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 3iql_1_A DATA FIRST_RESID 287 DATA SEQUENCE SVGSDQPCCR ALYDFEPENE GELGFKEGDI ITLTNQIDEN WYEGMLHGQS DATA SEQUENCE GFFPINYVEI LVALPH 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 287 S HA 0.000 nan 4.470 nan 0.000 0.327 287 S C 0.000 174.597 174.600 -0.005 0.000 1.055 287 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 287 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 288 V N 0.946 120.856 119.914 -0.006 0.000 2.999 288 V HA 0.721 4.843 4.120 0.004 0.000 0.307 288 V C 0.968 177.056 176.094 -0.010 0.000 1.084 288 V CA 0.391 62.686 62.300 -0.008 0.000 1.155 288 V CB 0.322 32.138 31.823 -0.011 0.000 0.975 288 V HN 1.918 nan 8.190 nan 0.000 0.490 289 G N 2.768 111.562 108.800 -0.010 0.000 2.554 289 G HA2 0.284 4.246 3.960 0.004 0.000 0.238 289 G HA3 0.284 4.246 3.960 0.004 0.000 0.238 289 G C 1.015 175.907 174.900 -0.013 0.000 1.259 289 G CA 0.142 45.236 45.100 -0.010 0.000 0.843 289 G HN 1.774 nan 8.290 nan 0.000 0.582 290 S N -0.013 115.680 115.700 -0.012 0.000 2.507 290 S HA -0.133 4.340 4.470 0.004 0.000 0.235 290 S C 1.360 175.951 174.600 -0.014 0.000 0.988 290 S CA 1.291 59.483 58.200 -0.013 0.000 0.944 290 S CB -0.029 63.165 63.200 -0.011 0.000 0.762 290 S HN 0.687 nan 8.310 nan 0.000 0.526 291 D N 0.309 120.701 120.400 -0.013 0.000 2.328 291 D HA 0.063 4.706 4.640 0.004 0.000 0.226 291 D C 0.565 176.855 176.300 -0.017 0.000 1.066 291 D CA -0.164 53.828 54.000 -0.013 0.000 0.861 291 D CB -0.468 40.325 40.800 -0.010 0.000 0.912 291 D HN 0.439 nan 8.370 nan 0.000 0.521 292 Q N 1.767 121.555 119.800 -0.020 0.000 2.271 292 Q HA 0.224 4.566 4.340 0.004 0.000 0.273 292 Q C -2.478 173.503 176.000 -0.032 0.000 1.051 292 Q CA -1.672 54.117 55.803 -0.024 0.000 0.901 292 Q CB 0.812 29.536 28.738 -0.024 0.000 1.174 292 Q HN -0.062 nan 8.270 nan 0.000 0.385 293 P HA 0.006 nan 4.420 nan 0.000 0.264 293 P C -0.999 176.262 177.300 -0.065 0.000 1.183 293 P CA 0.012 63.082 63.100 -0.051 0.000 0.763 293 P CB 0.345 32.011 31.700 -0.057 0.000 0.807 294 C N 1.498 120.752 119.300 -0.077 0.000 3.275 294 C HA 0.837 5.300 4.460 0.004 0.000 0.340 294 C C -0.892 174.042 174.990 -0.093 0.000 1.366 294 C CA -0.909 58.057 59.018 -0.087 0.000 1.227 294 C CB 0.772 28.466 27.740 -0.076 0.000 1.512 294 C HN 0.901 nan 8.230 nan 0.000 0.461 295 C N 0.566 119.800 119.300 -0.109 0.000 3.239 295 C HA 0.892 5.354 4.460 0.004 0.000 0.317 295 C C -0.748 174.151 174.990 -0.152 0.000 1.310 295 C CA -0.529 58.430 59.018 -0.098 0.000 1.371 295 C CB 1.438 29.150 27.740 -0.047 0.000 1.714 295 C HN 1.427 nan 8.230 nan 0.000 0.473 