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 1mr1_1_C DATA FIRST_RESID 216 DATA SEQUENCE SHMRVYHECF GKCKGLLVPE LYSSPSAACI QCLDCRLMYP PHKFVVHSHK DATA SEQUENCE ALENRTCHWG FDSANWRAYI LLSQDYTGKE EQARLGRCLD DVKEKFD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 216 S C 0.000 174.767 174.600 0.279 0.000 1.055 216 S CA 0.000 58.282 58.200 0.137 0.000 1.107 216 S CB 0.000 63.315 63.200 0.192 0.000 0.593 217 H N 0.240 119.332 119.070 0.036 0.000 4.417 217 H HA -0.038 4.518 4.556 0.000 0.000 0.278 217 H C -0.662 174.714 175.328 0.079 0.000 0.625 217 H CA 0.973 57.055 56.048 0.057 0.000 0.764 217 H CB -0.243 29.560 29.762 0.069 0.000 1.119 217 H HN 0.740 nan 8.280 nan 0.000 0.313 218 M N 2.621 122.345 119.600 0.205 0.000 2.437 218 M HA 0.177 4.657 4.480 0.000 0.000 0.203 218 M C -1.116 175.336 176.300 0.253 0.000 0.957 218 M CA -0.595 54.831 55.300 0.209 0.000 0.872 218 M CB 0.908 33.555 32.600 0.079 0.000 2.556 218 M HN 0.502 nan 8.290 nan 0.000 0.428 219 R N 2.528 123.290 120.500 0.438 0.000 2.480 219 R HA 0.323 4.663 4.340 0.000 0.000 0.303 219 R C -0.817 175.692 176.300 0.348 0.000 0.985 219 R CA 0.058 56.357 56.100 0.331 0.000 1.051 219 R CB 0.315 30.737 30.300 0.204 0.000 0.935 219 R HN 0.472 nan 8.270 nan 0.000 0.410 220 V N 4.520 124.591 119.914 0.262 0.000 3.078 220 V HA 0.611 4.731 4.120 0.000 0.000 0.311 220 V C -1.288 175.045 176.094 0.398 0.000 1.138 220 V CA -0.778 61.678 62.300 0.259 0.000 1.007 220 V CB 2.344 34.225 31.823 0.097 0.000 1.045 220 V HN 0.815 nan 8.190 nan 0.000 0.432 221 Y N 1.996 122.466 120.300 0.283 0.000 2.656 221 Y HA 0.793 5.343 4.550 0.000 0.000 0.334 221 Y C -1.041 175.076 175.900 0.363 0.000 1.179 221 Y CA -1.033 57.255 58.100 0.314 0.000 1.050 221 Y CB 1.422 39.973 38.460 0.151 0.000 1.308 221 Y HN 0.813 nan 8.280 nan 0.000 0.456 222 H N 0.171 119.403 119.070 0.270 0.000 2.930 222 H HA 0.455 5.011 4.556 0.000 0.000 0.371 222 H C -1.625 173.773 175.328 0.116 0.000 1.169 222 H CA -0.686 55.413 56.048 0.085 0.000 1.157 222 H CB 2.645 32.444 29.762 0.062 0.000 1.789 222 H HN 0.979 nan 8.280 nan 0.000 0.547 223 E N 2.258 122.557 120.200 0.166 0.000 2.939 223 E HA 0.286 4.636 4.350 0.000 0.000 0.215 223 E C -0.582 176.023 176.600 0.009 0.000 1.025 223 E CA -0.497 55.931 56.400 0.046 0.000 1.259 223 E CB -0.147 29.608 29.700 0.091 0.000 1.228 223 E HN 0.313 nan 8.360 nan 0.000 0.443 224 C N 0.964 120.382 119.300 0.198 0.000 2.452 224 C HA 0.396 4.856 4.460 0.000 0.000 0.379 224 C C 0.948 175.933 174.990 -0.009 0.000 1.275 224 C CA -0.392 58.545 59.018 -0.135 0.000 2.056 224 C CB -1.423 26.174 27.740 -0.237 0.000 2.506 224 C HN 0.640 nan 8.230 nan 0.000 0.560 225 F N 1.299 121.138 119.950 -0.184 0.000 2.512 225 F HA -0.323 4.205 4.527 0.000 0.000 0.290 225 F C 2.065 177.824 175.800 -0.068 0.000 1.459 225 F CA 1.768 59.740 58.000 -0.046 0.000 1.366 225 F CB -1.686 37.223 39.000 -0.152 0.000 3.242 225 F HN 0.671 nan 8.300 nan 0.000 0.190 226 G N 0.318 109.213 108.800 0.160 0.000 2.462 226 G HA2 0.026 3.986 3.960 0.000 0.000 0.220 226 G HA3 0.026 3.986 3.960 0.000 0.000 0.220 226 G C -0.017 174.838 174.900 -0.076 0.000 1.121 226 G CA 1.406 46.509 45.100 0.006 0.000 0.758 226 G HN 0.687 nan 8.290 nan 0.000 0.559 227 K N -2.806 117.517 120.400 -0.129 0.000 7.455 227 K HA -0.121 4.199 4.320 0.000 0.000 0.613 227 K C -1.090 175.233 176.600 -0.463 0.000 2.565 227 K