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 3cc0_1_B DATA FIRST_RESID 260 DATA SEQUENCE GSHMNIITVT LNMEKYXFLG ISIVGQSNER GDGGIYIGSI MKGGAVAADG DATA SEQUENCE RIEPGDMLLQ VNXMNFENMS NDDAVRVLRD IVHKPGPIVL TVAKSGXXXE DATA SEQUENCE IVLWSDIP 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 260 G HA2 0.000 nan 3.960 nan 0.000 0.244 260 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 260 G C 0.000 174.984 174.900 0.141 0.000 0.946 260 G CA 0.000 45.167 45.100 0.111 0.000 0.502 261 S N -1.178 114.605 115.700 0.139 0.000 2.756 261 S HA 0.626 5.098 4.470 0.004 0.000 0.303 261 S C 0.146 174.839 174.600 0.155 0.000 1.135 261 S CA -0.074 58.186 58.200 0.100 0.000 1.066 261 S CB 0.329 63.556 63.200 0.045 0.000 1.008 261 S HN 1.318 nan 8.310 nan 0.000 0.482 262 H N 2.877 121.950 119.070 0.005 0.000 3.876 262 H HA 0.566 5.125 4.556 0.004 0.000 0.262 262 H C -0.111 175.222 175.328 0.009 0.000 1.158 262 H CA -0.408 55.645 56.048 0.007 0.000 1.170 262 H CB 0.126 29.892 29.762 0.008 0.000 1.528 262 H HN 0.447 nan 8.280 nan 0.000 0.689 263 M N 0.734 120.181 119.600 -0.256 0.000 2.593 263 M HA 0.359 4.842 4.480 0.004 0.000 0.290 263 M C -1.191 175.041 176.300 -0.113 0.000 1.244 263 M CA -0.947 54.254 55.300 -0.166 0.000 0.857 263 M CB 2.275 34.736 32.600 -0.233 0.000 1.738 263 M HN 0.031 nan 8.290 nan 0.000 0.461 264 N N 2.321 120.983 118.700 -0.064 0.000 2.527 264 N HA 0.501 5.244 4.740 0.004 0.000 0.236 264 N C -1.430 174.050 175.510 -0.050 0.000 0.999 264 N CA -0.013 53.009 53.050 -0.047 0.000 0.935 264 N CB 0.843 39.315 38.487 -0.025 0.000 1.132 264 N HN 0.529 nan 8.380 nan 0.000 0.511 265 I N 3.550 124.085 120.570 -0.058 0.000 2.392 265 I HA 0.456 4.628 4.170 0.004 0.000 0.295 265 I C 0.468 176.561 176.117 -0.040 0.000 0.985 265 I CA -0.959 60.308 61.300 -0.054 0.000 1.221 265 I CB 1.269 39.230 38.000 -0.065 0.000 1.366 265 I HN 0.307 nan 8.210 nan 0.000 0.467 266 I N 1.677 122.225 120.570 -0.036 0.000 2.689 266 I HA 0.622 4.794 4.170 0.004 0.000 0.299 266 I C -0.754 175.344 176.117 -0.032 0.000 1.059 266 I CA -0.358 60.923 61.300 -0.031 0.000 1.055 266 I CB 2.367 40.350 38.000 -0.030 0.000 1.243 266 I HN 0.302 nan 8.210 nan 0.000 0.425 267 T N 4.641 119.179 114.554 -0.028 0.000 2.792 267 T HA 0.609 4.962 4.350 0.004 0.000 0.280 267 T C -0.597 174.087 174.700 -0.026 0.000 0.990 267 T CA -0.462 61.622 62.100 -0.026 0.000 0.960 267 T CB 1.819 70.675 68.868 -0.019 0.000 0.939 267 T HN 0.440 nan 8.240 nan 0.000 0.439 268 V N 3.469 123.364 119.914 -0.032 0.000 2.483 268 V HA 0.415 4.537 4.120 0.004 0.000 0.297 268 V C 0.133 176.208 176.094 -0.031 0.000 1.027 268 V CA -0.815 61.464 62.300 -0.034 0.000 0.855 268 V CB 2.069 33.864 31.823 -0.046 0.000 0.995 268 V HN 0.943 nan 8.190 nan 0.000 0.424 269 T N 6.848 121.389 114.554 -0.023 0.000 2.727 269 T HA 0.525 4.878 4.350 0.004 0.000 0.298 269 T C 0.025 174.715 174.700 -0.017 0.000 0.942 269 T CA -0.131 61.959 62.100 -0.016 0.000 0.997 269 T CB 0.139 69.003 68.868 -0.007 0.000 0.917 269 T HN 0.332 nan 8.240 nan 0.000 0.487 270 L N 3.388 124.597 121.223 -0.023 0.000 2.418 270 L HA 0.380 4.723 4.340 0.004 0.000 0.265 270 L C 1.016 177.897 176.870 0.018 0.000 1.143 270 L CA -0.812 54.015 54.840 -0.023 0.000 0.809 270 L CB 0.385 42.414 42.059 -0.050 0.000 1.124 270 L HN 0.475 nan 8.230 nan 0.000 0.456 271 N N 2.660 121.399 118.700 0.065 0.000 2.767 271 N HA 