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 3eyl_1_A DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHC DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGCKYLLEQ KGQEYINNIH LTHSLEECLV DATA SEQUENCE R 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 0.000 174.732 174.700 0.053 0.000 1.109 254 T CA 0.000 62.127 62.100 0.045 0.000 1.349 254 T CB 0.000 68.889 68.868 0.035 0.000 0.612 255 N N 2.540 121.289 118.700 0.081 0.000 2.868 255 N HA 0.479 5.222 4.740 0.005 0.000 0.252 255 N C -0.390 175.181 175.510 0.102 0.000 1.130 255 N CA -0.264 52.849 53.050 0.105 0.000 1.026 255 N CB 0.390 38.974 38.487 0.162 0.000 1.335 255 N HN 0.432 nan 8.380 nan 0.000 0.516 256 L N 2.535 123.766 121.223 0.014 0.000 2.456 256 L HA 0.239 4.582 4.340 0.005 0.000 0.272 256 L C -1.571 175.140 176.870 -0.263 0.000 1.189 256 L CA -1.639 53.169 54.840 -0.054 0.000 0.846 256 L CB -0.208 41.833 42.059 -0.030 0.000 1.111 256 L HN 0.240 nan 8.230 nan 0.000 0.475 257 P HA 0.060 nan 4.420 nan 0.000 0.268 257 P C -0.070 177.072 177.300 -0.264 0.000 1.204 257 P CA -0.193 62.530 63.100 -0.628 0.000 0.768 257 P CB 0.724 32.289 31.700 -0.226 0.000 0.842 258 R N 1.475 121.831 120.500 -0.240 0.000 2.280 258 R HA -0.009 4.334 4.340 0.005 0.000 0.207 258 R C 0.536 176.822 176.300 -0.023 0.000 1.043 258 R CA 0.683 56.726 56.100 -0.095 0.000 1.006 258 R CB -0.063 30.194 30.300 -0.071 0.000 0.885 258 R HN 0.437 nan 8.270 nan 0.000 0.467 259 N N -0.802 117.908 118.700 0.016 0.000 2.710 259 N HA 0.147 4.890 4.740 0.005 0.000 0.244 259 N C -2.515 173.034 175.510 0.064 0.000 1.321 259 N CA -1.822 51.250 53.050 0.036 0.000 0.758 259 N CB 1.515 40.029 38.487 0.045 0.000 1.284 259 N HN -0.240 nan 8.380 nan 0.000 0.530 260 P HA -0.089 nan 4.420 nan 0.000 0.218 260 P C 1.250 178.522 177.300 -0.047 0.000 1.149 260 P CA 1.075 64.187 63.100 0.020 0.000 0.817 260 P CB 0.248 31.948 31.700 0.001 0.000 0.785 261 S N -1.780 113.872 115.700 -0.081 0.000 2.447 261 S HA -0.058 4.415 4.470 0.005 0.000 0.233 261 S C 1.594 176.079 174.600 -0.191 0.000 1.006 261 S CA 0.982 59.109 58.200 -0.121 0.000 0.957 261 S CB -0.899 62.230 63.200 -0.119 0.000 0.773 261 S HN -0.030 nan 8.310 nan 0.000 0.507 262 M N 1.007 120.459 119.600 -0.247 0.000 2.431 262 M HA 0.439 4.922 4.480 0.005 0.000 0.237 262 M C 1.874 177.819 176.300 -0.592 0.000 1.130 262 M CA 0.034 55.113 55.300 -0.367 0.000 1.002 262 M CB -0.845 31.448 32.600 -0.512 0.000 1.524 262 M HN 0.506 nan 8.290 nan 0.000 0.482 263 A N 0.146 122.632 122.820 -0.557 0.000 2.121 263 A HA -0.068 4.255 4.320 0.005 0.000 0.218 263 A C 0.505 177.706 177.584 -0.638 0.000 1.154 263 A CA 0.911 52.413 52.037 -0.892 0.000 0.679 263 A CB -0.363 18.475 19.000 -0.271 0.000 0.795 263 A HN 0.320 nan 8.150 nan 0.000 0.458 264 D N -2.083 118.092 120.400 -0.376 0.000 2.210 264 D HA 0.284 4.927 4.640 0.005 0.000 0.249 264 D C 0.577 176.781 176.300 -0.161 0.000 1.062 264 D CA -0.463 53.425 54.000 -0.187 0.000 0.891 264 D CB 0.732 41.480 40.800 -0.086 0.000 1.186 264 D HN 0.257 nan 8.370 nan 0.000 0.432 265 Y N 2.206 122.405 120.300 -0.168 0.000 2.145 265 Y HA -0.260 4.293 4.550 0.004 0.000 0.286 265 Y C 1.706 177.518 175.900 -0.147 0.000 1.145 265 Y CA 1.974 59.994 58.100 -0.133 0.000 1.148 265 Y CB 0.226 38.638 38.460 -0.079 0.000 0.981 265 Y HN 0.358 nan 8.280 nan 0.000 0.507 266 E N 0.584 120.703 120.200 -0.136 0.000 2.077 266 E HA -0.156 4.197 4.350 0.005 0.000 0.193 266 E C 2.384 178.830 176.600 -0.257 0.000 0.989 266 E CA 1.292 57.486 56.400 -0.343 