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 1zm0_1_B DATA FIRST_RESID 242 DATA SEQUENCE RGVIIKQGCL LKQGHRRKNW KVRKFILRED PAYLHYYDPA GAEDPLGAIH DATA SEQUENCE LRGCVVTSVE XXXXXXXXEE ENLFEIITAD EVHYFLQAAT PKERTEWIKA DATA SEQUENCE IQMASR 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 242 R HA 0.000 nan 4.340 nan 0.000 0.208 242 R C 0.000 176.307 176.300 0.012 0.000 0.893 242 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 242 R CB 0.000 30.305 30.300 0.008 0.000 0.687 243 G N -0.768 108.057 108.800 0.041 0.000 3.137 243 G HA2 0.279 4.239 3.960 0.000 0.000 0.686 243 G HA3 0.279 4.239 3.960 0.000 0.000 0.686 243 G C -0.022 174.910 174.900 0.054 0.000 0.988 243 G CA 0.226 45.368 45.100 0.070 0.000 0.789 243 G HN 1.885 nan 8.290 nan 0.000 0.544 244 V N 4.910 124.857 119.914 0.054 0.000 2.607 244 V HA 0.629 4.749 4.120 0.000 0.000 0.289 244 V C 1.208 177.335 176.094 0.055 0.000 1.053 244 V CA -0.986 61.338 62.300 0.041 0.000 0.996 244 V CB 0.997 32.837 31.823 0.029 0.000 0.995 244 V HN 0.685 nan 8.190 nan 0.000 0.476 245 I N 7.431 128.028 120.570 0.045 0.000 2.533 245 I HA 0.136 4.306 4.170 0.000 0.000 0.284 245 I C 1.178 177.316 176.117 0.035 0.000 1.109 245 I CA 0.456 61.790 61.300 0.057 0.000 1.412 245 I CB 1.002 39.030 38.000 0.045 0.000 1.396 245 I HN 0.771 nan 8.210 nan 0.000 0.543 246 I N 3.226 123.818 120.570 0.036 0.000 4.187 246 I HA 0.340 4.510 4.170 0.000 0.000 0.326 246 I C 0.364 176.441 176.117 -0.067 0.000 1.302 246 I CA 0.151 61.444 61.300 -0.010 0.000 1.196 246 I CB 0.400 38.396 38.000 -0.006 0.000 1.095 246 I HN 0.521 nan 8.210 nan 0.000 0.411 247 K N 1.466 121.832 120.400 -0.056 0.000 2.580 247 K HA 0.402 4.722 4.320 0.000 0.000 0.258 247 K C -1.756 174.829 176.600 -0.024 0.000 0.936 247 K CA -0.454 55.725 56.287 -0.181 0.000 0.852 247 K CB 1.634 33.834 32.500 -0.499 0.000 1.329 247 K HN 0.284 nan 8.250 nan 0.000 0.430 248 Q N 1.354 121.169 119.800 0.024 0.000 2.413 248 Q HA 0.826 5.167 4.340 0.000 0.000 0.276 248 Q C -0.625 175.572 176.000 0.329 0.000 1.099 248 Q CA -1.354 54.596 55.803 0.245 0.000 0.814 248 Q CB 2.540 31.372 28.738 0.157 0.000 1.379 248 Q HN 0.813 nan 8.270 nan 0.000 0.436 249 G N -0.042 109.083 108.800 0.541 0.000 2.340 249 G HA2 0.284 4.244 3.960 0.000 0.000 0.300 249 G HA3 0.284 4.244 3.960 0.000 0.000 0.300 249 G C -1.257 173.977 174.900 0.557 0.000 1.488 249 G CA -0.777 44.636 45.100 0.522 0.000 0.878 249 G HN 0.672 nan 8.290 nan 0.000 0.618 250 C N 0.041 119.581 119.300 0.399 0.000 2.398 250 C HA 0.925 5.386 4.460 0.000 0.000 0.364 250 C C 0.430 175.618 174.990 0.330 0.000 1.219 250 C CA -0.226 59.008 59.018 0.360 0.000 2.312 250 C CB -0.061 27.820 27.740 0.235 0.000 2.428 250 C HN 0.692 nan 8.230 nan 0.000 0.564 251 L N 1.428 122.861 121.223 0.350 0.000 2.568 251 L HA 0.501 4.842 4.340 0.000 0.000 0.257 251 L C -0.992 176.032 176.870 0.256 0.000 1.024 251 L CA -0.647 54.310 54.840 0.196 0.000 0.854 251 L CB 1.261 43.238 42.059 -0.138 0.000 1.460 251 L HN 0.454 nan 8.230 nan 0.000 0.409 252 L N 2.160 123.493 121.223 0.183 0.000 2.319 252 L HA 0.370 4.710 4.340 0.000 0.000 0.280 252 L C -0.119 176.967 176.870 0.361 0.000 1.099 252 L CA 0.110 55.111 54.840 0.268 0.000 0.828 252 L CB 0.935 43.115 42.059 0.202 0.000 1.150 252 L HN 0.439 nan 8.230 nan 0.000 0.442 253 K N 4.264 124.848 120.400 0.308 0.000 2.345 253 K HA 0.297 