296 R N 1.608 122.028 120.500 -0.132 0.000 2.294 296 R HA 0.648 4.991 4.340 0.004 0.000 0.319 296 R C 0.133 176.307 176.300 -0.211 0.000 0.984 296 R CA -0.047 55.953 56.100 -0.167 0.000 0.861 296 R CB 1.347 31.578 30.300 -0.115 0.000 1.104 296 R HN 1.212 nan 8.270 nan 0.000 0.451 297 A N 5.261 127.895 122.820 -0.309 0.000 2.492 297 A HA 0.132 4.455 4.320 0.004 0.000 0.254 297 A C 0.824 178.311 177.584 -0.162 0.000 1.091 297 A CA -0.158 51.709 52.037 -0.283 0.000 0.768 297 A CB 0.164 18.979 19.000 -0.309 0.000 1.028 297 A HN 0.939 nan 8.150 nan 0.000 0.498 298 L N 1.494 122.566 121.223 -0.252 0.000 2.529 298 L HA 0.172 4.514 4.340 0.004 0.000 0.223 298 L C -0.533 175.816 176.870 -0.868 0.000 1.113 298 L CA 0.423 54.870 54.840 -0.655 0.000 0.861 298 L CB -0.371 41.096 42.059 -0.987 0.000 1.012 298 L HN 0.806 nan 8.230 nan 0.000 0.461 299 Y N -2.447 117.950 120.300 0.162 0.000 2.638 299 Y HA 0.349 4.905 4.550 0.010 0.000 0.335 299 Y C -0.518 175.602 175.900 0.367 0.000 1.155 299 Y CA -1.988 56.209 58.100 0.162 0.000 1.046 299 Y CB 0.402 38.845 38.460 -0.028 0.000 1.303 299 Y HN -0.217 nan 8.280 nan 0.000 0.460 300 D N 1.158 121.820 120.400 0.438 0.000 2.399 300 D HA 0.170 4.813 4.640 0.004 0.000 0.241 300 D C -1.205 175.336 176.300 0.401 0.000 1.133 300 D CA 0.558 54.771 54.000 0.356 0.000 0.890 300 D CB 0.696 41.619 40.800 0.204 0.000 1.201 300 D HN 0.391 nan 8.370 nan 0.000 0.432 301 F N 1.146 120.986 119.950 -0.184 0.000 2.553 301 F HA 0.240 4.768 4.527 0.000 0.000 0.335 301 F C -0.502 175.093 175.800 -0.341 0.000 1.148 301 F CA -0.799 56.956 58.000 -0.409 0.000 0.963 301 F CB 1.137 39.468 39.000 -1.115 0.000 1.217 301 F HN 0.124 nan 8.300 nan 0.000 0.441 302 E N 7.471 127.303 120.200 -0.614 0.000 2.174 302 E HA 0.313 4.666 4.350 0.004 0.000 0.282 302 E C -2.355 173.771 176.600 -0.789 0.000 0.992 302 E CA -2.077 54.010 56.400 -0.523 0.000 0.803 302 E CB 1.068 30.617 29.700 -0.251 0.000 1.090 302 E HN 0.313 nan 8.360 nan 0.000 0.396 303 P HA 0.011 nan 4.420 nan 0.000 0.276 303 P C -0.239 176.909 177.300 -0.253 0.000 1.230 303 P CA 0.264 63.098 63.100 -0.443 0.000 0.776 303 P CB 1.077 32.658 31.700 -0.198 0.000 0.888 304 E N 1.903 121.999 120.200 -0.172 0.000 2.460 304 E HA 0.002 4.355 4.350 0.004 0.000 0.200 304 E C 0.001 176.583 176.600 -0.030 0.000 1.011 304 E CA 0.016 56.371 56.400 -0.075 0.000 0.912 304 E CB 0.372 30.056 29.700 -0.026 0.000 0.953 304 E HN 0.604 nan 8.360 nan 0.000 0.494 305 N N -1.921 116.770 118.700 -0.015 0.000 2.610 305 N HA 0.037 4.780 4.740 0.004 0.000 0.264 305 N C -0.042 175.478 175.510 0.016 0.000 1.348 305 N CA -0.694 52.356 53.050 