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 1m8v_1_J DATA FIRST_RESID 303 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 303 E HA 0.000 nan 4.350 nan 0.000 0.000 303 E C 0.000 176.594 176.600 -0.010 0.000 0.000 303 E CA 0.000 56.396 56.400 -0.007 0.000 0.000 303 E CB 0.000 29.696 29.700 -0.006 0.000 0.000 304 R N 1.720 122.213 120.500 -0.011 0.000 2.560 304 R HA 0.247 4.586 4.340 -0.001 0.000 0.270 304 R C -1.618 174.671 176.300 -0.019 0.000 1.074 304 R CA -1.669 54.423 56.100 -0.013 0.000 1.140 304 R CB 0.327 30.619 30.300 -0.012 0.000 1.073 304 R HN 0.105 nan 8.270 nan 0.000 0.527 305 P HA -0.251 nan 4.420 nan 0.000 0.216 305 P C 0.898 178.169 177.300 -0.049 0.000 1.167 305 P CA 1.634 64.716 63.100 -0.029 0.000 0.933 305 P CB 0.075 31.763 31.700 -0.021 0.000 0.793 306 L N -1.368 119.830 121.223 -0.042 0.000 2.362 306 L HA -0.128 4.211 4.340 -0.001 0.000 0.219 306 L C 1.834 178.674 176.870 -0.050 0.000 1.134 306 L CA 1.057 55.859 54.840 -0.063 0.000 0.807 306 L CB -0.798 41.261 42.059 -0.001 0.000 0.927 306 L HN 0.034 nan 8.230 nan 0.000 0.447 307 D N -0.109 120.276 120.400 -0.025 0.000 2.091 307 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 307 D C 2.351 178.651 176.300 -0.000 0.000 0.980 307 D CA 1.085 55.085 54.000 -0.000 0.000 0.831 307 D CB -0.122 40.675 40.800 -0.005 0.000 0.987 307 D HN 0.094 nan 8.370 nan 0.000 0.460 308 V N 1.865 121.761 119.914 -0.029 0.000 2.332 308 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 308 V C 2.581 178.626 176.094 -0.082 0.000 1.055 308 V CA 1.142 63.418 62.300 -0.040 0.000 1.038 308 V CB -0.382 31.417 31.823 -0.039 0.000 0.651 308 V HN 0.196 nan 8.190 nan 0.000 0.450 309 I N -0.351 120.132 120.570 -0.145 0.000 2.179 309 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 309 I C 2.533 178.433 176.117 -0.361 0.000 1.088 309 I CA 2.279 63.412 61.300 -0.278 0.000 1.357 309 I CB -0.700 37.054 38.000 -0.411 0.000 1.051 309 I HN 0.415 nan 8.210 nan 0.000 0.409 310 H N 1.479 120.310 119.070 -0.399 0.000 2.319 310 H HA -0.127 4.429 4.556 -0.001 0.000 0.299 310 H C 2.381 177.673 175.328 -0.061 0.000 1.092 310 H CA 1.795 57.723 56.048 -0.200 0.000 1.302 310 H CB 0.016 29.767 29.762 -0.018 0.000 1.373 310 H HN 0.066 nan 8.280 nan 0.000 0.497 311 R N -0.401 120.096 120.500 -0.004 0.000 2.193 311 R HA -0.053 4.287 4.340 -0.001 0.000 0.229 311 R C 1.982 178.240 176.300 -0.071 0.000 1.110 311 R CA 1.197 57.287 56.100 -0.017 0.000 0.988 311 R CB 0.050 30.361 30.300 0.018 0.000 0.871 311 R HN 0.262 nan 8.270 nan 0.000 0.458 312 S N 0.614 116.256 115.700 -0.096 0.000 2.562 312 S HA 0.099 4.568 4.470 -0.001 0.000 0.221 312 S C 0.665 175.220 174.600 -0.075 0.000 0.975 312 S CA -0.072 58.083 58.200 -0.076 0.000 0.918 312 S CB 0.026 63.181 63.200 -0.073 0.000 0.772 312 S HN 0.178 nan 8.310 nan 0.000 0.531 313 L N 2.318 123.473 121.223 -0.113 0.000 2.554 313 L HA -0.089 4.250 4.340 -0.001 0.000 0.293 313 L C 0.490 177.333 176.870 -0.044 0.000 1.252 313 L CA 0.264 55.059 54.840 -0.074 0.000 0.862 313 L CB -0.033 41.949 42.059 -0.127 0.000 