CA 0.301 56.379 56.287 -0.349 0.000 1.987 227 K CB -1.607 30.779 32.500 -0.188 0.000 2.328 227 K HN 0.414 nan 8.250 nan 0.000 0.309 228 C N 1.104 119.985 119.300 -0.699 0.000 3.303 228 C HA 0.562 5.022 4.460 0.000 0.000 0.340 228 C C -1.635 173.329 174.990 -0.043 0.000 1.274 228 C CA -0.686 58.114 59.018 -0.365 0.000 1.234 228 C CB 1.918 29.405 27.740 -0.421 0.000 1.532 228 C HN 0.774 nan 8.230 nan 0.000 0.483 229 K N 2.065 122.592 120.400 0.212 0.000 2.426 229 K HA 0.799 5.119 4.320 0.000 0.000 0.251 229 K C -0.188 176.651 176.600 0.399 0.000 0.941 229 K CA -0.352 56.154 56.287 0.366 0.000 0.808 229 K CB 2.257 34.873 32.500 0.193 0.000 1.265 229 K HN 1.052 nan 8.250 nan 0.000 0.432 230 G N 0.848 109.829 108.800 0.301 0.000 2.682 230 G HA2 0.534 4.495 3.960 0.000 0.000 0.303 230 G HA3 0.534 4.495 3.960 0.000 0.000 0.303 230 G C -2.071 172.826 174.900 -0.006 0.000 1.341 230 G CA -0.673 44.481 45.100 0.091 0.000 0.784 230 G HN 0.199 nan 8.290 nan 0.000 0.497 231 L N 0.681 121.864 121.223 -0.066 0.000 2.298 231 L HA 0.565 4.905 4.340 0.000 0.000 0.284 231 L C -0.105 176.687 176.870 -0.131 0.000 1.013 231 L CA -0.704 54.100 54.840 -0.060 0.000 0.824 231 L CB 1.038 43.058 42.059 -0.065 0.000 1.221 231 L HN 0.535 nan 8.230 nan 0.000 0.418 232 L N 5.026 126.185 121.223 -0.107 0.000 2.395 232 L HA 0.595 4.935 4.340 0.000 0.000 0.269 232 L C -0.384 176.435 176.870 -0.085 0.000 1.133 232 L CA 0.107 54.866 54.840 -0.136 0.000 0.812 232 L CB 1.338 43.326 42.059 -0.120 0.000 1.125 232 L HN 0.337 nan 8.230 nan 0.000 0.452 233 V N 6.235 126.102 119.914 -0.080 0.000 2.383 233 V HA 0.264 4.384 4.120 0.000 0.000 0.264 233 V C -1.735 174.363 176.094 0.006 0.000 1.001 233 V CA -0.901 61.374 62.300 -0.042 0.000 0.828 233 V CB 0.705 32.489 31.823 -0.064 0.000 1.069 233 V HN 0.718 nan 8.190 nan 0.000 0.451 234 P HA -0.256 nan 4.420 nan 0.000 0.222 234 P C 1.318 178.684 177.300 0.110 0.000 1.159 234 P CA 1.662 64.804 63.100 0.069 0.000 0.920 234 P CB 0.328 32.059 31.700 0.051 0.000 0.793 235 E N -1.318 118.926 120.200 0.074 0.000 2.396 235 E HA -0.121 4.229 4.350 0.000 0.000 0.200 235 E C 1.673 178.322 176.600 0.083 0.000 1.023 235 E CA 0.762 57.206 56.400 0.072 0.000 0.857 235 E CB -0.735 28.995 29.700 0.050 0.000 0.775 235 E HN 0.326 nan 8.360 nan 0.000 0.525 236 L N -1.043 120.238 121.223 0.096 0.000 2.554 236 L HA 0.091 4.431 4.340 0.000 0.000 0.225 236 L C 0.491 177.469 176.870 0.180 0.000 1.104 236 L CA -0.164 54.735 54.840 0.097 0.000 0.866 236 L CB 0.219 42.311 42.059 0.055 0.000 1.047 236 L HN 0.117 nan 8.230 nan 0.000 0.468 237 Y N 1.549 121.889 120.300 0.067 0.000 2.734 237 Y HA -0.001 4.549 4.550 0.000 0.000 0.353 237 Y C 1.604 177.658 175.900 0.256 0.000 1.244 237 Y CA -0.931 57.255 58.100 0.144 0.000 1.950 237 Y CB -0.368 38.180 38.460 0.146 0.000 2.028 237 Y HN 0.089 nan 8.280 nan 0.000 0.421 238 S N -0.571 115.194 115.700 0.109 0.000 2.556 238 S HA 0.220 4.690 4.470 0.000 0.000 0.216 238 S C 0.331 174.898 174.600 -0.055 0.000 0.970 238 S CA 0.210 58.464 58.200 0.090 0.000 0.912 238 S CB -0.222 63.007 63.200 0.049 0.000 0.790 238 S HN 0.418 nan 8.310 nan 0.000 0.504 239 S N -0.565 114.922 115.700 -0.354 0.000 2.550 239 S HA 0.574 5.044 4.470 0.000 0.000 0.270 239 S C -2.915 171.099 174.600 -0.976 0.000 1.145 239 S CA -1.138 56.586 58.200 -0.794 0.000 0.852 239 S CB 1.268 64.242 63.200 -0.376 0.000 1.119 