0.145 4.887 4.740 0.004 0.000 0.238 271 N C 0.303 175.921 175.510 0.180 0.000 1.083 271 N CA -0.295 52.832 53.050 0.127 0.000 0.964 271 N CB 0.697 39.303 38.487 0.199 0.000 1.252 271 N HN 0.499 nan 8.380 nan 0.000 0.512 272 M N 0.774 120.429 119.600 0.091 0.000 2.556 272 M HA 0.108 4.590 4.480 0.004 0.000 0.245 272 M C 1.224 177.555 176.300 0.053 0.000 1.128 272 M CA 0.401 55.752 55.300 0.085 0.000 1.069 272 M CB -0.414 32.213 32.600 0.045 0.000 1.469 272 M HN 0.480 nan 8.290 nan 0.000 0.494 273 E N 0.826 121.040 120.200 0.023 0.000 2.006 273 E HA -0.197 4.156 4.350 0.004 0.000 0.192 273 E C 1.969 178.520 176.600 -0.082 0.000 0.993 273 E CA 1.147 57.537 56.400 -0.017 0.000 0.808 273 E CB -0.076 29.611 29.700 -0.020 0.000 0.764 273 E HN 0.400 nan 8.360 nan 0.000 0.449 274 K N -0.301 119.991 120.400 -0.179 0.000 2.209 274 K HA -0.094 4.229 4.320 0.004 0.000 0.204 274 K C 0.035 176.240 176.600 -0.659 0.000 1.048 274 K CA 0.963 56.977 56.287 -0.454 0.000 0.940 274 K CB 0.177 32.288 32.500 -0.649 0.000 0.729 274 K HN 0.022 nan 8.250 nan 0.000 0.451 278 L N 2.495 123.659 121.223 -0.099 0.000 2.131 278 L HA 0.408 4.750 4.340 0.004 0.000 0.206 278 L C 1.878 178.543 176.870 -0.341 0.000 1.087 278 L CA 1.721 56.429 54.840 -0.221 0.000 0.767 278 L CB -0.888 41.102 42.059 -0.115 0.000 0.917 278 L HN 1.435 nan 8.230 nan 0.000 0.441 279 G N 0.608 109.318 108.800 -0.150 0.000 2.256 279 G HA2 -0.235 3.728 3.960 0.004 0.000 0.272 279 G HA3 -0.235 3.728 3.960 0.004 0.000 0.272 279 G C 0.106 175.002 174.900 -0.007 0.000 1.076 279 G CA 0.527 45.620 45.100 -0.010 0.000 0.882 279 G HN 0.471 nan 8.290 nan 0.000 0.497 280 I N -2.838 117.738 120.570 0.010 0.000 2.969 280 I HA 0.915 5.088 4.170 0.004 0.000 0.307 280 I C 0.048 176.171 176.117 0.011 0.000 1.149 280 I CA -0.850 60.444 61.300 -0.010 0.000 1.008 280 I CB 2.328 40.298 38.000 -0.049 0.000 1.232 280 I HN 0.396 nan 8.210 nan 0.000 0.435 281 S N 3.828 119.531 115.700 0.006 0.000 2.593 281 S HA 0.779 5.252 4.470 0.004 0.000 0.297 281 S C -0.676 173.922 174.600 -0.002 0.000 1.112 281 S CA -0.696 57.509 58.200 0.008 0.000 1.043 281 S CB 1.637 64.847 63.200 0.017 0.000 1.054 281 S HN 0.605 nan 8.310 nan 0.000 0.516 282 I N 2.391 122.960 120.570 -0.003 0.000 2.436 282 I HA 0.489 4.662 4.170 0.004 0.000 0.289 282 I C -0.552 175.581 176.117 0.026 0.000 1.010 282 I CA -1.060 60.233 61.300 -0.011 0.000 1.098 282 I CB 1.992 39.957 38.000 -0.059 0.000 1.266 282 I HN 0.717 nan 8.210 nan 0.000 0.434 283 V N 2.388 122.338 119.914 0.060 0.000 2.864 283 V HA 0.943 5.066 4.120 0.004 0.000 0.314 283 V C 0.023 176.193 176.094 0.128 0.000 1.073 283 V CA -0.514 61.836 62.300 0.083 0.000 0.956 283 V CB 1.633 33.501 31.823 0.075 0.000 1.023 283 V HN 0.763 nan 8.190 nan 0.000 0.435 284 G N 2.333 111.200 108.800 0.112 0.000 2.379 284 G HA2 0.600 4.563 3.960 0.004 0.000 0.327 284 G HA3 0.600 4.563 3.960 0.004 0.000 0.327 284 G C -0.846 174.132 174.900 0.130 0.000 1.145 284 G CA -0.552 44.627 45.100 0.131 0.000 0.905 284 G HN 0.669 nan 8.290 nan 0.000 0.466 285 Q N 1.156 121.063 119.800 0.178 0.000 2.357 285 Q HA 0.326 4.669 4.340 0.004 0.000 0.266 285 Q C 0.099 176.164 176.000 0.108 0.000 1.021 285 Q CA -0.471 55.407 55.803 0.125 0.000 0.784 285 Q CB 1.637 30.452 28.738 0.128 0.000 1.243 285 Q HN 0.729 nan 8.270 nan 0.000 0.465 286 S N 2.511 118.250 115.700 0.065 0.000 3.549 286 S HA -0.205 