 -0.684 0.000 1.213 262 R HN 1.003 nan 8.270 nan 0.000 0.468 263 C N 3.681 123.067 119.300 0.144 0.000 2.435 263 C HA 0.264 4.725 4.460 0.001 0.000 0.375 263 C C 1.883 177.085 174.990 0.354 0.000 1.281 263 C CA -0.665 58.441 59.018 0.147 0.000 1.963 263 C CB -0.848 26.915 27.740 0.039 0.000 2.490 263 C HN 0.917 nan 8.230 nan 0.000 0.557 264 F N 3.743 123.912 119.950 0.365 0.000 2.365 264 F HA 0.061 4.589 4.527 0.001 0.000 0.300 264 F C 1.987 177.973 175.800 0.309 0.000 1.090 264 F CA 1.575 59.868 58.000 0.489 0.000 1.408 264 F CB -0.578 38.589 39.000 0.279 0.000 1.060 264 F HN 0.538 nan 8.300 nan 0.000 0.534 265 S N 0.305 115.415 115.700 -0.984 0.000 2.324 265 S HA -0.108 4.362 4.470 0.001 0.000 0.210 265 S C 2.247 176.749 174.600 -0.163 0.000 1.027 265 S CA 0.941 58.707 58.200 -0.722 0.000 0.945 265 S CB -0.866 61.852 63.200 -0.804 0.000 0.908 265 S HN 0.671 nan 8.310 nan 0.000 0.496 266 C N 0.602 119.890 119.300 -0.019 0.000 2.468 266 C HA 0.526 4.987 4.460 0.001 0.000 0.277 266 C C 2.013 177.087 174.990 0.141 0.000 1.400 266 C CA 0.198 59.272 59.018 0.093 0.000 1.770 266 C CB -1.086 26.758 27.740 0.173 0.000 1.905 266 C HN 0.849 nan 8.230 nan 0.000 0.519 267 G N 0.309 109.252 108.800 0.237 0.000 2.159 267 G HA2 0.028 3.988 3.960 0.001 0.000 0.256 267 G HA3 0.028 3.988 3.960 0.001 0.000 0.256 267 G C 0.423 175.501 174.900 0.296 0.000 0.977 267 G CA 0.290 45.641 45.100 0.419 0.000 0.652 267 G HN 1.250 nan 8.290 nan 0.000 0.531 268 G N 0.082 109.014 108.800 0.220 0.000 2.441 268 G HA2 0.629 4.589 3.960 0.001 0.000 0.243 268 G HA3 0.629 4.589 3.960 0.001 0.000 0.243 268 G C 0.531 175.510 174.900 0.132 0.000 1.281 268 G CA 0.561 45.767 45.100 0.178 0.000 0.854 268 G HN 1.254 nan 8.290 nan 0.000 0.560 269 G N 0.283 109.126 108.800 0.072 0.000 2.379 269 G HA2 0.598 4.558 3.960 0.001 0.000 0.327 269 G HA3 0.598 4.558 3.960 0.001 0.000 0.327 269 G C -0.682 174.179 174.900 -0.066 0.000 1.145 269 G CA -0.643 44.454 45.100 -0.004 0.000 0.905 269 G HN 0.613 nan 8.290 nan 0.000 0.466 270 L N 2.179 123.327 121.223 -0.125 0.000 2.431 270 L HA 0.698 5.038 4.340 0.001 0.000 0.266 270 L C 0.094 176.849 176.870 -0.193 0.000 0.978 270 L CA -0.812 53.848 54.840 -0.299 0.000 0.822 270 L CB 2.314 44.084 42.059 -0.483 0.000 1.310 270 L HN 0.762 nan 8.230 nan 0.000 0.409 271 M N -0.256 119.143 119.600 -0.334 0.000 3.079 271 M HA 0.617 5.098 4.480 0.001 0.000 0.277 271 M C -1.378 174.742 176.300 -0.301 0.000 1.317 271 M CA -0.567 54.655 55.300 -0.131 0.000 0.793 271 M CB 2.171 34.743 32.600 -0.046 0.000 1.690 271 M HN 0.402 nan 8.290 nan 0.000 0.451 272 D N -0.171 120.179 