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 1jj4_1_A DATA FIRST_RESID 286 DATA SEQUENCE MTPIIHLKGD RNSLKCLRYR LRKHSDHYRD ISSTWHWTXX XXXKTGILTV DATA SEQUENCE TYHSETQRTK FLNTVAIPDS VQILVGYMT 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 286 M HA 0.000 nan 4.480 nan 0.000 0.227 286 M C 0.000 176.409 176.300 0.182 0.000 1.140 286 M CA 0.000 55.345 55.300 0.075 0.000 0.988 286 M CB 0.000 32.670 32.600 0.117 0.000 1.302 287 T N 3.060 117.729 114.554 0.191 0.000 2.856 287 T HA 0.429 4.752 4.350 -0.045 0.000 0.292 287 T C -2.529 172.312 174.700 0.235 0.000 0.980 287 T CA -0.899 61.312 62.100 0.186 0.000 1.091 287 T CB 0.458 69.387 68.868 0.102 0.000 0.936 287 T HN 0.291 nan 8.240 nan 0.000 0.503 288 P HA 0.277 nan 4.420 nan 0.000 0.271 288 P C -0.875 176.454 177.300 0.048 0.000 1.220 288 P CA -0.295 62.762 63.100 -0.072 0.000 0.768 288 P CB 0.382 32.090 31.700 0.014 0.000 0.848 289 I N 1.881 122.398 120.570 -0.089 0.000 3.467 289 I HA 0.739 4.882 4.170 -0.045 0.000 0.314 289 I C -0.688 175.452 176.117 0.038 0.000 1.177 289 I CA -1.621 59.732 61.300 0.088 0.000 0.943 289 I CB 1.778 39.809 38.000 0.053 0.000 1.338 289 I HN 0.372 nan 8.210 nan 0.000 0.482 290 I N -1.570 119.079 120.570 0.131 0.000 2.752 290 I HA 0.568 4.711 4.170 -0.045 0.000 0.295 290 I C -1.735 174.519 176.117 0.229 0.000 1.219 290 I CA -0.475 60.885 61.300 0.100 0.000 1.030 290 I CB 2.381 40.453 38.000 0.121 0.000 1.259 290 I HN 0.669 nan 8.210 nan 0.000 0.423 291 H N 5.543 124.639 119.070 0.043 0.000 2.466 291 H HA 0.593 5.129 4.556 -0.033 0.000 0.338 291 H C -1.117 174.214 175.328 0.005 0.000 1.091 291 H CA -0.918 55.149 56.048 0.030 0.000 1.207 291 H CB 2.398 32.190 29.762 0.051 0.000 1.466 291 H HN 0.400 nan 8.280 nan 0.000 0.493 292 L N 4.565 125.830 121.223 0.070 0.000 2.294 292 L HA 0.350 4.663 4.340 -0.045 0.000 0.283 292 L C -0.268 176.572 176.870 -0.050 0.000 1.015 292 L CA -0.451 54.405 54.840 0.027 0.000 0.831 292 L CB 1.045 43.123 42.059 0.032 0.000 1.217 292 L HN 0.427 nan 8.230 nan 0.000 0.420 293 K N 2.173 122.554 120.400 -0.032 0.000 2.138 293 K HA 0.864 5.157 4.320 -0.045 0.000 0.263 293 K C 0.108 176.680 176.600 -0.047 0.000 0.965 293 K CA -0.466 55.779 56.287 -0.070 0.000 0.868 293 K CB 2.251 34.728 32.500 -0.038 0.000 1.083 293 K HN 0.740 nan 8.250 nan 0.000 0.443 294 G N 1.331 110.092 108.800 -0.064 0.000 2.333 294 G HA2 -0.049 3.884 3.960 -0.045 0.000 0.288 294 G HA3 -0.049 3.884 3.960 -0.045 0.000 0.288 294 G C -1.759 173.111 174.900 -0.051 0.000 1.286 294 G CA -1.030 