239 S HN -0.109 nan 8.310 nan 0.000 0.465 240 P HA -0.146 nan 4.420 nan 0.000 0.218 240 P C 0.886 178.125 177.300 -0.101 0.000 1.150 240 P CA 1.920 64.707 63.100 -0.522 0.000 0.841 240 P CB -0.025 31.462 31.700 -0.355 0.000 0.784 241 S N -3.288 112.339 115.700 -0.123 0.000 2.651 241 S HA 0.577 5.047 4.470 0.000 0.000 0.246 241 S C 0.411 175.049 174.600 0.062 0.000 1.039 241 S CA -0.625 57.606 58.200 0.052 0.000 1.013 241 S CB -0.241 62.983 63.200 0.040 0.000 0.861 241 S HN 0.072 nan 8.310 nan 0.000 0.485 242 A N 1.462 124.320 122.820 0.063 0.000 2.309 242 A HA 0.818 5.139 4.320 0.000 0.000 0.298 242 A C 0.592 178.224 177.584 0.081 0.000 1.165 242 A CA -0.365 51.708 52.037 0.060 0.000 0.821 242 A CB 0.276 19.305 19.000 0.048 0.000 1.102 242 A HN 0.995 nan 8.150 nan 0.000 0.500 243 A N 1.625 124.455 122.820 0.015 0.000 2.489 243 A HA 0.340 4.660 4.320 0.000 0.000 0.289 243 A C 0.952 178.530 177.584 -0.009 0.000 1.216 243 A CA 0.357 52.382 52.037 -0.020 0.000 0.883 243 A CB -1.321 17.631 19.000 -0.080 0.000 1.110 243 A HN 1.813 nan 8.150 nan 0.000 0.523 244 C N 1.025 120.316 119.300 -0.015 0.000 3.385 244 C HA 0.639 5.099 4.460 0.000 0.000 0.288 244 C C 0.290 175.213 174.990 -0.111 0.000 1.429 244 C CA -0.584 58.417 59.018 -0.028 0.000 1.778 244 C CB -1.893 25.874 27.740 0.044 0.000 2.503 244 C HN 0.592 nan 8.230 nan 0.000 0.646 245 I N 1.934 122.415 120.570 -0.148 0.000 2.474 245 I HA 0.369 4.540 4.170 0.000 0.000 0.294 245 I C -0.529 175.514 176.117 -0.124 0.000 1.005 245 I CA -0.132 61.012 61.300 -0.259 0.000 1.113 245 I CB 1.793 39.446 38.000 -0.578 0.000 1.289 245 I HN 0.287 nan 8.210 nan 0.000 0.436 246 Q N 5.640 125.379 119.800 -0.101 0.000 2.307 246 Q HA 0.283 4.623 4.340 0.000 0.000 0.262 246 Q C -0.836 175.230 176.000 0.110 0.000 0.961 246 Q CA -0.631 55.194 55.803 0.036 0.000 0.882 246 Q CB 1.869 30.608 28.738 0.002 0.000 1.264 246 Q HN 0.817 nan 8.270 nan 0.000 0.446 247 C N 5.866 125.339 119.300 0.289 0.000 2.638 247 C HA 0.104 4.565 4.460 0.000 0.000 0.410 247 C C 1.653 176.800 174.990 0.260 0.000 1.404 247 C CA -0.239 59.006 59.018 0.378 0.000 1.651 247 C CB -1.098 26.975 27.740 0.554 0.000 2.495 247 C HN 1.053 nan 8.230 nan 0.000 0.606 248 L N 4.033 125.388 121.223 0.219 0.000 2.465 248 L HA -0.009 4.331 4.340 0.000 0.000 0.224 248 L C 1.679 178.606 176.870 0.095 0.000 1.145 248 L CA 1.295 56.215 54.840 0.133 0.000 0.834 248 L CB -0.319 41.807 42.059 0.112 0.000 0.944 248 L HN 0.777 nan 8.230 nan 0.000 0.451 249 D N -0.814 119.654 120.400 0.114 0.000 2.320 249 D HA -0.113 4.528 4.640 0.000 0.000 0.228 249 D C 1.913 178.172 176.300 -0.068 0.000 0.978 249 D CA 1.212 55.177 54.000 -0.058 0.000 0.905 249 D CB 0.112 40.738 40.800 -0.290 0.000 1.051 249 D HN 0.444 nan 8.370 nan 0.000 0.471 250 C N -0.200 119.164 119.300 0.108 0.000 2.754 250 C HA 0.439 4.899 4.460 0.000 0.000 0.276 250 C C 0.657 175.754 174.990 0.178 0.000 1.264 250 C CA -0.677 58.442 59.018 0.167 0.000 1.700 250 C CB -0.415 27.561 27.740 0.394 0.000 1.885 250 C HN 0.171 nan 8.230 nan 0.000 0.607 251 R N -0.468 120.132 120.500 0.167 0.000 3.989 251 R HA -0.181 4.159 4.340 0.000 0.000 0.335 251 R C -0.167 176.204 176.300 0.119 0.000 1.223 251 R CA 0.721 56.894 56.100 0.121 0.000 0.962 251 R CB -2.377 27.964 30.300 0.068 0.000 1.393 251 R HN 0.662 nan 8.270 nan 0.000 0.554 252 L N 1.052 122.390 121.223 0.192 0.000 2.379 