0.000 0.000 0.819 305 N CB 0.760 39.247 38.487 0.000 0.000 1.521 305 N HN -0.210 nan 8.380 nan 0.000 0.497 306 E N -0.563 119.647 120.200 0.018 0.000 2.338 306 E HA -0.031 4.321 4.350 0.004 0.000 0.197 306 E C 1.206 177.837 176.600 0.052 0.000 1.007 306 E CA 1.006 57.421 56.400 0.026 0.000 0.849 306 E CB -0.382 29.329 29.700 0.018 0.000 0.774 306 E HN 0.781 nan 8.360 nan 0.000 0.506 307 G N 0.269 109.120 108.800 0.085 0.000 2.777 307 G HA2 -0.073 3.889 3.960 0.004 0.000 0.211 307 G HA3 -0.073 3.889 3.960 0.004 0.000 0.211 307 G C 0.291 175.313 174.900 0.205 0.000 1.149 307 G CA -0.220 44.974 45.100 0.156 0.000 0.785 307 G HN 0.159 nan 8.290 nan 0.000 0.536 308 E N -0.313 120.003 120.200 0.195 0.000 2.331 308 E HA 0.367 4.720 4.350 0.004 0.000 0.272 308 E C -1.099 175.654 176.600 0.256 0.000 1.036 308 E CA -0.694 55.892 56.400 0.311 0.000 0.864 308 E CB 2.083 31.978 29.700 0.325 0.000 1.035 308 E HN 0.058 nan 8.360 nan 0.000 0.408 309 L N 2.747 124.213 121.223 0.405 0.000 2.262 309 L HA 0.377 4.720 4.340 0.004 0.000 0.288 309 L C 0.093 177.170 176.870 0.346 0.000 1.035 309 L CA 0.044 55.079 54.840 0.325 0.000 0.820 309 L CB 0.745 43.028 42.059 0.374 0.000 1.204 309 L HN 0.535 nan 8.230 nan 0.000 0.424 310 G N 4.054 112.924 108.800 0.116 0.000 2.537 310 G HA2 0.547 4.510 3.960 0.004 0.000 0.273 310 G HA3 0.547 4.510 3.960 0.004 0.000 0.273 310 G C -0.984 173.968 174.900 0.087 0.000 1.189 310 G CA -0.229 44.824 45.100 -0.077 0.000 0.881 310 G HN 0.747 nan 8.290 nan 0.000 0.535 311 F N -2.308 117.722 119.950 0.133 0.000 2.807 311 F HA 0.670 5.197 4.527 -0.001 0.000 0.316 311 F C -0.956 174.917 175.800 0.122 0.000 1.162 311 F CA -1.644 56.409 58.000 0.089 0.000 0.910 311 F CB 1.279 40.282 39.000 0.005 0.000 1.314 311 F HN 0.226 nan 8.300 nan 0.000 0.454 312 K N 0.846 121.493 120.400 0.413 0.000 2.208 312 K HA 0.255 4.577 4.320 0.004 0.000 0.247 312 K C -0.565 176.214 176.600 0.298 0.000 0.953 312 K CA -0.845 55.620 56.287 0.297 0.000 0.837 312 K CB 1.834 34.441 32.500 0.178 0.000 1.131 312 K HN 0.803 nan 8.250 nan 0.000 0.431 313 E N 0.638 120.979 120.200 0.236 0.000 2.608 313 E HA -0.111 4.242 4.350 0.004 0.000 0.259 313 E C 0.581 177.215 176.600 0.056 0.000 0.951 313 E CA 1.719 58.196 56.400 0.127 0.000 0.945 313 E CB 0.160 29.909 29.700 0.083 0.000 0.916 313 E HN 0.779 nan 8.360 nan 0.000 0.477 314 G N 4.520 113.314 108.800 -0.010 0.000 2.241 314 G HA2 -0.235 3.727 3.960 0.004 0.000 0.244 314 G HA3 -0.235 3.727 3.960 0.004 0.000 0.244 314 G C -0.011 174.861 174.900 -0.046 0.000 0.998 314 G CA 0.240 45.321 45.100 -0.032 0.000 0.621 314 G HN 0.622 nan 8.290 