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 1rj8_1_F DATA FIRST_RESID 248 DATA SEQUENCE PAVVHLQGQG SAIQVKNDLS GGVLNDWSRI TMNPKVFKLH PRSGELEVLV DATA SEQUENCE DGTYFIYSQV XXYYINFTDF ASYEVVVDEK PFLQcTRSIE TGKTNYNTcY DATA SEQUENCE TAGVCLLKAR QKIAVKMVHA DISINMSKHT TFFGAIRLGE AP 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 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P C 0.000 177.329 177.300 0.049 0.000 1.155 248 P CA 0.000 63.107 63.100 0.012 0.000 0.800 248 P CB 0.000 31.711 31.700 0.018 0.000 0.726 249 A N 1.119 123.980 122.820 0.069 0.000 2.331 249 A HA 0.739 5.059 4.320 0.001 0.000 0.283 249 A C 0.197 177.977 177.584 0.327 0.000 1.142 249 A CA -0.275 51.853 52.037 0.151 0.000 0.812 249 A CB 0.490 19.541 19.000 0.086 0.000 1.074 249 A HN 0.733 nan 8.150 nan 0.000 0.497 250 V N 0.264 120.358 119.914 0.300 0.000 3.040 250 V HA 0.907 5.028 4.120 0.001 0.000 0.312 250 V C -0.552 175.550 176.094 0.013 0.000 1.115 250 V CA -0.800 61.628 62.300 0.213 0.000 0.998 250 V CB 1.289 33.182 31.823 0.116 0.000 1.042 250 V HN 1.381 nan 8.190 nan 0.000 0.433 251 V N 1.810 121.522 119.914 -0.337 0.000 2.733 251 V HA 0.704 4.825 4.120 0.001 0.000 0.306 251 V C -1.653 174.248 176.094 -0.321 0.000 1.084 251 V CA -0.190 61.830 62.300 -0.467 0.000 0.905 251 V CB 1.914 33.130 31.823 -1.012 0.000 1.010 251 V HN 1.333 nan 8.190 nan 0.000 0.424 252 H N 6.119 125.024 119.070 -0.276 0.000 2.860 252 H HA 0.620 5.177 4.556 0.001 0.000 0.312 252 H C -1.172 174.033 175.328 -0.205 0.000 0.995 252 H CA -0.392 55.532 56.048 -0.208 0.000 1.311 252 H CB 1.150 30.880 29.762 -0.053 0.000 1.478 252 H HN 0.700 nan 8.280 nan 0.000 0.508 253 L N 4.625 125.464 121.223 -0.640 0.000 2.312 253 L HA 0.413 4.754 4.340 0.001 0.000 0.281 253 L C -0.022 176.609 176.870 -0.398 0.000 1.070 253 L CA -0.464 54.070 54.840 -0.510 0.000 0.805 253 L CB 1.331 42.907 42.059 -0.805 0.000 1.174 253 L HN 0.582 nan 8.230 nan 0.000 0.434 254 Q N 1.184 121.003 119.800 0.031 0.000 2.413 254 Q HA 0.478 4.819 4.340 0.001 0.000 0.276 254 Q C -0.096 176.165 176.000 0.435 0.000 1.099 254 Q CA -0.878 55.069 55.803 0.240 0.000 0.814 254 Q CB 2.411 31.231 28.738 0.137 0.000 1.379 254 Q HN 0.770 nan 8.270 nan 0.000 0.436 255 G N 0.396 109.398 108.800 0.337 0.000 2.594 255 G HA2 0.073 4.034 3.960 0.001 0.000 0.243 255 G HA3 0.073 4.034 3.960 0.001 0.000 0.243 255 G C -0.135 174.780 174.900 0.025 0.000 1.229 255 G CA -0.076 45.074 45.100 0.083 0.000 0.843 255 G HN 0.559 nan 8.290 nan 0.000 0.578 256 Q N 0.226 120.003 119.800 -0.039 0.000 2.182 256 Q HA 0.283 4.624 4.340 0.001 0.000 0.270 256 Q C 0.688 176.660 176.000 -0.047 0.000 0.861 256 Q CA -0.363 55.422 55.803 -0.029 0.000 1.098 256 Q CB 1.270 29.997 28.738 -0.018 0.000 1.188 256 Q HN 0.584 nan 8.270 nan 0.000 0.464 257 G N 0.216 108.984 108.800 -0.054 0.000 2.489 257 G HA2 0.451 4.411 3.960 0.001 0.000 0.327 257 G HA3 0.451 4.411 3.960 0.001 0.000 0.327 257 G C 0.173 175.054 174.900 -0.031 0.000 1.189 257 G CA -0.324 44.747 45.100 -0.049 0.000 0.962 257 G HN 0.198 nan 8.290 nan 0.000 0.486 258 S N -0.084 115.602 115.700 -0.022 0.000 2.232 258 S HA 0.537 5.007 4.470 0.001 0.000 0.240 258 S C 1.277 175.876 174.600 -0.002 0.000 1.224 258 S CA 0.376 58.571 58.200 -0.008 0.000 1.019 258 S CB 0.364 63.560 63.200 -0.005 0.000 1.039 258 S HN 1.402 nan 8.310 nan 0.000 0.439 259 A N 0.414 123.235 122.820 0.001 0.000 3.197 259 A HA 0.605 4.926 4.320 0.001 0.000 0.263 259 A C -0.125 177.444 177.584 -0.025 0.000 1.524 259 A CA -0.601 51.433 52.037 -0.005 0.000 1.176 259 A CB -1.340 17.663 19.000 0.006 0.000 1.096 259 A HN 0.571 nan 8.150 nan 0.000 0.655 260 I N 0.873 121.424 120.570 -0.032 0.000 2.533 260 I HA 0.261 4.431 4.170 0.001 0.000 0.290 260 I C -0.077 176.007 176.117 -0.055 0.000 1.056 260 I CA -0.976 60.300 61.300 -0.040 0.000 1.057 260 I CB 1.989 39.971 38.000 -0.031 0.000 1.240 260 I HN 0.479 nan 8.210 nan 0.000 0.423 261 Q N 6.333 126.096 119.800 -0.062 0.000 2.312 261 Q HA 0.485 4.825 4.340 0.001 0.000 0.236 261 Q C -0.761 175.201 176.000 -0.062 0.000 0.965 261 Q CA -0.567 55.193 55.803 -0.072 0.000 0.894 261 Q CB 2.093 30.788 28.738 -0.073 0.000 1.225 261 Q HN 0.516 nan 8.270 nan 0.000 0.478 262 V N -0.840 119.033 119.914 -0.069 0.000 2.459 262 V HA 0.472 4.593 4.120 0.001 0.000 0.295 262 V C 0.241 176.302 176.094 -0.055 0.000 1.029 262 V CA -0.717 61.543 62.300 -0.068 0.000 0.874 262 V CB 1.377 33.145 31.823 -0.092 0.000 0.985 262 V HN 0.883 nan 8.190 nan 0.000 0.438 263 K N 2.189 122.561 120.400 -0.047 0.000 2.360 263 K HA 0.168 4.489 4.320 0.001 0.000 0.196 263 K C 0.685 177.264 176.600 -0.036 0.000 1.049 263 K CA 0.424 56.689 56.287 -0.037 0.000 1.049 263 K CB 0.384 32.867 32.500 -0.030 0.000 0.881 263 K HN 0.970 nan 8.250 nan 0.000 0.542 264 N N 0.278 118.953 118.700 -0.042 0.000 2.374 264 N HA -0.020 4.721 