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 3cm2_1_G DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHC DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGCKYLLEQ KGQEYINNIH LTHSLEECLV DATA SEQUENCE RT 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 254 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.724 174.700 0.041 0.000 1.109 254 T CA 0.000 62.120 62.100 0.033 0.000 1.349 254 T CB 0.000 68.882 68.868 0.023 0.000 0.612 255 N N 2.138 120.878 118.700 0.067 0.000 2.415 255 N HA 0.541 5.281 4.740 -0.000 0.000 0.250 255 N C -0.859 174.720 175.510 0.115 0.000 1.127 255 N CA -0.138 52.977 53.050 0.109 0.000 0.945 255 N CB 0.453 39.038 38.487 0.164 0.000 1.196 255 N HN 0.259 nan 8.380 nan 0.000 0.499 256 L N 2.682 123.901 121.223 -0.006 0.000 2.333 256 L HA 0.607 4.947 4.340 -0.000 0.000 0.263 256 L C -2.193 174.436 176.870 -0.401 0.000 1.014 256 L CA -2.187 52.608 54.840 -0.076 0.000 0.820 256 L CB 1.261 43.304 42.059 -0.026 0.000 1.352 256 L HN 0.288 nan 8.230 nan 0.000 0.421 257 P HA 0.124 nan 4.420 nan 0.000 0.266 257 P C 0.040 177.177 177.300 -0.271 0.000 1.195 257 P CA -0.220 62.547 63.100 -0.556 0.000 0.768 257 P CB 0.734 32.445 31.700 0.019 0.000 0.838 258 R N 2.631 122.980 120.500 -0.252 0.000 2.066 258 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 258 R C 0.729 177.019 176.300 -0.017 0.000 1.131 258 R CA 1.392 57.433 56.100 -0.099 0.000 0.955 258 R CB -0.254 30.004 30.300 -0.070 0.000 0.851 258 R HN 0.388 nan 8.270 nan 0.000 0.432 259 N N -0.152 118.576 118.700 0.047 0.000 2.898 259 N HA 0.199 4.938 4.740 -0.000 0.000 0.245 259 N C -2.363 173.197 175.510 0.083 0.000 1.185 259 N CA -2.313 50.773 53.050 0.059 0.000 0.879 259 N CB 1.405 39.935 38.487 0.072 0.000 1.157 259 N HN -0.070 nan 8.380 nan 0.000 0.503 260 P HA -0.088 nan 4.420 nan 0.000 0.225 260 P C 1.117 178.388 177.300 -0.049 0.000 1.148 260 P CA 0.905 64.028 63.100 0.038 0.000 0.779 260 P CB 0.229 31.936 31.700 0.013 0.000 0.780 261 S N -2.022 113.628 115.700 -0.085 0.000 2.481 261 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 261 S C 1.468 175.939 174.600 -0.214 0.000 0.996 261 S CA 0.718 58.837 58.200 -0.135 0.000 0.942 261 S CB -0.745 62.381 63.200 -0.125 0.000 0.768 261 S HN -0.030 nan 8.310 nan 0.000 0.520 262 M N 0.911 120.351 119.600 -0.267 0.000 2.475 262 M HA 0.452 4.932 4.480 -0.000 0.000 0.283 262 M C 1.765 177.708 176.300 -0.595 0.000 1.165 262 M CA 0.122 55.192 55.300 -0.383 0.000 0.976 262 M CB -0.391 31.866 32.600 -0.572 0.000 1.428 262 M HN 0.491 nan 8.290 nan 0.000 0.495 263 A N 0.539 122.990 122.820 -0.614 0.000 1.930 263 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 263 A C 0.914 178.095 177.584 -0.673 0.000 1.175 263 A CA 1.205 52.643 52.037 -0.998 0.000 0.627 263 A CB -0.499 18.279 19.000 -0.371 0.000 0.815 263 A HN 0.483 nan 8.150 nan 0.000 0.443 264 D N -2.216 117.969 120.400 -0.359 0.000 2.351 264 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 264 D C 0.744 176.953 176.300 -0.151 0.000 1.137 264 D CA -0.432 53.456 54.000 -0.187 0.000 0.879 264 D CB 0.258 40.984 40.800 -0.123 0.000 1.181 264 D HN 0.322 nan 8.370 nan 0.000 0.448 265 Y N 3.365 123.579 120.300 -0.144 0.000 2.165 265 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 265 Y C 1.610 177.488 175.900 -0.037 0.000 1.155 265 Y CA 1.919 59.971 58.100 -0.079 0.000 1.164 265 Y CB 0.106 38.552 38.460 -0.024 0.000 0.978 265 Y HN 0.593 nan 8.280 nan 0.000 0.513 266 E N 0.041 120.188 120.200 -0.089 0.000 2.150 266 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 266 E C 2.363 178.873 176.600 -0.151 0.000 0.985 266 E CA 0.723 57.036 56.400 -0.144 0.000 0.814 