0.000 0.800 266 E CB -0.674 28.974 29.700 -0.087 0.000 0.746 266 E HN 0.552 nan 8.360 nan 0.000 0.452 267 A N 1.187 123.987 122.820 -0.033 0.000 1.958 267 A HA -0.286 4.037 4.320 0.005 0.000 0.221 267 A C 2.045 179.591 177.584 -0.064 0.000 1.178 267 A CA 1.886 53.937 52.037 0.024 0.000 0.642 267 A CB -0.404 18.546 19.000 -0.082 0.000 0.816 267 A HN 0.113 nan 8.150 nan 0.000 0.453 268 R N -0.737 119.656 120.500 -0.177 0.000 2.066 268 R HA -0.008 4.335 4.340 0.005 0.000 0.224 268 R C 2.136 178.404 176.300 -0.055 0.000 1.122 268 R CA 1.341 57.376 56.100 -0.109 0.000 0.974 268 R CB -0.643 29.615 30.300 -0.070 0.000 0.871 268 R HN 0.716 nan 8.270 nan 0.000 0.435 269 I N -1.352 119.031 120.570 -0.311 0.000 2.335 269 I HA -0.209 3.964 4.170 0.005 0.000 0.251 269 I C 1.556 177.612 176.117 -0.101 0.000 1.129 269 I CA 1.597 62.748 61.300 -0.248 0.000 1.402 269 I CB -0.588 37.036 38.000 -0.627 0.000 1.069 269 I HN -0.106 nan 8.210 nan 0.000 0.424 270 F N 1.960 121.882 119.950 -0.047 0.000 2.451 270 F HA -0.083 4.447 4.527 0.005 0.000 0.299 270 F C 2.644 178.410 175.800 -0.057 0.000 1.101 270 F CA 1.379 59.355 58.000 -0.039 0.000 1.436 270 F CB -1.352 37.612 39.000 -0.061 0.000 1.074 270 F HN 0.329 nan 8.300 nan 0.000 0.553 271 T N -3.705 110.859 114.554 0.016 0.000 3.113 271 T HA -0.061 4.292 4.350 0.005 0.000 0.256 271 T C 0.924 175.439 174.700 -0.308 0.000 1.131 271 T CA 0.445 62.442 62.100 -0.171 0.000 1.074 271 T CB -0.870 67.821 68.868 -0.295 0.000 0.944 271 T HN 0.130 nan 8.240 nan 0.000 0.516 272 F N 1.690 121.618 119.950 -0.038 0.000 2.986 272 F HA 0.551 5.082 4.527 0.006 0.000 0.297 272 F C 1.916 177.775 175.800 0.098 0.000 1.210 272 F CA -1.114 56.864 58.000 -0.037 0.000 1.346 272 F CB -0.049 38.767 39.000 -0.308 0.000 1.007 272 F HN 0.211 nan 8.300 nan 0.000 0.512 273 G N 0.046 108.977 108.800 0.219 0.000 2.505 273 G HA2 -0.148 3.815 3.960 0.005 0.000 0.214 273 G HA3 -0.148 3.815 3.960 0.005 0.000 0.214 273 G C 0.802 175.820 174.900 0.198 0.000 1.237 273 G CA 0.371 45.583 45.100 0.187 0.000 0.802 273 G HN 0.235 nan 8.290 nan 0.000 0.549 274 T N 1.319 115.981 114.554 0.179 0.000 3.182 274 T HA 0.190 4.543 4.350 0.005 0.000 0.274 274 T C -0.943 173.937 174.700 0.301 0.000 0.997 274 T CA -0.087 62.110 62.100 0.161 0.000 1.082 274 T CB -0.180 68.746 68.868 0.096 0.000 1.005 274 T HN 0.318 nan 8.240 nan 0.000 0.688 275 W N 5.683 127.024 121.300 0.068 0.000 2.453 275 W HA 0.357 5.020 4.660 0.005 0.000 0.310 275 W C -0.193 176.313 176.519 -0.021 0.000 1.000 275 W CA -1.234 56.176 57.345 0.108 0.000 1.367 275 W CB 0.654 30.259 29.460 0.241 0.000 1.269 275 W HN 0.613 nan 8.180 nan 0.000 0.418 276 I N 2.184 122.348 120.570 -0.677 0.000 3.928 276 I HA 0.288 4.461 4.170 0.005 0.000 0.335 276 I C -0.815 174.795 176.117 -0.845 0.000 1.325 276 I CA 0.099 60.989 61.300 -0.683 0.000 1.107 276 I CB -0.499 37.122 38.000 -0.633 0.000 1.014 276 I HN 0.087 nan 8.210 nan 0.000 0.400 277 Y N 0.882 120.687 120.300 -0.824 0.000 2.387 277 Y HA 0.386 4.939 4.550 0.005 0.000 0.330 277 Y C 2.008 177.759 175.900 -0.247 0.000 1.133 277 Y CA -0.083 57.671 58.100 -0.576 0.000 1.152 277 Y CB 1.553 39.540 38.460 -0.788 0.000 1.215 277 Y HN 0.098 nan 8.280 nan 0.000 0.466 278 S N 0.079 115.820 115.700 0.067 0.000 2.400 278 S HA -0.085 4.388 4.470 0.005 0.000 0.232 278 S C 0.591 175.263 174.600 0.120 0.000 1.025 278 S CA 0.563 58.810 58.200 0.078 0.000 0.993 278 S CB -0.599 62.649 63.200 0.080 0.000 0.808 278 S HN 0.354 nan 8.310 nan 0.000 0.478 279 V N 3.733 123.739 