1.113 313 L HN 0.192 nan 8.230 nan 0.000 0.510 314 D N 0.829 121.218 120.400 -0.018 0.000 2.911 314 D HA -0.190 4.449 4.640 -0.001 0.000 0.227 314 D C -0.345 175.952 176.300 -0.006 0.000 1.164 314 D CA 1.266 55.261 54.000 -0.008 0.000 0.782 314 D CB -0.626 40.168 40.800 -0.010 0.000 1.094 314 D HN 0.480 nan 8.370 nan 0.000 0.425 315 K N -0.263 120.133 120.400 -0.007 0.000 2.444 315 K HA 0.380 4.699 4.320 -0.001 0.000 0.252 315 K C -0.776 175.828 176.600 0.006 0.000 0.993 315 K CA -0.965 55.320 56.287 -0.003 0.000 0.847 315 K CB 1.487 33.980 32.500 -0.011 0.000 1.340 315 K HN -0.190 nan 8.250 nan 0.000 0.446 316 D N 1.999 122.406 120.400 0.011 0.000 2.351 316 D HA 0.240 4.879 4.640 -0.001 0.000 0.251 316 D C -0.258 176.053 176.300 0.018 0.000 1.137 316 D CA -0.056 53.956 54.000 0.020 0.000 0.879 316 D CB 1.259 42.073 40.800 0.022 0.000 1.181 316 D HN 0.315 nan 8.370 nan 0.000 0.448 317 V N -0.423 119.508 119.914 0.028 0.000 3.167 317 V HA 0.706 4.825 4.120 -0.001 0.000 0.310 317 V C -1.351 174.772 176.094 0.048 0.000 1.207 317 V CA -1.102 61.214 62.300 0.026 0.000 1.059 317 V CB 2.093 33.924 31.823 0.013 0.000 1.079 317 V HN 0.278 nan 8.190 nan 0.000 0.446 318 L N 1.609 122.860 121.223 0.047 0.000 2.362 318 L HA 0.841 5.181 4.340 -0.001 0.000 0.275 318 L C -0.877 176.038 176.870 0.075 0.000 0.998 318 L CA -0.317 54.565 54.840 0.070 0.000 0.820 318 L CB 1.931 44.023 42.059 0.054 0.000 1.270 318 L HN 0.636 nan 8.230 nan 0.000 0.415 319 V N 6.921 126.908 119.914 0.122 0.000 2.293 319 V HA 0.385 4.504 4.120 -0.001 0.000 0.275 319 V C 0.184 176.363 176.094 0.142 0.000 1.021 319 V CA -0.349 62.022 62.300 0.119 0.000 0.815 319 V CB 0.962 32.863 31.823 0.130 0.000 1.025 319 V HN 0.603 nan 8.190 nan 0.000 0.448 320 I N 6.058 126.673 120.570 0.076 0.000 2.347 320 I HA 0.237 4.407 4.170 -0.001 0.000 0.294 320 I C 0.219 176.343 176.117 0.012 0.000 1.090 320 I CA 0.063 61.391 61.300 0.046 0.000 1.314 320 I CB 0.439 38.452 38.000 0.020 0.000 1.423 320 I HN 0.354 nan 8.210 nan 0.000 0.503 321 L N 6.893 128.104 121.223 -0.020 0.000 2.456 321 L HA 0.203 4.542 4.340 -0.001 0.000 0.257 321 L C 1.633 178.408 176.870 -0.158 0.000 1.162 321 L CA -0.468 54.309 54.840 -0.106 0.000 0.808 321 L CB 0.934 42.859 42.059 -0.223 0.000 1.136 321 L HN 0.656 nan 8.230 nan 0.000 0.466 322 K N 0.098 120.413 120.400 -0.140 0.000 2.296 322 K HA -0.107 4.212 4.320 -0.001 0.000 0.200 322 K C 1.507 178.012 176.600 -0.157 0.000 1.048 322 K CA 0.556 56.775 56.287 -0.114 0.000 0.966 322 K CB 0.011 32.468 32.500 -0.071 0.000 0.754 322 K HN 0.207 nan 8.250 nan 0.000 0.466 323 K N 0.759 120.998 120.400 -0.269 0.000 2.442 323 K HA -0.064 4.255 4.320 -0.001 0.000 0.198 323 K C 1.077 177.515 176.600 -0.270 0.000 1.044 323 K CA 1.324 57.436 56.287 -0.292 0.000 0.948 323 K CB -0.115 32.107 32.500 -0.463 0.000 0.762 323 K HN 0.546 nan 8.250 nan 0.000 0.472 324 G N -0.810 107.822 108.800 -0.280 0.000 2.905 324 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.199 324 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.199 324 G C 0.293 