252 L HA 0.364 4.704 4.340 0.000 0.000 0.269 252 L C 1.007 177.910 176.870 0.055 0.000 1.084 252 L CA -0.750 54.128 54.840 0.064 0.000 0.802 252 L CB 0.719 42.758 42.059 -0.033 0.000 1.175 252 L HN -0.178 nan 8.230 nan 0.000 0.448 253 M N 2.139 121.656 119.600 -0.139 0.000 2.180 253 M HA 0.332 4.812 4.480 0.000 0.000 0.358 253 M C -0.927 175.203 176.300 -0.282 0.000 1.233 253 M CA -0.059 55.179 55.300 -0.103 0.000 1.114 253 M CB 0.459 32.999 32.600 -0.101 0.000 1.594 253 M HN 0.237 nan 8.290 nan 0.000 0.467 254 Y N 2.371 122.611 120.300 -0.100 0.000 2.576 254 Y HA 0.590 5.140 4.550 0.000 0.000 0.346 254 Y C -2.277 173.543 175.900 -0.134 0.000 1.018 254 Y CA -2.375 55.660 58.100 -0.108 0.000 1.050 254 Y CB 1.545 39.975 38.460 -0.050 0.000 1.280 254 Y HN 0.489 nan 8.280 nan 0.000 0.474 255 P HA 0.305 nan 4.420 nan 0.000 0.284 255 P C -2.218 174.955 177.300 -0.211 0.000 1.258 255 P CA -1.608 61.443 63.100 -0.082 0.000 0.824 255 P CB 1.268 32.939 31.700 -0.048 0.000 1.038 256 P HA -0.307 nan 4.420 nan 0.000 0.216 256 P C 1.483 178.375 177.300 -0.680 0.000 1.167 256 P CA 1.963 64.530 63.100 -0.889 0.000 0.933 256 P CB -0.586 29.885 31.700 -2.048 0.000 0.793 257 H N -0.351 118.345 119.070 -0.624 0.000 2.421 257 H HA -0.029 4.527 4.556 0.000 0.000 0.298 257 H C 1.371 176.749 175.328 0.084 0.000 1.087 257 H CA 1.442 57.450 56.048 -0.067 0.000 1.330 257 H CB -0.895 28.960 29.762 0.155 0.000 1.388 257 H HN 0.180 nan 8.280 nan 0.000 0.526 258 K N -0.234 119.839 120.400 -0.545 0.000 2.296 258 K HA -0.031 4.289 4.320 0.000 0.000 0.200 258 K C 1.892 178.489 176.600 -0.004 0.000 1.048 258 K CA 0.483 56.633 56.287 -0.229 0.000 0.966 258 K CB -0.101 32.255 32.500 -0.241 0.000 0.754 258 K HN 0.179 nan 8.250 nan 0.000 0.466 259 F N 2.032 121.893 119.950 -0.149 0.000 2.186 259 F HA -0.153 4.374 4.527 0.000 0.000 0.299 259 F C 1.802 177.519 175.800 -0.138 0.000 1.090 259 F CA 0.885 58.800 58.000 -0.141 0.000 1.307 259 F CB -0.185 38.755 39.000 -0.101 0.000 1.019 259 F HN -0.210 nan 8.300 nan 0.000 0.489 260 V N -0.703 119.046 119.914 -0.275 0.000 3.305 260 V HA -0.058 4.062 4.120 0.000 0.000 0.269 260 V C 1.544 177.425 176.094 -0.355 0.000 1.157 260 V CA 1.260 63.186 62.300 -0.622 0.000 1.157 260 V CB -1.583 30.337 31.823 0.162 0.000 0.772 260 V HN 0.295 nan 8.190 nan 0.000 0.498 261 V N -3.235 116.601 119.914 -0.129 0.000 3.528 261 V HA 0.419 4.539 4.120 0.000 0.000 0.294 261 V C 0.843 176.835 176.094 -0.169 0.000 1.404 261 V CA 0.021 62.236 62.300 -0.142 0.000 1.065 261 V CB -1.069 30.752 31.823 -0.003 0.000 0.904 261 V HN 0.573 nan 8.190 nan 0.000 0.435 262 H N 1.251 120.139 119.070 -0.304 0.000 2.527 262 H HA 0.755 5.311 4.556 0.000 0.000 0.321 262 H C -0.292 174.859 175.328 -0.294 0.000 1.087 262 H CA 0.613 56.450 56.048 -0.352 0.000 1.337 262 H CB 1.396 30.805 29.762 -0.589 0.000 1.440 262 H HN 0.455 nan 8.280 nan 0.000 0.490 263 S N 3.267 118.464 115.700 -0.837 0.000 2.552 263 S HA 0.235 4.705 4.470 0.000 0.000 0.272 263 S C -0.607 173.584 174.600 -0.681 0.000 1.150 263 S CA -0.675 57.140 58.200 -0.641 0.000 0.849 263 S CB 0.763 63.791 63.200 -0.287 0.000 1.113 263 S HN 0.842 nan 8.310 nan 0.000 0.458 264 H N 1.129 120.020 119.070 -0.297 0.000 2.788 264 H HA 0.321 4.877 4.556 0.000 0.000 0.262 264 H C 0.007 175.266 175.328 -0.115 0.000 0.968 264 H CA 0.169 56.112 56.048 -0.175 0.000 1.218 264 H CB 0.279 29.966 