120.400 -0.085 0.000 2.716 272 D HA -0.148 4.493 4.640 0.001 0.000 0.239 272 D C -1.870 174.348 176.300 -0.138 0.000 1.125 272 D CA 1.097 55.035 54.000 -0.103 0.000 0.681 272 D CB -1.566 39.140 40.800 -0.156 0.000 1.070 272 D HN 0.632 nan 8.370 nan 0.000 0.432 273 W N 1.355 122.594 121.300 -0.102 0.000 2.303 273 W HA 0.266 4.926 4.660 0.001 0.000 0.318 273 W C 1.474 177.963 176.519 -0.051 0.000 1.362 273 W CA -0.175 57.124 57.345 -0.076 0.000 1.234 273 W CB 0.414 29.858 29.460 -0.027 0.000 1.248 273 W HN -0.095 nan 8.180 nan 0.000 0.546 274 N N 2.112 120.909 118.700 0.163 0.000 2.485 274 N HA 0.040 4.780 4.740 0.001 0.000 0.280 274 N C 0.724 176.319 175.510 0.141 0.000 1.205 274 N CA -0.679 52.437 53.050 0.111 0.000 0.959 274 N CB 1.103 39.626 38.487 0.060 0.000 1.206 274 N HN 0.457 nan 8.380 nan 0.000 0.545 275 D N 0.329 120.785 120.400 0.093 0.000 2.191 275 D HA -0.166 4.475 4.640 0.001 0.000 0.195 275 D C -0.019 176.344 176.300 0.104 0.000 1.003 275 D CA 1.474 55.525 54.000 0.085 0.000 0.867 275 D CB -0.024 40.810 40.800 0.056 0.000 0.926 275 D HN 0.396 nan 8.370 nan 0.000 0.450 276 N N 1.629 120.396 118.700 0.112 0.000 2.671 276 N HA 0.063 4.803 4.740 0.001 0.000 0.303 276 N C -0.870 174.740 175.510 0.166 0.000 1.351 276 N CA 0.069 53.193 53.050 0.123 0.000 0.991 276 N CB 0.715 39.262 38.487 0.099 0.000 1.307 276 N HN 0.070 nan 8.380 nan 0.000 0.512 277 D N 1.212 121.748 120.400 0.227 0.000 2.453 277 D HA 0.151 4.792 4.640 0.001 0.000 0.238 277 D C -0.352 176.195 176.300 0.412 0.000 1.088 277 D CA -0.303 53.894 54.000 0.329 0.000 0.854 277 D CB 1.213 42.262 40.800 0.415 0.000 1.076 277 D HN 0.115 nan 8.370 nan 0.000 0.533 278 E N 2.505 122.920 120.200 0.357 0.000 2.229 278 E HA 0.254 4.604 4.350 0.001 0.000 0.283 278 E C -1.818 175.060 176.600 0.463 0.000 1.030 278 E CA -1.890 54.710 56.400 0.334 0.000 0.836 278 E CB 0.765 30.646 29.700 0.302 0.000 1.068 278 E HN 0.034 nan 8.360 nan 0.000 0.401 279 P HA -0.230 nan 4.420 nan 0.000 0.216 279 P C 0.608 178.271 177.300 0.606 0.000 1.167 279 P CA 1.505 64.891 63.100 0.477 0.000 0.914 279 P CB 0.024 31.793 31.700 0.116 0.000 0.793 280 W N 0.159 121.732 121.300 0.456 0.000 2.333 280 W HA -0.175 4.485 4.660 0.000 0.000 0.316 280 W C 2.571 179.405 176.519 0.525 0.000 1.215 280 W CA 1.005 58.610 57.345 0.433 0.000 1.278 280 W CB -0.715 28.892 29.460 0.245 0.000 1.154 280 W HN 0.045 nan 8.180 nan 0.000 0.486 281 E N -0.314 120.321 120.200 0.725 0.000 2.058 281 E HA -0.274 4.076 4.350 0.001 0.000 0.194 281 E C 2.125 179.005 176.600 0.466 0.000 0.997 281 E CA 1.234 57.934 56.400 0.500 0.000 0.801 281 E CB -0.366 