4.740 0.001 0.000 0.272 264 N C 0.056 175.536 175.510 -0.050 0.000 1.340 264 N CA 0.339 53.365 53.050 -0.039 0.000 0.919 264 N CB -0.031 38.433 38.487 -0.039 0.000 1.087 264 N HN -0.214 nan 8.380 nan 0.000 0.454 265 D N -2.682 117.683 120.400 -0.059 0.000 2.792 265 D HA -0.175 4.466 4.640 0.001 0.000 0.192 265 D C -0.442 175.815 176.300 -0.071 0.000 1.007 265 D CA 0.582 54.538 54.000 -0.073 0.000 1.020 265 D CB -1.368 39.381 40.800 -0.086 0.000 1.089 265 D HN 0.510 nan 8.370 nan 0.000 0.438 266 L N 1.456 122.647 121.223 -0.055 0.000 2.615 266 L HA 0.065 4.406 4.340 0.001 0.000 0.271 266 L C 0.549 177.319 176.870 -0.168 0.000 1.183 266 L CA 0.549 55.355 54.840 -0.056 0.000 0.933 266 L CB 0.309 42.379 42.059 0.019 0.000 1.199 266 L HN 0.249 nan 8.230 nan 0.000 0.487 267 S N 4.351 119.878 115.700 -0.288 0.000 4.525 267 S HA -0.170 4.300 4.470 0.001 0.000 0.654 267 S C 0.854 175.141 174.600 -0.521 0.000 1.127 267 S CA 0.782 58.655 58.200 -0.546 0.000 1.103 267 S CB -0.459 62.041 63.200 -1.167 0.000 2.043 267 S HN 1.918 nan 8.310 nan 0.000 0.334 268 G N 3.456 112.096 108.800 -0.266 0.000 2.333 268 G HA2 0.047 4.008 3.960 0.001 0.000 0.296 268 G HA3 0.047 4.008 3.960 0.001 0.000 0.296 268 G C 0.450 175.282 174.900 -0.113 0.000 1.059 268 G CA 0.257 45.279 45.100 -0.130 0.000 1.050 268 G HN 2.001 nan 8.290 nan 0.000 0.508 269 G N -0.611 108.124 108.800 -0.108 0.000 4.876 269 G HA2 0.566 4.527 3.960 0.001 0.000 0.304 269 G HA3 0.566 4.527 3.960 0.001 0.000 0.304 269 G C 0.065 174.921 174.900 -0.075 0.000 1.396 269 G CA -0.089 44.955 45.100 -0.093 0.000 0.978 269 G HN 0.893 nan 8.290 nan 0.000 0.565 270 V N 2.120 122.000 119.914 -0.057 0.000 2.521 270 V HA 0.137 4.257 4.120 0.001 0.000 0.286 270 V C 0.806 176.862 176.094 -0.064 0.000 1.034 270 V CA -0.125 62.151 62.300 -0.041 0.000 1.045 270 V CB 1.009 32.829 31.823 -0.004 0.000 0.974 270 V HN 0.382 nan 8.190 nan 0.000 0.480 271 L N 6.076 127.249 121.223 -0.083 0.000 2.410 271 L HA 0.270 4.610 4.340 0.001 0.000 0.273 271 L C 1.168 177.917 176.870 -0.201 0.000 1.152 271 L CA -0.030 54.681 54.840 -0.216 0.000 0.855 271 L CB 0.401 42.276 42.059 -0.307 0.000 1.129 271 L HN 0.906 nan 8.230 nan 0.000 0.463 272 N N 0.570 119.059 118.700 -0.351 0.000 2.129 272 N HA -0.065 4.675 4.740 0.001 0.000 0.222 272 N C 0.248 175.608 175.510 -0.251 0.000 1.303 272 N CA -0.194 52.751 53.050 -0.176 0.000 0.897 272 N CB 0.237 38.697 38.487 -0.045 0.000 1.093 272 N HN 0.469 nan 8.380 nan 0.000 0.501 273 D N 1.015 121.147 120.400 -0.446 0.000 2.845 273 D HA 0.099 4.739 4.640 0.001 0.000 0.235 273 D C -1.066 175.063 176.300 -0.284 0.000 1.158 273 D CA -0.261 53.567 54.000 -0.286 0.000 0.990 273 D CB -0.730 39.917 40.800 -0.255 0.000 1.094 273 D HN 0.219 nan 8.370 nan 0.000 0.486 274 W N 0.669 121.962 121.300 -0.011 0.000 2.438 274 W HA 0.296 4.956 4.660 0.001 0.000 0.324 274 W C 0.673 177.180 176.519 -0.020 0.000 1.119 274 W CA -1.143 56.194 57.345 -0.013 0.000 1.221 274 W CB 1.362 30.824 29.460 0.003 0.000 1.253 274 W HN -0.044 nan 8.180 nan 0.000 0.555 275 S N 3.102 118.976 115.700 0.290 0.000 2.442 275 S HA 0.403 4.873 4.470 0.001 0.000 0.297 275 S C -0.088 174.567 174.600 0.092 0.000 1.131 275 S CA -0.991 57.295 58.200 0.143 0.000 1.092 275 S CB 0.326 63.589 63.200 0.106 0.000 0.998 275 S HN 0.528 nan 8.310 nan 0.000 0.478 276 R N 5.121 125.653 120.500 0.053 0.000 3.171 276 R HA 0.297 4.637 4.340 0.001 0.000 0.241 276 R C 1.074 177.382 176.300 0.012 0.000 1.421 276 R CA -0.297 55.805 56.100 0.003 0.000 1.444 276 R CB -0.725 29.571 30.300 -0.007 0.000 1.247 276 R HN 0.801 nan 8.270 nan 0.000 0.636 277 I N -1.651 118.934 120.570 0.024 0.000 2.333 277 I HA 0.019 4.189 4.170 0.001 0.000 0.246 277 I C 0.678 176.816 176.117 0.034 0.000 1.106 277 I CA 0.721 62.047 61.300 0.043 0.000 1.411 277 I CB 0.236 38.281 38.000 0.076 0.000 1.082 277 I HN 0.259 nan 8.210 nan 0.000 0.420 278 T N 1.793 116.364 114.554 0.028 0.000 2.879 278 T HA 0.623 4.973 4.350 0.001 0.000 0.290 278 T C -0.999 173.695 174.700 -0.011 0.000 0.993 278 T CA -0.569 61.543 62.100 0.021 0.000 0.975 278 T CB 1.085 69.974 68.868 0.035 0.000 0.981 278 T HN 0.337 nan 8.240 nan 0.000 0.439 279 M N 6.000 125.604 119.600 0.007 0.000 2.331 279 M HA 0.324 4.805 4.480 0.001 0.000 0.228 279 M C -1.219 175.132 176.300 0.085 0.000 0.986 279 M CA -0.423 54.886 55.300 0.015 0.000 0.972 279 M CB 1.132 33.718 32.600 -0.023 0.000 2.359 279 M HN 0.683 nan 8.290 nan 0.000 0.459 280 N N 6.215 125.014 118.700 0.165 0.000 2.429 280 N HA 0.130 4.870 4.740 0.001 0.000 0.271 280 N C -1.934 173.650 175.510 0.123 0.000 1.272 280 N CA -1.040 52.095 53.050 0.142 0.000 0.921 280 N CB 1.007 39.593 38.487 0.164 0.000 1.128 280 N HN 0.379 nan 8.380 nan 0.000 0.481 281 P HA -0.064 nan 4.420 nan 0.000 0.230 281 P C 0.150 177.458 177.300 0.012 0.000 1.158 281 P CA 1.128 64.251 