4.267 4.470 0.004 0.000 0.366 286 S C 0.535 175.170 174.600 0.058 0.000 1.012 286 S CA 1.216 59.447 58.200 0.052 0.000 1.141 286 S CB -0.897 62.331 63.200 0.047 0.000 0.910 286 S HN 0.731 nan 8.310 nan 0.000 0.471 287 N N 0.040 118.777 118.700 0.062 0.000 2.291 287 N HA 0.190 4.932 4.740 0.004 0.000 0.244 287 N C 1.099 176.636 175.510 0.046 0.000 1.216 287 N CA -0.323 52.763 53.050 0.060 0.000 0.879 287 N CB 0.368 38.903 38.487 0.079 0.000 1.167 287 N HN 0.174 nan 8.380 nan 0.000 0.515 288 E N 0.358 120.581 120.200 0.038 0.000 2.160 288 E HA -0.090 4.263 4.350 0.004 0.000 0.195 288 E C 0.781 177.395 176.600 0.023 0.000 0.991 288 E CA 1.006 57.424 56.400 0.030 0.000 0.810 288 E CB 0.135 29.850 29.700 0.025 0.000 0.742 288 E HN 0.460 nan 8.360 nan 0.000 0.466 289 R N -1.279 119.235 120.500 0.022 0.000 2.472 289 R HA 0.183 4.525 4.340 0.004 0.000 0.279 289 R C 0.918 177.227 176.300 0.015 0.000 0.953 289 R CA 0.484 56.594 56.100 0.016 0.000 1.088 289 R CB 0.951 31.259 30.300 0.014 0.000 1.197 289 R HN 0.174 nan 8.270 nan 0.000 0.536 290 G N 1.334 110.147 108.800 0.021 0.000 2.141 290 G HA2 -0.216 3.746 3.960 0.004 0.000 0.242 290 G HA3 -0.216 3.746 3.960 0.004 0.000 0.242 290 G C 0.195 175.108 174.900 0.021 0.000 0.982 290 G CA 0.283 45.394 45.100 0.019 0.000 0.662 290 G HN 0.302 nan 8.290 nan 0.000 0.527 291 D N 0.276 120.691 120.400 0.026 0.000 2.349 291 D HA 0.295 4.937 4.640 0.004 0.000 0.214 291 D C 1.626 177.951 176.300 0.041 0.000 1.063 291 D CA 0.951 54.968 54.000 0.028 0.000 0.847 291 D CB 0.478 41.292 40.800 0.023 0.000 0.933 291 D HN 0.566 nan 8.370 nan 0.000 0.513 292 G N -0.410 108.422 108.800 0.053 0.000 3.019 292 G HA2 0.601 4.563 3.960 0.004 0.000 0.152 292 G HA3 0.601 4.563 3.960 0.004 0.000 0.152 292 G C 0.027 174.980 174.900 0.088 0.000 1.320 292 G CA -0.170 44.980 45.100 0.083 0.000 1.013 292 G HN 0.189 nan 8.290 nan 0.000 0.593 293 G N -1.417 107.468 108.800 0.141 0.000 2.672 293 G HA2 0.563 4.526 3.960 0.004 0.000 0.292 293 G HA3 0.563 4.526 3.960 0.004 0.000 0.292 293 G C -1.615 173.280 174.900 -0.008 0.000 1.375 293 G CA -0.684 44.424 45.100 0.013 0.000 0.890 293 G HN 0.518 nan 8.290 nan 0.000 0.476 294 I N 0.505 120.915 120.570 -0.268 0.000 2.406 294 I HA 0.462 4.635 4.170 0.004 0.000 0.290 294 I C -1.171 174.714 176.117 -0.387 0.000 0.999 294 I CA -0.691 60.530 61.300 -0.132 0.000 1.124 294 I CB 1.833 39.825 38.000 -0.012 0.000 1.289 294 I HN 0.385 nan 8.210 nan 0.000 0.441 295 Y N 5.051 125.344 120.300 -0.011 0.000 2.576 295 Y HA 0.465 5.017 4.550 0.004 0.000 0.346 295 Y C 0.046 175.921 175.900 -0.041 0.000 1.018 295 Y CA -1.191 56.895 58.100 -0.023 0.000 1.050 295 Y CB 1.506 39.959 38.460 -0.011 0.000 1.280 295 Y HN 0.214 nan 8.280 nan 0.000 0.474 296 I N 2.317 122.953 120.570 0.110 0.000 2.587 296 I HA 0.034 4.207 4.170 0.004 0.000 0.284 296 I C 1.058 177.210 176.117 0.059 0.000 1.134 296 I CA 0.577 61.903 61.300 0.043 0.000 1.410 296 I CB 0.029 38.035 38.000 0.010 0.000 1.392 296 I HN 0.980 nan 8.210 nan 0.000 0.545 297 G N 5.803 114.623 108.800 0.034 0.000 2.658 297 G HA2 0.062 4.025 3.960 0.004 0.000 0.217 297 G HA3 0.062 4.025 3.960 0.004 0.000 0.217 297 G C 0.341 175.248 174.900 0.012 0.000 1.319 297 G CA 0.132 45.247 45.100 0.026 0.000 0.885 297 G HN 0.559 nan 8.290 nan 0.000 0.553 298 S N -0.847 114.858 115.700 0.008 0.000 2.638 298 S HA 0.723 5.195 4.470 0.004 0.000 