29.762 -0.125 0.000 1.443 264 H HN 0.337 nan 8.280 nan 0.000 0.478 265 K N 1.276 121.672 120.400 -0.007 0.000 2.149 265 K HA 0.366 4.686 4.320 0.000 0.000 0.245 265 K C 0.230 176.811 176.600 -0.031 0.000 1.024 265 K CA -0.107 56.168 56.287 -0.020 0.000 0.899 265 K CB 0.585 33.062 32.500 -0.038 0.000 1.038 265 K HN 0.132 nan 8.250 nan 0.000 0.496 266 A N 0.932 123.740 122.820 -0.020 0.000 2.287 266 A HA 0.439 4.759 4.320 0.000 0.000 0.273 266 A C -0.751 176.830 177.584 -0.005 0.000 1.091 266 A CA -0.559 51.468 52.037 -0.016 0.000 0.817 266 A CB 0.163 19.155 19.000 -0.013 0.000 1.069 266 A HN 0.659 nan 8.150 nan 0.000 0.492 267 L N 1.120 122.347 121.223 0.006 0.000 2.276 267 L HA 0.414 4.754 4.340 0.000 0.000 0.286 267 L C -0.074 176.814 176.870 0.031 0.000 1.024 267 L CA -0.482 54.381 54.840 0.039 0.000 0.826 267 L CB 0.745 42.835 42.059 0.053 0.000 1.211 267 L HN 0.841 nan 8.230 nan 0.000 0.422 268 E N 3.504 123.724 120.200 0.033 0.000 2.492 268 E HA -0.073 4.277 4.350 0.000 0.000 0.266 268 E C -0.267 176.351 176.600 0.031 0.000 1.047 268 E CA 0.744 57.157 56.400 0.022 0.000 0.968 268 E CB 0.360 30.067 29.700 0.013 0.000 0.960 268 E HN 0.622 nan 8.360 nan 0.000 0.452 269 N N 1.129 119.837 118.700 0.014 0.000 2.478 269 N HA 0.120 4.860 4.740 0.000 0.000 0.275 269 N C -0.481 175.038 175.510 0.014 0.000 1.221 269 N CA -0.478 52.577 53.050 0.008 0.000 0.979 269 N CB 0.525 39.011 38.487 -0.002 0.000 1.202 269 N HN 0.343 nan 8.380 nan 0.000 0.564 270 R N -0.669 119.836 120.500 0.008 0.000 3.875 270 R HA -0.109 4.231 4.340 0.000 0.000 0.321 270 R C -0.804 175.512 176.300 0.027 0.000 1.196 270 R CA 0.685 56.793 56.100 0.014 0.000 0.868 270 R CB -2.869 27.439 30.300 0.014 0.000 1.333 270 R HN 0.634 nan 8.270 nan 0.000 0.522 271 T N 0.021 114.599 114.554 0.039 0.000 2.791 271 T HA 0.429 4.779 4.350 0.000 0.000 0.288 271 T C 0.174 174.941 174.700 0.111 0.000 0.999 271 T CA -0.459 61.690 62.100 0.083 0.000 0.952 271 T CB 1.993 70.939 68.868 0.130 0.000 0.938 271 T HN 0.166 nan 8.240 nan 0.000 0.444 272 C N 3.710 123.052 119.300 0.069 0.000 2.307 272 C HA 0.387 4.847 4.460 0.000 0.000 0.340 272 C C 0.586 175.592 174.990 0.026 0.000 1.275 272 C CA -0.763 58.200 59.018 -0.093 0.000 1.811 272 C CB -0.777 26.788 27.740 -0.292 0.000 2.372 272 C HN 0.882 nan 8.230 nan 0.000 0.531 273 H N 2.033 120.899 119.070 -0.339 0.000 2.552 273 H HA 0.226 4.783 4.556 0.000 0.000 0.311 273 H C -0.692 174.496 175.328 -0.234 0.000 1.071 273 H CA -0.383 55.506 56.048 -0.265 0.000 1.307 273 H CB 0.972 30.508 29.762 -0.378 0.000 1.416 273 H HN 0.559 nan 8.280 nan 0.000 0.464 274 W N 1.424 122.774 121.300 0.084 0.000 2.587 274 W HA 0.311 4.971 4.660 0.000 0.000 0.324 274 W C 0.593 177.174 176.519 0.102 0.000 1.040 274 W CA -0.556 56.845 57.345 0.092 0.000 1.222 274 W CB 1.699 31.194 29.460 0.059 0.000 1.381 274 W HN 1.011 nan 8.180 nan 0.000 0.483 275 G N 2.885 111.946 108.800 0.434 0.000 2.149 275 G HA2 -0.324 3.636 3.960 0.000 0.000 0.235 275 G HA3 -0.324 3.636 3.960 0.000 0.000 0.235 275 G C -0.712 174.381 174.900 0.321 0.000 1.018 275 G CA -0.412 44.872 45.100 0.307 0.000 0.728 275 G HN 0.404 nan 8.290 nan 0.000 0.508 276 F N 1.569 121.650 119.950 0.217 0.000 2.411 276 F HA 0.657 5.184 4.527 0.000 0.000 0.350 276 F C -0.327 175.661 175.800 0.313 0.000 1.114 276 F CA -1.554 56.605 58.000 0.264 0.000 1.135 276 F CB 1.482 40.626 