63.100 0.037 0.000 0.769 281 P CB 0.240 31.953 31.700 0.022 0.000 0.807 282 K N -1.332 119.068 120.400 0.000 0.000 2.379 282 K HA 0.120 4.441 4.320 0.001 0.000 0.194 282 K C 1.239 177.793 176.600 -0.077 0.000 1.031 282 K CA 0.439 56.709 56.287 -0.028 0.000 1.037 282 K CB 0.284 32.771 32.500 -0.022 0.000 0.824 282 K HN 0.040 nan 8.250 nan 0.000 0.516 283 V N -0.179 119.658 119.914 -0.128 0.000 3.250 283 V HA 0.192 4.313 4.120 0.001 0.000 0.240 283 V C -0.254 175.531 176.094 -0.515 0.000 1.275 283 V CA 0.292 62.384 62.300 -0.345 0.000 1.206 283 V CB 0.322 31.851 31.823 -0.490 0.000 0.976 283 V HN -0.017 nan 8.190 nan 0.000 0.467 284 F N 0.636 120.576 119.950 -0.018 0.000 2.532 284 F HA 0.685 5.212 4.527 0.001 0.000 0.321 284 F C -0.097 175.642 175.800 -0.101 0.000 1.089 284 F CA -1.023 56.934 58.000 -0.072 0.000 0.926 284 F CB 1.790 40.735 39.000 -0.092 0.000 1.168 284 F HN -0.237 nan 8.300 nan 0.000 0.459 285 K N 3.534 123.962 120.400 0.048 0.000 2.637 285 K HA 0.478 4.799 4.320 0.001 0.000 0.248 285 K C -1.783 174.679 176.600 -0.231 0.000 0.971 285 K CA -0.803 55.418 56.287 -0.109 0.000 0.858 285 K CB 1.480 33.878 32.500 -0.171 0.000 1.170 285 K HN 0.631 nan 8.250 nan 0.000 0.443 286 L N 4.488 125.600 121.223 -0.184 0.000 2.380 286 L HA 0.254 4.595 4.340 0.001 0.000 0.273 286 L C -0.850 175.876 176.870 -0.240 0.000 1.138 286 L CA 0.371 55.117 54.840 -0.156 0.000 0.832 286 L CB 0.434 42.455 42.059 -0.063 0.000 1.124 286 L HN 0.616 nan 8.230 nan 0.000 0.454 287 H N 6.512 125.621 119.070 0.065 0.000 2.661 287 H HA 0.277 4.833 4.556 0.001 0.000 0.290 287 H C -1.876 173.502 175.328 0.082 0.000 1.082 287 H CA -1.899 54.186 56.048 0.062 0.000 1.234 287 H CB 1.086 30.879 29.762 0.052 0.000 1.387 287 H HN 0.524 nan 8.280 nan 0.000 0.476 288 P HA -0.147 nan 4.420 nan 0.000 0.216 288 P C 1.876 179.242 177.300 0.110 0.000 1.153 288 P CA 0.867 64.047 63.100 0.135 0.000 0.848 288 P CB 0.590 32.346 31.700 0.093 0.000 0.787 289 R N 0.698 121.256 120.500 0.096 0.000 2.096 289 R HA -0.098 4.243 4.340 0.001 0.000 0.235 289 R C 2.155 178.488 176.300 0.054 0.000 1.127 289 R CA 2.444 58.579 56.100 0.057 0.000 0.968 289 R CB -1.420 28.906 30.300 0.043 0.000 0.861 289 R HN 0.272 nan 8.270 nan 0.000 0.440 290 S N -2.390 113.361 115.700 0.085 0.000 2.456 290 S HA 0.202 4.673 4.470 0.001 0.000 0.224 290 S C 1.554 176.218 174.600 0.107 0.000 1.035 290 S CA 0.450 58.695 58.200 0.075 0.000 0.940 290 S CB 0.068 63.310 63.200 0.070 0.000 0.799 290 S HN 0.545 nan 8.310 nan 0.000 0.508 291 G N 1.135 110.040 108.800 0.173 0.000 2.179 291 G HA2 -0.234 3.726 3.960 0.001 0.000 0.260 291 G HA3 -0.234 3.726 3.960 0.001 0.000 0.260 291 G C -0.278 174.806 174.900 0.307 0.000 0.977 291 G CA 0.205 45.474 45.100 0.282 0.000 0.641 291 G HN 0.618 nan 8.290 nan 0.000 0.533 292 E N -0.349 119.991 120.200 0.234 0.000 2.283 292 E HA 0.530 4.880 4.350 0.001 0.000 0.278 292 E C -0.372 176.353 176.600 0.207 0.000 1.027 292 E CA -0.795 55.736 56.400 0.219 0.000 0.843 292 E CB 1.840 31.644 29.700 0.174 0.000 1.062 292 E HN 0.173 nan 8.360 nan 0.000 0.401 293 L N 2.814 124.139 121.223 0.170 0.000 2.265 293 L HA 0.209 4.549 4.340 0.001 0.000 0.289 293 L C -0.383 176.519 176.870 0.054 0.000 1.033 293 L CA -0.052 54.809 54.840 0.036 0.000 0.814 293 L CB 1.159 43.132 42.059 -0.142 0.000 1.203 293 L HN 0.495 nan 8.230 nan 0.000 0.423 294 E N 4.242 124.467 120.200 0.041 0.000 2.174 294 E HA 0.445 4.796 4.350 0.001 0.000 0.282 294 E C -0.908 175.693 176.600 0.002 0.000 0.992 294 E CA -0.850 55.575 56.400 0.043 0.000 0.803 294 E CB 1.430 31.188 29.700 0.097 0.000 1.090 294 E HN 0.572 nan 8.360 nan 0.000 0.396 295 V N 3.221 123.084 119.914 -0.086 0.000 2.583 295 V HA 0.224 4.345 4.120 0.001 0.000 0.287 295 V C 0.638 176.653 176.094 -0.132 0.000 1.051 295 V CA -0.221 61.950 62.300 -0.215 0.000 1.010 295 V CB 1.110 32.629 31.823 -0.506 0.000 0.988 295 V HN 0.837 nan 8.190 nan 0.000 0.478 296 L N 3.538 124.678 121.223 -0.138 0.000 2.590 296 L HA 0.358 4.698 4.340 0.001 0.000 0.227 296 L C 0.091 176.932 176.870 -0.048 0.000 1.099 296 L CA 0.305 55.100 54.840 -0.074 0.000 0.872 296 L CB 0.844 42.858 42.059 -0.075 0.000 1.088 296 L HN 0.604 nan 8.230 nan 0.000 0.479 297 V N -1.271 118.623 119.914 -0.033 0.000 2.962 297 V HA 0.304 4.424 4.120 0.001 0.000 0.313 297 V C -0.809 175.330 176.094 0.076 0.000 1.099 297 V CA -1.159 61.143 62.300 0.002 0.000 0.971 297 V CB 2.284 34.090 31.823 -0.029 0.000 1.028 297 V HN -0.074 nan 8.190 nan 0.000 0.430 298 D N 1.776 122.207 120.400 0.052 0.000 2.419 298 D HA 0.511 5.151 4.640 0.001 0.000 0.236 298 D C 0.461 176.806 176.300 0.075 0.000 1.165 298 D CA 1.352 55.399 54.000 0.080 0.000 0.882 298 D CB 1.047 41.865 40.800 0.030 0.000 1.201 298 D HN 1.051 nan 8.370 nan 0.000 0.443 299 G N -0.365 108.498 108.800 0.105 0.000 2.316 299 G HA2 0.319 4.279 