266 E CB -0.285 29.417 29.700 0.003 0.000 0.752 266 E HN 0.601 nan 8.360 nan 0.000 0.466 267 A N 1.587 124.319 122.820 -0.146 0.000 1.940 267 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 267 A C 2.044 179.593 177.584 -0.059 0.000 1.176 267 A CA 1.280 53.244 52.037 -0.121 0.000 0.631 267 A CB -0.303 18.595 19.000 -0.169 0.000 0.814 267 A HN 0.091 nan 8.150 nan 0.000 0.446 268 R N -0.533 119.890 120.500 -0.129 0.000 2.062 268 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 268 R C 2.093 178.450 176.300 0.095 0.000 1.125 268 R CA 1.468 57.553 56.100 -0.025 0.000 0.966 268 R CB -0.669 29.628 30.300 -0.005 0.000 0.861 268 R HN 0.712 nan 8.270 nan 0.000 0.433 269 I N -1.420 119.105 120.570 -0.075 0.000 2.335 269 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 269 I C 2.130 178.346 176.117 0.165 0.000 1.129 269 I CA 1.325 62.654 61.300 0.049 0.000 1.402 269 I CB -0.670 37.203 38.000 -0.212 0.000 1.069 269 I HN -0.061 nan 8.210 nan 0.000 0.424 270 F N 2.777 122.704 119.950 -0.038 0.000 2.154 270 F HA -0.274 4.252 4.527 -0.000 0.000 0.301 270 F C 2.678 178.471 175.800 -0.012 0.000 1.087 270 F CA 2.208 60.193 58.000 -0.025 0.000 1.274 270 F CB -0.733 38.232 39.000 -0.059 0.000 1.009 270 F HN 0.335 nan 8.300 nan 0.000 0.485 271 T N -2.573 111.952 114.554 -0.047 0.000 3.035 271 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 271 T C 1.822 176.351 174.700 -0.285 0.000 1.109 271 T CA 1.081 63.053 62.100 -0.214 0.000 1.119 271 T CB -1.035 67.715 68.868 -0.197 0.000 0.900 271 T HN 0.263 nan 8.240 nan 0.000 0.503 272 F N 1.787 121.678 119.950 -0.099 0.000 2.270 272 F HA 0.288 4.815 4.527 -0.000 0.000 0.295 272 F C 2.630 178.464 175.800 0.057 0.000 1.087 272 F CA 0.347 58.321 58.000 -0.043 0.000 1.365 272 F CB -0.911 37.954 39.000 -0.225 0.000 1.056 272 F HN 0.351 nan 8.300 nan 0.000 0.506 273 G N 0.545 109.408 108.800 0.104 0.000 3.130 273 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.309 273 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.309 273 G C 0.996 175.957 174.900 0.101 0.000 1.284 273 G CA 1.666 46.781 45.100 0.025 0.000 1.295 273 G HN 0.301 nan 8.290 nan 0.000 1.019 274 T N 0.529 115.132 114.554 0.083 0.000 3.624 274 T HA 0.227 4.576 4.350 -0.000 0.000 0.231 274 T C 0.206 174.981 174.700 0.125 0.000 0.865 274 T CA -0.162 61.977 62.100 0.066 0.000 0.926 274 T CB -0.245 68.624 68.868 0.001 0.000 1.189 274 T HN 0.411 nan 8.240 nan 0.000 0.640 275 W N 3.252 124.574 121.300 0.036 0.000 2.546 275 W HA 0.272 4.932 4.660 -0.000 0.000 0.323 275 W C 0.140 176.639 176.519 -0.033 0.000 1.272 275 W CA -1.072 56.328 57.345 0.092 0.000 1.404 275 W CB 0.153 29.744 29.460 0.217 0.000 1.411 275 W HN 0.480 nan 8.180 nan 0.000 0.480 276 I N 3.570 123.722 120.570 -0.697 0.000 3.891 276 I HA 0.256 4.426 4.170 -0.000 0.000 0.331 276 I C -0.951 174.628 176.117 -0.896 0.000 1.406 276 I CA -0.151 60.722 61.300 -0.712 0.000 1.139 276 I CB -0.660 36.925 38.000 -0.691 0.000 1.056 276 I HN 0.126 nan 8.210 nan 0.000 0.399 277 Y N 0.486 120.327 120.300 -0.765 0.000 2.496 277 Y HA 0.422 4.972 4.550 -0.000 0.000 0.331 277 Y C 1.927 177.783 175.900 -0.074 0.000 1.140 277 Y CA -0.270 57.539 58.100 -0.484 0.000 1.166 277 Y CB 1.617 39.637 38.460 -0.733 0.000 1.249 277 Y HN 0.087 nan 8.280 nan 0.000 0.479 278 S N -0.766 115.046 115.700 0.186 0.000 2.419 278 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 278 S C 0.503 175.218 174.600 0.191 0.000 1.016 278 S CA 0.395 58.691 58.200 0.160 0.000 0.974 278 S CB -0.555 62.730 63.200 0.142 0.000 0.786 278 S HN 0.293 nan 8.310 nan 0.000 0.492 279 V N 3.712 123.779 119.914 0.254 0.000 2.498 279 V HA 0.207 4.327 4.120 -0.000 0.000 0.279 279 V C 0.622 176.781 176.094 0.109 0.000 1.048 279 V CA -0.961 61.423 62.300 0.140 0.000 0.967 279 V CB 0.978 32.789 31.823 -0.020 0.000 0.988 279 V HN 0.503 nan 8.190 nan 0.000 0.473 280 N N 4.624 123.315 118.700 -0.015 0.000 2.411 280 N HA -0.014 4.726 4.740 -0.000 0.000 0.261 280 N C 1.275 176.574 175.510 -0.352 0.000 1.248 280 N CA 0.035 53.027 53.050 -0.097 0.000 0.885 280 N CB 0.782 39.231 38.487 -0.064 0.000 1.062 280 N HN 0.849 nan 8.380 nan 0.000 0.471 281 K N 2.820 122.924 120.400 -0.493 0.000 2.228 281 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 281 K C 0.822 176.909 176.600 -0.854 0.000 1.051 281 K CA 0.977 56.613 56.287 -1.084 0.000 0.960 281 K CB 0.146 31.973 32.500 -1.122 0.000 0.743 281 K HN 0.405 nan 8.250 nan 0.000 0.458 282 E N 1.585 121.546 120.200 -0.397 0.000 2.072 282 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 282 E C 2.133 178.658 176.600 -0.126 0.000 0.982 282 E CA 1.304 57.606 56.400 -0.163 0.000 0.803 282 E CB 0.012 29.695 29.700 -0.030 0.000 0.755 282 E HN 0.372 nan 8.360 nan 0.000 0.453 283 Q N -0.039 119.660 119.800 -0.170 0.000 2.096 283 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 283 Q C 2.228 178.092 176.000 -0.226 0.000 0.982 283 Q CA 1.161 56.876 55.803 -0.148 0.000 0.850 283 Q CB -0.155 28.523 28.738 -0.099 0.000 0.901 283 Q HN 0.279 nan 8.270 nan 0.000 0.422 284 L N -0.026 120.988 121.223 -0.349 0.000 2.017 284 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 284 L C 2.514 179.337 176.870 -0.079 0.000 1.073 284 L CA 1.139 55.812 54.840 -0.278 0.000 0.745 284 L CB -0.613 41.071 42.059 -0.625 0.000 0.894 284 L HN 0.229 nan 8.230 nan 0.000 0.432 285 A N -0.200 122.489 122.820 -0.218 0.000 1.933 285 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 285 A C 2.379 180.050 177.584 0.145 0.000 1.175 285 A CA 1.565 53.598 52.037 -0.007 0.000 0.628 285 A CB -0.464 18.427 19.000 -0.181 0.000 0.814 285 A HN 0.280 nan 8.150 nan 0.000 0.444 286 R N -0.678 119.908 120.500 0.143 0.000 2.115 286 R HA 0.039 4.378 4.340 -0.000 0.000 0.226 286 R C 2.049 178.307 176.300 -0.069 0.000 1.100 286 R CA 0.988 57.184 56.100 0.159 0.000 0.980 286 R CB -0.295 30.066 30.300 0.100 0.000 0.875 286 R HN 0.469 nan 8.270 nan 0.000 0.445 287 A N -0.523 121.994 122.820 -0.505 0.000 2.239 287 A HA 0.172 4.492 4.320 -0.000 0.000 0.209 287 A C 1.347 178.710 177.584 -0.368 0.000 1.171 287 A CA 0.916 52.250 52.037 -1.171 0.000 0.768 287 A CB -0.285 18.188 19.000 -0.879 0.000 0.790 287 A HN 0.472 nan 8.150 nan 0.000 0.478 288 G N -2.315 106.462 108.800 -0.037 0.000 2.175 288 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 288 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 288 G C -0.046 174.847 174.900 -0.011 0.000 0.982 288 G CA 0.052 45.164 45.100 0.019 0.000 0.641 288 G HN 0.314 nan 8.290 nan 0.000 0.527 289 F N 0.814 120.842 119.950 0.129 0.000 2.389 289 F HA 0.663 5.190 4.527 -0.000 0.000 0.337 289 F C 0.738 176.643 175.800 0.173 0.000 1.112 289 F CA -0.644 57.390 58.000 0.057 0.000 1.192 289 F CB 0.599 39.586 39.000 -0.022 0.000 1.185 289 F HN 0.301 nan 8.300 nan 0.000 0.552 290 Y N 0.011 120.431 120.300 0.200 0.000 2.545 290 Y HA 0.844 5.393 4.550 -0.000 0.000 0.348 290 Y C -0.677 175.028 175.900 -0.325 0.000 1.002 290 Y CA -2.276 55.773 58.100 -0.086 0.000 1.039 290 Y CB 0.577 38.994 38.460 -0.072 0.000 1.271 290 Y HN 0.745 nan 8.280 nan 0.000 0.467 291 A N 3.265 125.650 122.820 -0.725 0.000 2.388 291 A HA 0.431 4.751 4.320 -0.000 0.000 0.257 291 A C 0.346 177.835 177.584 -0.160 0.000 1.095 291 A CA -0.628 51.077 52.037 -0.553 0.000 0.791 291 A CB 0.158 18.697 19.000 -0.768 0.000 1.029 