39.000 0.239 0.000 1.120 276 F HN 0.025 nan 8.300 nan 0.000 0.495 277 D N 3.510 123.544 120.400 -0.610 0.000 2.686 277 D HA 0.127 4.767 4.640 0.000 0.000 0.249 277 D C 0.560 176.506 176.300 -0.592 0.000 1.260 277 D CA -0.065 53.623 54.000 -0.521 0.000 0.910 277 D CB 2.039 42.739 40.800 -0.167 0.000 1.323 277 D HN 0.582 nan 8.370 nan 0.000 0.561 278 S N 2.028 117.406 115.700 -0.536 0.000 2.465 278 S HA -0.153 4.317 4.470 0.000 0.000 0.241 278 S C 1.807 176.541 174.600 0.223 0.000 1.000 278 S CA 0.873 59.083 58.200 0.016 0.000 0.964 278 S CB -0.077 63.267 63.200 0.240 0.000 0.763 278 S HN 0.444 nan 8.310 nan 0.000 0.512 279 A N 2.101 124.945 122.820 0.039 0.000 2.168 279 A HA 0.079 4.399 4.320 0.000 0.000 0.215 279 A C 1.629 179.099 177.584 -0.190 0.000 1.152 279 A CA 0.783 52.833 52.037 0.021 0.000 0.716 279 A CB -0.342 18.636 19.000 -0.037 0.000 0.794 279 A HN 0.558 nan 8.150 nan 0.000 0.465 280 N N -0.017 118.490 118.700 -0.322 0.000 2.238 280 N HA 0.006 4.746 4.740 0.000 0.000 0.222 280 N C 1.113 176.051 175.510 -0.953 0.000 1.133 280 N CA 0.095 52.760 53.050 -0.641 0.000 0.854 280 N CB -0.196 37.902 38.487 -0.648 0.000 1.041 280 N HN 0.908 nan 8.380 nan 0.000 0.510 281 W N 0.955 122.026 121.300 -0.381 0.000 2.389 281 W HA -0.078 4.582 4.660 0.000 0.000 0.267 281 W C 0.914 177.367 176.519 -0.110 0.000 1.219 281 W CA -0.047 57.220 57.345 -0.129 0.000 1.189 281 W CB -0.733 28.814 29.460 0.145 0.000 1.129 281 W HN 0.046 nan 8.180 nan 0.000 0.581 282 R N 0.920 120.898 120.500 -0.870 0.000 2.189 282 R HA -0.003 4.337 4.340 0.000 0.000 0.218 282 R C 2.623 178.756 176.300 -0.278 0.000 1.074 282 R CA 1.441 57.157 56.100 -0.640 0.000 0.991 282 R CB -0.351 29.454 30.300 -0.825 0.000 0.883 282 R HN 0.204 nan 8.270 nan 0.000 0.457 283 A N -0.557 122.044 122.820 -0.364 0.000 2.132 283 A HA 0.010 4.330 4.320 0.000 0.000 0.213 283 A C 1.382 179.024 177.584 0.097 0.000 1.154 283 A CA 0.461 52.389 52.037 -0.181 0.000 0.753 283 A CB -0.137 18.706 19.000 -0.263 0.000 0.826 283 A HN 0.316 nan 8.150 nan 0.000 0.469 284 Y N -0.341 120.019 120.300 0.099 0.000 2.205 284 Y HA 0.269 4.819 4.550 0.000 0.000 0.292 284 Y C 0.707 176.695 175.900 0.146 0.000 1.119 284 Y CA -0.454 57.739 58.100 0.156 0.000 1.117 284 Y CB 0.002 38.604 38.460 0.237 0.000 1.037 284 Y HN -0.009 nan 8.280 nan 0.000 0.510 285 I N 3.312 124.129 120.570 0.410 0.000 2.587 285 I HA -0.035 4.135 4.170 0.000 0.000 0.284 285 I C -0.627 175.549 176.117 0.098 0.000 1.134 285 I CA 0.566 62.048 61.300 0.304 0.000 1.410 285 I CB 0.024 38.271 38.000 0.411 0.000 1.392 285 I HN 0.142 nan 8.210 nan 0.000 0.545 286 L N 6.497 127.643 121.223 -0.128 0.000 2.301 286 L HA 0.510 4.850 4.340 0.000 0.000 0.264 286 L C -0.263 176.555 176.870 -0.086 0.000 1.016 286 L CA -1.037 53.694 54.840 -0.181 0.000 0.821 286 L CB 1.880 43.720 42.059 -0.365 0.000 1.346 286 L HN 0.424 nan 8.230 nan 0.000 0.429 287 L N 1.447 122.705 121.223 0.059 0.000 2.367 287 L HA 0.189 4.529 4.340 0.000 0.000 0.275 287 L C 0.664 177.764 176.870 0.383 0.000 1.129 287 L CA 0.497 55.446 54.840 0.183 0.000 0.839 287 L CB 1.570 43.691 42.059 0.104 0.000 1.133 287 L HN 0.750 nan 8.230 nan 0.000 0.453 288 S N 2.657 118.671 115.700 0.523 0.000 2.550 288 S HA -0.071 4.399 4.470 0.000 0.000 0.285 288 S C 1.098 175.909 174.600 0.353 0.000 1.326 288 S CA -0.114 58.389 58.200 0.505 0.000 1.037 288 S CB 0.594 63.970 