nan 0.000 0.519 315 D N 1.085 121.460 120.400 -0.041 0.000 2.443 315 D HA 0.386 5.028 4.640 0.004 0.000 0.239 315 D C 0.852 177.046 176.300 -0.177 0.000 1.136 315 D CA 0.133 54.086 54.000 -0.077 0.000 0.879 315 D CB 0.644 41.411 40.800 -0.054 0.000 1.195 315 D HN 0.149 nan 8.370 nan 0.000 0.443 316 I N 3.279 123.755 120.570 -0.156 0.000 2.307 316 I HA 0.256 4.428 4.170 0.004 0.000 0.289 316 I C 0.453 176.437 176.117 -0.221 0.000 1.021 316 I CA -0.447 60.750 61.300 -0.172 0.000 1.224 316 I CB 0.196 38.132 38.000 -0.108 0.000 1.376 316 I HN 0.147 nan 8.210 nan 0.000 0.470 317 I N 5.402 125.802 120.570 -0.282 0.000 2.353 317 I HA 0.192 4.365 4.170 0.004 0.000 0.293 317 I C 0.675 176.688 176.117 -0.172 0.000 0.992 317 I CA -0.294 60.825 61.300 -0.302 0.000 1.268 317 I CB 1.354 39.031 38.000 -0.540 0.000 1.387 317 I HN 0.457 nan 8.210 nan 0.000 0.478 318 T N 7.134 121.617 114.554 -0.119 0.000 2.779 318 T HA 0.239 4.592 4.350 0.004 0.000 0.296 318 T C -0.279 174.409 174.700 -0.021 0.000 0.938 318 T CA -0.209 61.851 62.100 -0.065 0.000 1.119 318 T CB 0.442 69.280 68.868 -0.049 0.000 0.891 318 T HN 0.191 nan 8.240 nan 0.000 0.526 319 L N 4.807 126.008 121.223 -0.037 0.000 2.276 319 L HA 0.478 4.820 4.340 0.004 0.000 0.286 319 L C 1.240 178.090 176.870 -0.034 0.000 1.061 319 L CA 0.334 55.150 54.840 -0.041 0.000 0.807 319 L CB 1.127 43.084 42.059 -0.170 0.000 1.177 319 L HN 0.807 nan 8.230 nan 0.000 0.429 320 T N 0.517 115.072 114.554 0.002 0.000 2.955 320 T HA 0.381 4.734 4.350 0.004 0.000 0.251 320 T C 0.499 175.215 174.700 0.027 0.000 1.002 320 T CA -0.058 62.048 62.100 0.011 0.000 0.970 320 T CB -0.082 68.799 68.868 0.021 0.000 1.091 320 T HN 0.494 nan 8.240 nan 0.000 0.495 321 N N 0.138 118.868 118.700 0.050 0.000 2.961 321 N HA 0.294 5.036 4.740 0.004 0.000 0.245 321 N C -2.356 173.265 175.510 0.185 0.000 1.404 321 N CA -0.539 52.572 53.050 0.102 0.000 0.880 321 N CB 2.118 40.682 38.487 0.129 0.000 1.461 321 N HN 0.311 nan 8.380 nan 0.000 0.510 322 Q N 1.809 121.735 119.800 0.210 0.000 2.325 322 Q HA 0.465 4.807 4.340 0.004 0.000 0.270 322 Q C 0.385 176.484 176.000 0.165 0.000 1.020 322 Q CA -0.527 55.445 55.803 0.280 0.000 0.785 322 Q CB 1.210 30.122 28.738 0.289 0.000 1.259 322 Q HN 0.763 nan 8.270 nan 0.000 0.452 323 I N 0.528 121.186 120.570 0.147 0.000 2.867 323 I HA 0.269 4.441 4.170 0.004 0.000 0.265 323 I C 0.038 176.181 176.117 0.043 0.000 1.162 323 I CA 0.341 61.687 61.300 0.077 0.000 1.471 323 I CB 0.287 38.285 38.000 -0.003 0.000 1.123 323 I HN 0.548 nan 8.210 nan 0.000 0.440 324 D N 0.215 120.647 120.400 0.054 0.000 3.103 324 D HA -0.004 4.638 4.640 