44.044 45.100 -0.043 0.000 0.865 294 G HN 0.637 nan 8.290 nan 0.000 0.506 295 D N -0.269 120.109 120.400 -0.037 0.000 2.525 295 D HA 0.202 4.816 4.640 -0.045 0.000 0.235 295 D C 1.855 178.129 176.300 -0.044 0.000 1.137 295 D CA 0.213 54.190 54.000 -0.039 0.000 0.868 295 D CB 0.713 41.496 40.800 -0.028 0.000 1.180 295 D HN 0.461 nan 8.370 nan 0.000 0.465 296 R N 2.835 123.304 120.500 -0.050 0.000 2.081 296 R HA -0.180 4.133 4.340 -0.045 0.000 0.235 296 R C 1.719 178.003 176.300 -0.028 0.000 1.131 296 R CA 1.481 57.553 56.100 -0.046 0.000 0.960 296 R CB -0.388 29.884 30.300 -0.047 0.000 0.856 296 R HN 0.533 nan 8.270 nan 0.000 0.436 297 N N 0.392 119.077 118.700 -0.025 0.000 2.270 297 N HA -0.135 4.578 4.740 -0.045 0.000 0.181 297 N C 1.754 177.255 175.510 -0.015 0.000 1.016 297 N CA 1.264 54.303 53.050 -0.019 0.000 0.870 297 N CB -0.002 38.471 38.487 -0.022 0.000 0.979 297 N HN 0.027 nan 8.380 nan 0.000 0.431 298 S N -0.357 115.333 115.700 -0.016 0.000 2.368 298 S HA -0.013 4.430 4.470 -0.045 0.000 0.225 298 S C 1.816 176.416 174.600 0.000 0.000 1.030 298 S CA 0.839 59.034 58.200 -0.009 0.000 0.999 298 S CB -0.362 62.831 63.200 -0.012 0.000 0.844 298 S HN 0.388 nan 8.310 nan 0.000 0.459 299 L N 1.139 122.356 121.223 -0.010 0.000 2.027 299 L HA -0.047 4.267 4.340 -0.045 0.000 0.206 299 L C 2.780 179.658 176.870 0.014 0.000 1.074 299 L CA 1.603 56.439 54.840 -0.007 0.000 0.745 299 L CB -0.605 41.431 42.059 -0.037 0.000 0.898 299 L HN 0.364 nan 8.230 nan 0.000 0.433 300 K N 0.129 120.536 120.400 0.012 0.000 2.044 300 K HA -0.240 4.053 4.320 -0.045 0.000 0.210 300 K C 2.192 178.830 176.600 0.063 0.000 1.049 300 K CA 2.229 58.535 56.287 0.032 0.000 0.927 300 K CB -0.221 32.289 32.500 0.017 0.000 0.713 300 K HN 0.370 nan 8.250 nan 0.000 0.443 301 C N 0.728 120.053 119.300 0.042 0.000 2.422 301 C HA -0.080 4.353 4.460 -0.045 0.000 0.279 301 C C 2.544 177.613 174.990 0.132 0.000 1.305 301 C CA 0.181 59.236 59.018 0.062 0.000 1.757 301 C CB -0.865 26.880 27.740 0.007 0.000 1.962 301 C HN 0.564 nan 8.230 nan 0.000 0.499 302 L N 1.662 122.937 121.223 0.088 0.000 2.056 302 L HA -0.065 4.248 4.340 -0.045 0.000 0.207 302 L C 2.723 179.653 176.870 0.101 0.000 1.078 302 L CA 1.819 56.711 54.840 0.086 0.000 0.749 302 L CB -0.877 41.215 42.059 0.054 0.000 0.901 302 L HN 0.277 nan 8.230 nan 0.000 0.433 303 R N -1.808 118.744 120.500 0.088 0.000 2.091 303 R HA -0.274 4.039 4.340 -0.045 0.000 0.238 303 R C 2.421 178.782 176.300 0.102 0.000 1.136 303 R CA 1.935 58.074 56.100 0.066 0.000 0.959 