175.141 174.900 -0.087 0.000 1.370 324 G CA -0.161 44.865 45.100 -0.123 0.000 0.966 324 G HN 0.321 nan 8.290 nan 0.000 0.522 325 F N 2.564 122.509 119.950 -0.008 0.000 2.408 325 F HA 0.751 5.277 4.527 -0.001 0.000 0.303 325 F C 0.399 176.183 175.800 -0.026 0.000 1.268 325 F CA -0.264 57.710 58.000 -0.043 0.000 1.218 325 F CB 0.319 39.261 39.000 -0.098 0.000 1.283 325 F HN 0.553 nan 8.300 nan 0.000 0.545 326 E N -0.233 120.117 120.200 0.251 0.000 2.343 326 E HA 0.470 4.819 4.350 -0.001 0.000 0.278 326 E C -2.013 174.667 176.600 0.133 0.000 0.910 326 E CA -0.790 55.721 56.400 0.185 0.000 0.757 326 E CB 1.761 31.530 29.700 0.114 0.000 1.218 326 E HN 0.464 nan 8.360 nan 0.000 0.435 327 F N 0.948 121.003 119.950 0.175 0.000 2.403 327 F HA 0.571 5.098 4.527 -0.001 0.000 0.326 327 F C 0.629 176.489 175.800 0.099 0.000 1.081 327 F CA -0.659 57.431 58.000 0.150 0.000 1.041 327 F CB 1.658 40.739 39.000 0.135 0.000 1.234 327 F HN 0.344 nan 8.300 nan 0.000 0.503 328 R N 0.482 121.156 120.500 0.291 0.000 2.651 328 R HA 0.736 5.075 4.340 -0.001 0.000 0.278 328 R C -0.872 175.526 176.300 0.163 0.000 1.010 328 R CA -0.534 55.670 56.100 0.174 0.000 0.896 328 R CB 2.030 32.397 30.300 0.111 0.000 1.211 328 R HN 0.918 nan 8.270 nan 0.000 0.456 329 G N 2.083 110.952 108.800 0.115 0.000 2.315 329 G HA2 0.117 4.076 3.960 -0.001 0.000 0.294 329 G HA3 0.117 4.076 3.960 -0.001 0.000 0.294 329 G C -1.927 173.010 174.900 0.063 0.000 1.300 329 G CA -1.031 44.126 45.100 0.095 0.000 0.843 329 G HN 0.537 nan 8.290 nan 0.000 0.527 330 R N -0.058 120.473 120.500 0.052 0.000 2.221 330 R HA 0.540 4.880 4.340 -0.001 0.000 0.327 330 R C -0.488 175.830 176.300 0.031 0.000 1.033 330 R CA -0.659 55.462 56.100 0.035 0.000 0.887 330 R CB 0.793 31.111 30.300 0.030 0.000 1.057 330 R HN 0.474 nan 8.270 nan 0.000 0.455 331 L N 7.509 128.746 121.223 0.023 0.000 2.361 331 L HA 0.174 4.513 4.340 -0.001 0.000 0.278 331 L C 0.422 177.311 176.870 0.031 0.000 1.113 331 L CA 0.509 55.365 54.840 0.027 0.000 0.849 331 L CB 0.805 42.872 42.059 0.014 0.000 1.155 331 L HN 0.814 nan 8.230 nan 0.000 0.452 332 I N 1.885 122.478 120.570 0.039 0.000 4.050 332 I HA 0.701 4.871 4.170 -0.001 0.000 0.327 332 I C 0.433 176.574 176.117 0.041 0.000 1.473 332 I CA -0.049 61.270 61.300 0.032 0.000 1.124 332 I CB 0.163 38.174 38.000 0.019 0.000 1.129 332 I HN 0.614 nan 8.210 nan 0.000 0.428 333 G N 1.186 110.038 108.800 0.087 0.000 2.355 333 G HA2 0.489 4.448 3.960 -0.001 0.000 0.296 333 G HA3 0.489 4.448 3.960 -0.001 0.000 0.296 333 G C -1.795 173.214 174.900 0.182 0.000 1.507 333 G CA -0.295 44.849 45.100 0.074 0.000 0.823 333 G HN 0.436 nan 8.290 nan 0.000 0.569 334 Y N -1.083 119.219 120.300 0.002 0.000 2.814 334 Y HA 0.763 5.312 4.550 -0.001 0.000 0.348 334 Y C -1.467 174.445 175.900 0.020 0.000 1.245 334 Y CA -0.729 57.377 58.100 0.009 0.000 1.086 334 Y CB 0.985 39.452 38.460 0.010 0.000 1.373 334 Y HN 0.987 nan 8.280 nan 0.000 0.451 335 D N -0.229 120.220 120.400 0.083 0.000 2.664 335 D HA 0.273 4.912 4.640 -0.001 0.000 0.292 335 D C -0.218 176.145 176.300 