4.617 4.320 0.000 0.000 0.255 253 K C -0.833 175.656 176.600 -0.185 0.000 0.934 253 K CA -0.693 55.653 56.287 0.099 0.000 0.801 253 K CB 1.628 34.175 32.500 0.079 0.000 1.137 253 K HN 0.524 nan 8.250 nan 0.000 0.424 254 Q N 2.529 121.922 119.800 -0.679 0.000 2.288 254 Q HA 0.276 4.616 4.340 0.000 0.000 0.254 254 Q C -0.131 175.439 176.000 -0.716 0.000 0.932 254 Q CA -0.464 54.639 55.803 -1.167 0.000 0.902 254 Q CB 1.091 28.769 28.738 -1.766 0.000 1.203 254 Q HN 0.835 nan 8.270 nan 0.000 0.415 255 G N 1.927 110.386 108.800 -0.568 0.000 2.569 255 G HA2 0.080 4.040 3.960 0.000 0.000 0.249 255 G HA3 0.080 4.040 3.960 0.000 0.000 0.249 255 G C -0.387 174.243 174.900 -0.450 0.000 1.216 255 G CA -0.195 44.676 45.100 -0.383 0.000 0.845 255 G HN 0.910 nan 8.290 nan 0.000 0.568 256 H N -0.118 118.827 119.070 -0.208 0.000 2.476 256 H HA 0.089 4.645 4.556 0.000 0.000 0.292 256 H C 2.408 177.640 175.328 -0.161 0.000 1.019 256 H CA 0.666 56.595 56.048 -0.198 0.000 1.330 256 H CB 0.430 30.087 29.762 -0.175 0.000 1.451 256 H HN 0.470 nan 8.280 nan 0.000 0.535 257 R N 1.172 121.675 120.500 0.006 0.000 2.064 257 R HA 0.071 4.411 4.340 0.000 0.000 0.228 257 R C 0.123 176.385 176.300 -0.063 0.000 1.144 257 R CA 1.154 57.238 56.100 -0.028 0.000 0.932 257 R CB 0.151 30.439 30.300 -0.019 0.000 0.833 257 R HN 0.125 nan 8.270 nan 0.000 0.429 258 R N 0.113 120.565 120.500 -0.080 0.000 2.643 258 R HA 0.324 4.664 4.340 0.000 0.000 0.272 258 R C -0.223 175.986 176.300 -0.151 0.000 0.995 258 R CA -0.800 55.245 56.100 -0.090 0.000 1.032 258 R CB 0.992 31.255 30.300 -0.062 0.000 1.126 258 R HN -0.054 nan 8.270 nan 0.000 0.505 259 K N 1.978 122.289 120.400 -0.148 0.000 2.969 259 K HA 0.099 4.419 4.320 0.000 0.000 0.222 259 K C -0.457 176.008 176.600 -0.225 0.000 1.172 259 K CA -0.139 56.008 56.287 -0.234 0.000 1.192 259 K CB -0.388 31.998 32.500 -0.189 0.000 1.111 259 K HN 0.676 nan 8.250 nan 0.000 0.457 260 N N -1.097 117.489 118.700 -0.189 0.000 2.463 260 N HA 0.333 5.073 4.740 0.000 0.000 0.270 260 N C -0.865 174.523 175.510 -0.203 0.000 1.205 260 N CA -0.665 52.345 53.050 -0.067 0.000 0.974 260 N CB 0.552 39.031 38.487 -0.013 0.000 1.197 260 N HN -0.092 nan 8.380 nan 0.000 0.504 261 W N -0.272 121.004 121.300 -0.041 0.000 2.587 261 W HA 0.483 5.143 4.660 0.001 0.000 0.324 261 W C -0.392 176.116 176.519 -0.017 0.000 1.040 261 W CA -0.714 56.610 57.345 -0.036 0.000 1.222 261 W CB 1.673 31.116 29.460 -0.028 0.000 1.381 261 W HN 0.170 nan 8.180 nan 0.000 0.483 262 K N 2.080 122.589 120.400 0.182 0.000 2.375 262 K HA 0.568 4.888 4.320 0.000 0.000 0.249 262 K C -0.905 175.780 176.600 0.142 0.000 0.942 262 K CA -1.197 55.164 56.287 0.123 0.000 0.806 262 K CB 2.366 34.898 32.500 0.053 0.000 1.227 262 K HN 0.227 nan 8.250 nan 0.000 0.430 263 V N 3.684 123.671 119.914 0.122 0.000 2.555 263 V HA 0.292 4.412 4.120 0.000 0.000 0.286 263 V C 0.269 176.424 176.094 0.101 0.000 1.044 263 V CA -0.180 62.197 62.300 0.129 0.000 1.026 263 V CB 0.538 32.426 31.823 0.109 0.000 0.981 263 V HN 0.508 nan 8.190 nan 0.000 0.480 264 R N 3.231 123.798 120.500 0.113 0.000 2.698 264 R HA 0.446 4.786 4.340 0.000 0.000 0.275 264 R C -0.739 175.554 176.300 -0.011 0.000 1.001 264 R CA -0.971 55.114 56.100 -0.026 0.000 0.896 264 R CB 2.183 32.316 30.300 -0.277 0.000 1.218 264 R HN 0.679 nan 8.270 nan 0.000 0.462 265 K N 2.133 122.528 