0.004 0.000 0.337 324 D C 0.502 176.796 176.300 -0.009 0.000 1.356 324 D CA -0.023 53.997 54.000 0.033 0.000 0.951 324 D CB -0.121 40.710 40.800 0.052 0.000 1.438 324 D HN 0.150 nan 8.370 nan 0.000 0.562 325 E N -0.123 120.063 120.200 -0.023 0.000 2.511 325 E HA -0.032 4.320 4.350 0.004 0.000 0.196 325 E C -0.036 176.470 176.600 -0.156 0.000 1.066 325 E CA 0.768 57.124 56.400 -0.074 0.000 0.871 325 E CB -0.499 29.170 29.700 -0.051 0.000 0.863 325 E HN 0.504 nan 8.360 nan 0.000 0.520 326 N N -1.218 117.377 118.700 -0.176 0.000 2.297 326 N HA 0.128 4.871 4.740 0.004 0.000 0.208 326 N C -0.864 174.256 175.510 -0.651 0.000 1.176 326 N CA -0.230 52.575 53.050 -0.407 0.000 0.882 326 N CB 0.467 38.686 38.487 -0.446 0.000 1.134 326 N HN 0.034 nan 8.380 nan 0.000 0.489 327 W N 0.539 121.668 121.300 -0.285 0.000 2.739 327 W HA 0.476 5.138 4.660 0.004 0.000 0.331 327 W C -0.804 175.534 176.519 -0.301 0.000 1.049 327 W CA -0.736 56.436 57.345 -0.289 0.000 1.234 327 W CB 0.688 30.037 29.460 -0.186 0.000 1.404 327 W HN -0.137 nan 8.180 nan 0.000 0.477 328 Y N 1.091 121.278 120.300 -0.188 0.000 2.432 328 Y HA 0.378 4.930 4.550 0.003 0.000 0.322 328 Y C 0.457 176.218 175.900 -0.231 0.000 1.246 328 Y CA -1.058 56.838 58.100 -0.340 0.000 1.268 328 Y CB 1.556 39.546 38.460 -0.783 0.000 1.276 328 Y HN 0.304 nan 8.280 nan 0.000 0.499 329 E N 0.203 120.489 120.200 0.144 0.000 2.227 329 E HA 0.651 5.003 4.350 0.004 0.000 0.268 329 E C -0.746 175.955 176.600 0.169 0.000 0.907 329 E CA -0.546 55.916 56.400 0.103 0.000 0.786 329 E CB 1.873 31.629 29.700 0.093 0.000 1.191 329 E HN 0.832 nan 8.360 nan 0.000 0.411 330 G N 2.096 111.069 108.800 0.289 0.000 2.561 330 G HA2 0.486 4.449 3.960 0.004 0.000 0.310 330 G HA3 0.486 4.449 3.960 0.004 0.000 0.310 330 G C -1.458 173.527 174.900 0.143 0.000 1.292 330 G CA -0.757 44.508 45.100 0.275 0.000 0.811 330 G HN 0.457 nan 8.290 nan 0.000 0.482 331 M N -0.151 119.484 119.600 0.057 0.000 2.501 331 M HA 0.710 5.192 4.480 0.004 0.000 0.293 331 M C -1.709 174.547 176.300 -0.072 0.000 1.192 331 M CA -0.775 54.524 55.300 -0.001 0.000 0.886 331 M CB 2.865 35.459 32.600 -0.011 0.000 1.710 331 M HN 0.489 nan 8.290 nan 0.000 0.457 332 L N 2.297 123.466 121.223 -0.091 0.000 2.526 332 L HA 0.486 4.828 4.340 0.004 0.000 0.263 332 L C -0.571 176.184 176.870 -0.191 0.000 0.943 332 L CA 0.254 54.945 54.840 -0.248 0.000 0.859 332 L CB 1.123 43.002 42.059 -0.299 0.000 1.313 332 L HN 0.784 nan 8.230 nan 0.000 0.406 333 H N 4.129 123.203 119.070 0.007 0.000 2.741 333 H HA -0.179 4.377 4.556 0.000 0.000 0.305 333 H C 1.243 176.577 175.328 0.009 0.000 1.169 333 H