291 A HN 1.033 nan 8.150 nan 0.000 0.489 292 L N 1.831 123.005 121.223 -0.081 0.000 2.477 292 L HA 0.231 4.571 4.340 -0.000 0.000 0.220 292 L C 1.652 178.525 176.870 0.006 0.000 1.106 292 L CA 0.812 55.648 54.840 -0.006 0.000 0.851 292 L CB -0.196 41.851 42.059 -0.020 0.000 0.994 292 L HN 1.146 nan 8.230 nan 0.000 0.462 293 G N 0.793 109.602 108.800 0.014 0.000 2.142 293 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 293 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 293 G C 0.052 174.968 174.900 0.027 0.000 1.015 293 G CA -0.272 44.844 45.100 0.027 0.000 0.716 293 G HN 0.363 nan 8.290 nan 0.000 0.508 294 E N 0.387 120.602 120.200 0.026 0.000 2.873 294 E HA 0.483 4.833 4.350 -0.000 0.000 0.232 294 E C 0.988 177.590 176.600 0.002 0.000 1.123 294 E CA 0.430 56.837 56.400 0.012 0.000 0.809 294 E CB 0.556 30.256 29.700 -0.001 0.000 1.366 294 E HN 1.463 nan 8.360 nan 0.000 0.400 295 G N 3.613 112.426 108.800 0.022 0.000 2.552 295 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.265 295 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.265 295 G C 0.219 174.996 174.900 -0.206 0.000 1.234 295 G CA 0.292 45.373 45.100 -0.031 0.000 0.944 295 G HN 0.575 nan 8.290 nan 0.000 0.568 296 D N 0.833 120.907 120.400 -0.544 0.000 2.538 296 D HA 0.219 4.859 4.640 -0.000 0.000 0.234 296 D C 0.598 176.933 176.300 0.058 0.000 1.191 296 D CA 0.078 53.809 54.000 -0.448 0.000 0.828 296 D CB -0.131 40.169 40.800 -0.833 0.000 0.981 296 D HN 0.608 nan 8.370 nan 0.000 0.490 297 K N 0.410 120.825 120.400 0.024 0.000 2.339 297 K HA 0.346 4.666 4.320 -0.000 0.000 0.286 297 K C 0.024 176.630 176.600 0.011 0.000 1.050 297 K CA -0.468 55.832 56.287 0.022 0.000 0.956 297 K CB 1.619 34.103 32.500 -0.027 0.000 0.990 297 K HN 0.155 nan 8.250 nan 0.000 0.475 298 V N -0.478 119.429 119.914 -0.013 0.000 3.102 298 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 298 V C -0.891 175.121 176.094 -0.137 0.000 1.135 298 V CA -1.087 61.138 62.300 -0.124 0.000 1.022 298 V CB 2.097 33.843 31.823 -0.128 0.000 1.056 298 V HN 0.656 nan 8.190 nan 0.000 0.436 299 K N 0.882 121.116 120.400 -0.278 0.000 2.469 299 K HA 0.593 4.913 4.320 -0.000 0.000 0.254 299 K C -1.364 175.148 176.600 -0.147 0.000 0.939 299 K CA -0.483 55.662 56.287 -0.237 0.000 0.812 299 K CB 2.183 34.419 32.500 -0.440 0.000 1.301 299 K HN 1.042 nan 8.250 nan 0.000 0.433 300 C N 4.181 123.443 119.300 -0.064 0.000 2.585 300 C HA 0.199 4.659 4.460 -0.000 0.000 0.406 300 C C 1.921 176.928 174.990 0.027 0.000 1.312 300 C CA -0.533 58.370 59.018 -0.191 0.000 1.924 300 C CB -1.270 26.261 27.740 -0.347 0.000 2.578 300 C HN 0.924 nan 8.230 nan 0.000 0.580 301 F N 3.567 123.598 119.950 0.135 0.000 2.269 301 F HA -0.053 4.474 4.527 -0.000 0.000 0.301 301 F C 2.109 177.960 175.800 0.084 0.000 1.082 301 F CA 1.960 60.085 58.000 0.208 0.000 1.360 301 F CB -0.815 38.215 39.000 0.051 0.000 1.041 301 F HN 0.821 nan 8.300 nan 0.000 0.512 302 H N 0.683 119.158 119.070 -0.991 0.000 2.337 302 H HA -0.015 4.541 4.556 -0.000 0.000 0.311 302 H C 2.167 177.331 175.328 -0.274 0.000 1.054 302 H CA 1.932 57.517 56.048 -0.772 0.000 1.385 302 H CB -0.224 28.982 29.762 -0.926 0.000 1.437 302 H HN 0.464 nan 8.280 nan 0.000 0.553 303 C N -0.509 118.786 119.300 -0.007 0.000 2.696 303 C HA 0.481 4.941 4.460 -0.000 0.000 0.264 303 C C 1.835 176.774 174.990 -0.084 0.000 1.288 303 C CA 0.530 59.565 59.018 0.027 0.000 1.717 303 C CB -0.238 27.576 27.740 0.123 0.000 1.893 303 C HN 0.757 nan 8.230 nan 0.000 0.577 304 G N 0.613 109.346 108.800 -0.110 0.000 2.184 304 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.264 304 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.264 