29.559 29.700 0.374 0.000 0.746 281 E HN 0.277 nan 8.360 nan 0.000 0.450 282 Q N -0.292 119.809 119.800 0.502 0.000 2.167 282 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 282 Q C 1.890 178.252 176.000 0.603 0.000 0.970 282 Q CA 1.284 57.364 55.803 0.461 0.000 0.855 282 Q CB -0.451 28.351 28.738 0.106 0.000 0.911 282 Q HN 0.571 nan 8.270 nan 0.000 0.438 283 H N -0.048 119.362 119.070 0.567 0.000 2.326 283 H HA -0.016 4.541 4.556 0.001 0.000 0.301 283 H C 1.834 177.424 175.328 0.438 0.000 1.081 283 H CA 1.054 57.429 56.048 0.546 0.000 1.334 283 H CB 0.379 30.430 29.762 0.482 0.000 1.385 283 H HN 0.285 nan 8.280 nan 0.000 0.504 284 A N 0.354 123.498 122.820 0.540 0.000 1.969 284 A HA -0.103 4.218 4.320 0.001 0.000 0.218 284 A C 2.286 180.001 177.584 0.219 0.000 1.169 284 A CA 0.993 53.218 52.037 0.312 0.000 0.635 284 A CB -0.565 18.576 19.000 0.233 0.000 0.810 284 A HN 0.430 nan 8.150 nan 0.000 0.445 285 L N -2.327 119.057 121.223 0.269 0.000 2.044 285 L HA -0.078 4.262 4.340 0.001 0.000 0.205 285 L C 2.096 178.967 176.870 0.003 0.000 1.075 285 L CA 1.626 56.530 54.840 0.105 0.000 0.747 285 L CB -0.188 41.959 42.059 0.147 0.000 0.903 285 L HN 0.634 nan 8.230 nan 0.000 0.435 286 W N -1.615 119.753 121.300 0.113 0.000 2.808 286 W HA 0.293 4.953 4.660 0.000 0.000 0.266 286 W C 0.554 177.147 176.519 0.123 0.000 1.247 286 W CA -0.168 57.229 57.345 0.087 0.000 1.440 286 W CB 0.061 29.549 29.460 0.047 0.000 1.040 286 W HN -0.173 nan 8.180 nan 0.000 0.606 287 L N 1.494 122.969 121.223 0.420 0.000 2.839 287 L HA 0.206 4.547 4.340 0.001 0.000 0.259 287 L C 1.706 178.745 176.870 0.282 0.000 1.369 287 L CA -0.059 54.990 54.840 0.347 0.000 0.845 287 L CB 0.021 42.348 42.059 0.445 0.000 1.181 287 L HN -0.090 nan 8.230 nan 0.000 0.529 288 S N -1.258 114.557 115.700 0.193 0.000 2.474 288 S HA -0.130 4.340 4.470 0.001 0.000 0.235 288 S C 1.448 176.109 174.600 0.101 0.000 0.997 288 S CA 0.569 58.847 58.200 0.130 0.000 0.949 288 S CB -0.016 63.227 63.200 0.072 0.000 0.766 288 S HN 0.505 nan 8.310 nan 0.000 0.517 289 Q N 0.407 120.272 119.800 0.108 0.000 2.403 289 Q HA 0.252 4.592 4.340 0.001 0.000 0.203 289 Q C 0.728 176.790 176.000 0.103 0.000 0.932 289 Q CA -0.113 55.743 55.803 0.089 0.000 0.945 289 Q CB -1.060 27.726 28.738 0.081 0.000 1.045 289 Q HN 0.664 nan 8.270 nan 0.000 0.511 290 C N 1.811 121.187 119.300 0.126 0.000 2.596 290 C HA 0.082 4.543 4.460 0.001 0.000 0.414 290 C C 1.843 176.905 174.990 0.120 0.000 1.396 290 C CA -0.218 58.882 59.018 0.137 0.000 1.698 290 C CB 0.239 28.070 27.740 0.151 0.000 2.572 290 C HN 0.361 nan 8.230 nan 0.000 0.604 291 R N 2.868 