CA 1.411 57.465 56.048 0.009 0.000 1.144 333 H CB -1.503 28.268 29.762 0.015 0.000 1.397 333 H HN 1.269 nan 8.280 nan 0.000 0.409 334 G N -1.238 107.603 108.800 0.069 0.000 2.284 334 G HA2 -0.314 3.648 3.960 0.004 0.000 0.247 334 G HA3 -0.314 3.648 3.960 0.004 0.000 0.247 334 G C 0.356 175.278 174.900 0.035 0.000 1.012 334 G CA 0.476 45.604 45.100 0.047 0.000 0.618 334 G HN 0.482 nan 8.290 nan 0.000 0.521 335 Q N 0.556 120.383 119.800 0.045 0.000 2.312 335 Q HA 0.641 4.983 4.340 0.004 0.000 0.236 335 Q C -0.009 176.002 176.000 0.019 0.000 0.965 335 Q CA 0.285 56.109 55.803 0.035 0.000 0.894 335 Q CB 1.654 30.425 28.738 0.055 0.000 1.225 335 Q HN 0.356 nan 8.270 nan 0.000 0.478 336 S N -0.987 114.715 115.700 0.003 0.000 2.566 336 S HA 0.900 5.372 4.470 0.004 0.000 0.298 336 S C -0.569 173.995 174.600 -0.060 0.000 1.083 336 S CA 0.181 58.364 58.200 -0.027 0.000 0.978 336 S CB 1.475 64.641 63.200 -0.057 0.000 1.073 336 S HN 0.793 nan 8.310 nan 0.000 0.491 337 G N 1.833 110.570 108.800 -0.106 0.000 2.321 337 G HA2 0.429 4.391 3.960 0.004 0.000 0.296 337 G HA3 0.429 4.391 3.960 0.004 0.000 0.296 337 G C -2.039 172.735 174.900 -0.210 0.000 1.287 337 G CA -0.776 44.172 45.100 -0.253 0.000 0.846 337 G HN 0.535 nan 8.290 nan 0.000 0.508 338 F N 0.338 120.465 119.950 0.295 0.000 2.399 338 F HA 0.866 5.395 4.527 0.004 0.000 0.328 338 F C 0.378 176.535 175.800 0.595 0.000 1.084 338 F CA -0.571 57.607 58.000 0.296 0.000 1.053 338 F CB 1.641 40.666 39.000 0.041 0.000 1.209 338 F HN 0.572 nan 8.300 nan 0.000 0.502 339 F N -0.604 119.747 119.950 0.668 0.000 2.713 339 F HA 0.740 5.273 4.527 0.009 0.000 0.311 339 F C -3.470 172.325 175.800 -0.008 0.000 1.141 339 F CA -3.267 54.885 58.000 0.254 0.000 0.939 339 F CB 0.882 40.053 39.000 0.285 0.000 1.325 339 F HN 0.067 nan 8.300 nan 0.000 0.453 340 P HA 0.387 nan 4.420 nan 0.000 0.280 340 P C 0.868 178.031 177.300 -0.228 0.000 1.244 340 P CA -0.210 62.472 63.100 -0.696 0.000 0.784 340 P CB 1.133 32.337 31.700 -0.828 0.000 0.913 341 I N 2.661 122.957 120.570 -0.457 0.000 2.248 341 I HA -0.322 3.850 4.170 0.004 0.000 0.248 341 I C 1.796 177.899 176.117 -0.024 0.000 1.107 341 I CA 1.990 63.039 61.300 -0.417 0.000 1.373 341 I CB -0.659 36.916 38.000 -0.709 0.000 1.055 341 I HN 0.520 nan 8.210 nan 0.000 0.418 342 N N -0.618 118.073 118.700 -0.016 0.000 2.521 342 N HA -0.153 4.589 4.740 0.004 0.000 0.188 342 N C 1.539 177.236 175.510 0.312 0.000 1.146 342 N CA 0.335 53.448 53.050 0.104 0.000 0.893 342 N CB -0.145 38.347 38.487 0.008 0.000 0.975 342 N HN 0.413 nan 8.380 nan 0.000 0.451 343 Y N 0.787 121.200 120.300 0.190 0.000 2.466 