304 G C 0.509 175.264 174.900 -0.241 0.000 0.975 304 G CA 0.334 45.365 45.100 -0.114 0.000 0.642 304 G HN 1.318 nan 8.290 nan 0.000 0.536 305 G N 0.264 108.791 108.800 -0.455 0.000 2.340 305 G HA2 0.612 4.572 3.960 -0.000 0.000 0.245 305 G HA3 0.612 4.572 3.960 -0.000 0.000 0.245 305 G C 0.506 175.134 174.900 -0.453 0.000 1.294 305 G CA 0.697 45.182 45.100 -1.025 0.000 0.896 305 G HN 1.264 nan 8.290 nan 0.000 0.522 306 G N 0.376 109.022 108.800 -0.256 0.000 2.452 306 G HA2 0.587 4.546 3.960 -0.000 0.000 0.324 306 G HA3 0.587 4.546 3.960 -0.000 0.000 0.324 306 G C -1.339 173.535 174.900 -0.043 0.000 1.214 306 G CA -0.527 44.526 45.100 -0.078 0.000 0.947 306 G HN 0.516 nan 8.290 nan 0.000 0.478 307 L N 0.850 122.009 121.223 -0.107 0.000 2.422 307 L HA 0.764 5.104 4.340 -0.000 0.000 0.264 307 L C 0.286 177.052 176.870 -0.174 0.000 0.984 307 L CA -0.560 54.100 54.840 -0.301 0.000 0.819 307 L CB 2.162 43.935 42.059 -0.476 0.000 1.330 307 L HN 0.712 nan 8.230 nan 0.000 0.410 308 T N -0.719 113.631 114.554 -0.340 0.000 2.838 308 T HA 0.479 4.828 4.350 -0.000 0.000 0.292 308 T C -0.777 173.735 174.700 -0.313 0.000 1.113 308 T CA -0.634 61.360 62.100 -0.177 0.000 1.008 308 T CB 1.810 70.593 68.868 -0.141 0.000 1.259 308 T HN 0.526 nan 8.240 nan 0.000 0.520 309 D N -0.318 120.004 120.400 -0.130 0.000 2.739 309 D HA -0.131 4.509 4.640 -0.000 0.000 0.240 309 D C -1.273 174.960 176.300 -0.111 0.000 1.114 309 D CA 0.233 54.163 54.000 -0.116 0.000 0.695 309 D CB -1.235 39.480 40.800 -0.142 0.000 1.078 309 D HN 0.514 nan 8.370 nan 0.000 0.434 310 W N 1.325 122.563 121.300 -0.103 0.000 2.303 310 W HA 0.360 5.020 4.660 -0.000 0.000 0.318 310 W C 1.205 177.726 176.519 0.003 0.000 1.362 310 W CA -0.348 56.972 57.345 -0.042 0.000 1.234 310 W CB 0.495 29.947 29.460 -0.013 0.000 1.248 310 W HN -0.141 nan 8.180 nan 0.000 0.546 311 K N 4.706 125.232 120.400 0.211 0.000 2.202 311 K HA 0.135 4.455 4.320 -0.000 0.000 0.264 311 K C -1.353 175.376 176.600 0.215 0.000 1.010 311 K CA -1.598 54.791 56.287 0.170 0.000 0.940 311 K CB 0.183 32.751 32.500 0.114 0.000 0.983 311 K HN 0.055 nan 8.250 nan 0.000 0.475 312 P HA -0.156 nan 4.420 nan 0.000 0.218 312 P C 0.457 177.845 177.300 0.146 0.000 1.148 312 P CA 1.164 64.353 63.100 0.150 0.000 0.822 312 P CB 0.238 32.003 31.700 0.109 0.000 0.784 313 S N -2.019 113.764 115.700 0.138 0.000 2.496 313 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 313 S C 0.786 175.487 174.600 0.169 0.000 0.996 313 S CA 0.019 58.297 58.200 0.130 0.000 0.927 313 S CB -0.802 62.458 63.200 0.101 0.000 0.774 313 S HN 0.145 nan 8.310 nan 0.000 0.524 314 E N 2.362 122.695 120.200 0.221 0.000 2.384 314 E HA 0.113 4.463 4.350 -0.000 0.000 0.266 314 E C -0.737 176.075 176.600 0.353 0.000 1.012 314 E CA -0.072 56.498 56.400 0.283 0.000 0.901 314 E CB 0.433 30.316 29.700 0.304 0.000 0.967 314 E HN 0.286 nan 8.360 nan 0.000 0.435 315 D N 4.402 125.009 120.400 0.345 0.000 2.274 315 D HA 0.098 4.738 4.640 -0.000 0.000 0.239 315 D C -1.885 174.708 176.300 0.488 0.000 1.104 315 D CA -2.254 51.960 54.000 0.357 0.000 0.840 315 D CB 1.508 42.504 40.800 0.326 0.000 1.100 315 D HN 0.132 nan 8.370 nan 0.000 0.477 316 P HA -0.139 nan 4.420 nan 0.000 0.215 316 P C 1.139 178.814 177.300 0.626 0.000 1.163 316 P CA 1.348 64.728 63.100 0.468 0.000 0.894 316 P CB 0.068 31.820 31.700 0.087 0.000 0.791 317 W N 0.290 121.869 121.300 0.466 0.000 2.358 317 W HA -0.130 4.530 4.660 -0.000 0.000 0.303 317 W C 2.471 179.299 176.519 0.515 0.000 1.208 317 W CA 0.668 58.266 57.345 0.422 0.000 1.274 317 W CB -0.381 29.208 29.460 0.216 0.000 1.138 317 W HN 0.029 nan 8.180 nan 0.000 0.515 