3.960 0.001 0.000 0.296 299 G HA3 0.319 4.279 3.960 0.001 0.000 0.296 299 G C -1.187 173.650 174.900 -0.105 0.000 1.399 299 G CA -0.839 44.188 45.100 -0.122 0.000 0.833 299 G HN 0.336 nan 8.290 nan 0.000 0.565 300 T N 0.920 115.352 114.554 -0.204 0.000 2.780 300 T HA 0.573 4.924 4.350 0.001 0.000 0.294 300 T C -1.173 173.407 174.700 -0.201 0.000 0.949 300 T CA 0.474 62.526 62.100 -0.081 0.000 1.074 300 T CB 0.394 69.243 68.868 -0.032 0.000 0.910 300 T HN 0.327 nan 8.240 nan 0.000 0.501 301 Y N 1.787 122.150 120.300 0.104 0.000 2.391 301 Y HA 0.502 5.052 4.550 0.001 0.000 0.341 301 Y C -0.400 175.650 175.900 0.250 0.000 0.965 301 Y CA -1.392 56.806 58.100 0.164 0.000 1.067 301 Y CB 1.309 39.840 38.460 0.117 0.000 1.199 301 Y HN 0.619 nan 8.280 nan 0.000 0.450 302 F N 5.165 125.284 119.950 0.283 0.000 2.411 302 F HA 0.645 5.173 4.527 0.001 0.000 0.350 302 F C -0.780 175.210 175.800 0.317 0.000 1.114 302 F CA -1.072 57.096 58.000 0.281 0.000 1.135 302 F CB 0.242 39.384 39.000 0.236 0.000 1.120 302 F HN 0.299 nan 8.300 nan 0.000 0.495 303 I N 7.431 127.856 120.570 -0.242 0.000 2.509 303 I HA 0.370 4.540 4.170 0.001 0.000 0.293 303 I C -1.282 174.669 176.117 -0.276 0.000 1.020 303 I CA -1.053 60.157 61.300 -0.151 0.000 1.088 303 I CB 1.826 39.861 38.000 0.058 0.000 1.267 303 I HN 0.590 nan 8.210 nan 0.000 0.430 304 Y N 3.096 123.293 120.300 -0.172 0.000 2.562 304 Y HA 0.852 5.403 4.550 0.001 0.000 0.345 304 Y C -0.771 175.158 175.900 0.050 0.000 1.045 304 Y CA -1.036 56.968 58.100 -0.159 0.000 1.028 304 Y CB 1.621 40.077 38.460 -0.008 0.000 1.297 304 Y HN 0.557 nan 8.280 nan 0.000 0.463 305 S N 1.749 117.444 115.700 -0.007 0.000 2.579 305 S HA 0.667 5.138 4.470 0.001 0.000 0.272 305 S C -1.632 172.853 174.600 -0.192 0.000 1.141 305 S CA -0.938 57.253 58.200 -0.015 0.000 0.843 305 S CB 2.352 65.510 63.200 -0.069 0.000 1.122 305 S HN 0.997 nan 8.310 nan 0.000 0.468 306 Q N 1.229 120.793 119.800 -0.393 0.000 2.281 306 Q HA 0.646 4.986 4.340 0.001 0.000 0.263 306 Q C -1.872 173.845 176.000 -0.471 0.000 0.989 306 Q CA -0.590 54.940 55.803 -0.456 0.000 0.852 306 Q CB 1.922 30.149 28.738 -0.852 0.000 1.337 306 Q HN 0.721 nan 8.270 nan 0.000 0.418 311 Y N 6.177 126.528 120.300 0.085 0.000 2.319 311 Y HA 0.311 4.862 4.550 0.001 0.000 0.328 311 Y C 0.905 176.730 175.900 -0.125 0.000 1.133 311 Y CA -0.449 57.668 58.100 0.027 0.000 1.265 311 Y CB 0.564 39.148 38.460 0.207 0.000 1.218 311 Y HN 0.493 nan 8.280 nan 0.000 0.508 312 I N 0.863 121.475 120.570 0.070 0.000 3.393 312 I HA 0.064 4.234 4.170 0.001 0.000 0.250 312 I C 0.186 176.429 176.117 0.210 0.000 1.122 312 I CA 0.496 61.786 61.300 -0.017 0.000 1.484 312 I CB -0.357 37.505 38.000 -0.230 0.000 1.468 312 I HN 0.473 nan 8.210 nan 0.000 0.461 313 N N 1.187 119.965 118.700 0.130 0.000 2.346 313 N HA 0.480 5.221 4.740 0.001 0.000 0.289 313 N C -1.335 174.224 175.510 0.081 0.000 1.027 313 N CA -0.379 52.688 53.050 0.028 0.000 0.864 313 N CB 1.589 40.082 38.487 0.010 0.000 1.370 313 N HN 0.066 nan 8.380 nan 0.000 0.481 314 F N -0.749 119.154 119.950 -0.078 0.000 2.668 314 F HA 0.502 5.029 4.527 0.001 0.000 0.309 314 F C 0.566 176.289 175.800 -0.129 0.000 1.117 314 F CA -0.838 57.073 58.000 -0.148 0.000 0.951 314 F CB 0.921 39.775 39.000 -0.244 0.000 1.323 314 F HN 0.161 nan 8.300 nan 0.000 0.451 315 T N -0.332 114.251 114.554 0.048 0.000 2.976 315 T HA 0.028 4.378 4.350 0.001 0.000 0.257 315 T C 0.447 175.173 174.700 0.044 0.000 1.051 315 T CA 1.943 64.032 62.100 -0.019 0.000 1.141 315 T CB -0.150 68.695 68.868 -0.038 0.000 0.881 315 T HN 0.849 nan 8.240 nan 0.000 0.461 316 D N -0.378 120.105 120.400 0.138 0.000 2.548 316 D HA 0.133 4.773 4.640 0.001 0.000 0.223 316 D C -0.737 175.753 176.300 0.317 0.000 1.346 316 D CA -0.123 53.996 54.000 0.198 0.000 1.318 316 D CB 0.302 41.221 40.800 0.198 0.000 1.669 316 D HN 0.330 nan 8.370 nan 0.000 0.416 317 F N 0.861 120.855 119.950 0.074 0.000 2.565 317 F HA 0.905 5.432 4.527 0.001 0.000 0.313 317 F C -0.906 174.621 175.800 -0.454 0.000 1.091 317 F CA -1.615 56.305 58.000 -0.134 0.000 0.915 317 F CB 1.683 40.621 39.000 -0.104 0.000 1.208 317 F HN 0.025 nan 8.300 nan 0.000 0.453 318 A N 2.309 124.620 122.820 -0.848 0.000 2.331 318 A HA 0.802 5.123 4.320 0.001 0.000 0.320 318 A C -0.668 176.606 177.584 -0.518 0.000 1.138 318 A CA -0.532 50.791 52.037 -1.190 0.000 0.790 318 A CB 1.207 18.679 19.000 -2.547 0.000 1.206 318 A HN 1.075 nan 8.150 nan 0.000 0.470 319 S N 1.003 116.588 115.700 -0.192 0.000 2.542 319 S HA 0.691 5.162 4.470 0.001 0.000 0.276 319 S C -1.443 173.256 174.600 0.165 0.000 1.148 319 S CA -0.476 57.750 58.200 0.044 0.000 0.886 319 S CB 0.868 64.106 63.200 0.063 0.000 1.109 319 S HN 1.494 nan 8.310 nan 0.000 0.458 320 Y N 0.945 121.291 120.300 0.078 0.000 2.609 320 Y HA 0.856 5.406 4.550 0.001 0.000 0.342 320 Y C -0.918 174.970 