63.200 0.294 0.000 0.838 288 S HN 0.698 nan 8.310 nan 0.000 0.519 289 Q N 1.634 121.527 119.800 0.155 0.000 2.369 289 Q HA -0.100 4.240 4.340 0.000 0.000 0.206 289 Q C 1.267 177.280 176.000 0.021 0.000 0.963 289 Q CA 1.361 57.206 55.803 0.070 0.000 0.894 289 Q CB -0.202 28.502 28.738 -0.058 0.000 0.965 289 Q HN 0.902 nan 8.270 nan 0.000 0.475 290 D N -2.113 118.257 120.400 -0.051 0.000 2.347 290 D HA -0.130 4.511 4.640 0.000 0.000 0.213 290 D C 1.301 177.506 176.300 -0.158 0.000 0.985 290 D CA 0.350 54.272 54.000 -0.130 0.000 0.879 290 D CB -0.320 40.354 40.800 -0.209 0.000 0.919 290 D HN 0.141 nan 8.370 nan 0.000 0.526 291 Y N 1.040 121.367 120.300 0.044 0.000 2.097 291 Y HA -0.209 4.341 4.550 0.000 0.000 0.282 291 Y C 1.628 177.547 175.900 0.031 0.000 1.152 291 Y CA 1.513 59.637 58.100 0.041 0.000 1.136 291 Y CB -0.804 37.688 38.460 0.053 0.000 0.975 291 Y HN -0.015 nan 8.280 nan 0.000 0.498 292 T N 0.473 115.133 114.554 0.176 0.000 3.020 292 T HA -0.194 4.156 4.350 0.000 0.000 0.422 292 T C 0.145 174.900 174.700 0.090 0.000 0.773 292 T CA 0.711 62.874 62.100 0.105 0.000 2.679 292 T CB -1.473 67.431 68.868 0.059 0.000 1.462 292 T HN 0.624 nan 8.240 nan 0.000 0.495 293 G N 2.859 111.726 108.800 0.112 0.000 4.184 293 G HA2 0.408 4.368 3.960 0.000 0.000 0.282 293 G HA3 0.408 4.368 3.960 0.000 0.000 0.282 293 G C 0.704 175.646 174.900 0.070 0.000 1.223 293 G CA 0.047 45.198 45.100 0.085 0.000 0.773 293 G HN 0.624 nan 8.290 nan 0.000 0.519 294 K N 0.108 120.540 120.400 0.054 0.000 2.549 294 K HA -0.387 3.933 4.320 0.000 0.000 0.205 294 K C 1.575 178.190 176.600 0.026 0.000 0.985 294 K CA 2.328 58.638 56.287 0.038 0.000 0.888 294 K CB -0.088 32.430 32.500 0.030 0.000 1.087 294 K HN 0.473 nan 8.250 nan 0.000 0.511 295 E N 1.336 121.551 120.200 0.025 0.000 2.051 295 E HA -0.138 4.212 4.350 0.000 0.000 0.189 295 E C 2.064 178.667 176.600 0.005 0.000 0.979 295 E CA 1.582 57.990 56.400 0.014 0.000 0.803 295 E CB -0.144 29.565 29.700 0.015 0.000 0.761 295 E HN 0.515 nan 8.360 nan 0.000 0.451 296 E N -0.028 120.183 120.200 0.017 0.000 2.110 296 E HA -0.233 4.117 4.350 0.000 0.000 0.193 296 E C 2.074 178.634 176.600 -0.066 0.000 0.988 296 E CA 1.186 57.584 56.400 -0.004 0.000 0.804 296 E CB -0.050 29.688 29.700 0.063 0.000 0.745 296 E HN 0.395 nan 8.360 nan 0.000 0.458 297 Q N -0.620 119.171 119.800 -0.015 0.000 2.364 297 Q HA -0.136 4.204 4.340 0.000 0.000 0.209 297 Q C 1.886 177.856 176.000 -0.050 0.000 0.977 297 Q CA 0.938 56.720 55.803 -0.035 0.000 0.885 297 Q CB 0.087 28.852 28.738 0.045 0.000 0.941 297 Q HN 0.315 nan 8.270 nan 0.000 0.464 298 A N 1.104 123.903 122.820 -0.035 0.000 1.878 298 A HA -0.084 4.236 4.320 0.000 0.000 0.213 298 A C 1.995 179.553 177.584 -0.043 0.000 1.192 298 A CA 0.472 52.492 52.037 -0.028 0.000 0.619 298 A CB -0.146 18.846 19.000 -0.013 0.000 0.837 298 A HN 0.175 nan 8.150 nan 0.000 0.446 299 R N -0.036 120.434 120.500 -0.051 0.000 2.073 299 R HA -0.051 4.289 4.340 0.000 0.000 0.234 299 R C 1.998 178.253 176.300 -0.076 0.000 1.134 299 R CA 1.559 57.628 56.100 -0.051 0.000 0.952 299 R CB -0.687 29.586 30.300 -0.046 0.000 0.850 299 R HN 0.447 nan 8.270 nan 0.000 0.433 300 L N -0.012 121.129 121.223 -0.136 0.000 2.093 300 L HA -0.059 4.281 4.340 0.000 0.000 0.208 300 L C 2.587 179.380 176.870 -0.128 0.000 1.085 300 L CA 1.325 56.052 54.840 -0.187 0.000 0.755 300 L CB -0.778 