119.914 0.154 0.000 2.529 279 V HA 0.086 4.209 4.120 0.005 0.000 0.292 279 V C 0.772 176.943 176.094 0.127 0.000 1.028 279 V CA -0.365 61.992 62.300 0.095 0.000 1.074 279 V CB 0.101 31.893 31.823 -0.053 0.000 0.958 279 V HN 0.555 nan 8.190 nan 0.000 0.481 280 N N 5.391 124.094 118.700 0.005 0.000 2.440 280 N HA -0.017 4.726 4.740 0.005 0.000 0.265 280 N C 1.409 176.752 175.510 -0.278 0.000 1.239 280 N CA -0.503 52.515 53.050 -0.053 0.000 0.909 280 N CB 0.696 39.157 38.487 -0.043 0.000 1.066 280 N HN 0.716 nan 8.380 nan 0.000 0.474 281 K N 4.302 124.472 120.400 -0.382 0.000 2.063 281 K HA -0.211 4.112 4.320 0.005 0.000 0.208 281 K C 0.913 177.059 176.600 -0.756 0.000 1.048 281 K CA 1.665 57.385 56.287 -0.945 0.000 0.928 281 K CB -0.352 31.694 32.500 -0.756 0.000 0.713 281 K HN 0.560 nan 8.250 nan 0.000 0.442 282 E N 1.227 121.216 120.200 -0.352 0.000 2.077 282 E HA -0.147 4.206 4.350 0.005 0.000 0.193 282 E C 2.388 178.928 176.600 -0.100 0.000 0.989 282 E CA 1.497 57.806 56.400 -0.151 0.000 0.800 282 E CB -0.100 29.588 29.700 -0.021 0.000 0.746 282 E HN 0.453 nan 8.360 nan 0.000 0.452 283 Q N 0.056 119.772 119.800 -0.140 0.000 2.084 283 Q HA -0.112 4.231 4.340 0.005 0.000 0.202 283 Q C 2.181 178.062 176.000 -0.198 0.000 0.978 283 Q CA 1.015 56.754 55.803 -0.107 0.000 0.844 283 Q CB -0.042 28.655 28.738 -0.069 0.000 0.898 283 Q HN 0.266 nan 8.270 nan 0.000 0.426 284 L N -0.258 120.763 121.223 -0.337 0.000 2.046 284 L HA -0.201 4.142 4.340 0.005 0.000 0.208 284 L C 2.412 179.215 176.870 -0.111 0.000 1.077 284 L CA 1.111 55.779 54.840 -0.288 0.000 0.747 284 L CB -0.499 41.182 42.059 -0.629 0.000 0.896 284 L HN 0.238 nan 8.230 nan 0.000 0.432 285 A N -0.325 122.346 122.820 -0.249 0.000 1.873 285 A HA -0.203 4.121 4.320 0.005 0.000 0.215 285 A C 2.385 180.023 177.584 0.091 0.000 1.186 285 A CA 1.389 53.375 52.037 -0.086 0.000 0.616 285 A CB -0.499 18.282 19.000 -0.366 0.000 0.823 285 A HN 0.270 nan 8.150 nan 0.000 0.442 286 R N -0.650 119.962 120.500 0.188 0.000 2.105 286 R HA -0.116 4.227 4.340 0.005 0.000 0.239 286 R C 2.027 178.351 176.300 0.040 0.000 1.135 286 R CA 1.160 57.409 56.100 0.248 0.000 0.967 286 R CB -0.332 30.099 30.300 0.218 0.000 0.861 286 R HN 0.493 nan 8.270 nan 0.000 0.442 287 A N -0.626 121.950 122.820 -0.408 0.000 2.235 287 A HA 0.181 4.504 4.320 0.005 0.000 0.208 287 A C 1.297 178.628 177.584 -0.422 0.000 1.172 287 A CA 0.903 52.294 52.037 -1.076 0.000 0.786 287 A CB -0.048 18.350 19.000 -1.003 0.000 0.804 287 A HN 0.503 nan 8.150 nan 0.000 0.479 288 G N -2.149 106.579 108.800 -0.120 0.000 2.194 288 G HA2 -0.221 3.742 3.960 0.005 0.000 0.236 288 G HA3 -0.221 3.742 3.960 0.005 0.000 0.236 288 G C -0.050 174.787 174.900 -0.107 0.000 0.987 288 G CA 0.028 45.065 45.100 -0.106 0.000 0.635 288 G HN 0.324 nan 8.290 nan 0.000 0.520 289 F N 1.108 121.120 119.950 0.103 0.000 2.384 289 F HA 0.675 5.205 4.527 0.005 0.000 0.338 289 F C 0.655 176.547 175.800 0.153 0.000 1.103 289 F CA -0.952 57.073 58.000 0.042 0.000 1.157 289 F CB 0.654 39.640 39.000 -0.024 0.000 1.167 289 F HN 0.289 nan 8.300 nan 0.000 0.529 290 Y N 0.224 120.632 120.300 0.180 0.000 2.499 290 Y HA 0.854 5.407 4.550 0.005 0.000 0.347 290 Y C -0.441 175.267 175.900 -0.320 0.000 0.987 290 Y CA -2.158 55.863 58.100 -0.132 0.000 1.044 290 Y CB 0.489 38.869 38.460 -0.133 0.000 1.245 290 Y HN 0.770 nan 8.280 nan 0.000 0.461 291 A N 3.125 125.452 122.820 -0.821 0.000 2.366 291 A HA 0.431 4.754 4.320 0.005 0.000 0.249 291 A C 0.185 177.661 177.584 -0.180 0.000 1.084 291 