175.900 -0.019 0.000 1.058 320 Y CA -1.007 57.106 58.100 0.021 0.000 1.055 320 Y CB 0.937 39.409 38.460 0.019 0.000 1.292 320 Y HN 0.549 nan 8.280 nan 0.000 0.476 321 E N 1.249 121.514 120.200 0.108 0.000 2.212 321 E HA 0.548 4.898 4.350 0.001 0.000 0.268 321 E C -1.448 175.221 176.600 0.115 0.000 0.902 321 E CA -1.388 55.019 56.400 0.012 0.000 0.779 321 E CB 2.898 32.599 29.700 0.002 0.000 1.172 321 E HN 0.519 nan 8.360 nan 0.000 0.409 322 V N 3.410 123.359 119.914 0.059 0.000 2.389 322 V HA 0.114 4.234 4.120 0.001 0.000 0.264 322 V C 0.053 176.209 176.094 0.104 0.000 1.049 322 V CA -0.449 61.888 62.300 0.063 0.000 0.932 322 V CB 0.401 32.280 31.823 0.094 0.000 1.011 322 V HN 0.449 nan 8.190 nan 0.000 0.475 323 V N 4.097 124.052 119.914 0.068 0.000 2.532 323 V HA 0.746 4.867 4.120 0.001 0.000 0.295 323 V C -0.296 175.843 176.094 0.074 0.000 1.041 323 V CA -0.640 61.706 62.300 0.077 0.000 0.926 323 V CB 1.794 33.642 31.823 0.042 0.000 0.992 323 V HN 0.383 nan 8.190 nan 0.000 0.457 324 V N 3.804 123.753 119.914 0.058 0.000 2.350 324 V HA 0.437 4.557 4.120 0.001 0.000 0.285 324 V C -0.265 175.830 176.094 0.001 0.000 1.014 324 V CA -0.283 62.021 62.300 0.006 0.000 0.831 324 V CB 0.721 32.503 31.823 -0.070 0.000 1.000 324 V HN 1.075 nan 8.190 nan 0.000 0.433 325 D N 4.435 124.838 120.400 0.004 0.000 2.735 325 D HA -0.205 4.436 4.640 0.001 0.000 0.235 325 D C 1.007 177.314 176.300 0.011 0.000 1.175 325 D CA 1.408 55.411 54.000 0.004 0.000 0.683 325 D CB -0.613 40.183 40.800 -0.006 0.000 1.008 325 D HN 1.042 nan 8.370 nan 0.000 0.416 326 E N -2.913 117.298 120.200 0.018 0.000 3.870 326 E HA -0.263 4.087 4.350 0.001 0.000 0.329 326 E C 0.037 176.651 176.600 0.024 0.000 0.702 326 E CA 1.143 57.555 56.400 0.019 0.000 1.174 326 E CB -0.409 29.299 29.700 0.013 0.000 1.619 326 E HN 0.315 nan 8.360 nan 0.000 0.441 327 K N 1.117 121.535 120.400 0.030 0.000 2.240 327 K HA 0.339 4.660 4.320 0.001 0.000 0.271 327 K C -2.598 174.043 176.600 0.069 0.000 1.018 327 K CA -2.207 54.104 56.287 0.040 0.000 0.874 327 K CB 1.117 33.638 32.500 0.034 0.000 1.098 327 K HN -0.115 nan 8.250 nan 0.000 0.458 328 P HA -0.014 nan 4.420 nan 0.000 0.265 328 P C -0.105 177.291 177.300 0.160 0.000 1.193 328 P CA 0.066 63.214 63.100 0.080 0.000 0.765 328 P CB 0.291 32.011 31.700 0.033 0.000 0.823 329 F N 3.969 123.910 119.950 -0.014 0.000 2.495 329 F HA 0.351 4.879 4.527 0.001 0.000 0.272 329 F C -0.369 175.419 175.800 -0.020 0.000 0.919 329 F CA 0.618 58.612 58.000 -0.009 0.000 1.178 329 F CB 0.084 39.084 39.000 0.001 0.000 1.030 329 F HN 0.044 nan 8.300 nan 0.000 0.777 330 L N 1.319 122.387 121.223 -0.258 0.000 2.323 330 L HA 0.549 4.890 4.340 0.001 0.000 0.265 330 L C -0.940 175.794 176.870 -0.226 0.000 1.012 330 L CA -0.727 53.898 54.840 -0.358 0.000 0.820 330 L CB 2.024 43.858 42.059 -0.376 0.000 1.334 330 L HN 0.059 nan 8.230 nan 0.000 0.427 331 Q N 0.819 120.463 119.800 -0.259 0.000 2.331 331 Q HA 0.472 4.812 4.340 0.001 0.000 0.272 331 Q C -1.970 173.812 176.000 -0.364 0.000 1.062 331 Q CA -0.508 55.117 55.803 -0.296 0.000 0.806 331 Q CB 2.841 31.464 28.738 -0.192 0.000 1.312 331 Q HN 0.734 nan 8.270 nan 0.000 0.431 332 c N 2.748 120.994 118.600 -0.591 0.000 2.369 332 c HA 0.828 5.399 4.570 0.001 0.000 0.322 332 c C -0.758 173.178 174.090 -0.256 0.000 1.258 332 c CA 0.142 56.196 56.329 -0.459 0.000 1.487 332 c CB 0.965 43.083 42.510 -0.654 0.000 2.165 332 c HN 0.857 nan 8.230 nan 0.000 0.483 333 T N 6.074 120.578 114.554 -0.084 0.000 2.893 333 T HA 0.670 5.020 4.350 0.001 0.000 0.293 333 T C -0.889 173.838 174.700 0.045 0.000 1.027 333 T CA -0.628 61.460 62.100 -0.020 0.000 0.988 333 T CB 1.245 70.085 68.868 -0.046 0.000 1.043 333 T HN 0.657 nan 8.240 nan 0.000 0.461 334 R N 1.314 121.822 120.500 0.013 0.000 2.744 334 R HA 0.759 5.099 4.340 0.001 0.000 0.279 334 R C -0.786 175.520 176.300 0.011 0.000 0.977 334 R CA -0.699 55.428 56.100 0.046 0.000 0.906 334 R CB 2.243 32.603 30.300 0.101 0.000 1.197 334 R HN 0.649 nan 8.270 nan 0.000 0.463 335 S N 1.196 116.988 115.700 0.153 0.000 2.766 335 S HA 0.539 5.009 4.470 0.001 0.000 0.307 335 S C 0.417 175.245 174.600 0.380 0.000 1.121 335 S CA -0.940 57.405 58.200 0.241 0.000 0.980 335 S CB 1.030 64.323 63.200 0.155 0.000 1.159 335 S HN 0.607 nan 8.310 nan 0.000 0.546 336 I N -0.048 120.706 120.570 0.307 0.000 2.664 336 I HA 0.232 4.402 4.170 0.001 0.000 0.284 336 I C -0.272 175.899 176.117 0.090 0.000 1.154 336 I CA 0.182 61.562 61.300 0.134 0.000 1.402 336 I CB -0.146 37.874 38.000 0.033 0.000 1.395 336 I HN 0.423 nan 8.210 nan 0.000 0.545 337 E N 5.196 125.440 120.200 0.072 0.000 2.152 337 E HA 0.183 4.533 4.350 0.001 0.000 0.285 337 E C -0.073 176.518 176.600 -0.015 0.000 1.043 337 E CA -0.544 55.880 56.400 0.041 0.000 0.839 337 E CB 0.951 30.688 29.700 0.061 0.000 1.069 337 E HN 0.661 nan 8.360 nan 0.000 