41.025 42.059 -0.427 0.000 0.904 300 L HN 0.396 nan 8.230 nan 0.000 0.435 301 G N -0.262 108.478 108.800 -0.100 0.000 2.394 301 G HA2 -0.260 3.700 3.960 0.000 0.000 0.215 301 G HA3 -0.260 3.700 3.960 0.000 0.000 0.215 301 G C 1.712 176.593 174.900 -0.032 0.000 1.165 301 G CA 0.395 45.466 45.100 -0.049 0.000 0.784 301 G HN 0.152 nan 8.290 nan 0.000 0.535 302 R N 0.193 120.673 120.500 -0.034 0.000 2.083 302 R HA -0.058 4.282 4.340 0.000 0.000 0.237 302 R C 2.481 178.769 176.300 -0.020 0.000 1.137 302 R CA 1.604 57.691 56.100 -0.023 0.000 0.951 302 R CB -1.414 28.872 30.300 -0.022 0.000 0.851 302 R HN 0.316 nan 8.270 nan 0.000 0.434 303 C N -0.343 118.940 119.300 -0.027 0.000 2.440 303 C HA 0.067 4.527 4.460 0.000 0.000 0.278 303 C C 2.543 177.529 174.990 -0.007 0.000 1.295 303 C CA 0.522 59.530 59.018 -0.017 0.000 1.738 303 C CB -1.238 26.488 27.740 -0.023 0.000 1.987 303 C HN 0.619 nan 8.230 nan 0.000 0.492 304 L N 0.393 121.609 121.223 -0.012 0.000 2.017 304 L HA -0.119 4.221 4.340 0.000 0.000 0.208 304 L C 2.328 179.212 176.870 0.022 0.000 1.073 304 L CA 2.096 56.940 54.840 0.007 0.000 0.745 304 L CB -0.808 41.256 42.059 0.009 0.000 0.894 304 L HN 0.391 nan 8.230 nan 0.000 0.432 305 D N 0.161 120.566 120.400 0.008 0.000 2.123 305 D HA -0.205 4.435 4.640 0.000 0.000 0.196 305 D C 1.674 177.979 176.300 0.009 0.000 0.992 305 D CA 1.458 55.460 54.000 0.004 0.000 0.833 305 D CB -0.162 40.634 40.800 -0.007 0.000 0.954 305 D HN 0.393 nan 8.370 nan 0.000 0.455 306 D N 0.019 120.423 120.400 0.006 0.000 2.178 306 D HA -0.089 4.551 4.640 0.000 0.000 0.201 306 D C 2.215 178.534 176.300 0.033 0.000 0.980 306 D CA 0.200 54.202 54.000 0.005 0.000 0.842 306 D CB -0.183 40.615 40.800 -0.003 0.000 0.948 306 D HN 0.076 nan 8.370 nan 0.000 0.472 307 V N 0.688 120.637 119.914 0.058 0.000 2.358 307 V HA -0.206 3.914 4.120 0.000 0.000 0.246 307 V C 2.213 178.433 176.094 0.210 0.000 1.047 307 V CA 1.507 63.876 62.300 0.114 0.000 1.035 307 V CB -0.225 31.606 31.823 0.012 0.000 0.658 307 V HN 0.175 nan 8.190 nan 0.000 0.452 308 K N -0.378 120.113 120.400 0.152 0.000 2.155 308 K HA -0.098 4.222 4.320 0.000 0.000 0.203 308 K C 1.945 178.583 176.600 0.064 0.000 1.052 308 K CA 1.133 57.499 56.287 0.131 0.000 0.948 308 K CB -0.060 32.436 32.500 -0.007 0.000 0.728 308 K HN 0.511 nan 8.250 nan 0.000 0.448 309 E N 0.602 120.821 120.200 0.032 0.000 2.442 309 E HA -0.083 4.267 4.350 0.000 0.000 0.195 309 E C 1.592 178.176 176.600 -0.025 0.000 1.030 309 E CA 0.202 56.598 56.400 -0.006 0.000 0.869 309 E CB 0.290 29.975 29.700 -0.025 0.000 0.857 309 E HN 0.217 nan 8.360 nan 0.000 0.505 310 K N 0.705 121.081 120.400 -0.041 0.000 1.987 310 K HA -0.143 4.177 4.320 0.000 0.000 0.216 310 K C 0.834 177.179 176.600 -0.424 0.000 1.051 310 K CA 1.539 57.638 56.287 -0.314 0.000 0.942 310 K CB -0.041 32.159 32.500 -0.499 0.000 0.722 310 K HN 0.038 nan 8.250 nan 0.000 0.444 311 F N 1.028 121.050 119.950 0.120 0.000 2.708 311 F HA 0.185 4.712 4.527 0.000 0.000 0.300 311 F C 0.608 176.453 175.800 0.075 0.000 1.118 311 F CA -1.033 57.002 58.000 0.058 0.000 1.307 311 F CB 0.164 39.170 39.000 0.009 0.000 0.986 311 F HN 0.064 nan 8.300 nan 0.000 0.522 312 D N 0.000 120.497 120.400 0.162 0.000 6.856 312 D HA 0.000 4.640 4.640 0.000 0.000 0.175 312 D CA 0.000 54.046 54.000 0.076 0.000 0.868 312 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683