A CA -0.559 51.144 52.037 -0.557 0.000 0.794 291 A CB 0.168 18.704 19.000 -0.774 0.000 1.034 291 A HN 1.025 nan 8.150 nan 0.000 0.491 292 L N 1.251 122.441 121.223 -0.056 0.000 2.728 292 L HA 0.270 4.613 4.340 0.005 0.000 0.238 292 L C 1.459 178.354 176.870 0.042 0.000 1.143 292 L CA 0.529 55.377 54.840 0.013 0.000 0.937 292 L CB -0.135 41.923 42.059 -0.002 0.000 1.225 292 L HN 1.156 nan 8.230 nan 0.000 0.507 293 G N 1.066 109.902 108.800 0.060 0.000 2.273 293 G HA2 -0.266 3.697 3.960 0.005 0.000 0.280 293 G HA3 -0.266 3.697 3.960 0.005 0.000 0.280 293 G C 0.004 174.954 174.900 0.083 0.000 1.047 293 G CA 0.292 45.440 45.100 0.080 0.000 0.869 293 G HN 0.394 nan 8.290 nan 0.000 0.502 294 E N -0.697 119.565 120.200 0.103 0.000 2.406 294 E HA 0.480 4.833 4.350 0.005 0.000 0.297 294 E C 0.927 177.579 176.600 0.087 0.000 0.917 294 E CA 0.541 56.987 56.400 0.076 0.000 0.795 294 E CB 0.947 30.673 29.700 0.044 0.000 1.285 294 E HN 1.514 nan 8.360 nan 0.000 0.400 295 G N 4.782 113.633 108.800 0.085 0.000 2.602 295 G HA2 -0.351 3.612 3.960 0.005 0.000 0.317 295 G HA3 -0.351 3.612 3.960 0.005 0.000 0.317 295 G C 0.399 175.303 174.900 0.006 0.000 1.327 295 G CA 0.916 46.051 45.100 0.058 0.000 0.971 295 G HN 0.716 nan 8.290 nan 0.000 0.540 296 D N 0.541 120.795 120.400 -0.243 0.000 2.368 296 D HA 0.130 4.773 4.640 0.005 0.000 0.218 296 D C 0.667 177.054 176.300 0.145 0.000 1.112 296 D CA -0.009 53.810 54.000 -0.302 0.000 0.834 296 D CB -0.144 40.148 40.800 -0.848 0.000 0.953 296 D HN 0.608 nan 8.370 nan 0.000 0.505 297 K N 0.672 121.119 120.400 0.079 0.000 2.504 297 K HA 0.156 4.479 4.320 0.005 0.000 0.278 297 K C 0.208 176.844 176.600 0.060 0.000 1.025 297 K CA 0.235 56.557 56.287 0.058 0.000 1.093 297 K CB 0.779 33.283 32.500 0.007 0.000 0.873 297 K HN 0.154 nan 8.250 nan 0.000 0.483 298 V N -0.240 119.687 119.914 0.022 0.000 3.040 298 V HA 0.630 4.753 4.120 0.005 0.000 0.312 298 V C -0.750 175.248 176.094 -0.160 0.000 1.115 298 V CA -1.061 61.177 62.300 -0.103 0.000 0.998 298 V CB 2.097 33.879 31.823 -0.068 0.000 1.042 298 V HN 0.688 nan 8.190 nan 0.000 0.433 299 K N 1.142 121.337 120.400 -0.340 0.000 2.469 299 K HA 0.662 4.986 4.320 0.005 0.000 0.254 299 K C -1.271 175.208 176.600 -0.203 0.000 0.939 299 K CA -0.517 55.578 56.287 -0.320 0.000 0.812 299 K CB 2.072 34.256 32.500 -0.526 0.000 1.301 299 K HN 1.121 nan 8.250 nan 0.000 0.433 300 C N 5.397 124.668 119.300 -0.048 0.000 2.415 300 C HA 0.293 4.757 4.460 0.005 0.000 0.369 300 C C 1.827 176.839 174.990 0.036 0.000 1.279 300 C CA -0.680 58.245 59.018 -0.156 0.000 1.886 300 C CB -1.290 26.228 27.740 -0.369 0.000 2.468 300 C HN 0.936 nan 8.230 nan 0.000 0.553 301 F N 3.758 123.797 119.950 0.149 0.000 2.216 301 F HA -0.052 4.478 4.527 0.005 0.000 0.300 301 F C 2.096 177.927 175.800 0.050 0.000 1.085 301 F CA 1.952 60.058 58.000 0.176 0.000 1.326 301 F CB -0.854 38.153 39.000 0.011 0.000 1.027 301 F HN 0.819 nan 8.300 nan 0.000 0.497 302 H N 1.058 119.404 119.070 -1.207 0.000 2.268 302 H HA -0.072 4.487 4.556 0.005 0.000 0.313 302 H C 2.431 177.571 175.328 -0.314 0.000 1.056 302 H CA 2.243 57.775 56.048 -0.860 0.000 1.369 302 H CB -0.534 28.655 29.762 -0.956 0.000 1.422 302 H HN 0.448 nan 8.280 nan 0.000 0.520 303 C N 0.162 119.460 119.300 -0.003 0.000 2.500 303 C HA 0.351 4.814 4.460 0.005 0.000 0.273 303 C C 1.850 176.785 174.990 -0.091 0.000 1.428 303 C CA 0.555 59.588 59.018 0.024 0.000 1.766 303 C CB -0.751 27.050 27.740 0.102 0.000 1.817 303 C HN 0.841 nan 8.230 nan 0.000 0.543 304 G