318 E N -0.307 120.328 120.200 0.724 0.000 2.072 318 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 318 E C 2.134 178.985 176.600 0.419 0.000 0.985 318 E CA 0.895 57.596 56.400 0.502 0.000 0.801 318 E CB -0.331 29.587 29.700 0.362 0.000 0.750 318 E HN 0.275 nan 8.360 nan 0.000 0.452 319 Q N -0.021 120.069 119.800 0.483 0.000 2.119 319 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 319 Q C 1.951 178.319 176.000 0.614 0.000 0.972 319 Q CA 1.327 57.398 55.803 0.446 0.000 0.847 319 Q CB -0.518 28.374 28.738 0.256 0.000 0.903 319 Q HN 0.560 nan 8.270 nan 0.000 0.433 320 H N -0.030 119.442 119.070 0.669 0.000 2.321 320 H HA -0.077 4.478 4.556 -0.000 0.000 0.300 320 H C 1.840 177.494 175.328 0.543 0.000 1.087 320 H CA 1.260 57.754 56.048 0.743 0.000 1.319 320 H CB 0.332 30.534 29.762 0.733 0.000 1.379 320 H HN 0.287 nan 8.280 nan 0.000 0.501 321 A N 0.590 123.779 122.820 0.614 0.000 1.929 321 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 321 A C 2.200 179.923 177.584 0.231 0.000 1.176 321 A CA 1.593 53.872 52.037 0.403 0.000 0.628 321 A CB -0.361 18.867 19.000 0.380 0.000 0.816 321 A HN 0.385 nan 8.150 nan 0.000 0.444 322 K N -0.903 119.496 120.400 -0.001 0.000 2.002 322 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 322 K C 1.587 177.965 176.600 -0.370 0.000 1.048 322 K CA 1.968 57.974 56.287 -0.470 0.000 0.930 322 K CB -0.507 31.616 32.500 -0.629 0.000 0.714 322 K HN 0.595 nan 8.250 nan 0.000 0.438 323 W N -0.910 120.267 121.300 -0.206 0.000 2.481 323 W HA 0.096 4.756 4.660 -0.000 0.000 0.293 323 W C 0.318 176.453 176.519 -0.640 0.000 1.201 323 W CA 0.488 57.504 57.345 -0.549 0.000 1.328 323 W CB 0.121 29.049 29.460 -0.887 0.000 1.112 323 W HN -0.040 nan 8.180 nan 0.000 0.546 324 Y N 0.175 120.758 120.300 0.471 0.000 2.511 324 Y HA 0.278 4.828 4.550 -0.000 0.000 0.356 324 Y C -1.696 174.407 175.900 0.339 0.000 1.002 324 Y CA -2.159 56.172 58.100 0.385 0.000 1.127 324 Y CB 0.117 38.817 38.460 0.401 0.000 1.137 324 Y HN -0.194 nan 8.280 nan 0.000 0.652 325 P HA -0.111 nan 4.420 nan 0.000 0.228 325 P C 1.423 178.807 177.300 0.141 0.000 1.151 325 P CA 1.248 64.478 63.100 0.217 0.000 0.770 325 P CB 0.306 32.044 31.700 0.064 0.000 0.786 326 G N -0.602 108.301 108.800 0.172 0.000 2.813 326 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.209 326 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.209 326 G C 0.417 175.390 174.900 0.122 0.000 1.150 326 G CA -0.166 45.007 45.100 0.121 0.000 0.785 326 G HN 0.389 nan 8.290 nan 0.000 0.535 327 C N 1.363 120.762 119.300 0.164 0.000 2.633 327 C HA 0.265 4.725 4.460 -0.000 0.000 0.415 327 C C 2.139 177.117 174.990 -0.020 0.000 1.393 327 C CA -0.394 58.701 59.018 0.128 0.000 1.700 327 C CB 0.382 28.262 27.740 0.232 0.000 2.541 327 C HN 0.490 nan 8.230 nan 0.000 0.603 328 K N 3.459 123.787 120.400 -0.121 0.000 2.097 328 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 328 K C 1.559 177.969 176.600 -0.317 0.000 1.050 328 K CA 1.718 57.865 56.287 -0.233 0.000 0.938 328 K CB -0.339 32.035 32.500 -0.208 0.000 0.718 328 K HN 0.946 nan 8.250 nan 0.000 0.442 329 Y N 1.623 121.538 120.300 -0.641 0.000 2.145 329 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 329 Y C 2.035 177.858 175.900 -0.127 0.000 1.145 329 Y CA 1.454 59.354 58.100 -0.332 0.000 1.148 329 Y CB -0.486 37.792 38.460 -0.302 0.000 0.981 329 Y HN 0.058 nan 8.280 nan 0.000 0.507 330 L N -0.109 120.985 121.223 -0.216 0.000 2.012 330 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 330 L C 2.321 179.004 176.870 -0.313 0.000 1.073 330 L CA 1.923 56.591 54.840 -0.288 0.000 0.748 330 L CB -1.244 40.663 42.059 -0.254 0.000 0.891 