0.399 338 T N 2.790 117.336 114.554 -0.014 0.000 2.828 338 T HA -0.059 4.292 4.350 0.001 0.000 0.282 338 T C 0.810 175.467 174.700 -0.071 0.000 1.031 338 T CA 0.982 63.061 62.100 -0.035 0.000 1.136 338 T CB 0.096 68.950 68.868 -0.023 0.000 1.057 338 T HN 0.808 nan 8.240 nan 0.000 0.499 339 G N 3.214 111.964 108.800 -0.085 0.000 3.647 339 G HA2 -0.191 3.769 3.960 0.001 0.000 0.542 339 G HA3 -0.191 3.769 3.960 0.001 0.000 0.542 339 G C 0.226 175.051 174.900 -0.125 0.000 1.423 339 G CA 0.269 45.308 45.100 -0.102 0.000 1.234 339 G HN 0.967 nan 8.290 nan 0.000 0.531 340 K N -1.708 118.611 120.400 -0.135 0.000 1.682 340 K HA -0.182 4.138 4.320 0.001 0.000 0.585 340 K C 0.873 177.337 176.600 -0.227 0.000 1.828 340 K CA 1.280 57.474 56.287 -0.155 0.000 0.967 340 K CB -1.959 30.466 32.500 -0.124 0.000 1.624 340 K HN 1.561 nan 8.250 nan 0.000 0.656 341 T N 2.618 116.995 114.554 -0.296 0.000 2.288 341 T HA -0.137 4.214 4.350 0.001 0.000 0.190 341 T C 0.843 175.316 174.700 -0.379 0.000 1.069 341 T CA 0.655 62.454 62.100 -0.502 0.000 1.315 341 T CB -0.293 68.247 68.868 -0.547 0.000 1.007 341 T HN 0.287 nan 8.240 nan 0.000 0.447 342 N N 2.605 121.092 118.700 -0.356 0.000 2.467 342 N HA 0.081 4.822 4.740 0.001 0.000 0.278 342 N C -0.850 174.737 175.510 0.128 0.000 1.306 342 N CA -0.228 52.695 53.050 -0.212 0.000 0.905 342 N CB 0.377 38.485 38.487 -0.632 0.000 1.236 342 N HN 0.495 nan 8.380 nan 0.000 0.509 343 Y N 1.443 121.777 120.300 0.058 0.000 2.650 343 Y HA 0.168 4.718 4.550 0.001 0.000 0.331 343 Y C 1.000 177.077 175.900 0.295 0.000 1.165 343 Y CA -0.359 57.823 58.100 0.136 0.000 1.473 343 Y CB -0.078 38.478 38.460 0.161 0.000 1.224 343 Y HN 0.052 nan 8.280 nan 0.000 0.533 344 N N 1.662 120.700 118.700 0.563 0.000 2.648 344 N HA 0.038 4.779 4.740 0.001 0.000 0.272 344 N C -1.400 174.361 175.510 0.419 0.000 1.118 344 N CA -0.379 52.960 53.050 0.481 0.000 0.973 344 N CB 1.440 40.212 38.487 0.475 0.000 1.565 344 N HN 0.579 nan 8.380 nan 0.000 0.542 345 T N 0.472 115.207 114.554 0.301 0.000 2.814 345 T HA 0.291 4.642 4.350 0.001 0.000 0.297 345 T C 0.408 175.157 174.700 0.081 0.000 0.956 345 T CA -0.448 61.731 62.100 0.131 0.000 1.123 345 T CB 0.427 69.312 68.868 0.028 0.000 0.902 345 T HN 0.447 nan 8.240 nan 0.000 0.528 346 c N 5.947 124.524 118.600 -0.037 0.000 2.250 346 c HA 0.516 5.087 4.570 0.001 0.000 0.319 346 c C -0.638 173.549 174.090 0.161 0.000 1.124 346 c CA -1.005 55.360 56.329 0.059 0.000 1.527 346 c CB -1.761 40.743 42.510 -0.009 0.000 2.001 346 c HN 0.947 nan 8.230 nan 0.000 0.435 347 Y N 4.080 124.421 120.300 0.068 0.000 2.342 347 Y HA 0.637 5.188 4.550 0.001 0.000 0.334 347 Y C 0.392 176.355 175.900 0.105 0.000 1.067 347 Y CA 0.342 58.505 58.100 0.105 0.000 1.128 347 Y CB 1.391 39.925 38.460 0.123 0.000 1.200 347 Y HN 0.596 nan 8.280 nan 0.000 0.464 348 T N 3.957 118.296 114.554 -0.358 0.000 2.864 348 T HA 0.888 5.239 4.350 0.001 0.000 0.299 348 T C -1.726 172.702 174.700 -0.453 0.000 1.166 348 T CA -0.054 61.885 62.100 -0.268 0.000 1.007 348 T CB 1.078 69.834 68.868 -0.187 0.000 1.219 348 T HN 1.077 nan 8.240 nan 0.000 0.506 349 A N 0.468 123.174 122.820 -0.191 0.000 2.586 349 A HA 0.971 5.292 4.320 0.001 0.000 0.290 349 A C -0.318 177.189 177.584 -0.128 0.000 1.086 349 A CA -0.114 51.807 52.037 -0.194 0.000 0.665 349 A CB 1.181 20.141 19.000 -0.066 0.000 1.279 349 A HN 1.736 nan 8.150 nan 0.000 0.423 350 G N -1.488 107.184 108.800 -0.214 0.000 2.355 350 G HA2 0.619 4.580 3.960 0.001 0.000 0.296 350 G HA3 0.619 4.580 3.960 0.001 0.000 0.296 350 G C -1.928 173.128 174.900 0.260 0.000 1.507 350 G CA 0.192 45.330 45.100 0.063 0.000 0.823 350 G HN 1.791 nan 8.290 nan 0.000 0.569 351 V N -0.171 120.011 119.914 0.448 0.000 2.547 351 V HA 0.816 4.937 4.120 0.001 0.000 0.299 351 V C 0.203 176.527 176.094 0.383 0.000 1.040 351 V CA 0.204 62.770 62.300 0.443 0.000 0.913 351 V CB 1.072 33.141 31.823 0.411 0.000 0.992 351 V HN 1.846 nan 8.190 nan 0.000 0.449 352 C N 5.001 124.420 119.300 0.198 0.000 3.285 352 C HA 0.630 5.090 4.460 0.001 0.000 0.325 352 C C -1.049 173.974 174.990 0.054 0.000 1.304 352 C CA -1.292 57.732 59.018 0.010 0.000 1.319 352 C CB 0.577 28.042 27.740 -0.458 0.000 1.640 352 C HN 0.840 nan 8.230 nan 0.000 0.477 353 L N 2.158 123.396 121.223 0.026 0.000 2.276 353 L HA 0.654 4.995 4.340 0.001 0.000 0.286 353 L C -0.282 176.615 176.870 0.045 0.000 1.061 353 L CA -0.177 54.702 54.840 0.066 0.000 0.807 353 L CB 0.729 42.813 42.059 0.041 0.000 1.177 353 L HN 0.609 nan 8.230 nan 0.000 0.429 354 L N 3.523 124.828 121.223 0.137 0.000 2.341 354 L HA 0.610 4.950 4.340 0.001 0.000 0.267 354 L C -0.236 176.682 176.870 0.080 0.000 1.009 354 L CA -1.068 53.800 54.840 0.048 0.000 0.819 354 L CB 2.102 44.106 42.059 -0.092 0.000 1.323 354 L HN 0.485 nan 8.230 nan 0.000 0.425 355 K N 0.939 121.348 120.400 0.014 0.000 