120.400 -0.008 0.000 2.172 265 K HA 0.422 4.742 4.320 0.000 0.000 0.276 265 K C -1.029 175.603 176.600 0.054 0.000 1.013 265 K CA -0.115 56.249 56.287 0.129 0.000 0.913 265 K CB 0.596 33.181 32.500 0.142 0.000 1.055 265 K HN 0.291 nan 8.250 nan 0.000 0.461 266 F N 3.739 123.884 119.950 0.325 0.000 2.561 266 F HA 0.526 5.053 4.527 0.000 0.000 0.321 266 F C -0.003 176.085 175.800 0.480 0.000 1.065 266 F CA -0.844 57.381 58.000 0.375 0.000 0.934 266 F CB 1.630 40.709 39.000 0.133 0.000 1.215 266 F HN 0.248 nan 8.300 nan 0.000 0.471 267 I N 3.734 124.720 120.570 0.694 0.000 2.512 267 I HA 0.289 4.460 4.170 0.000 0.000 0.287 267 I C -1.536 174.899 176.117 0.530 0.000 1.069 267 I CA -0.815 60.804 61.300 0.532 0.000 1.056 267 I CB 2.074 40.314 38.000 0.400 0.000 1.229 267 I HN 0.294 nan 8.210 nan 0.000 0.429 268 L N 7.630 129.124 121.223 0.452 0.000 2.295 268 L HA 0.610 4.950 4.340 0.000 0.000 0.285 268 L C -0.503 176.523 176.870 0.261 0.000 1.035 268 L CA 0.172 55.242 54.840 0.383 0.000 0.806 268 L CB 0.979 43.264 42.059 0.377 0.000 1.214 268 L HN 0.541 nan 8.230 nan 0.000 0.426 269 R N 2.925 123.591 120.500 0.276 0.000 2.892 269 R HA 0.452 4.792 4.340 0.000 0.000 0.265 269 R C -0.122 176.294 176.300 0.193 0.000 1.025 269 R CA -0.673 55.555 56.100 0.214 0.000 0.982 269 R CB 2.074 32.506 30.300 0.221 0.000 1.185 269 R HN 0.762 nan 8.270 nan 0.000 0.484 270 E N 0.303 120.590 120.200 0.144 0.000 2.430 270 E HA -0.042 4.308 4.350 0.000 0.000 0.253 270 E C 0.474 177.148 176.600 0.124 0.000 0.903 270 E CA -0.076 56.391 56.400 0.112 0.000 1.082 270 E CB 0.093 29.837 29.700 0.073 0.000 1.751 270 E HN 0.497 nan 8.360 nan 0.000 0.530 271 D N 0.731 121.194 120.400 0.104 0.000 2.708 271 D HA -0.168 4.472 4.640 0.000 0.000 0.217 271 D C -1.665 174.719 176.300 0.141 0.000 1.094 271 D CA 1.267 55.326 54.000 0.099 0.000 0.941 271 D CB -1.381 39.468 40.800 0.081 0.000 1.220 271 D HN 0.202 nan 8.370 nan 0.000 0.495 272 P HA 0.289 nan 4.420 nan 0.000 0.279 272 P C -1.434 176.106 177.300 0.399 0.000 1.318 272 P CA -0.013 63.279 63.100 0.319 0.000 0.819 272 P CB 0.817 32.723 31.700 0.344 0.000 0.927 273 A N 4.833 127.794 122.820 0.234 0.000 2.457 273 A HA 0.361 4.682 4.320 0.000 0.000 0.298 273 A C -0.817 176.788 177.584 0.036 0.000 1.288 273 A CA 0.088 52.211 52.037 0.143 0.000 0.956 273 A CB -0.710 18.313 19.000 0.038 0.000 1.135 273 A HN 0.494 nan 8.150 nan 0.000 0.535 274 Y N 0.834 121.257 120.300 0.205 0.000 2.492 274 Y HA 0.516 5.066 4.550 0.000 0.000 0.346 274 Y C -0.412 175.611 175.900 0.205 0.000 0.997 274 Y CA -0.836 57.371 58.100 0.179 0.000 1.025 274 Y CB 2.307 40.881 38.460 0.191 0.000 1.263 274 Y HN 0.558 nan 8.280 nan 0.000 0.454 275 L N 4.592 125.971 121.223 0.259 0.000 2.294 275 L HA 0.470 4.810 4.340 0.000 0.000 0.283 275 L C -1.022 175.975 176.870 0.212 0.000 1.015 275 L CA -0.121 54.894 54.840 0.292 0.000 0.831 275 L CB 0.092 42.272 42.059 0.202 0.000 1.217 275 L HN 0.612 nan 8.230 nan 0.000 0.420 276 H N 4.430 123.666 119.070 0.276 0.000 2.479 276 H HA 0.397 4.953 4.556 0.000 0.000 0.335 276 H C -1.317 174.026 175.328 0.026 0.000 1.142 276 H CA -0.236 55.831 56.048 0.031 0.000 1.234 276 H CB 1.637 31.387 29.762 -0.020 0.000 1.503 276 H HN 0.630 nan 8.280 nan 0.000 0.510 277 Y N 0.655 120.768 120.300 -0.310 0.000 2.425 277 Y HA 0.517 5.067 4.550 0.000 0.000 0.344 277 Y C -1.680 173.887 