303 R CB -0.737 29.590 30.300 0.044 0.000 0.856 303 R HN 0.522 nan 8.270 nan 0.000 0.437 304 Y N 1.011 121.330 120.300 0.031 0.000 2.114 304 Y HA -0.270 4.253 4.550 -0.045 0.000 0.282 304 Y C 2.297 178.228 175.900 0.052 0.000 1.165 304 Y CA 2.128 60.251 58.100 0.038 0.000 1.148 304 Y CB -0.156 38.320 38.460 0.026 0.000 0.972 304 Y HN 0.009 nan 8.280 nan 0.000 0.504 305 R N -0.161 120.404 120.500 0.108 0.000 2.075 305 R HA -0.097 4.216 4.340 -0.045 0.000 0.232 305 R C 2.347 178.657 176.300 0.017 0.000 1.126 305 R CA 1.538 57.659 56.100 0.034 0.000 0.963 305 R CB -0.428 29.942 30.300 0.116 0.000 0.858 305 R HN 0.399 nan 8.270 nan 0.000 0.435 306 L N 0.376 121.642 121.223 0.073 0.000 2.189 306 L HA -0.220 4.093 4.340 -0.045 0.000 0.214 306 L C 2.146 179.170 176.870 0.257 0.000 1.097 306 L CA 1.370 56.304 54.840 0.156 0.000 0.764 306 L CB -0.422 41.715 42.059 0.130 0.000 0.900 306 L HN 0.208 nan 8.230 nan 0.000 0.436 307 R N 0.376 120.953 120.500 0.129 0.000 2.328 307 R HA -0.112 4.201 4.340 -0.045 0.000 0.207 307 R C 2.446 178.755 176.300 0.015 0.000 1.056 307 R CA 1.097 57.266 56.100 0.114 0.000 1.016 307 R CB -0.320 29.969 30.300 -0.019 0.000 0.872 307 R HN 0.379 nan 8.270 nan 0.000 0.471 308 K N 0.093 120.487 120.400 -0.011 0.000 2.365 308 K HA -0.057 4.236 4.320 -0.045 0.000 0.197 308 K C 1.247 177.854 176.600 0.013 0.000 1.042 308 K CA 1.592 57.861 56.287 -0.030 0.000 0.987 308 K CB -0.724 nan 32.500 nan 0.000 0.779 308 K HN 0.685 nan 8.250 nan 0.000 0.484 309 H N -0.042 119.074 119.070 0.076 0.000 2.674 309 H HA 0.503 5.032 4.556 -0.045 0.000 0.235 309 H C 1.340 176.732 175.328 0.106 0.000 1.330 309 H CA 0.537 56.642 56.048 0.095 0.000 1.052 309 H CB -0.159 nan 29.762 nan 0.000 1.954 309 H HN 0.482 nan 8.280 nan 0.000 0.566 310 S N -1.545 114.125 115.700 -0.050 0.000 2.653 310 S HA 0.022 4.465 4.470 -0.045 0.000 0.233 310 S C 1.326 175.589 174.600 -0.563 0.000 0.970 310 S CA 0.988 58.879 58.200 -0.516 0.000 0.947 310 S CB -0.991 61.943 63.200 -0.444 0.000 0.771 310 S HN 0.782 nan 8.310 nan 0.000 0.538 311 D N 0.206 120.403 120.400 -0.338 0.000 2.349 311 D HA 0.038 4.651 4.640 -0.045 0.000 0.224 311 D C 1.046 177.026 176.300 -0.534 0.000 1.029 311 D CA 0.277 54.014 54.000 -0.439 0.000 0.879 311 D CB -0.560 nan 40.800 nan 0.000 0.906 311 D HN 0.711 nan 8.370 nan 0.000 0.528 312 H N -1.214 117.884 119.070 0.046 0.000 2.549 312 H HA 0.331 4.861 4.556 -0.043 0.000 0.253 312 H C -1.086 174.526 175.328 0.473 0.000 1.170 312 H CA -0.170 56.039 56.048 0.269 0.000 0.943 312 H