123.462 120.500 0.157 0.000 2.090 291 R HA 0.025 4.365 4.340 0.001 0.000 0.228 291 R C 1.656 178.076 176.300 0.200 0.000 1.110 291 R CA 1.424 57.628 56.100 0.174 0.000 0.973 291 R CB -0.602 29.852 30.300 0.257 0.000 0.869 291 R HN 0.884 nan 8.270 nan 0.000 0.440 292 F N -0.102 119.898 119.950 0.084 0.000 2.186 292 F HA -0.121 4.406 4.527 0.001 0.000 0.299 292 F C 1.723 177.589 175.800 0.109 0.000 1.090 292 F CA 1.044 59.113 58.000 0.114 0.000 1.307 292 F CB -0.070 38.968 39.000 0.064 0.000 1.019 292 F HN -0.226 nan 8.300 nan 0.000 0.489 293 V N 0.225 120.153 119.914 0.023 0.000 2.379 293 V HA -0.241 3.879 4.120 0.001 0.000 0.245 293 V C 2.279 178.299 176.094 -0.123 0.000 1.044 293 V CA 1.873 64.141 62.300 -0.054 0.000 1.036 293 V CB -0.652 31.138 31.823 -0.055 0.000 0.664 293 V HN 0.196 nan 8.190 nan 0.000 0.453 294 K N -0.220 120.152 120.400 -0.046 0.000 2.147 294 K HA -0.169 4.151 4.320 0.001 0.000 0.205 294 K C 2.048 178.590 176.600 -0.098 0.000 1.049 294 K CA 1.354 57.614 56.287 -0.046 0.000 0.936 294 K CB -0.250 32.250 32.500 0.001 0.000 0.722 294 K HN 0.301 nan 8.250 nan 0.000 0.446 295 L N 0.414 121.565 121.223 -0.120 0.000 2.049 295 L HA -0.080 4.261 4.340 0.001 0.000 0.203 295 L C 2.034 178.762 176.870 -0.236 0.000 1.074 295 L CA 1.545 56.294 54.840 -0.151 0.000 0.749 295 L CB -0.185 41.801 42.059 -0.121 0.000 0.907 295 L HN 0.070 nan 8.230 nan 0.000 0.439 296 M N -0.676 118.699 119.600 -0.376 0.000 2.123 296 M HA -0.060 4.420 4.480 0.001 0.000 0.263 296 M C 2.028 178.001 176.300 -0.545 0.000 1.069 296 M CA 1.442 56.466 55.300 -0.460 0.000 1.133 296 M CB -1.070 31.170 32.600 -0.600 0.000 1.356 296 M HN 0.136 nan 8.290 nan 0.000 0.415 297 K N -0.033 119.981 120.400 -0.643 0.000 2.356 297 K HA 0.272 4.592 4.320 0.001 0.000 0.195 297 K C 0.685 177.102 176.600 -0.304 0.000 1.037 297 K CA 0.613 56.499 56.287 -0.667 0.000 1.014 297 K CB -0.055 31.940 32.500 -0.842 0.000 0.815 297 K HN 0.490 nan 8.250 nan 0.000 0.507 298 G N 1.448 110.132 108.800 -0.193 0.000 2.758 298 G HA2 -0.256 3.704 3.960 0.001 0.000 0.686 298 G HA3 -0.256 3.704 3.960 0.001 0.000 0.686 298 G C 0.247 175.134 174.900 -0.021 0.000 1.389 298 G CA 0.014 45.057 45.100 -0.094 0.000 0.845 298 G HN 0.139 nan 8.290 nan 0.000 0.572 299 Q N -0.260 119.530 119.800 -0.017 0.000 2.172 299 Q HA 0.163 4.503 4.340 0.001 0.000 0.200 299 Q C 2.830 178.833 176.000 0.005 0.000 0.964 299 Q CA 2.148 57.950 55.803 -0.002 0.000 0.855 299 Q CB -0.236 28.497 28.738 -0.010 0.000 0.918 299 Q HN 0.653 nan 8.270 nan 0.000 0.444 300 L N -0.829 120.399 121.223 0.009 0.000 2.046 300 L HA -0.215 4.125 4.340 0.001 