175.900 -0.555 0.000 0.969 277 Y CA -1.118 56.658 58.100 -0.541 0.000 1.052 277 Y CB 0.704 38.658 38.460 -0.843 0.000 1.215 277 Y HN 0.343 nan 8.280 nan 0.000 0.451 278 Y N 0.192 120.428 120.300 -0.107 0.000 2.693 278 Y HA 0.372 4.922 4.550 0.000 0.000 0.331 278 Y C -0.390 175.496 175.900 -0.022 0.000 1.092 278 Y CA -1.708 56.358 58.100 -0.057 0.000 1.131 278 Y CB 0.710 39.148 38.460 -0.036 0.000 1.318 278 Y HN 0.732 nan 8.280 nan 0.000 0.510 279 D N 1.265 121.774 120.400 0.183 0.000 2.424 279 D HA 0.144 4.784 4.640 0.000 0.000 0.244 279 D C -1.941 174.417 176.300 0.096 0.000 1.134 279 D CA -1.583 52.483 54.000 0.109 0.000 0.881 279 D CB 1.185 42.036 40.800 0.086 0.000 1.191 279 D HN 0.128 nan 8.370 nan 0.000 0.445 280 P HA -0.126 nan 4.420 nan 0.000 0.218 280 P C -0.114 177.222 177.300 0.061 0.000 1.146 280 P CA 1.478 64.622 63.100 0.074 0.000 0.820 280 P CB 0.085 31.827 31.700 0.070 0.000 0.778 281 A N -0.380 122.471 122.820 0.052 0.000 2.710 281 A HA 0.597 4.917 4.320 0.000 0.000 0.253 281 A C 0.854 178.456 177.584 0.030 0.000 1.658 281 A CA -0.012 52.048 52.037 0.038 0.000 0.851 281 A CB -0.711 18.309 19.000 0.033 0.000 1.658 281 A HN 0.146 nan 8.150 nan 0.000 0.585 282 G N -1.634 107.176 108.800 0.017 0.000 2.372 282 G HA2 0.603 4.563 3.960 0.000 0.000 0.283 282 G HA3 0.603 4.563 3.960 0.000 0.000 0.283 282 G C -0.398 174.514 174.900 0.019 0.000 1.177 282 G CA 0.445 45.544 45.100 -0.001 0.000 0.842 282 G HN 1.585 nan 8.290 nan 0.000 0.503 283 A N 2.181 125.016 122.820 0.024 0.000 2.599 283 A HA 0.509 4.829 4.320 0.000 0.000 0.281 283 A C 0.386 178.024 177.584 0.091 0.000 1.137 283 A CA -0.456 51.629 52.037 0.081 0.000 0.767 283 A CB 0.897 19.988 19.000 0.151 0.000 1.266 283 A HN 0.847 nan 8.150 nan 0.000 0.420 284 E N 1.497 121.722 120.200 0.042 0.000 2.526 284 E HA -0.016 4.334 4.350 0.000 0.000 0.198 284 E C -0.750 175.906 176.600 0.093 0.000 1.091 284 E CA 0.482 56.897 56.400 0.024 0.000 0.880 284 E CB 0.143 29.840 29.700 -0.004 0.000 0.873 284 E HN 0.495 nan 8.360 nan 0.000 0.527 285 D N 1.410 121.903 120.400 0.155 0.000 2.787 285 D HA 0.302 4.943 4.640 0.000 0.000 0.246 285 D C -2.625 173.757 176.300 0.136 0.000 1.150 285 D CA -1.963 52.106 54.000 0.114 0.000 0.864 285 D CB 1.899 42.722 40.800 0.038 0.000 1.481 285 D HN 0.008 nan 8.370 nan 0.000 0.509 286 P HA 0.251 nan 4.420 nan 0.000 0.274 286 P C 0.898 177.955 177.300 -0.405 0.000 1.231 286 P CA -0.486 62.275 63.100 -0.565 0.000 0.790 286 P CB 1.358 32.729 31.700 -0.547 0.000 0.951 287 L N 0.179 121.080 121.223 -0.538 0.000 2.209 287 L HA 0.225 4.565 4.340 0.000 0.000 0.207 287 L C 1.217 177.757 176.870 -0.550 0.000 1.094 287 L CA 1.084 55.696 54.840 -0.380 0.000 0.790 287 L CB -0.408 41.539 42.059 -0.186 0.000 0.932 287 L HN 0.561 nan 8.230 nan 0.000 0.447 288 G N -1.296 106.849 108.800 -1.091 0.000 2.623 288 G HA2 0.658 4.619 3.960 0.000 0.000 0.290 288 G HA3 0.658 4.619 3.960 0.000 0.000 0.290 288 G C -2.087 172.329 174.900 -0.807 0.000 1.437 288 G CA 0.097 44.648 45.100 -0.915 0.000 0.798 288 G HN 0.037 nan 8.290 nan 0.000 0.488 289 A N 0.019 122.583 122.820 -0.427 0.000 2.422 289 A HA 0.798 5.118 4.320 0.000 0.000 0.302 289 A C -0.965 176.534 177.584 -0.141 0.000 1.041 289 A CA -0.552 51.191 52.037 -0.490 0.000 0.708 289 A CB 1.145 19.778 19.000 -0.612 0.000 1.257 289 A HN 0.747 nan 8.150 nan 0.000 0.414 