N 0.331 109.056 108.800 -0.126 0.000 2.148 304 G HA2 0.010 3.973 3.960 0.005 0.000 0.254 304 G HA3 0.010 3.973 3.960 0.005 0.000 0.254 304 G C 0.426 175.170 174.900 -0.260 0.000 0.981 304 G CA 0.279 45.303 45.100 -0.126 0.000 0.670 304 G HN 1.293 nan 8.290 nan 0.000 0.528 305 G N 0.040 108.543 108.800 -0.495 0.000 2.365 305 G HA2 0.628 4.591 3.960 0.005 0.000 0.249 305 G HA3 0.628 4.591 3.960 0.005 0.000 0.249 305 G C 0.550 175.185 174.900 -0.442 0.000 1.288 305 G CA 0.579 45.018 45.100 -1.101 0.000 0.887 305 G HN 1.228 nan 8.290 nan 0.000 0.524 306 G N 0.213 108.876 108.800 -0.228 0.000 2.388 306 G HA2 0.578 4.541 3.960 0.005 0.000 0.330 306 G HA3 0.578 4.541 3.960 0.005 0.000 0.330 306 G C -1.230 173.649 174.900 -0.035 0.000 1.142 306 G CA -0.446 44.610 45.100 -0.074 0.000 0.908 306 G HN 0.511 nan 8.290 nan 0.000 0.473 307 L N 0.835 121.982 121.223 -0.127 0.000 2.409 307 L HA 0.791 5.134 4.340 0.005 0.000 0.262 307 L C 0.271 177.008 176.870 -0.223 0.000 0.992 307 L CA -0.447 54.215 54.840 -0.297 0.000 0.817 307 L CB 2.333 44.143 42.059 -0.416 0.000 1.350 307 L HN 0.765 nan 8.230 nan 0.000 0.411 308 T N -1.193 113.105 114.554 -0.426 0.000 2.731 308 T HA 0.380 4.733 4.350 0.005 0.000 0.300 308 T C -0.871 173.583 174.700 -0.410 0.000 1.283 308 T CA -0.770 61.174 62.100 -0.260 0.000 1.005 308 T CB 1.654 70.412 68.868 -0.182 0.000 1.420 308 T HN 0.587 nan 8.240 nan 0.000 0.503 309 D N 0.203 120.485 120.400 -0.197 0.000 2.737 309 D HA -0.133 4.510 4.640 0.005 0.000 0.238 309 D C -1.180 175.023 176.300 -0.162 0.000 1.157 309 D CA 0.385 54.291 54.000 -0.158 0.000 0.694 309 D CB -0.566 40.133 40.800 -0.168 0.000 1.021 309 D HN 0.481 nan 8.370 nan 0.000 0.420 310 W N 1.759 122.990 121.300 -0.116 0.000 2.303 310 W HA 0.237 4.899 4.660 0.004 0.000 0.318 310 W C 1.277 177.786 176.519 -0.016 0.000 1.362 310 W CA -0.275 57.039 57.345 -0.052 0.000 1.234 310 W CB 0.549 29.992 29.460 -0.029 0.000 1.248 310 W HN -0.204 nan 8.180 nan 0.000 0.546 311 K N 4.817 125.341 120.400 0.207 0.000 2.144 311 K HA 0.199 4.522 4.320 0.005 0.000 0.270 311 K C -1.362 175.347 176.600 0.182 0.000 1.005 311 K CA -2.061 54.315 56.287 0.149 0.000 0.932 311 K CB 0.297 32.853 32.500 0.093 0.000 1.021 311 K HN 0.071 nan 8.250 nan 0.000 0.462 312 P HA -0.263 nan 4.420 nan 0.000 0.225 312 P C 0.498 177.875 177.300 0.129 0.000 1.154 312 P CA 1.888 65.059 63.100 0.117 0.000 0.933 312 P CB 0.102 31.853 31.700 0.084 0.000 0.790 313 S N -2.512 113.264 115.700 0.127 0.000 2.581 313 S HA 0.283 4.757 4.470 0.005 0.000 0.245 313 S C 0.059 174.753 174.600 0.158 0.000 1.115 313 S CA -0.620 57.656 58.200 0.125 0.000 1.093 313 S CB -0.469 62.788 63.200 0.095 0.000 0.853 313 S HN 0.081 nan 8.310 nan 0.000 0.479 314 E N 1.551 121.883 120.200 0.219 0.000 2.216 314 E HA 0.304 4.657 4.350 0.005 0.000 0.279 314 E C -1.254 175.548 176.600 0.336 0.000 0.997 314 E CA -0.632 55.935 56.400 0.278 0.000 0.817 314 E CB 0.939 30.833 29.700 0.324 0.000 1.096 314 E HN 0.278 nan 8.360 nan 0.000 0.393 315 D N 3.712 124.307 120.400 0.326 0.000 2.313 315 D HA 0.137 4.781 4.640 0.005 0.000 0.239 315 D C -1.909 174.675 176.300 0.473 0.000 1.142 315 D CA -2.394 51.816 54.000 0.350 0.000 0.847 315 D CB 1.423 42.422 40.800 0.332 0.000 1.082 315 D HN 0.058 nan 8.370 nan 0.000 0.480 316 P HA -0.113 nan 4.420 nan 0.000 0.216 316 P C 1.021 178.668 177.300 0.578 0.000 1.150 316 P CA 1.241 64.625 63.100 0.474 0.000 0.843 316 P CB 0.084 31.848 31.700 0.106 0.000 0.787 317 W N 0.302 121.885 121.300 0.472 0.000 2.378 317 