330 L HN 0.420 nan 8.230 nan 0.000 0.431 331 L N 0.346 121.448 121.223 -0.201 0.000 1.989 331 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 331 L C 2.587 179.340 176.870 -0.194 0.000 1.071 331 L CA 2.444 57.190 54.840 -0.156 0.000 0.749 331 L CB -0.987 41.015 42.059 -0.095 0.000 0.890 331 L HN 0.662 nan 8.230 nan 0.000 0.431 332 E N -2.080 118.001 120.200 -0.198 0.000 2.358 332 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 332 E C 1.711 178.167 176.600 -0.241 0.000 1.010 332 E CA 0.531 56.828 56.400 -0.171 0.000 0.856 332 E CB -0.317 29.324 29.700 -0.099 0.000 0.795 332 E HN 0.580 nan 8.360 nan 0.000 0.504 333 Q N 0.230 119.795 119.800 -0.392 0.000 2.269 333 Q HA 0.067 4.407 4.340 -0.000 0.000 0.201 333 Q C 1.380 177.029 176.000 -0.586 0.000 0.946 333 Q CA 0.843 56.356 55.803 -0.485 0.000 0.877 333 Q CB 0.479 28.819 28.738 -0.663 0.000 0.963 333 Q HN 0.198 nan 8.270 nan 0.000 0.472 334 K N -1.316 118.727 120.400 -0.595 0.000 2.511 334 K HA 0.268 4.588 4.320 -0.000 0.000 0.206 334 K C 0.563 176.978 176.600 -0.309 0.000 1.333 334 K CA 0.786 56.683 56.287 -0.650 0.000 0.957 334 K CB 1.472 33.332 32.500 -1.068 0.000 1.172 334 K HN 0.178 nan 8.250 nan 0.000 0.547 335 G N 1.996 110.672 108.800 -0.207 0.000 2.712 335 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.686 335 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.686 335 G C 0.374 175.259 174.900 -0.025 0.000 1.321 335 G CA -0.088 44.953 45.100 -0.097 0.000 0.813 335 G HN 0.094 nan 8.290 nan 0.000 0.599 336 Q N 0.002 119.789 119.800 -0.021 0.000 2.061 336 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 336 Q C 2.391 178.399 176.000 0.014 0.000 0.984 336 Q CA 1.927 57.727 55.803 -0.005 0.000 0.846 336 Q CB -0.077 28.652 28.738 -0.016 0.000 0.902 336 Q HN 0.723 nan 8.270 nan 0.000 0.421 337 E N 0.445 120.654 120.200 0.015 0.000 2.038 337 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 337 E C 1.848 178.468 176.600 0.032 0.000 1.000 337 E CA 1.221 57.631 56.400 0.016 0.000 0.803 337 E CB -0.581 29.127 29.700 0.013 0.000 0.750 337 E HN 0.449 nan 8.360 nan 0.000 0.448 338 Y N 1.472 121.736 120.300 -0.061 0.000 2.081 338 Y HA -0.252 4.297 4.550 -0.000 0.000 0.280 338 Y C 2.334 178.225 175.900 -0.016 0.000 1.163 338 Y CA 1.807 59.870 58.100 -0.060 0.000 1.135 338 Y CB -0.396 37.985 38.460 -0.132 0.000 0.970 338 Y HN -0.072 nan 8.280 nan 0.000 0.498 339 I N 0.293 120.928 120.570 0.109 0.000 2.142 339 I HA -0.373 3.797 4.170 -0.000 0.000 0.240 339 I C 1.998 178.147 176.117 0.053 0.000 1.078 339 I CA 1.606 62.963 61.300 0.094 0.000 1.343 339 I CB -0.572 37.495 38.000 0.112 0.000 1.046 339 I HN 0.299 nan 8.210 nan 0.000 0.405 340 N N 0.929 119.638 118.700 0.016 0.000 2.166 340 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 340 N C 1.494 177.006 175.510 0.003 0.000 1.019 340 N CA 1.248 54.304 53.050 0.011 0.000 0.856 340 N CB -0.699 37.781 38.487 -0.012 0.000 0.993 340 N HN 0.465 nan 8.380 nan 0.000 0.426 341 N N 0.612 119.276 118.700 -0.060 0.000 2.084 341 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 341 N C 1.559 177.012 175.510 -0.095 0.000 1.030 341 N CA 0.728 53.726 53.050 -0.087 0.000 0.849 341 N CB 0.025 38.435 38.487 -0.128 0.000 1.012 341 N HN 0.086 nan 8.380 nan 0.000 0.423 342 I N 1.652 122.111 120.570 -0.186 0.000 2.113 342 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 342 I C 2.157 178.231 176.117 -0.072 0.000 1.064 342 I CA 1.684 62.899 61.300 -0.142 0.000 1.320 342 I CB -1.681 36.175 38.000 -0.241 0.000 1.028 342 I HN 0.325 nan 8.210 nan 0.000 0.406 343 H N 0.392 119.414 119.070 -0.081 0.000 2.357 343 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 