290 I N 2.905 123.420 120.570 -0.092 0.000 2.390 290 I HA 0.224 4.394 4.170 0.000 0.000 0.283 290 I C 0.249 176.350 176.117 -0.027 0.000 1.016 290 I CA -0.325 60.946 61.300 -0.048 0.000 1.151 290 I CB 1.197 39.058 38.000 -0.233 0.000 1.293 290 I HN 0.836 nan 8.210 nan 0.000 0.458 291 H N 6.312 125.258 119.070 -0.206 0.000 2.964 291 H HA 0.165 4.721 4.556 0.000 0.000 0.328 291 H C 0.315 175.433 175.328 -0.350 0.000 1.030 291 H CA -0.072 55.612 56.048 -0.607 0.000 1.445 291 H CB 1.193 30.687 29.762 -0.447 0.000 1.449 291 H HN 0.638 nan 8.280 nan 0.000 0.581 292 L N 4.437 125.428 121.223 -0.387 0.000 2.616 292 L HA 0.161 4.501 4.340 0.000 0.000 0.229 292 L C 1.297 177.952 176.870 -0.357 0.000 1.110 292 L CA -0.101 54.572 54.840 -0.279 0.000 0.884 292 L CB 0.052 42.041 42.059 -0.116 0.000 1.115 292 L HN 0.537 nan 8.230 nan 0.000 0.481 293 R N 1.416 121.521 120.500 -0.658 0.000 2.480 293 R HA 0.102 4.442 4.340 0.000 0.000 0.303 293 R C 0.995 177.108 176.300 -0.312 0.000 0.985 293 R CA 1.107 56.938 56.100 -0.448 0.000 1.051 293 R CB 0.180 30.176 30.300 -0.506 0.000 0.935 293 R HN 0.334 nan 8.270 nan 0.000 0.410 294 G N 3.092 111.787 108.800 -0.174 0.000 2.148 294 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 294 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 294 G C 0.440 175.274 174.900 -0.109 0.000 0.981 294 G CA 0.283 45.312 45.100 -0.120 0.000 0.670 294 G HN 0.906 nan 8.290 nan 0.000 0.528 295 C N -0.491 118.736 119.300 -0.121 0.000 2.595 295 C HA 0.830 5.290 4.460 0.000 0.000 0.384 295 C C 0.929 175.876 174.990 -0.071 0.000 1.289 295 C CA -0.807 58.153 59.018 -0.096 0.000 2.372 295 C CB 1.345 29.026 27.740 -0.097 0.000 2.593 295 C HN 0.674 nan 8.230 nan 0.000 0.639 296 V N 2.386 122.256 119.914 -0.073 0.000 2.715 296 V HA 0.773 4.893 4.120 0.000 0.000 0.310 296 V C -0.158 175.902 176.094 -0.057 0.000 1.054 296 V CA -0.383 61.881 62.300 -0.060 0.000 0.928 296 V CB 1.557 33.342 31.823 -0.063 0.000 1.007 296 V HN 1.011 nan 8.190 nan 0.000 0.437 297 V N 4.561 124.458 119.914 -0.028 0.000 2.668 297 V HA 0.876 4.997 4.120 0.000 0.000 0.304 297 V C -0.396 175.707 176.094 0.015 0.000 1.071 297 V CA 0.382 62.685 62.300 0.004 0.000 0.894 297 V CB 2.211 34.064 31.823 0.050 0.000 1.008 297 V HN 1.158 nan 8.190 nan 0.000 0.425 298 T N 2.247 116.816 114.554 0.025 0.000 2.841 298 T HA 0.648 4.998 4.350 0.000 0.000 0.296 298 T C -0.232 174.514 174.700 0.077 0.000 1.166 298 T CA -0.641 61.478 62.100 0.032 0.000 1.007 298 T CB 1.768 70.644 68.868 0.013 0.000 1.253 298 T HN 0.672 nan 8.240 nan 0.000 0.511 299 S N 0.270 116.010 115.700 0.067 0.000 2.592 299 S HA 0.578 5.048 4.470 0.000 0.000 0.271 299 S C -0.196 174.464 174.600 0.100 0.000 1.326 299 S CA -0.689 57.572 58.200 0.100 0.000 1.024 299 S CB 0.801 64.037 63.200 0.060 0.000 0.921 299 S HN 0.650 nan 8.310 nan 0.000 0.527 300 V N 3.390 123.383 119.914 0.133 0.000 2.417 300 V HA 0.389 4.509 4.120 0.000 0.000 0.291 300 V C 0.088 176.254 176.094 0.119 0.000 1.024 300 V CA -0.691 61.695 62.300 0.144 0.000 0.861 300 V CB 1.562 33.520 31.823 0.225 0.000 0.985 300 V HN 0.746 nan 8.190 nan 0.000 0.436 311 E N 0.850 120.954 120.200 -0.161 0.000 2.222 311 E HA 0.685 5.035 4.350 0.000 0.000 0.267 311 E C -0.739 175.787 176.600 -0.123 0.000 0.884 311 E CA -0.645 55.624 56.400 -0.218 0.000 0.764 311 E CB 2.083 31.663 29.700 -0.200 0.000 