2.185 355 K HA 0.655 4.975 4.320 0.001 0.000 0.240 355 K C -0.347 176.251 176.600 -0.004 0.000 0.983 355 K CA -0.698 55.600 56.287 0.018 0.000 0.873 355 K CB 1.832 34.334 32.500 0.003 0.000 1.118 355 K HN 0.665 nan 8.250 nan 0.000 0.441 356 A N 1.052 123.874 122.820 0.003 0.000 2.520 356 A HA 0.082 4.402 4.320 0.001 0.000 0.235 356 A C 0.408 177.981 177.584 -0.018 0.000 1.065 356 A CA 0.558 52.589 52.037 -0.011 0.000 0.764 356 A CB -0.226 18.770 19.000 -0.006 0.000 1.002 356 A HN 0.826 nan 8.150 nan 0.000 0.502 357 R N -1.119 119.369 120.500 -0.020 0.000 3.749 357 R HA -0.160 4.180 4.340 0.001 0.000 0.476 357 R C 0.132 176.426 176.300 -0.009 0.000 0.814 357 R CA 1.665 57.763 56.100 -0.004 0.000 1.494 357 R CB -1.579 28.723 30.300 0.003 0.000 2.164 357 R HN 0.917 nan 8.270 nan 0.000 0.473 358 Q N 1.476 121.255 119.800 -0.036 0.000 2.421 358 Q HA 0.245 4.585 4.340 0.001 0.000 0.255 358 Q C -0.402 175.574 176.000 -0.039 0.000 1.013 358 Q CA 0.631 56.407 55.803 -0.044 0.000 0.895 358 Q CB 0.756 29.449 28.738 -0.076 0.000 1.271 358 Q HN 0.075 nan 8.270 nan 0.000 0.460 359 K N 1.707 122.099 120.400 -0.012 0.000 2.371 359 K HA 0.567 4.888 4.320 0.001 0.000 0.251 359 K C -0.880 175.741 176.600 0.034 0.000 0.934 359 K CA -0.423 55.880 56.287 0.027 0.000 0.798 359 K CB 1.623 34.162 32.500 0.065 0.000 1.204 359 K HN 0.424 nan 8.250 nan 0.000 0.427 360 I N 1.373 121.990 120.570 0.078 0.000 2.693 360 I HA 0.765 4.936 4.170 0.001 0.000 0.303 360 I C -0.634 175.620 176.117 0.228 0.000 1.025 360 I CA -0.933 60.455 61.300 0.146 0.000 1.086 360 I CB 2.122 40.232 38.000 0.183 0.000 1.268 360 I HN 0.660 nan 8.210 nan 0.000 0.440 361 A N 3.660 126.545 122.820 0.110 0.000 2.604 361 A HA 0.721 5.041 4.320 0.001 0.000 0.295 361 A C -1.458 175.944 177.584 -0.303 0.000 1.067 361 A CA -0.535 51.469 52.037 -0.055 0.000 0.683 361 A CB 1.644 20.660 19.000 0.026 0.000 1.281 361 A HN 0.358 nan 8.150 nan 0.000 0.407 362 V N 2.034 121.661 119.914 -0.479 0.000 2.364 362 V HA 0.464 4.585 4.120 0.001 0.000 0.272 362 V C 0.193 176.203 176.094 -0.140 0.000 1.036 362 V CA -0.212 61.866 62.300 -0.371 0.000 0.880 362 V CB 0.986 32.484 31.823 -0.542 0.000 0.991 362 V HN 0.784 nan 8.190 nan 0.000 0.460 363 K N 5.843 126.225 120.400 -0.031 0.000 2.450 363 K HA 0.520 4.840 4.320 0.001 0.000 0.257 363 K C -0.358 176.271 176.600 0.049 0.000 0.953 363 K CA -0.789 55.492 56.287 -0.009 0.000 0.844 363 K CB 1.047 33.542 32.500 -0.008 0.000 1.103 363 K HN 0.489 nan 8.250 nan 0.000 0.429 364 M N 3.587 123.196 119.600 0.015 0.000 2.245 364 M HA 0.048 4.528 4.480 0.001 0.000 0.330 364 M C 0.575 176.878 176.300 0.004 0.000 1.098 364 M CA -0.247 55.083 55.300 0.051 0.000 1.172 364 M CB 0.425 33.023 32.600 -0.003 0.000 1.467 364 M HN 0.495 nan 8.290 nan 0.000 0.454 365 V N 0.359 120.302 119.914 0.049 0.000 3.170 365 V HA 0.293 4.414 4.120 0.001 0.000 0.309 365 V C 0.006 176.137 176.094 0.061 0.000 1.071 365 V CA -0.702 61.631 62.300 0.054 0.000 1.063 365 V CB 0.376 32.288 31.823 0.149 0.000 1.123 365 V HN 0.779 nan 8.190 nan 0.000 0.464 366 H N 1.907 121.058 119.070 0.136 0.000 3.160 366 H HA 0.629 5.186 4.556 0.001 0.000 0.257 366 H C 0.401 175.812 175.328 0.138 0.000 1.140 366 H CA 1.116 57.230 56.048 0.110 0.000 1.492 366 H CB 0.130 29.951 29.762 0.098 0.000 1.529 366 H HN 1.163 nan 8.280 nan 0.000 0.490 367 A N 3.249 126.111 122.820 0.071 0.000 2.601 367 A HA 0.247 4.567 4.320 0.001 0.000 0.291 367 A C -1.289 176.204 177.584 -0.151 0.000 1.075 367 A CA -1.131 50.790 52.037 -0.194 0.000 0.671 367 A CB 1.212 19.752 19.000 -0.767 0.000 1.277 367 A HN 0.546 nan 8.150 nan 0.000 0.417 368 D N 1.261 121.559 120.400 -0.170 0.000 2.344 368 D HA 0.462 5.103 4.640 0.001 0.000 0.253 368 D C -0.536 175.695 176.300 -0.116 0.000 1.255 368 D CA 1.018 54.955 54.000 -0.104 0.000 0.894 368 D CB 0.903 41.659 40.800 -0.074 0.000 1.067 368 D HN 0.583 nan 8.370 nan 0.000 0.492 369 I N 0.279 120.799 120.570 -0.083 0.000 2.722 369 I HA 0.206 4.377 4.170 0.001 0.000 0.292 369 I C -1.306 174.800 176.117 -0.018 0.000 1.267 369 I CA -0.315 60.952 61.300 -0.055 0.000 1.036 369 I CB 1.658 39.564 38.000 -0.156 0.000 1.281 369 I HN 0.026 nan 8.210 nan 0.000 0.423 370 S N 7.606 123.319 115.700 0.022 0.000 2.472 370 S HA 0.732 5.203 4.470 0.001 0.000 0.303 370 S C -0.557 174.062 174.600 0.031 0.000 1.099 370 S CA -0.605 57.600 58.200 0.008 0.000 1.077 370 S CB 1.426 64.626 63.200 -0.001 0.000 1.031 370 S HN 0.576 nan 8.310 nan 0.000 0.487 371 I N 0.483 121.047 120.570 -0.011 0.000 2.785 371 I HA 0.591 4.761 4.170 0.001 0.000 0.302 371 I C -0.745 175.316 176.117 -0.094 0.000 1.069 371 I CA -0.821 60.463 61.300 -0.027 0.000 1.045 371 I CB 1.978 39.976 38.000 -0.002 0.000 1.236 371 I HN 0.486 nan 8.210 nan 0.000 0.429 372 N N 6.366 124.990 118.700 -0.127 0.000 2.422 372 N HA 0.288 5.028 4.740 0.001 0.000 0.266 