CB -0.142 29.838 29.762 0.363 0.000 1.849 312 H HN 0.665 nan 8.280 nan 0.000 0.603 313 Y N -2.493 117.937 120.300 0.218 0.000 2.641 313 Y HA 0.351 4.872 4.550 -0.048 0.000 0.333 313 Y C 0.405 176.229 175.900 -0.127 0.000 1.174 313 Y CA -1.372 56.670 58.100 -0.097 0.000 1.057 313 Y CB 0.889 39.135 38.460 -0.356 0.000 1.322 313 Y HN -0.196 nan 8.280 nan 0.000 0.457 314 R N 0.551 121.072 120.500 0.035 0.000 2.046 314 R HA 0.148 4.461 4.340 -0.045 0.000 0.223 314 R C -0.713 175.671 176.300 0.140 0.000 1.179 314 R CA 1.551 57.677 56.100 0.045 0.000 0.952 314 R CB 0.030 30.342 30.300 0.020 0.000 0.843 314 R HN 0.856 nan 8.270 nan 0.000 0.439 315 D N -1.139 119.331 120.400 0.117 0.000 2.661 315 D HA 0.377 4.990 4.640 -0.045 0.000 0.228 315 D C -1.408 174.840 176.300 -0.087 0.000 1.210 315 D CA -0.516 53.546 54.000 0.103 0.000 0.826 315 D CB 1.957 42.773 40.800 0.027 0.000 1.542 315 D HN 0.115 nan 8.370 nan 0.000 0.447 316 I N 1.469 121.978 120.570 -0.101 0.000 2.509 316 I HA 0.300 4.444 4.170 -0.045 0.000 0.293 316 I C 0.753 176.825 176.117 -0.075 0.000 1.020 316 I CA -0.773 60.408 61.300 -0.198 0.000 1.088 316 I CB 1.947 39.759 38.000 -0.314 0.000 1.267 316 I HN 0.320 nan 8.210 nan 0.000 0.430 317 S N 3.610 119.283 115.700 -0.045 0.000 2.655 317 S HA 0.467 4.910 4.470 -0.045 0.000 0.265 317 S C 0.274 174.896 174.600 0.035 0.000 1.240 317 S CA -0.739 57.462 58.200 0.001 0.000 0.986 317 S CB 1.322 64.548 63.200 0.043 0.000 0.985 317 S HN 0.678 nan 8.310 nan 0.000 0.562 318 S N 0.326 116.054 115.700 0.047 0.000 2.617 318 S HA 0.325 4.768 4.470 -0.045 0.000 0.259 318 S C -0.048 174.625 174.600 0.123 0.000 1.301 318 S CA -0.745 57.491 58.200 0.060 0.000 0.984 318 S CB -0.388 62.835 63.200 0.038 0.000 0.954 318 S HN 0.770 nan 8.310 nan 0.000 0.572 319 T N 3.042 117.647 114.554 0.084 0.000 2.738 319 T HA 0.261 4.584 4.350 -0.045 0.000 0.294 319 T C 0.029 174.801 174.700 0.119 0.000 0.914 319 T CA -0.459 61.674 62.100 0.054 0.000 1.052 319 T CB -0.659 68.220 68.868 0.018 0.000 0.897 319 T HN 0.647 nan 8.240 nan 0.000 0.522 320 W N 4.666 125.893 121.300 -0.121 0.000 3.075 320 W HA 0.683 5.312 4.660 -0.051 0.000 0.334 320 W C -0.273 176.156 176.519 -0.150 0.000 1.288 320 W CA -0.969 56.268 57.345 -0.180 0.000 1.095 320 W CB 0.731 29.997 29.460 -0.323 0.000 1.564 320 W HN 0.673 nan 8.180 nan 0.000 0.629 321 H N -2.866 116.186 119.070 -0.030 0.000 3.003 321 H HA 0.289 4.818 4.556 -0.046 0.000 0.327 321 H C -2.044 173.270 175.328 -0.023 0.000 1.353 321 H CA -1.186 54.700 56.048 -0.269 