0.302 298 S C -0.960 173.641 174.600 0.000 0.000 1.096 298 S CA -0.378 57.826 58.200 0.006 0.000 0.953 298 S CB 1.955 65.162 63.200 0.012 0.000 1.107 298 S HN 0.260 nan 8.310 nan 0.000 0.503 299 I N 1.881 122.449 120.570 -0.002 0.000 2.533 299 I HA 0.409 4.581 4.170 0.004 0.000 0.290 299 I C -1.002 175.115 176.117 -0.001 0.000 1.056 299 I CA -0.518 60.771 61.300 -0.017 0.000 1.057 299 I CB 1.954 39.931 38.000 -0.038 0.000 1.240 299 I HN 0.493 nan 8.210 nan 0.000 0.423 300 M N 6.476 126.082 119.600 0.009 0.000 2.268 300 M HA 0.423 4.905 4.480 0.004 0.000 0.344 300 M C -0.607 175.706 176.300 0.022 0.000 1.106 300 M CA -0.308 55.021 55.300 0.049 0.000 1.010 300 M CB 0.985 33.660 32.600 0.125 0.000 1.649 300 M HN 0.249 nan 8.290 nan 0.000 0.443 301 K N 3.059 123.483 120.400 0.041 0.000 2.489 301 K HA 0.357 4.680 4.320 0.004 0.000 0.278 301 K C 0.855 177.504 176.600 0.081 0.000 1.000 301 K CA 1.231 57.536 56.287 0.029 0.000 1.012 301 K CB 0.272 32.808 32.500 0.060 0.000 0.903 301 K HN 1.018 nan 8.250 nan 0.000 0.485 302 G N 1.604 110.417 108.800 0.021 0.000 2.316 302 G HA2 -0.190 3.773 3.960 0.004 0.000 0.203 302 G HA3 -0.190 3.773 3.960 0.004 0.000 0.203 302 G C 0.529 175.346 174.900 -0.137 0.000 0.999 302 G CA -0.123 45.056 45.100 0.132 0.000 0.649 302 G HN 0.850 nan 8.290 nan 0.000 0.489 303 G N -0.328 108.087 108.800 -0.643 0.000 2.547 303 G HA2 0.677 4.640 3.960 0.004 0.000 0.291 303 G HA3 0.677 4.640 3.960 0.004 0.000 0.291 303 G C 1.278 175.642 174.900 -0.893 0.000 1.211 303 G CA 0.788 45.146 45.100 -1.236 0.000 0.950 303 G HN 1.204 nan 8.290 nan 0.000 0.504 304 A N -0.834 121.520 122.820 -0.776 0.000 1.930 304 A HA 0.048 4.371 4.320 0.004 0.000 0.217 304 A C 2.448 179.729 177.584 -0.505 0.000 1.175 304 A CA 1.793 53.405 52.037 -0.708 0.000 0.627 304 A CB -0.497 18.328 19.000 -0.292 0.000 0.815 304 A HN 0.476 nan 8.150 nan 0.000 0.443 305 V N -0.240 119.449 119.914 -0.374 0.000 2.323 305 V HA -0.186 3.937 4.120 0.004 0.000 0.244 305 V C 3.057 179.010 176.094 -0.236 0.000 1.041 305 V CA 1.769 63.920 62.300 -0.247 0.000 1.025 305 V CB -1.189 30.522 31.823 -0.187 0.000 0.656 305 V HN 0.589 nan 8.190 nan 0.000 0.451 306 A N 0.169 122.832 122.820 -0.263 0.000 1.908 306 A HA -0.169 4.153 4.320 0.004 0.000 0.218 306 A C 2.436 179.885 177.584 -0.224 0.000 1.181 306 A CA 2.228 54.142 52.037 -0.206 0.000 0.627 306 A CB -0.843 18.051 19.000 -0.176 0.000 0.818 306 A HN 0.576 nan 8.150 nan 0.000 0.445 307 A N -0.026 122.568 122.820 -0.376 0.000 1.883 307 A HA -0.250 4.072 4.320 0.004 0.000 0.217 307 A C 1.846 179.314 177.584 -0.195 0.000 1.186 307 A CA 2.289 54.116 52.037 -0.349 0.000 0.624 307 A CB -0.824 17.690 19.000 -0.810 0.000 0.822 307 A HN 0.639 nan 8.150 nan 0.000 0.444 308 D N -2.361 117.916 120.400 -0.205 0.000 2.117 308 D HA 0.122 4.764 4.640 0.004 0.000 0.198 308 D C 1.460 177.709 176.300 -0.085 0.000 0.982 308 D CA 2.382 56.314 54.000 -0.114 0.000 0.828 308 D CB -0.173 40.561 40.800 -0.110 0.000 0.967 308 D HN 0.671 nan 8.370 nan 0.000 0.464 309 G N -0.260 108.482 108.800 -0.097 0.000 2.199 309 G HA2 -0.384 3.578 3.960 0.004 0.000 0.254 309 G HA3 -0.384 3.578 3.960 0.004 0.000 0.254 309 G C 1.329 176.197 174.900 -0.053 0.000 0.982 309 G CA 0.522 45.581 45.100 -0.069 0.000 0.632 309 G HN 0.391 nan 8.290 nan 0.000 0.529 310 R N -0.397 120.071 120.500 -0.054 0.000 2.173 310 R HA 0.356 4.699 4.340 