343 Y HA 0.151 4.703 4.550 0.004 0.000 0.272 343 Y C 0.816 176.941 175.900 0.375 0.000 1.169 343 Y CA -0.687 57.685 58.100 0.452 0.000 1.285 343 Y CB 0.715 39.438 38.460 0.438 0.000 1.078 343 Y HN 0.100 nan 8.280 nan 0.000 0.523 344 V N -2.614 117.519 119.914 0.365 0.000 3.102 344 V HA 0.477 4.599 4.120 0.004 0.000 0.312 344 V C -0.870 175.296 176.094 0.120 0.000 1.135 344 V CA -1.245 61.161 62.300 0.175 0.000 1.022 344 V CB 2.169 34.118 31.823 0.209 0.000 1.056 344 V HN 0.003 nan 8.190 nan 0.000 0.436 345 E N 2.175 122.392 120.200 0.028 0.000 2.113 345 E HA 0.491 4.844 4.350 0.004 0.000 0.273 345 E C -0.733 175.879 176.600 0.020 0.000 0.924 345 E CA -0.825 55.586 56.400 0.018 0.000 0.764 345 E CB 1.464 31.144 29.700 -0.034 0.000 1.104 345 E HN 0.763 nan 8.360 nan 0.000 0.406 346 I N 5.919 126.518 120.570 0.048 0.000 2.683 346 I HA -0.112 4.060 4.170 0.004 0.000 0.286 346 I C 1.036 177.149 176.117 -0.007 0.000 1.175 346 I CA 0.347 61.659 61.300 0.020 0.000 1.429 346 I CB 0.607 38.632 38.000 0.042 0.000 1.371 346 I HN 0.710 nan 8.210 nan 0.000 0.569 347 L N 6.569 127.776 121.223 -0.028 0.000 2.433 347 L HA 0.234 4.576 4.340 0.004 0.000 0.200 347 L C -0.018 176.839 176.870 -0.022 0.000 1.059 347 L CA 0.474 55.297 54.840 -0.028 0.000 0.835 347 L CB 0.108 42.142 42.059 -0.041 0.000 1.076 347 L HN 0.311 nan 8.230 nan 0.000 0.481 348 V N 0.624 120.521 119.914 -0.029 0.000 2.525 348 V HA 0.588 4.710 4.120 0.004 0.000 0.299 348 V C -0.066 176.013 176.094 -0.026 0.000 1.034 348 V CA -0.912 61.376 62.300 -0.021 0.000 0.863 348 V CB 1.499 33.308 31.823 -0.024 0.000 0.999 348 V HN 0.190 nan 8.190 nan 0.000 0.423 349 A N 5.209 128.029 122.820 -0.000 0.000 2.351 349 A HA 0.735 5.057 4.320 0.004 0.000 0.257 349 A C -0.019 177.570 177.584 0.008 0.000 1.087 349 A CA -0.354 51.688 52.037 0.009 0.000 0.798 349 A CB 0.281 19.316 19.000 0.059 0.000 1.033 349 A HN 0.837 nan 8.150 nan 0.000 0.488 350 L N 1.666 122.886 121.223 -0.005 0.000 2.482 350 L HA 0.168 4.510 4.340 0.004 0.000 0.273 350 L C -1.665 175.236 176.870 0.050 0.000 1.228 350 L CA -1.235 53.611 54.840 0.009 0.000 0.827 350 L CB -0.266 41.799 42.059 0.011 0.000 1.099 350 L HN 0.505 nan 8.230 nan 0.000 0.494 351 P HA 0.052 nan 4.420 nan 0.000 0.268 351 P C -0.994 176.320 177.300 0.023 0.000 1.208 351 P CA 0.160 63.243 63.100 -0.029 0.000 0.777 351 P CB 0.362 32.031 31.700 -0.051 0.000 0.875 352 H N 0.000 119.081 119.070 0.018 0.000 2.539 352 H HA 0.000 4.558 4.556 0.004 0.000 0.296 352 H CA 0.000 56.061 56.048 0.021 0.000 1.023 352 H CB 0.000 29.776 29.762 0.023 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496