0.000 1.142 321 H CB 0.368 30.060 29.762 -0.116 0.000 1.864 321 H HN 0.586 nan 8.280 nan 0.000 0.529 322 W N 1.998 123.410 121.300 0.187 0.000 2.316 322 W HA 0.400 5.028 4.660 -0.052 0.000 0.321 322 W C 0.906 177.565 176.519 0.234 0.000 1.203 322 W CA -0.083 57.381 57.345 0.198 0.000 1.214 322 W CB 1.513 31.067 29.460 0.156 0.000 1.169 322 W HN 0.748 nan 8.180 nan 0.000 0.561 330 T N -0.106 114.409 114.554 -0.064 0.000 2.927 330 T HA 0.648 4.971 4.350 -0.045 0.000 0.281 330 T C 0.420 175.062 174.700 -0.096 0.000 0.998 330 T CA 0.305 62.365 62.100 -0.066 0.000 1.019 330 T CB 1.264 70.106 68.868 -0.044 0.000 1.061 330 T HN 0.799 nan 8.240 nan 0.000 0.518 331 G N 0.944 109.672 108.800 -0.121 0.000 2.788 331 G HA2 0.772 4.705 3.960 -0.045 0.000 0.293 331 G HA3 0.772 4.705 3.960 -0.045 0.000 0.293 331 G C -1.485 173.225 174.900 -0.318 0.000 1.305 331 G CA -0.711 44.279 45.100 -0.182 0.000 1.005 331 G HN 0.764 nan 8.290 nan 0.000 0.496 332 I N -0.194 120.050 120.570 -0.543 0.000 2.656 332 I HA 0.379 4.522 4.170 -0.045 0.000 0.292 332 I C -1.000 174.732 176.117 -0.641 0.000 1.144 332 I CA -0.555 60.280 61.300 -0.775 0.000 1.038 332 I CB 2.493 39.546 38.000 -1.578 0.000 1.244 332 I HN 0.091 nan 8.210 nan 0.000 0.420 333 L N 4.745 125.769 121.223 -0.331 0.000 2.362 333 L HA 0.569 4.882 4.340 -0.045 0.000 0.275 333 L C -0.618 176.228 176.870 -0.040 0.000 0.998 333 L CA -0.506 54.267 54.840 -0.111 0.000 0.820 333 L CB 2.252 44.274 42.059 -0.061 0.000 1.270 333 L HN 0.538 nan 8.230 nan 0.000 0.415 334 T N 2.449 117.052 114.554 0.082 0.000 2.758 334 T HA 0.490 4.814 4.350 -0.045 0.000 0.285 334 T C -0.215 174.484 174.700 -0.003 0.000 0.981 334 T CA -0.424 61.750 62.100 0.123 0.000 0.965 334 T CB 1.835 70.823 68.868 0.200 0.000 0.927 334 T HN 0.174 nan 8.240 nan 0.000 0.448 335 V N 4.425 124.307 119.914 -0.053 0.000 2.378 335 V HA 0.516 4.609 4.120 -0.045 0.000 0.288 335 V C 0.728 176.597 176.094 -0.374 0.000 1.016 335 V CA -0.906 61.202 62.300 -0.321 0.000 0.840 335 V CB 1.434 32.963 31.823 -0.491 0.000 0.994 335 V HN 1.085 nan 8.190 nan 0.000 0.431 336 T N 1.975 116.282 114.554 -0.413 0.000 2.927 336 T HA 0.757 5.081 4.350 -0.045 0.000 0.281 336 T C -0.937 173.402 174.700 -0.602 0.000 0.998 336 T CA -0.461 61.468 62.100 -0.286 0.000 1.019 336 T CB 1.397 70.206 68.868 -0.098 0.000 1.061 336 T HN 0.354 nan 8.240 nan 0.000 0.518 337 Y N -0.531 119.772 120.300 0.004 0.000 2.512 337 Y HA 0.384 4.935 4.550 0.002 0.000 0.348 337 Y C 1.433 177.381 175.900 0.080 0.000 0.990 337 Y CA -1.129 