W HA -0.114 4.549 4.660 0.004 0.000 0.313 317 W C 2.521 179.351 176.519 0.519 0.000 1.197 317 W CA 0.751 58.352 57.345 0.427 0.000 1.304 317 W CB -0.604 28.987 29.460 0.218 0.000 1.148 317 W HN -0.003 nan 8.180 nan 0.000 0.494 318 E N -0.150 120.482 120.200 0.720 0.000 2.049 318 E HA -0.287 4.066 4.350 0.005 0.000 0.198 318 E C 2.160 179.000 176.600 0.399 0.000 1.007 318 E CA 1.347 58.032 56.400 0.475 0.000 0.809 318 E CB -0.359 29.521 29.700 0.300 0.000 0.749 318 E HN 0.230 nan 8.360 nan 0.000 0.450 319 Q N -0.288 119.777 119.800 0.442 0.000 2.124 319 Q HA -0.186 4.157 4.340 0.005 0.000 0.202 319 Q C 1.960 178.323 176.000 0.604 0.000 0.977 319 Q CA 1.393 57.446 55.803 0.417 0.000 0.850 319 Q CB -0.505 28.401 28.738 0.279 0.000 0.901 319 Q HN 0.567 nan 8.270 nan 0.000 0.429 320 H N 0.036 119.497 119.070 0.651 0.000 2.321 320 H HA -0.081 4.478 4.556 0.005 0.000 0.300 320 H C 1.880 177.547 175.328 0.565 0.000 1.087 320 H CA 1.322 57.821 56.048 0.752 0.000 1.319 320 H CB 0.314 30.501 29.762 0.709 0.000 1.379 320 H HN 0.291 nan 8.280 nan 0.000 0.501 321 A N 0.909 124.112 122.820 0.639 0.000 1.898 321 A HA -0.145 4.178 4.320 0.005 0.000 0.216 321 A C 2.248 180.014 177.584 0.304 0.000 1.181 321 A CA 1.456 53.758 52.037 0.441 0.000 0.620 321 A CB -0.490 18.765 19.000 0.424 0.000 0.819 321 A HN 0.453 nan 8.150 nan 0.000 0.442 322 K N -1.340 119.114 120.400 0.090 0.000 2.020 322 K HA -0.224 4.099 4.320 0.005 0.000 0.212 322 K C 1.797 178.185 176.600 -0.354 0.000 1.050 322 K CA 2.073 58.153 56.287 -0.345 0.000 0.929 322 K CB -0.295 31.867 32.500 -0.563 0.000 0.714 322 K HN 0.673 nan 8.250 nan 0.000 0.443 323 W N -1.038 120.219 121.300 -0.072 0.000 2.539 323 W HA 0.061 4.723 4.660 0.004 0.000 0.281 323 W C 0.255 176.434 176.519 -0.567 0.000 1.220 323 W CA -0.098 56.991 57.345 -0.428 0.000 1.332 323 W CB 0.349 29.390 29.460 -0.698 0.000 1.095 323 W HN -0.011 nan 8.180 nan 0.000 0.571 324 Y N 0.442 121.019 120.300 0.463 0.000 2.511 324 Y HA 0.254 4.807 4.550 0.005 0.000 0.356 324 Y C -1.695 174.396 175.900 0.318 0.000 1.002 324 Y CA -2.101 56.224 58.100 0.375 0.000 1.127 324 Y CB 0.254 38.959 38.460 0.409 0.000 1.137 324 Y HN -0.205 nan 8.280 nan 0.000 0.652 325 P HA -0.119 nan 4.420 nan 0.000 0.222 325 P C 1.574 178.949 177.300 0.125 0.000 1.147 325 P CA 1.328 64.529 63.100 0.168 0.000 0.790 325 P CB 0.305 31.965 31.700 -0.067 0.000 0.780 326 G N -0.398 108.491 108.800 0.148 0.000 2.776 326 G HA2 -0.149 3.814 3.960 0.005 0.000 0.209 326 G HA3 -0.149 3.814 3.960 0.005 0.000 0.209 326 G C 0.462 175.429 174.900 0.111 0.000 1.145 326 G CA -0.186 44.980 45.100 0.110 0.000 0.791 326 G HN 0.390 nan 8.290 nan 0.000 0.530 327 C N 1.149 120.536 119.300 0.145 0.000 2.651 327 C HA 0.293 4.756 4.460 0.005 0.000 0.410 327 C C 2.175 177.137 174.990 -0.046 0.000 1.372 327 C CA -0.501 58.576 59.018 0.098 0.000 1.707 327 C CB 0.100 27.949 27.740 0.181 0.000 2.501 327 C HN 0.598 nan 8.230 nan 0.000 0.598 328 K N 3.785 124.096 120.400 -0.148 0.000 2.057 328 K HA -0.194 4.129 4.320 0.005 0.000 0.207 328 K C 1.641 178.055 176.600 -0.309 0.000 1.049 328 K CA 1.993 58.132 56.287 -0.247 0.000 0.931 328 K CB -0.369 31.968 32.500 -0.271 0.000 0.714 328 K HN 0.924 nan 8.250 nan 0.000 0.440 329 Y N 1.524 121.453 120.300 -0.618 0.000 2.128 329 Y HA -0.280 4.273 4.550 0.005 0.000 0.284 329 Y C 1.984 177.818 175.900 -0.111 0.000 1.154 329 Y CA 1.777 59.691 58.100 -0.310 0.000 1.149 329 Y CB -0.508 37.795 38.460 -0.262 0.000 0.976 329 Y HN 0.149 nan 8.280 nan 0.000 0.505 330 