1.169 311 E HN 0.530 nan 8.360 nan 0.000 0.413 312 E N 1.565 121.689 120.200 -0.126 0.000 2.407 312 E HA 0.221 4.572 4.350 0.000 0.000 0.279 312 E C -1.154 175.433 176.600 -0.022 0.000 1.012 312 E CA -0.834 55.535 56.400 -0.050 0.000 0.800 312 E CB 1.634 31.310 29.700 -0.040 0.000 1.276 312 E HN 0.611 nan 8.360 nan 0.000 0.452 313 N N 0.552 119.270 118.700 0.030 0.000 2.738 313 N HA -0.226 4.515 4.740 0.000 0.000 0.249 313 N C -1.077 174.536 175.510 0.172 0.000 1.047 313 N CA -0.034 53.066 53.050 0.083 0.000 0.707 313 N CB -0.823 37.705 38.487 0.068 0.000 0.937 313 N HN 0.146 nan 8.380 nan 0.000 0.545 314 L N 1.367 122.686 121.223 0.160 0.000 2.305 314 L HA 0.584 4.924 4.340 0.000 0.000 0.281 314 L C 0.178 177.232 176.870 0.308 0.000 1.085 314 L CA -0.086 54.883 54.840 0.216 0.000 0.813 314 L CB 0.331 42.514 42.059 0.207 0.000 1.157 314 L HN 0.214 nan 8.230 nan 0.000 0.436 315 F N -0.017 119.949 119.950 0.026 0.000 2.620 315 F HA 0.836 5.363 4.527 -0.000 0.000 0.320 315 F C -0.478 175.211 175.800 -0.186 0.000 1.069 315 F CA -0.991 56.975 58.000 -0.056 0.000 0.953 315 F CB 1.679 40.647 39.000 -0.054 0.000 1.322 315 F HN 0.518 nan 8.300 nan 0.000 0.479 316 E N 2.102 122.198 120.200 -0.174 0.000 2.292 316 E HA 0.555 4.905 4.350 0.000 0.000 0.272 316 E C -2.000 174.447 176.600 -0.255 0.000 0.881 316 E CA -0.779 55.317 56.400 -0.506 0.000 0.754 316 E CB 2.433 31.623 29.700 -0.850 0.000 1.201 316 E HN 0.810 nan 8.360 nan 0.000 0.425 317 I N 5.028 125.453 120.570 -0.241 0.000 2.354 317 I HA 0.369 4.539 4.170 0.000 0.000 0.292 317 I C -0.350 175.689 176.117 -0.130 0.000 0.989 317 I CA -0.878 60.355 61.300 -0.111 0.000 1.188 317 I CB 1.444 39.415 38.000 -0.049 0.000 1.342 317 I HN 0.501 nan 8.210 nan 0.000 0.457 318 I N 5.735 126.197 120.570 -0.180 0.000 2.382 318 I HA 0.217 4.387 4.170 0.000 0.000 0.285 318 I C 0.716 176.763 176.117 -0.116 0.000 1.007 318 I CA -0.490 60.652 61.300 -0.264 0.000 1.142 318 I CB 1.683 39.423 38.000 -0.433 0.000 1.289 318 I HN 0.615 nan 8.210 nan 0.000 0.453 319 T N 2.167 116.702 114.554 -0.031 0.000 2.698 319 T HA 0.251 4.601 4.350 0.000 0.000 0.295 319 T C 1.344 176.016 174.700 -0.047 0.000 1.007 319 T CA -0.054 62.029 62.100 -0.028 0.000 0.980 319 T CB 1.172 70.064 68.868 0.039 0.000 1.036 319 T HN 0.612 nan 8.240 nan 0.000 0.526 320 A N 0.497 123.278 122.820 -0.065 0.000 2.172 320 A HA 0.040 4.360 4.320 0.000 0.000 0.216 320 A C 1.522 179.097 177.584 -0.015 0.000 1.154 320 A CA 1.019 53.025 52.037 -0.052 0.000 0.701 320 A CB -0.667 18.287 19.000 -0.077 0.000 0.789 320 A HN 0.903 nan 8.150 nan 0.000 0.465 321 D N -1.200 119.205 120.400 0.009 0.000 2.424 321 D HA 0.122 4.762 4.640 0.000 0.000 0.220 321 D C 0.080 176.407 176.300 0.046 0.000 1.150 321 D CA 0.213 54.230 54.000 0.030 0.000 0.831 321 D CB -0.444 40.380 40.800 0.041 0.000 0.981 321 D HN 0.515 nan 8.370 nan 0.000 0.500 322 E N -0.845 119.382 120.200 0.046 0.000 3.413 322 E HA -0.139 4.211 4.350 0.000 0.000 0.300 322 E C -0.559 176.146 176.600 0.175 0.000 0.891 322 E CA 0.231 56.687 56.400 0.093 0.000 1.050 322 E CB -1.372 28.392 29.700 0.107 0.000 1.534 322 E HN 0.189 nan 8.360 nan 0.000 0.436 323 V N 2.000 121.992 119.914 0.130 0.000 2.488 323 V HA 0.122 4.242 4.120 0.000 0.000 0.277 323 V C 0.591 176.780 176.094 0.159 0.000 1.046 323 V CA 0.119 62.500 62.300 0.136 0.000 0.986 323 V CB 0.804 