57.001 58.100 0.050 0.000 1.033 337 Y CB 1.546 40.014 38.460 0.014 0.000 1.259 337 Y HN 0.909 nan 8.280 nan 0.000 0.461 338 H N 0.882 120.060 119.070 0.180 0.000 2.421 338 H HA -0.009 4.520 4.556 -0.046 0.000 0.298 338 H C -0.066 175.339 175.328 0.128 0.000 1.087 338 H CA 1.564 57.682 56.048 0.117 0.000 1.330 338 H CB 0.490 30.304 29.762 0.086 0.000 1.388 338 H HN 0.589 nan 8.280 nan 0.000 0.526 339 S N -1.346 114.453 115.700 0.165 0.000 2.656 339 S HA 0.178 4.621 4.470 -0.045 0.000 0.273 339 S C 0.612 175.272 174.600 0.099 0.000 1.168 339 S CA -0.509 57.739 58.200 0.079 0.000 0.817 339 S CB 2.187 65.463 63.200 0.126 0.000 1.146 339 S HN 0.151 nan 8.310 nan 0.000 0.475 340 E N 0.960 121.199 120.200 0.065 0.000 2.072 340 E HA -0.079 4.244 4.350 -0.045 0.000 0.191 340 E C 1.988 178.588 176.600 -0.000 0.000 0.985 340 E CA 2.520 58.938 56.400 0.031 0.000 0.801 340 E CB -0.610 29.126 29.700 0.060 0.000 0.750 340 E HN 0.842 nan 8.360 nan 0.000 0.452 341 T N -1.613 112.966 114.554 0.042 0.000 2.821 341 T HA -0.201 4.122 4.350 -0.045 0.000 0.267 341 T C 1.948 176.683 174.700 0.057 0.000 1.046 341 T CA 1.333 63.458 62.100 0.043 0.000 1.139 341 T CB -0.340 68.567 68.868 0.065 0.000 0.871 341 T HN 0.223 nan 8.240 nan 0.000 0.454 342 Q N 1.121 120.992 119.800 0.118 0.000 2.084 342 Q HA -0.184 4.129 4.340 -0.045 0.000 0.202 342 Q C 2.673 178.728 176.000 0.091 0.000 0.978 342 Q CA 1.351 57.276 55.803 0.204 0.000 0.844 342 Q CB -0.209 28.732 28.738 0.338 0.000 0.898 342 Q HN 0.619 nan 8.270 nan 0.000 0.426 343 R N -0.337 120.022 120.500 -0.235 0.000 2.091 343 R HA -0.186 4.127 4.340 -0.045 0.000 0.238 343 R C 2.204 178.332 176.300 -0.286 0.000 1.136 343 R CA 2.101 57.697 56.100 -0.841 0.000 0.959 343 R CB -0.787 28.903 30.300 -1.017 0.000 0.856 343 R HN 0.454 nan 8.270 nan 0.000 0.437 344 T N 0.615 115.085 114.554 -0.140 0.000 2.708 344 T HA -0.212 4.111 4.350 -0.045 0.000 0.266 344 T C 1.909 176.600 174.700 -0.015 0.000 1.037 344 T CA 1.906 63.972 62.100 -0.057 0.000 1.146 344 T CB -0.282 nan 68.868 nan 0.000 0.865 344 T HN 0.287 nan 8.240 nan 0.000 0.435 345 K N -0.692 119.706 120.400 -0.004 0.000 2.209 345 K HA 0.018 4.311 4.320 -0.045 0.000 0.204 345 K C 1.841 178.400 176.600 -0.068 0.000 1.048 345 K CA 0.954 57.203 56.287 -0.064 0.000 0.940 345 K CB -0.306 32.139 32.500 -0.091 0.000 0.729 345 K HN 0.516 nan 8.250 nan 0.000 0.451 346 F N 1.040 120.948 119.950 -0.071 0.000 2.060 346 F HA -0.113 4.379 4.527 -0.059 0.000 0.295 346 F C 1.530 177.333 175.800 0.006 0.000 1.120 346 F CA 