0.004 0.000 0.208 310 R C 1.230 177.506 176.300 -0.041 0.000 1.035 310 R CA 0.472 56.547 56.100 -0.042 0.000 1.004 310 R CB 0.209 30.486 30.300 -0.038 0.000 0.917 310 R HN 0.473 nan 8.270 nan 0.000 0.462 311 I N 1.331 121.870 120.570 -0.052 0.000 2.472 311 I HA 0.079 4.251 4.170 0.004 0.000 0.290 311 I C -0.062 176.031 176.117 -0.040 0.000 1.016 311 I CA 0.036 61.307 61.300 -0.047 0.000 1.348 311 I CB 1.304 39.267 38.000 -0.060 0.000 1.417 311 I HN 0.020 nan 8.210 nan 0.000 0.521 312 E N 6.235 126.420 120.200 -0.025 0.000 2.343 312 E HA 0.399 4.751 4.350 0.004 0.000 0.270 312 E C -2.506 174.092 176.600 -0.003 0.000 0.895 312 E CA -2.078 54.313 56.400 -0.015 0.000 0.767 312 E CB 1.827 31.521 29.700 -0.009 0.000 1.248 312 E HN 0.252 nan 8.360 nan 0.000 0.440 313 P HA -0.018 nan 4.420 nan 0.000 0.264 313 P C 0.615 177.926 177.300 0.019 0.000 1.183 313 P CA 1.006 64.110 63.100 0.007 0.000 0.763 313 P CB 0.434 32.134 31.700 -0.000 0.000 0.807 314 G N 1.808 110.635 108.800 0.045 0.000 2.241 314 G HA2 -0.199 3.764 3.960 0.004 0.000 0.244 314 G HA3 -0.199 3.764 3.960 0.004 0.000 0.244 314 G C -0.040 174.960 174.900 0.166 0.000 0.998 314 G CA -0.243 44.891 45.100 0.057 0.000 0.621 314 G HN 0.514 nan 8.290 nan 0.000 0.519 315 D N 0.605 121.073 120.400 0.113 0.000 2.472 315 D HA 0.321 4.963 4.640 0.004 0.000 0.237 315 D C 0.837 177.220 176.300 0.137 0.000 1.141 315 D CA 0.359 54.420 54.000 0.102 0.000 0.875 315 D CB 0.622 41.438 40.800 0.027 0.000 1.192 315 D HN 0.433 nan 8.370 nan 0.000 0.450 316 M N 2.643 122.271 119.600 0.046 0.000 2.146 316 M HA 0.176 4.658 4.480 0.004 0.000 0.357 316 M C -0.915 175.271 176.300 -0.190 0.000 1.261 316 M CA -0.863 54.296 55.300 -0.235 0.000 1.106 316 M CB 0.737 33.156 32.600 -0.302 0.000 1.612 316 M HN 0.185 nan 8.290 nan 0.000 0.470 317 L N 6.365 127.446 121.223 -0.237 0.000 2.313 317 L HA 0.240 4.583 4.340 0.004 0.000 0.282 317 L C -0.279 176.523 176.870 -0.114 0.000 1.092 317 L CA 0.560 55.294 54.840 -0.177 0.000 0.831 317 L CB 0.626 42.539 42.059 -0.242 0.000 1.159 317 L HN 0.933 nan 8.230 nan 0.000 0.442 318 L N 3.121 124.308 121.223 -0.059 0.000 2.362 318 L HA 0.314 4.656 4.340 0.004 0.000 0.204 318 L C 0.558 177.490 176.870 0.104 0.000 1.060 318 L CA 0.141 54.987 54.840 0.010 0.000 0.827 318 L CB 0.018 42.069 42.059 -0.013 0.000 1.027 318 L HN 0.697 nan 8.230 nan 0.000 0.474 319 Q N 0.044 119.892 119.800 0.080 0.000 2.426 319 Q HA 0.465 4.807 4.340 0.004 0.000 0.278 319 Q C -2.009 174.043 176.000 0.086 0.000 1.007 319 Q CA -0.382 55.523 55.803 0.170 0.000 0.850 319 Q CB 3.223 32.015 28.738 0.091 0.000 1.427 319 Q HN -0.130 nan 8.270 nan 0.000 0.391 320 V N 4.337 124.360 119.914 0.181 0.000 2.443 320 V HA 0.441 4.563 4.120 0.004 0.000 0.293 320 V C -0.438 175.727 176.094 0.117 0.000 1.021 320 V CA -0.693 61.650 62.300 0.072 0.000 0.848 320 V CB 1.279 33.104 31.823 0.004 0.000 0.998 320 V HN 0.985 nan 8.190 nan 0.000 0.424 324 N N 1.879 120.524 118.700 -0.092 0.000 2.408 324 N HA 0.456 5.198 4.740 0.004 0.000 0.257 324 N C -0.318 175.078 175.510 -0.190 0.000 1.064 324 N CA 0.072 53.093 53.050 -0.047 0.000 0.952 324 N CB 0.401 38.859 38.487 -0.049 0.000 1.093 324 N HN 0.490 nan 8.380 nan 0.000 0.490 325 F N 1.239 121.172 119.950 -0.029 0.000 2.717 325 F HA 0.245 4.775 4.527 0.004 0.000 0.295 325 F C 1.782 177.554 175.800 -0.047 0.000 1.117 325 F CA -0.046 57.932 58.000 -0.037 0.000 1.361 325 F CB 0.248 39.220 39.000 -0.046 0.000 1.112 325 F HN 0.545 nan 8.300 nan 0.000 0.594 326 E N 0.374 120.630 120.200 0.094 0.000 2.130 326 E HA -0.191 4.161 4.350 0.004 0.000 0.196 326 E C 0.543 177.152 176.600 0.015 0.000 0.998 326 E CA 1.181 57.602 56.400 0.035 0.000 0.806 326 E CB -0.165 29.549 29.700 0.023 0.000 0.738 326 E HN 0.363 nan 8.360 nan 0.000 0.459 327 N N -0.152 118.549 118.700 0.003 0.000 2.433 327 N HA 0.159 4.901 4.740 0.004 0.000 0.270 327 N C -0.685 174.814 175.510 -0.020 0.000 1.354 327 N CA -0.007 53.041 53.050 -0.005 0.000 0.889 327 N CB 0.908 39.391 38.487 -0.007 0.000 1.285 327 N HN 0.108 nan 8.380 nan 0.000 0.503 328 M N 1.327 120.913 119.600 -0.023 0.000 2.423 328 M HA 0.259 4.742 4.480 0.004 0.000 0.335 328 M C 0.502 176.801 176.300 -0.002 0.000 1.177 328 M CA -0.390 54.883 55.300 -0.046 0.000 1.038 328 M CB 1.344 33.869 32.600 -0.126 0.000 1.641 328 M HN 0.084 nan 8.290 nan 0.000 0.455 329 S N 2.835 118.531 115.700 -0.005 0.000 2.600 329 S HA 0.206 4.678 4.470 0.004 0.000 0.265 329 S C 0.678 175.299 174.600 0.036 0.000 1.325 329 S CA -0.583 57.627 58.200 0.017 0.000 1.002 329 S CB 0.597 63.802 63.200 0.009 0.000 0.921 329 S HN 0.831 nan 8.310 nan 0.000 0.554 330 N N 1.579 120.308 118.700 0.047 0.000 2.069 330 N HA -0.125 4.617 4.740 0.004 0.000 0.191 330 N C 1.088 176.631 175.510 0.055 0.000 1.031 330 N CA 1.759 54.846 53.050 0.061 0.000 0.852 330 N CB -0.779 37.741 38.487 0.055 0.000 1.018 330 N HN 0.681 nan 8.380 nan 0.000 0.423 331 D N 0.609 121.030 120.400 0.036 0.000 2.178 331 D HA -0.081 4.562 4.640 0.004 0.000 0.202 331 D C 1.092 177.406 176.300 0.024 0.000 0.974 331 D CA 0.797 54.815 54.000 0.030 0.000 0.841 331 D CB -0.243 40.569 40.800 0.019 0.000 0.953 331 D HN 0.213 nan 8.370 nan 0.000 0.478 332 D N 0.195 120.601 120.400 0.009 0.000 2.183 332 D HA -0.014 4.629 4.640 0.004 0.000 0.203 332 D C 1.987 178.272 176.300 -0.025 0.000 0.969 332 D CA 0.883 54.872 54.000 -0.019 0.000 0.842 332 D CB -0.173 40.599 40.800 -0.046 0.000 0.957 332 D HN 0.103 nan 8.370 nan 0.000 0.484 333 A N 0.453 123.286 122.820 0.022 0.000 1.898 333 A HA -0.127 4.195 4.320 0.004 0.000 0.216 333 A C 2.460 180.154 177.584 0.183 0.000 1.181 333 A CA 1.097 53.219 52.037 0.142 0.000 0.620 333 A CB -0.778 18.394 19.000 0.287 0.000 0.819 333 A HN 0.125 nan 8.150 nan 0.000 0.442 334 V N 0.217 120.201 119.914 0.117 0.000 2.282 334 V HA -0.352 3.770 4.120 0.004 0.000 0.249 334 V C 2.672 178.819 176.094 0.088 0.000 1.057 334 V CA 2.504 64.863 62.300 0.098 0.000 1.032 334 V CB -0.891 30.972 31.823 0.066 0.000 0.645 334 V HN 0.561 nan 8.190 nan 0.000 0.447 335 R N -0.511 120.024 120.500 0.059 0.000 2.083 335 R HA -0.143 4.199 4.340 0.004 0.000 0.237 335 R C 2.214 178.547 176.300 0.056 0.000 1.137 335 R CA 1.670 57.795 56.100 0.042 0.000 0.951 335 R CB -0.702 29.608 30.300 0.016 0.000 0.851 335 R HN 0.416 nan 8.270 nan 0.000 0.434 336 V N 1.352 121.298 119.914 0.053 0.000 2.358 336 V HA -0.200 3.923 4.120 0.004 0.000 0.246 336 V C 2.255 178.449 176.094 0.167 0.000 1.047 336 V CA 1.597 63.937 62.300 0.066 0.000 1.035 336 V CB -0.395 31.398 31.823 -0.049 0.000 0.658 336 V HN 0.263 nan 8.190 nan 0.000 0.452 337 L N -0.041 121.317 121.223 0.225 0.000 2.093 337 L HA -0.165 4.177 4.340 0.004 0.000 0.208 337 L C 3.126 180.097 176.870 0.168 0.000 1.085 337 L CA 1.781 56.747 54.840 0.211 0.000 