343 H C 2.475 177.793 175.328 -0.015 0.000 1.082 343 H CA 1.214 57.220 56.048 -0.069 0.000 1.342 343 H CB -0.007 29.703 29.762 -0.086 0.000 1.389 343 H HN 0.301 nan 8.280 nan 0.000 0.511 344 L N 0.105 121.380 121.223 0.086 0.000 2.083 344 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 344 L C 2.627 179.508 176.870 0.020 0.000 1.083 344 L CA 1.128 55.991 54.840 0.038 0.000 0.752 344 L CB -0.592 41.475 42.059 0.013 0.000 0.899 344 L HN 0.198 nan 8.230 nan 0.000 0.433 345 T N -1.835 112.728 114.554 0.015 0.000 2.708 345 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 345 T C 1.819 176.486 174.700 -0.055 0.000 1.037 345 T CA 1.229 63.314 62.100 -0.024 0.000 1.146 345 T CB -0.344 68.502 68.868 -0.036 0.000 0.865 345 T HN 0.412 nan 8.240 nan 0.000 0.435 346 H N 0.688 119.697 119.070 -0.102 0.000 2.387 346 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 346 H C 2.711 177.991 175.328 -0.080 0.000 1.090 346 H CA 1.427 57.408 56.048 -0.112 0.000 1.332 346 H CB -0.063 29.589 29.762 -0.183 0.000 1.386 346 H HN 0.299 nan 8.280 nan 0.000 0.516 347 S N 0.915 116.646 115.700 0.051 0.000 2.368 347 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 347 S C 2.268 176.863 174.600 -0.008 0.000 1.030 347 S CA 0.403 58.612 58.200 0.016 0.000 0.999 347 S CB -0.281 62.931 63.200 0.019 0.000 0.844 347 S HN 0.293 nan 8.310 nan 0.000 0.459 348 L N 1.657 122.871 121.223 -0.016 0.000 2.017 348 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 348 L C 2.668 179.515 176.870 -0.039 0.000 1.073 348 L CA 2.299 57.123 54.840 -0.027 0.000 0.745 348 L CB -0.637 41.404 42.059 -0.030 0.000 0.894 348 L HN 0.428 nan 8.230 nan 0.000 0.432 349 E N -0.084 120.079 120.200 -0.062 0.000 2.106 349 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 349 E C 1.815 178.383 176.600 -0.054 0.000 0.984 349 E CA 1.538 57.894 56.400 -0.073 0.000 0.806 349 E CB -0.280 29.346 29.700 -0.124 0.000 0.750 349 E HN 0.487 nan 8.360 nan 0.000 0.458 350 E N -0.209 119.965 120.200 -0.044 0.000 2.077 350 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 350 E C 2.119 178.705 176.600 -0.024 0.000 0.989 350 E CA 1.180 57.562 56.400 -0.030 0.000 0.800 350 E CB -0.332 29.355 29.700 -0.021 0.000 0.746 350 E HN 0.452 nan 8.360 nan 0.000 0.452 351 C N 0.538 119.825 119.300 -0.022 0.000 2.446 351 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 351 C C 2.457 177.436 174.990 -0.019 0.000 1.275 351 C CA 0.529 59.536 59.018 -0.018 0.000 1.727 351 C CB -0.872 26.859 27.740 -0.015 0.000 2.010 351 C HN 0.352 nan 8.230 nan 0.000 0.486 352 L N 0.006 121.215 121.223 -0.023 0.000 2.313 352 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 352 L C 2.448 179.305 176.870 -0.021 0.000 1.119 352 L CA 0.670 55.497 54.840 -0.022 0.000 0.809 352 L CB -0.343 41.701 42.059 -0.025 0.000 0.933 352 L HN 0.201 nan 8.230 nan 0.000 0.449 353 V N -0.350 119.550 119.914 -0.024 0.000 2.788 353 V HA -0.116 4.004 4.120 -0.000 0.000 0.251 353 V C 2.300 178.384 176.094 -0.016 0.000 1.068 353 V CA 1.239 63.526 62.300 -0.021 0.000 1.090 353 V CB -0.380 31.428 31.823 -0.026 0.000 0.710 353 V HN 0.384 nan 8.190 nan 0.000 0.467 354 R N -0.489 120.002 120.500 -0.016 0.000 2.307 354 R HA 0.127 4.467 4.340 -0.000 0.000 0.199 354 R C 0.593 176.886 176.300 -0.011 0.000 1.000 354 R CA 0.581 56.674 56.100 -0.012 0.000 1.023 354 R CB -0.098 30.195 30.300 -0.012 0.000 0.908 354 R HN 0.568 nan 8.270 nan 0.000 0.473 355 T N 0.000 114.547 114.554 -0.012 0.000 3.816 355 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 355 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 355 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658