1.344 59.373 58.000 0.048 0.000 1.205 346 F CB -0.178 38.968 39.000 0.244 0.000 0.986 346 F HN -0.090 nan 8.300 nan 0.000 0.470 347 L N 0.270 121.634 121.223 0.235 0.000 2.187 347 L HA -0.258 4.055 4.340 -0.045 0.000 0.213 347 L C 1.079 177.930 176.870 -0.030 0.000 1.100 347 L CA 1.690 56.591 54.840 0.101 0.000 0.765 347 L CB -0.774 41.338 42.059 0.088 0.000 0.904 347 L HN 0.301 nan 8.230 nan 0.000 0.437 348 N N -1.989 116.679 118.700 -0.054 0.000 2.251 348 N HA 0.048 4.761 4.740 -0.045 0.000 0.217 348 N C 0.701 176.148 175.510 -0.106 0.000 1.124 348 N CA 0.017 53.025 53.050 -0.070 0.000 0.843 348 N CB 0.647 39.103 38.487 -0.053 0.000 1.024 348 N HN 0.160 nan 8.380 nan 0.000 0.501 349 T N -0.828 113.629 114.554 -0.162 0.000 3.177 349 T HA 0.116 4.439 4.350 -0.045 0.000 0.262 349 T C 0.627 175.208 174.700 -0.197 0.000 0.959 349 T CA -0.027 61.969 62.100 -0.173 0.000 0.996 349 T CB 0.857 69.589 68.868 -0.227 0.000 1.185 349 T HN -0.191 nan 8.240 nan 0.000 0.486 350 V N 2.513 122.221 119.914 -0.344 0.000 2.775 350 V HA 0.646 4.739 4.120 -0.045 0.000 0.299 350 V C 0.222 176.177 176.094 -0.232 0.000 1.062 350 V CA -0.734 61.333 62.300 -0.387 0.000 1.063 350 V CB 1.069 32.351 31.823 -0.902 0.000 0.994 350 V HN 0.516 nan 8.190 nan 0.000 0.483 351 A N 6.278 129.012 122.820 -0.144 0.000 2.252 351 A HA 0.672 4.965 4.320 -0.045 0.000 0.309 351 A C -0.543 177.013 177.584 -0.047 0.000 1.285 351 A CA -0.419 51.573 52.037 -0.075 0.000 0.900 351 A CB -0.054 18.921 19.000 -0.042 0.000 1.157 351 A HN 0.562 nan 8.150 nan 0.000 0.536 352 I N 3.841 124.395 120.570 -0.027 0.000 2.330 352 I HA 0.300 4.443 4.170 -0.045 0.000 0.289 352 I C -2.290 173.833 176.117 0.009 0.000 1.001 352 I CA -2.514 58.791 61.300 0.008 0.000 1.193 352 I CB 0.802 38.824 38.000 0.035 0.000 1.345 352 I HN 0.382 nan 8.210 nan 0.000 0.461 353 P HA 0.031 nan 4.420 nan 0.000 0.262 353 P C 0.565 177.870 177.300 0.009 0.000 1.182 353 P CA 0.041 63.146 63.100 0.009 0.000 0.761 353 P CB 0.749 32.455 31.700 0.011 0.000 0.795 354 D N 0.942 121.345 120.400 0.005 0.000 2.311 354 D HA -0.125 4.488 4.640 -0.045 0.000 0.212 354 D C 1.390 177.693 176.300 0.005 0.000 0.972 354 D CA 1.435 55.438 54.000 0.005 0.000 0.887 354 D CB -0.104 40.698 40.800 0.003 0.000 0.915 354 D HN 0.426 nan 8.370 nan 0.000 0.497 355 S N -0.642 115.060 115.700 0.004 0.000 2.593 355 S HA 0.087 4.530 4.470 -0.045 0.000 0.217 355 S C 0.628 175.229 174.600 0.001 0.000 0.966 355 S CA -0.375 57.825 58.200 0.001 0.000 0.914 355 S CB 0.418 63.616 63.200 -0.002 0.000 