0.755 337 L CB -0.870 41.292 42.059 0.171 0.000 0.904 337 L HN 0.382 nan 8.230 nan 0.000 0.435 338 R N 0.554 121.145 120.500 0.150 0.000 2.103 338 R HA -0.250 4.093 4.340 0.004 0.000 0.242 338 R C 1.799 178.209 176.300 0.184 0.000 1.142 338 R CA 2.094 58.286 56.100 0.154 0.000 0.960 338 R CB -1.650 28.701 30.300 0.085 0.000 0.858 338 R HN 0.709 nan 8.270 nan 0.000 0.439 339 D N -1.318 119.165 120.400 0.137 0.000 2.350 339 D HA 0.042 4.684 4.640 0.004 0.000 0.213 339 D C 1.567 177.948 176.300 0.136 0.000 1.031 339 D CA 0.593 54.662 54.000 0.116 0.000 0.861 339 D CB 0.136 40.975 40.800 0.065 0.000 0.926 339 D HN 0.513 nan 8.370 nan 0.000 0.520 340 I N 0.221 120.879 120.570 0.147 0.000 3.616 340 I HA -0.061 4.112 4.170 0.004 0.000 0.296 340 I C 1.649 177.814 176.117 0.081 0.000 1.226 340 I CA 0.203 61.571 61.300 0.114 0.000 1.394 340 I CB 0.543 38.618 38.000 0.125 0.000 1.171 340 I HN -0.199 nan 8.210 nan 0.000 0.442 341 V N 0.725 120.668 119.914 0.047 0.000 2.809 341 V HA -0.205 3.917 4.120 0.004 0.000 0.256 341 V C 1.573 177.532 176.094 -0.224 0.000 1.080 341 V CA 1.578 63.803 62.300 -0.125 0.000 1.102 341 V CB -1.080 30.604 31.823 -0.232 0.000 0.705 341 V HN 0.489 nan 8.190 nan 0.000 0.475 342 H N -1.159 117.935 119.070 0.040 0.000 2.586 342 H HA 0.261 4.819 4.556 0.004 0.000 0.273 342 H C 0.834 176.181 175.328 0.032 0.000 0.997 342 H CA -0.298 55.772 56.048 0.037 0.000 1.177 342 H CB 0.054 29.837 29.762 0.034 0.000 1.471 342 H HN 0.333 nan 8.280 nan 0.000 0.538 343 K N 2.081 122.554 120.400 0.123 0.000 2.355 343 K HA 0.118 4.440 4.320 0.004 0.000 0.270 343 K C -2.248 174.386 176.600 0.056 0.000 1.003 343 K CA -1.570 54.765 56.287 0.080 0.000 0.957 343 K CB 0.118 32.655 32.500 0.063 0.000 0.939 343 K HN 0.041 nan 8.250 nan 0.000 0.482 344 P HA 0.085 nan 4.420 nan 0.000 0.266 344 P C -0.052 177.264 177.300 0.028 0.000 1.195 344 P CA 0.264 63.385 63.100 0.035 0.000 0.768 344 P CB 0.669 32.387 31.700 0.030 0.000 0.838 345 G N 2.354 111.168 108.800 0.023 0.000 2.384 345 G HA2 0.042 4.004 3.960 0.004 0.000 0.668 345 G HA3 0.042 4.004 3.960 0.004 0.000 0.668 345 G C -3.103 171.806 174.900 0.016 0.000 1.280 345 G CA -1.092 44.019 45.100 0.018 0.000 0.992 345 G HN 0.469 nan 8.290 nan 0.000 0.512 346 P HA 0.563 nan 4.420 nan 0.000 0.271 346 P C -0.156 177.147 177.300 0.004 0.000 1.218 346 P CA -0.257 62.849 63.100 0.009 0.000 0.780 346 P CB 0.560 32.265 31.700 0.008 0.000 0.901 347 I N 1.563 122.130 120.570 -0.005 0.000 2.354 347 I HA 0.276 4.449 4.170 0.004 0.000 0.292 347 I C -0.471 175.634 176.117 -0.020 0.000 0.989 347 I CA -0.915 60.376 61.300 -0.015 0.000 1.188 347 I CB 1.671 39.652 38.000 -0.032 0.000 1.342 347 I HN -0.043 nan 8.210 nan 0.000 0.457 348 V N 7.603 127.508 119.914 -0.015 0.000 2.378 348 V HA 0.417 4.540 4.120 0.004 0.000 0.288 348 V C -0.093 175.985 176.094 -0.028 0.000 1.016 348 V CA -0.507 61.782 62.300 -0.018 0.000 0.840 348 V CB 1.677 33.497 31.823 -0.006 0.000 0.994 348 V HN 0.483 nan 8.190 nan 0.000 0.431 349 L N 4.275 125.471 121.223 -0.045 0.000 2.307 349 L HA 0.609 4.952 4.340 0.004 0.000 0.284 349 L C 0.098 176.939 176.870 -0.049 0.000 1.023 349 L CA -0.163 54.640 54.840 -0.062 0.000 0.810 349 L CB 2.052 44.059 42.059 -0.086 0.000 1.231 349 L HN 0.556 nan 8.230 nan 0.000 0.423 350 T N 3.089 117.616 114.554 -0.044 0.000 2.779 350 T HA 0.562 4.915 4.350 0.004 0.000 0.280 350 