32.695 31.823 0.114 0.000 0.989 323 V HN 0.146 nan 8.190 nan 0.000 0.475 324 H N 4.185 123.223 119.070 -0.053 0.000 2.467 324 H HA 0.434 4.990 4.556 0.000 0.000 0.331 324 H C -1.441 173.779 175.328 -0.180 0.000 1.120 324 H CA -0.353 55.688 56.048 -0.013 0.000 1.270 324 H CB 1.414 31.247 29.762 0.118 0.000 1.466 324 H HN 0.568 nan 8.280 nan 0.000 0.504 325 Y N 1.986 122.301 120.300 0.026 0.000 2.326 325 Y HA 0.187 4.737 4.550 0.000 0.000 0.329 325 Y C -0.811 174.905 175.900 -0.306 0.000 0.973 325 Y CA -0.717 57.336 58.100 -0.079 0.000 1.162 325 Y CB 0.852 39.251 38.460 -0.102 0.000 1.147 325 Y HN 0.475 nan 8.280 nan 0.000 0.456 326 F N 4.686 124.516 119.950 -0.200 0.000 2.391 326 F HA 0.567 5.094 4.527 -0.000 0.000 0.359 326 F C -0.293 175.356 175.800 -0.251 0.000 1.122 326 F CA -0.587 57.280 58.000 -0.221 0.000 1.120 326 F CB 0.649 39.511 39.000 -0.230 0.000 1.142 326 F HN 0.220 nan 8.300 nan 0.000 0.483 327 L N 2.991 124.026 121.223 -0.315 0.000 2.323 327 L HA 0.592 4.933 4.340 0.000 0.000 0.265 327 L C -0.715 176.000 176.870 -0.259 0.000 1.012 327 L CA -0.963 53.624 54.840 -0.421 0.000 0.820 327 L CB 2.277 43.634 42.059 -1.171 0.000 1.334 327 L HN 0.447 nan 8.230 nan 0.000 0.427 328 Q N 1.133 120.920 119.800 -0.021 0.000 2.292 328 Q HA 0.682 5.022 4.340 0.000 0.000 0.270 328 Q C -1.150 174.911 176.000 0.103 0.000 1.024 328 Q CA -0.482 55.327 55.803 0.010 0.000 0.768 328 Q CB 2.443 31.028 28.738 -0.255 0.000 1.250 328 Q HN 0.799 nan 8.270 nan 0.000 0.447 329 A N 2.064 125.021 122.820 0.230 0.000 2.239 329 A HA 0.757 5.077 4.320 0.000 0.000 0.303 329 A C 0.494 178.140 177.584 0.102 0.000 1.114 329 A CA 0.390 52.547 52.037 0.200 0.000 0.871 329 A CB 0.651 19.788 19.000 0.227 0.000 1.201 329 A HN 0.895 nan 8.150 nan 0.000 0.506 330 A N -1.020 121.860 122.820 0.099 0.000 2.030 330 A HA 0.413 4.733 4.320 0.000 0.000 0.215 330 A C 1.118 178.729 177.584 0.045 0.000 1.164 330 A CA 1.718 53.791 52.037 0.060 0.000 0.697 330 A CB -0.454 18.587 19.000 0.069 0.000 0.827 330 A HN 1.507 nan 8.150 nan 0.000 0.457 331 T N -6.017 108.570 114.554 0.055 0.000 2.883 331 T HA 0.537 4.887 4.350 0.000 0.000 0.296 331 T C -2.726 171.993 174.700 0.031 0.000 1.117 331 T CA -1.471 60.650 62.100 0.035 0.000 1.006 331 T CB 1.727 70.613 68.868 0.030 0.000 1.191 331 T HN -0.157 nan 8.240 nan 0.000 0.508 332 P HA 0.000 nan 4.420 nan 0.000 0.217 332 P C 1.489 178.784 177.300 -0.008 0.000 1.150 332 P CA 0.859 63.963 63.100 0.006 0.000 0.832 332 P CB 0.153 31.855 31.700 0.003 0.000 0.787 333 K N 0.488 120.886 120.400 -0.003 0.000 2.032 333 K HA -0.237 4.083 4.320 0.000 0.000 0.209 333 K C 2.192 178.784 176.600 -0.014 0.000 1.048 333 K CA 1.727 58.006 56.287 -0.013 0.000 0.927 333 K CB -0.342 32.154 32.500 -0.007 0.000 0.712 333 K HN 0.021 nan 8.250 nan 0.000 0.441 334 E N 0.516 120.728 120.200 0.021 0.000 2.077 334 E HA -0.254 4.096 4.350 0.000 0.000 0.193 334 E C 2.196 178.830 176.600 0.057 0.000 0.989 334 E CA 1.134 57.576 56.400 0.069 0.000 0.800 334 E CB -0.043 29.743 29.700 0.143 0.000 0.746 334 E HN 0.274 nan 8.360 nan 0.000 0.452 335 R N -0.099 120.386 120.500 -0.026 0.000 2.083 335 R HA -0.133 4.207 4.340 0.000 0.000 0.237 335 R C 2.175 178.294 176.300 -0.301 0.000 1.137 335 R CA 2.187 58.135 56.100 -0.253 0.000 0.951 335 R CB -0.508 29.698 30.300 -0.157 0.000 0.851 335 R HN 0.130 nan 8.270 nan 0.000 