0.776 355 S HN -0.110 nan 8.310 nan 0.000 0.523 356 V N 2.445 122.363 119.914 0.007 0.000 2.350 356 V HA 0.357 4.450 4.120 -0.045 0.000 0.285 356 V C -0.109 175.996 176.094 0.018 0.000 1.014 356 V CA -0.741 61.565 62.300 0.009 0.000 0.831 356 V CB 1.331 33.163 31.823 0.016 0.000 1.000 356 V HN 0.499 nan 8.190 nan 0.000 0.433 357 Q N 4.451 124.260 119.800 0.016 0.000 2.364 357 Q HA 0.421 4.734 4.340 -0.045 0.000 0.267 357 Q C -0.915 175.109 176.000 0.040 0.000 0.999 357 Q CA -0.053 55.765 55.803 0.025 0.000 0.886 357 Q CB 0.850 29.602 28.738 0.023 0.000 1.243 357 Q HN 0.700 nan 8.270 nan 0.000 0.415 358 I N 5.222 125.820 120.570 0.047 0.000 2.354 358 I HA 0.306 4.449 4.170 -0.045 0.000 0.292 358 I C -0.712 175.437 176.117 0.053 0.000 0.989 358 I CA -0.602 60.736 61.300 0.064 0.000 1.188 358 I CB 1.147 39.190 38.000 0.070 0.000 1.342 358 I HN 0.488 nan 8.210 nan 0.000 0.457 359 L N 6.927 128.187 121.223 0.062 0.000 2.372 359 L HA 0.521 4.834 4.340 -0.045 0.000 0.274 359 L C -0.458 176.402 176.870 -0.015 0.000 0.988 359 L CA -0.877 53.982 54.840 0.031 0.000 0.833 359 L CB 2.017 44.107 42.059 0.052 0.000 1.236 359 L HN 0.278 nan 8.230 nan 0.000 0.410 360 V N 2.317 122.204 119.914 -0.045 0.000 2.607 360 V HA 0.871 4.964 4.120 -0.045 0.000 0.289 360 V C 0.683 176.684 176.094 -0.156 0.000 1.053 360 V CA 0.112 62.347 62.300 -0.108 0.000 0.996 360 V CB 1.309 33.072 31.823 -0.101 0.000 0.995 360 V HN 0.996 nan 8.190 nan 0.000 0.476 361 G N 2.820 111.451 108.800 -0.281 0.000 2.341 361 G HA2 0.506 4.439 3.960 -0.045 0.000 0.299 361 G HA3 0.506 4.439 3.960 -0.045 0.000 0.299 361 G C -2.215 172.372 174.900 -0.521 0.000 1.274 361 G CA -0.550 44.382 45.100 -0.280 0.000 0.853 361 G HN 0.386 nan 8.290 nan 0.000 0.493 362 Y N -0.803 119.483 120.300 -0.022 0.000 2.602 362 Y HA 0.868 5.402 4.550 -0.027 0.000 0.342 362 Y C 0.427 176.338 175.900 0.019 0.000 1.029 362 Y CA -0.868 57.236 58.100 0.008 0.000 1.080 362 Y CB 2.615 41.081 38.460 0.010 0.000 1.284 362 Y HN 0.739 nan 8.280 nan 0.000 0.485 363 M N 1.166 120.886 119.600 0.199 0.000 2.644 363 M HA 0.552 5.005 4.480 -0.045 0.000 0.273 363 M C -1.060 175.306 176.300 0.109 0.000 1.253 363 M CA 0.008 55.393 55.300 0.142 0.000 0.852 363 M CB 2.290 34.973 32.600 0.139 0.000 1.708 363 M HN 0.989 nan 8.290 nan 0.000 0.471 364 T N 0.000 114.604 114.554 0.084 0.000 3.816 364 T HA 0.000 4.323 4.350 -0.045 0.000 0.228 364 T CA 0.000 62.132 62.100 0.053 0.000 1.349 364 T CB 0.000 68.890 68.868 0.037 0.000 0.612 364 T HN 0.000 nan 8.240 nan 0.000 0.658