T C -0.347 174.323 174.700 -0.050 0.000 0.987 350 T CA -0.485 61.593 62.100 -0.036 0.000 0.966 350 T CB 1.677 70.534 68.868 -0.018 0.000 0.933 350 T HN 0.411 nan 8.240 nan 0.000 0.442 351 V N 0.298 120.181 119.914 -0.051 0.000 2.962 351 V HA 1.005 5.128 4.120 0.004 0.000 0.313 351 V C -0.470 175.595 176.094 -0.047 0.000 1.099 351 V CA -1.551 60.715 62.300 -0.056 0.000 0.971 351 V CB 1.649 33.441 31.823 -0.053 0.000 1.028 351 V HN 0.970 nan 8.190 nan 0.000 0.430 352 A N 3.264 126.056 122.820 -0.047 0.000 2.276 352 A HA 0.673 4.995 4.320 0.004 0.000 0.300 352 A C 0.194 177.773 177.584 -0.008 0.000 1.235 352 A CA -0.673 51.343 52.037 -0.036 0.000 0.867 352 A CB 0.287 19.264 19.000 -0.039 0.000 1.137 352 A HN 0.780 nan 8.150 nan 0.000 0.527 353 K N 1.850 122.245 120.400 -0.009 0.000 2.401 353 K HA 0.191 4.514 4.320 0.004 0.000 0.278 353 K C 0.387 177.002 176.600 0.024 0.000 1.018 353 K CA 0.182 56.472 56.287 0.005 0.000 0.981 353 K CB 1.047 33.544 32.500 -0.005 0.000 0.933 353 K HN 0.585 nan 8.250 nan 0.000 0.477 354 S N 0.791 116.514 115.700 0.038 0.000 2.578 354 S HA 0.251 4.723 4.470 0.004 0.000 0.231 354 S C 0.574 175.190 174.600 0.027 0.000 0.994 354 S CA 0.088 58.318 58.200 0.050 0.000 0.956 354 S CB 0.348 63.597 63.200 0.082 0.000 0.870 354 S HN 0.936 nan 8.310 nan 0.000 0.494 360 I N 2.013 122.589 120.570 0.010 0.000 2.359 360 I HA 0.277 4.449 4.170 0.004 0.000 0.294 360 I C 0.086 176.221 176.117 0.030 0.000 0.987 360 I CA -1.086 60.220 61.300 0.011 0.000 1.225 360 I CB 1.394 39.395 38.000 0.002 0.000 1.366 360 I HN 0.405 nan 8.210 nan 0.000 0.466 361 V N 7.282 127.218 119.914 0.036 0.000 2.470 361 V HA 0.128 4.250 4.120 0.004 0.000 0.276 361 V C 1.354 177.498 176.094 0.083 0.000 1.040 361 V CA -0.105 62.231 62.300 0.060 0.000 1.008 361 V CB 0.957 32.812 31.823 0.052 0.000 0.990 361 V HN 0.589 nan 8.190 nan 0.000 0.477 362 L N 3.417 124.712 121.223 0.121 0.000 2.253 362 L HA 0.317 4.659 4.340 0.004 0.000 0.205 362 L C 0.390 177.418 176.870 0.263 0.000 1.078 362 L CA 0.630 55.564 54.840 0.157 0.000 0.805 362 L CB 0.223 42.364 42.059 0.136 0.000 0.963 362 L HN 0.660 nan 8.230 nan 0.000 0.459 363 W N -0.693 120.620 121.300 0.022 0.000 3.818 363 W HA 0.465 5.126 4.660 0.000 0.000 0.283 363 W C -1.270 175.259 176.519 0.017 0.000 1.265 363 W CA -0.543 56.815 57.345 0.021 0.000 1.226 363 W CB 1.452 30.922 29.460 0.017 0.000 1.281 363 W HN -0.300 nan 8.180 nan 0.000 0.539 364 S N 3.304 118.688 115.700 -0.526 0.000 2.566 364 S HA 0.242 4.714 4.470 0.004 0.000 0.273 364 S C -0.578 173.483 174.600 -0.899 0.000 1.157 364 S CA -0.208 57.674 58.200 -0.529 0.000 0.938 364 S CB 1.028 64.111 63.200 -0.194 0.000 1.087 364 S HN 0.564 nan 8.310 nan 0.000 0.474 365 D N 3.722 123.614 120.400 -0.847 0.000 2.424 365 D HA 0.178 4.821 4.640 0.004 0.000 0.220 365 D C 0.210 176.373 176.300 -0.229 0.000 1.150 365 D CA -0.232 53.446 54.000 -0.537 0.000 0.831 365 D CB -0.293 40.265 40.800 -0.404 0.000 0.981 365 D HN 0.540 nan 8.370 nan 0.000 0.500 366 I N 2.247 122.710 120.570 -0.178 0.000 2.505 366 I HA 0.129 4.301 4.170 0.004 0.000 0.287 366 I C -1.347 174.709 176.117 -0.101 0.000 1.104 366 I CA -1.408 59.836 61.300 -0.093 0.000 1.387 366 I CB 0.222 38.187 38.000 -0.058 0.000 1.404 366 I HN -0.121 nan 8.210 nan 0.000 0.528 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 367 P CB 0.000 31.669 31.700 -0.051 0.000 0.726