0.434 336 T N 0.874 115.337 114.554 -0.152 0.000 2.684 336 T HA -0.156 4.194 4.350 0.000 0.000 0.267 336 T C 1.508 176.135 174.700 -0.122 0.000 1.036 336 T CA 1.863 63.888 62.100 -0.126 0.000 1.148 336 T CB -0.212 68.611 68.868 -0.075 0.000 0.863 336 T HN 0.462 nan 8.240 nan 0.000 0.436 337 E N -0.349 119.786 120.200 -0.109 0.000 2.110 337 E HA -0.135 4.215 4.350 0.000 0.000 0.193 337 E C 1.960 178.458 176.600 -0.170 0.000 0.988 337 E CA 1.046 57.360 56.400 -0.143 0.000 0.804 337 E CB -0.148 29.451 29.700 -0.169 0.000 0.745 337 E HN 0.620 nan 8.360 nan 0.000 0.458 338 W N 0.751 121.911 121.300 -0.233 0.000 2.409 338 W HA -0.028 4.632 4.660 -0.000 0.000 0.299 338 W C 2.066 178.438 176.519 -0.244 0.000 1.203 338 W CA 0.456 57.661 57.345 -0.233 0.000 1.298 338 W CB -0.053 29.218 29.460 -0.315 0.000 1.127 338 W HN 0.001 nan 8.180 nan 0.000 0.528 339 I N 0.425 120.917 120.570 -0.130 0.000 2.208 339 I HA -0.353 3.817 4.170 0.000 0.000 0.245 339 I C 2.169 178.268 176.117 -0.031 0.000 1.097 339 I CA 1.506 62.746 61.300 -0.099 0.000 1.363 339 I CB -0.602 37.301 38.000 -0.163 0.000 1.051 339 I HN -0.013 nan 8.210 nan 0.000 0.413 340 K N 0.850 121.218 120.400 -0.054 0.000 2.025 340 K HA -0.120 4.200 4.320 0.000 0.000 0.207 340 K C 2.308 178.889 176.600 -0.032 0.000 1.049 340 K CA 1.469 57.729 56.287 -0.044 0.000 0.933 340 K CB -0.269 32.195 32.500 -0.060 0.000 0.714 340 K HN 0.290 nan 8.250 nan 0.000 0.438 341 A N 1.546 124.336 122.820 -0.049 0.000 1.908 341 A HA -0.172 4.148 4.320 0.000 0.000 0.218 341 A C 2.137 179.739 177.584 0.031 0.000 1.181 341 A CA 1.399 53.407 52.037 -0.048 0.000 0.627 341 A CB -0.670 18.235 19.000 -0.159 0.000 0.818 341 A HN 0.192 nan 8.150 nan 0.000 0.445 342 I N -0.542 120.087 120.570 0.099 0.000 2.208 342 I HA -0.343 3.827 4.170 0.000 0.000 0.245 342 I C 2.812 178.962 176.117 0.054 0.000 1.097 342 I CA 1.699 63.073 61.300 0.123 0.000 1.363 342 I CB -0.372 37.724 38.000 0.160 0.000 1.051 342 I HN 0.456 nan 8.210 nan 0.000 0.413 343 Q N -0.029 119.788 119.800 0.028 0.000 2.079 343 Q HA -0.145 4.196 4.340 0.000 0.000 0.200 343 Q C 2.313 178.314 176.000 0.003 0.000 0.974 343 Q CA 1.354 57.160 55.803 0.006 0.000 0.840 343 Q CB -0.089 28.647 28.738 -0.004 0.000 0.898 343 Q HN 0.536 nan 8.270 nan 0.000 0.430 344 M N -0.217 119.385 119.600 0.003 0.000 2.394 344 M HA -0.036 4.444 4.480 0.000 0.000 0.264 344 M C 2.245 178.553 176.300 0.014 0.000 1.073 344 M CA 0.939 56.240 55.300 0.001 0.000 1.111 344 M CB -0.269 32.325 32.600 -0.009 0.000 1.401 344 M HN 0.200 nan 8.290 nan 0.000 0.448 345 A N 1.060 123.898 122.820 0.029 0.000 1.877 345 A HA -0.119 4.201 4.320 0.000 0.000 0.216 345 A C 2.113 179.720 177.584 0.038 0.000 1.186 345 A CA 1.924 53.990 52.037 0.049 0.000 0.620 345 A CB -0.882 18.169 19.000 0.084 0.000 0.822 345 A HN 0.563 nan 8.150 nan 0.000 0.443 346 S N -0.972 114.736 115.700 0.014 0.000 2.881 346 S HA 0.447 4.917 4.470 0.000 0.000 0.228 346 S C 0.682 175.276 174.600 -0.009 0.000 0.965 346 S CA 1.347 59.538 58.200 -0.015 0.000 0.998 346 S CB -1.295 61.874 63.200 -0.050 0.000 0.795 346 S HN 1.668 nan 8.310 nan 0.000 0.518 347 R N 0.000 120.504 120.500 0.007 0.000 2.786 347 R HA 0.000 4.340 4.340 0.000 0.000 0.208 347 R CA 0.000 56.104 56.100 0.007 0.000 0.921 347 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 347 R HN 0.000 nan 8.270 nan 0.000 0.535