0.000 0.208 300 L C 2.123 179.007 176.870 0.023 0.000 1.077 300 L CA 1.580 56.426 54.840 0.009 0.000 0.747 300 L CB -0.594 41.471 42.059 0.010 0.000 0.896 300 L HN 0.326 nan 8.230 nan 0.000 0.432 301 Y N 0.750 121.007 120.300 -0.072 0.000 2.145 301 Y HA -0.261 4.290 4.550 0.000 0.000 0.286 301 Y C 2.376 178.253 175.900 -0.039 0.000 1.145 301 Y CA 1.610 59.667 58.100 -0.072 0.000 1.148 301 Y CB -0.218 38.162 38.460 -0.134 0.000 0.981 301 Y HN 0.018 nan 8.280 nan 0.000 0.507 302 I N 0.049 120.581 120.570 -0.063 0.000 2.286 302 I HA -0.283 3.888 4.170 0.001 0.000 0.248 302 I C 1.699 177.746 176.117 -0.117 0.000 1.115 302 I CA 1.531 62.770 61.300 -0.102 0.000 1.392 302 I CB -0.387 37.621 38.000 0.014 0.000 1.065 302 I HN 0.227 nan 8.210 nan 0.000 0.418 303 D N 0.151 120.503 120.400 -0.081 0.000 2.162 303 D HA -0.095 4.545 4.640 0.001 0.000 0.203 303 D C 2.217 178.463 176.300 -0.089 0.000 0.967 303 D CA 1.274 55.234 54.000 -0.067 0.000 0.840 303 D CB -0.237 40.539 40.800 -0.040 0.000 0.972 303 D HN 0.228 nan 8.370 nan 0.000 0.482 304 T N 0.404 114.890 114.554 -0.114 0.000 2.904 304 T HA -0.040 4.310 4.350 0.001 0.000 0.267 304 T C 2.202 176.811 174.700 -0.151 0.000 1.059 304 T CA 0.296 62.330 62.100 -0.110 0.000 1.137 304 T CB -0.060 68.756 68.868 -0.087 0.000 0.879 304 T HN -0.042 nan 8.240 nan 0.000 0.467 305 V N 1.522 121.285 119.914 -0.252 0.000 2.343 305 V HA -0.133 3.987 4.120 0.001 0.000 0.247 305 V C 2.765 178.780 176.094 -0.132 0.000 1.051 305 V CA 1.794 63.951 62.300 -0.238 0.000 1.036 305 V CB -0.872 30.744 31.823 -0.346 0.000 0.654 305 V HN 0.527 nan 8.190 nan 0.000 0.451 306 A N -0.465 122.283 122.820 -0.119 0.000 1.970 306 A HA 0.232 4.552 4.320 0.001 0.000 0.216 306 A C 1.960 179.499 177.584 -0.075 0.000 1.170 306 A CA 1.104 53.086 52.037 -0.092 0.000 0.645 306 A CB -0.362 18.588 19.000 -0.082 0.000 0.816 306 A HN 0.561 nan 8.150 nan 0.000 0.447 307 A N -0.578 122.201 122.820 -0.069 0.000 2.648 307 A HA 0.495 4.815 4.320 0.001 0.000 0.269 307 A C 0.400 177.958 177.584 -0.043 0.000 1.392 307 A CA 0.081 52.087 52.037 -0.052 0.000 1.019 307 A CB -0.510 18.463 19.000 -0.045 0.000 1.009 307 A HN 0.314 nan 8.150 nan 0.000 0.565 308 K N 0.782 121.155 120.400 -0.044 0.000 2.795 308 K HA 0.178 4.498 4.320 0.001 0.000 0.303 308 K C -2.766 173.818 176.600 -0.028 0.000 1.196 308 K CA -0.865 55.404 56.287 -0.031 0.000 1.033 308 K CB 0.638 33.123 32.500 -0.024 0.000 1.375 308 K HN 0.192 nan 8.250 nan 0.000 0.420 309 P HA 0.000 nan 4.420 nan 0.000 0.216 309 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 309 P CB 0.000 31.687 31.700 -0.022 0.000 0.726