L N -0.053 121.068 121.223 -0.171 0.000 2.042 330 L HA -0.196 4.147 4.340 0.005 0.000 0.210 330 L C 2.260 178.979 176.870 -0.252 0.000 1.076 330 L CA 1.992 56.715 54.840 -0.195 0.000 0.749 330 L CB -1.123 40.792 42.059 -0.239 0.000 0.893 330 L HN 0.418 nan 8.230 nan 0.000 0.432 331 L N -0.290 120.824 121.223 -0.182 0.000 2.046 331 L HA -0.201 4.142 4.340 0.005 0.000 0.208 331 L C 2.378 179.133 176.870 -0.191 0.000 1.077 331 L CA 1.900 56.651 54.840 -0.149 0.000 0.747 331 L CB -0.651 41.352 42.059 -0.093 0.000 0.896 331 L HN 0.416 nan 8.230 nan 0.000 0.432 332 E N -1.389 118.680 120.200 -0.219 0.000 2.152 332 E HA -0.179 4.175 4.350 0.005 0.000 0.192 332 E C 2.095 178.532 176.600 -0.272 0.000 0.983 332 E CA 0.773 57.052 56.400 -0.201 0.000 0.818 332 E CB 0.049 29.661 29.700 -0.147 0.000 0.758 332 E HN 0.534 nan 8.360 nan 0.000 0.467 333 Q N 0.139 119.686 119.800 -0.421 0.000 2.123 333 Q HA -0.017 4.326 4.340 0.005 0.000 0.196 333 Q C 1.653 177.315 176.000 -0.564 0.000 0.958 333 Q CA 0.992 56.500 55.803 -0.493 0.000 0.841 333 Q CB 0.255 28.625 28.738 -0.613 0.000 0.915 333 Q HN 0.082 nan 8.270 nan 0.000 0.455 334 K N -0.614 119.416 120.400 -0.615 0.000 2.367 334 K HA 0.261 4.584 4.320 0.005 0.000 0.195 334 K C 0.734 177.150 176.600 -0.307 0.000 1.060 334 K CA 0.689 56.590 56.287 -0.644 0.000 1.022 334 K CB 1.050 32.931 32.500 -1.032 0.000 0.894 334 K HN 0.237 nan 8.250 nan 0.000 0.540 335 G N 1.993 110.665 108.800 -0.213 0.000 2.814 335 G HA2 -0.297 3.666 3.960 0.005 0.000 0.677 335 G HA3 -0.297 3.666 3.960 0.005 0.000 0.677 335 G C 0.431 175.309 174.900 -0.036 0.000 1.429 335 G CA -0.011 45.025 45.100 -0.107 0.000 0.868 335 G HN 0.177 nan 8.290 nan 0.000 0.553 336 Q N -0.063 119.724 119.800 -0.023 0.000 2.084 336 Q HA -0.114 4.229 4.340 0.005 0.000 0.202 336 Q C 2.433 178.447 176.000 0.024 0.000 0.978 336 Q CA 1.827 57.630 55.803 -0.000 0.000 0.844 336 Q CB -0.097 28.635 28.738 -0.010 0.000 0.898 336 Q HN 0.722 nan 8.270 nan 0.000 0.426 337 E N 0.648 120.861 120.200 0.021 0.000 2.038 337 E HA -0.237 4.116 4.350 0.005 0.000 0.195 337 E C 1.851 178.477 176.600 0.044 0.000 1.000 337 E CA 1.302 57.716 56.400 0.023 0.000 0.803 337 E CB -0.690 29.019 29.700 0.015 0.000 0.750 337 E HN 0.462 nan 8.360 nan 0.000 0.448 338 Y N 1.415 121.680 120.300 -0.057 0.000 2.081 338 Y HA -0.247 4.306 4.550 0.004 0.000 0.280 338 Y C 2.359 178.252 175.900 -0.011 0.000 1.163 338 Y CA 1.770 59.838 58.100 -0.055 0.000 1.135 338 Y CB -0.349 38.041 38.460 -0.115 0.000 0.970 338 Y HN -0.080 nan 8.280 nan 0.000 0.498 339 I N 0.437 121.121 120.570 0.191 0.000 2.099 339 I HA -0.384 3.789 4.170 0.005 0.000 0.239 339 I C 2.131 178.297 176.117 0.082 0.000 1.066 339 I CA 1.681 63.071 61.300 0.151 0.000 1.324 339 I CB -0.616 37.464 38.000 0.133 0.000 1.037 339 I HN 0.305 nan 8.210 nan 0.000 0.401 340 N N 0.977 119.703 118.700 0.044 0.000 2.205 340 N HA -0.171 4.573 4.740 0.005 0.000 0.186 340 N C 1.577 177.098 175.510 0.018 0.000 1.015 340 N CA 1.220 54.291 53.050 0.034 0.000 0.862 340 N CB -0.611 37.883 38.487 0.011 0.000 0.986 340 N HN 0.374 nan 8.380 nan 0.000 0.429 341 N N 1.395 120.070 118.700 -0.043 0.000 2.084 341 N HA -0.051 4.692 4.740 0.005 0.000 0.190 341 N C 1.799 177.242 175.510 -0.112 0.000 1.030 341 N CA 0.535 53.532 53.050 -0.088 0.000 0.849 341 N CB -0.359 38.043 38.487 -0.141 0.000 1.012 341 N HN 0.203 nan 8.380 nan 0.000 0.423 342 I N 0.908 121.377 120.570 -0.169 0.000 2.151 342 I HA -0.277 3.896 4.170 0.005 0.000 0.243 342 I C 1.989 177.989 176.117 -0.195 0.000 1.080 342 I CA 1.532 62.714 61.300 -0.197 0.000 1.339 342 I CB -1.251 36.626 38.000 -0.207 0.000 1.039 342 I HN 0.351 nan 8.210 nan 0.000 0.409 343 H N 0.358 119.382 119.070 -0.078 0.000 2.395 343 H HA 0.024 4.584 4.556 0.006 0.000 0.299 343 H C 2.505 177.828 175.328 -0.008 0.000 1.070 343 H CA 0.872 56.895 56.048 -0.042 0.000 1.356 343 H CB 0.175 29.910 29.762 -0.046 0.000 1.401 343 H HN 0.295 nan 8.280 nan 0.000 0.524 344 L N 0.270 121.532 121.223 0.065 0.000 2.042 344 L HA -0.183 4.160 4.340 0.005 0.000 0.210 344 L C 2.583 179.446 176.870 -0.011 0.000 1.076 344 L CA 1.451 56.303 54.840 0.020 0.000 0.749 344 L CB -0.627 41.431 42.059 -0.002 0.000 0.893 344 L HN 0.237 nan 8.230 nan 0.000 0.432 345 T N -2.120 112.413 114.554 -0.035 0.000 2.684 345 T HA -0.282 4.071 4.350 0.005 0.000 0.267 345 T C 1.791 176.459 174.700 -0.053 0.000 1.036 345 T CA 1.790 63.858 62.100 -0.053 0.000 1.148 345 T CB -0.409 68.416 68.868 -0.071 0.000 0.863 345 T HN 0.451 nan 8.240 nan 0.000 0.436 346 H N 1.670 120.653 119.070 -0.144 0.000 2.319 346 H HA -0.095 4.463 4.556 0.005 0.000 0.297 346 H C 2.248 177.520 175.328 -0.094 0.000 1.097 346 H CA 2.087 58.044 56.048 -0.151 0.000 1.285 346 H CB -0.340 29.280 29.762 -0.236 0.000 1.368 346 H HN 0.301 nan 8.280 nan 0.000 0.495 347 S N 0.914 116.547 115.700 -0.111 0.000 2.368 347 S HA -0.133 4.340 4.470 0.005 0.000 0.224 347 S C 2.332 176.845 174.600 -0.144 0.000 1.029 347 S CA 1.094 59.214 58.200 -0.133 0.000 0.988 347 S CB -0.542 62.653 63.200 -0.008 0.000 0.838 347 S HN 0.423 nan 8.310 nan 0.000 0.462 348 L N 1.648 122.810 121.223 -0.101 0.000 2.017 348 L HA -0.140 4.203 4.340 0.005 0.000 0.208 348 L C 2.934 179.741 176.870 -0.105 0.000 1.073 348 L CA 1.900 56.690 54.840 -0.083 0.000 0.745 348 L CB -0.442 41.581 42.059 -0.060 0.000 0.894 348 L HN 0.371 nan 8.230 nan 0.000 0.432 349 E N 0.081 120.200 120.200 -0.135 0.000 2.051 349 E HA -0.258 4.095 4.350 0.005 0.000 0.192 349 E C 1.900 178.406 176.600 -0.158 0.000 0.991 349 E CA 1.292 57.611 56.400 -0.134 0.000 0.799 349 E CB 0.018 29.638 29.700 -0.133 0.000 0.748 349 E HN 0.451 nan 8.360 nan 0.000 0.449 350 E N 0.143 120.194 120.200 -0.248 0.000 2.150 350 E HA -0.126 4.227 4.350 0.005 0.000 0.193 350 E C 2.165 178.686 176.600 -0.131 0.000 0.985 350 E CA 0.526 56.797 56.400 -0.216 0.000 0.814 350 E CB -0.592 28.917 29.700 -0.318 0.000 0.752 350 E HN 0.298 nan 8.360 nan 0.000 0.466 351 C N 0.270 119.500 119.300 -0.118 0.000 2.457 351 C HA -0.059 4.404 4.460 0.005 0.000 0.278 351 C C 2.497 177.450 174.990 -0.060 0.000 1.309 351 C CA 0.216 59.188 59.018 -0.076 0.000 1.735 351 C CB -0.902 26.799 27.740 -0.065 0.000 1.992 351 C HN 0.259 nan 8.230 nan 0.000 0.493 352 L N 0.370 121.554 121.223 -0.064 0.000 2.109 352 L HA -0.001 4.342 4.340 0.005 0.000 0.207 352 L C 2.394 179.237 176.870 -0.045 0.000 1.086 352 L CA 1.724 56.534 54.840 -0.050 0.000 0.760 352 L CB -0.974 41.056 42.059 -0.049 0.000 0.910 352 L HN 0.208 nan 8.230 nan 0.000 0.437 353 V N -0.785 119.096 119.914 -0.054 0.000 2.300 353 V HA 0.042 4.165 4.120 0.005 0.000 0.233 353 V C 1.907 177.977 176.094 -0.039 0.000 1.052 353 V CA 1.408 63.681 62.300 -0.044 0.000 1.026 353 V CB -0.988 30.806 31.823 -0.048 0.000 0.661 353 V HN 0.367 nan 8.190 nan 0.000 0.470 354 R N 0.000 120.472 120.500 -0.046 0.000 2.786 354 R HA 0.000 4.343 4.340 0.005 0.000 0.208 354 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 354 R CB 0.000 30.277 30.300 -0.037 0.000 0.687 354 R HN 0.000 nan 8.270 nan 0.000 0.535