372 N C -0.505 175.009 175.510 0.006 0.000 1.007 372 N CA -0.612 52.401 53.050 -0.061 0.000 0.941 372 N CB 1.225 39.690 38.487 -0.037 0.000 1.115 372 N HN 0.702 nan 8.380 nan 0.000 0.492 373 M N 2.344 121.914 119.600 -0.051 0.000 3.310 373 M HA 0.044 4.524 4.480 0.001 0.000 0.233 373 M C 0.658 176.936 176.300 -0.037 0.000 1.267 373 M CA -0.047 55.198 55.300 -0.092 0.000 1.301 373 M CB -1.145 31.342 32.600 -0.189 0.000 1.186 373 M HN 0.378 nan 8.290 nan 0.000 0.515 374 S N 1.123 116.838 115.700 0.025 0.000 2.603 374 S HA 0.156 4.627 4.470 0.001 0.000 0.268 374 S C 1.385 175.978 174.600 -0.012 0.000 1.317 374 S CA -0.336 57.864 58.200 -0.001 0.000 1.012 374 S CB 1.035 64.253 63.200 0.031 0.000 0.926 374 S HN 0.688 nan 8.310 nan 0.000 0.539 375 K N 1.671 121.979 120.400 -0.153 0.000 2.362 375 K HA -0.039 4.282 4.320 0.001 0.000 0.200 375 K C 0.727 177.292 176.600 -0.059 0.000 1.046 375 K CA 1.220 57.418 56.287 -0.149 0.000 0.952 375 K CB -0.294 32.049 32.500 -0.261 0.000 0.753 375 K HN 0.670 nan 8.250 nan 0.000 0.466 376 H N 0.465 119.655 119.070 0.199 0.000 2.750 376 H HA 0.082 4.639 4.556 0.001 0.000 0.263 376 H C 1.705 177.195 175.328 0.269 0.000 0.964 376 H CA 1.348 57.529 56.048 0.222 0.000 1.205 376 H CB 0.735 30.562 29.762 0.108 0.000 1.454 376 H HN 0.483 nan 8.280 nan 0.000 0.503 377 T N -2.174 112.512 114.554 0.221 0.000 3.023 377 T HA 0.109 4.459 4.350 0.001 0.000 0.249 377 T C 0.788 175.488 174.700 0.000 0.000 1.050 377 T CA 0.179 62.288 62.100 0.015 0.000 1.088 377 T CB 0.172 68.912 68.868 -0.213 0.000 0.946 377 T HN -0.019 nan 8.240 nan 0.000 0.480 378 T N 2.994 117.604 114.554 0.095 0.000 2.864 378 T HA 0.657 5.008 4.350 0.001 0.000 0.299 378 T C -1.392 173.482 174.700 0.290 0.000 1.011 378 T CA -0.760 61.353 62.100 0.021 0.000 0.975 378 T CB 0.788 69.666 68.868 0.015 0.000 0.962 378 T HN 0.434 nan 8.240 nan 0.000 0.448 379 F N 1.283 121.409 119.950 0.293 0.000 2.715 379 F HA 0.939 5.467 4.527 0.001 0.000 0.318 379 F C -1.885 173.860 175.800 -0.093 0.000 1.141 379 F CA -2.157 55.911 58.000 0.113 0.000 0.950 379 F CB 1.391 40.418 39.000 0.044 0.000 1.374 379 F HN 0.393 nan 8.300 nan 0.000 0.477 380 F N 0.673 120.362 119.950 -0.435 0.000 2.670 380 F HA 0.730 5.258 4.527 0.001 0.000 0.332 380 F C -0.835 174.464 175.800 -0.836 0.000 1.179 380 F CA -0.907 56.662 58.000 -0.719 0.000 1.076 380 F CB 1.496 39.805 39.000 -1.151 0.000 1.322 380 F HN 1.036 nan 8.300 nan 0.000 0.515 381 G N 2.389 110.422 108.800 -1.279 0.000 2.727 381 G HA2 0.968 4.928 3.960 0.001 0.000 0.289 381 G HA3 0.968 4.928 3.960 0.001 0.000 0.289 381 G C -2.216 172.000 174.900 -1.139 0.000 1.418 381 G CA -0.428 43.866 45.100 -1.342 0.000 0.818 381 G HN 1.392 nan 8.290 nan 0.000 0.486 382 A N -0.700 121.738 122.820 -0.636 0.000 2.589 382 A HA 0.747 5.068 4.320 0.001 0.000 0.296 382 A C -1.567 176.086 177.584 0.115 0.000 1.062 382 A CA -0.500 51.411 52.037 -0.209 0.000 0.686 382 A CB 1.134 19.965 19.000 -0.281 0.000 1.282 382 A HN 0.827 nan 8.150 nan 0.000 0.404 383 I N 1.267 122.080 120.570 0.406 0.000 2.439 383 I HA 0.416 4.587 4.170 0.001 0.000 0.285 383 I C 0.354 176.693 176.117 0.369 0.000 1.021 383 I CA -0.462 61.075 61.300 0.395 0.000 1.091 383 I CB 1.941 40.151 38.000 0.350 0.000 1.242 383 I HN 0.759 nan 8.210 nan 0.000 0.439 384 R N 6.033 126.694 120.500 0.268 0.000 2.351 384 R HA 0.248 4.589 4.340 0.001 0.000 0.321 384 R C 0.602 176.835 176.300 -0.113 0.000 1.182 384 R CA -0.111 55.867 56.100 -0.202 0.000 1.011 384 R CB 0.318 30.420 30.300 -0.331 0.000 1.048 384 R HN 0.757 nan 8.270 nan 0.000 0.490 385 L N 2.559 123.727 121.223 -0.093 0.000 2.046 385 L HA 0.017 4.358 4.340 0.001 0.000 0.208 385 L C 1.407 178.228 176.870 -0.081 0.000 1.077 385 L CA 1.541 56.354 54.840 -0.045 0.000 0.747 385 L CB -0.246 41.809 42.059 -0.008 0.000 0.896 385 L HN 0.870 nan 8.230 nan 0.000 0.432 386 G N -1.901 106.815 108.800 -0.139 0.000 2.450 386 G HA2 0.124 4.084 3.960 0.001 0.000 0.273 386 G HA3 0.124 4.084 3.960 0.001 0.000 0.273 386 G C -1.565 173.244 174.900 -0.151 0.000 1.221 386 G CA -0.634 44.394 45.100 -0.121 0.000 0.900 386 G HN -0.077 nan 8.290 nan 0.000 0.483 387 E N -0.327 119.816 120.200 -0.096 0.000 2.369 387 E HA 0.552 4.902 4.350 0.001 0.000 0.255 387 E C 0.286 176.850 176.600 -0.061 0.000 1.172 387 E CA -0.083 56.270 56.400 -0.079 0.000 0.932 387 E CB 1.135 30.806 29.700 -0.049 0.000 1.040 387 E HN 0.724 nan 8.360 nan 0.000 0.454 388 A N 3.199 125.997 122.820 -0.038 0.000 2.303 388 A HA 0.488 4.809 4.320 0.001 0.000 0.317 388 A C -2.100 175.481 177.584 -0.005 0.000 1.149 388 A CA -1.304 50.726 52.037 -0.012 0.000 0.822 388 A CB 0.145 19.151 19.000 0.010 0.000 1.131 388 A HN 0.517 nan 8.150 nan 0.000 0.493 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 63.102 63.100 0.004 0.000 0.800 389 P CB 0.000 31.706 31.700 0.010 0.000 0.726