0.105 0.000 1.214 335 D CA -0.696 53.293 54.000 -0.018 0.000 0.932 335 D CB 1.173 41.971 40.800 -0.004 0.000 1.420 335 D HN 0.800 nan 8.370 nan 0.000 0.471 336 I N -0.125 120.412 120.570 -0.056 0.000 2.916 336 I HA -0.183 3.986 4.170 -0.001 0.000 0.267 336 I C 0.990 177.035 176.117 -0.119 0.000 1.263 336 I CA 0.794 62.040 61.300 -0.090 0.000 1.471 336 I CB -0.054 37.838 38.000 -0.179 0.000 1.089 336 I HN 0.335 nan 8.210 nan 0.000 0.468 337 H N 0.429 119.526 119.070 0.045 0.000 2.548 337 H HA 0.149 4.704 4.556 -0.001 0.000 0.268 337 H C 1.249 176.598 175.328 0.034 0.000 0.975 337 H CA 0.551 56.616 56.048 0.028 0.000 1.195 337 H CB 0.427 30.197 29.762 0.013 0.000 1.397 337 H HN 0.299 nan 8.280 nan 0.000 0.572 338 L N 0.518 121.836 121.223 0.159 0.000 4.456 338 L HA -0.193 4.146 4.340 -0.001 0.000 0.394 338 L C -0.471 176.463 176.870 0.107 0.000 1.078 338 L CA -0.091 54.820 54.840 0.119 0.000 1.085 338 L CB -1.207 40.894 42.059 0.071 0.000 2.131 338 L HN 0.284 nan 8.230 nan 0.000 0.635 339 N N 1.015 119.793 118.700 0.131 0.000 2.513 339 N HA 0.489 5.228 4.740 -0.001 0.000 0.268 339 N C 0.107 175.669 175.510 0.088 0.000 1.180 339 N CA 0.360 53.455 53.050 0.075 0.000 0.948 339 N CB 1.790 40.319 38.487 0.070 0.000 1.083 339 N HN 0.214 nan 8.380 nan 0.000 0.455 340 V N -0.790 119.145 119.914 0.035 0.000 3.001 340 V HA 0.738 4.857 4.120 -0.001 0.000 0.314 340 V C -0.350 175.741 176.094 -0.004 0.000 1.099 340 V CA -0.826 61.505 62.300 0.052 0.000 0.989 340 V CB 1.971 33.813 31.823 0.033 0.000 1.040 340 V HN 0.213 nan 8.190 nan 0.000 0.434 341 V N 3.824 123.748 119.914 0.017 0.000 2.531 341 V HA 0.592 4.711 4.120 -0.001 0.000 0.301 341 V C -0.365 175.727 176.094 -0.002 0.000 1.034 341 V CA -0.392 61.899 62.300 -0.014 0.000 0.865 341 V CB 1.422 33.242 31.823 -0.005 0.000 0.995 341 V HN 0.842 nan 8.190 nan 0.000 0.424 342 L N 3.621 124.833 121.223 -0.018 0.000 2.362 342 L HA 0.931 5.270 4.340 -0.001 0.000 0.271 342 L C 0.079 176.970 176.870 0.034 0.000 1.002 342 L CA -0.709 54.140 54.840 0.016 0.000 0.818 342 L CB 2.101 44.177 42.059 0.028 0.000 1.298 342 L HN 0.733 nan 8.230 nan 0.000 0.420 343 A N 0.919 123.767 122.820 0.047 0.000 2.337 343 A HA 0.592 4.911 4.320 -0.001 0.000 0.329 343 A C -0.584 177.043 177.584 0.071 0.000 1.146 343 A CA -0.385 51.685 52.037 0.055 0.000 0.800 343 A CB 0.702 19.724 19.000 0.038 0.000 1.220 343 A HN 0.866 nan 8.150 nan 0.000 0.472 344 D N -0.386 120.064 120.400 0.084 0.000 2.746 344 D HA -0.139 4.500 4.640 -0.001 0.000 0.241 344 D C 0.241 176.606 176.300 0.108 0.000 1.140 344 D CA 1.507 55.556 54.000 0.081 0.000 0.707 344 D CB -1.291 39.541 40.800 0.053 0.000 1.034 344 D HN 1.030 nan 8.370 nan 0.000 0.423 345 A N 0.793 123.717 122.820 0.173 0.000 2.282 345 A HA 0.654 4.973 4.320 -0.001 0.000 0.319 345 A C 0.333 178.077 177.584 0.266 0.000 1.121 345 A CA -0.460 51.722 52.037 0.242 0.000 0.836 345 A CB 1.361 20.548 19.000 0.312 0.000 1.146 345 A HN 0.146 nan 8.150 nan 0.000 0.494 346 E N 0.924 121.273 120.200 0.248 0.000 2.248 346 E HA 0.360 4.709 4.350 -0.001 0.000 0.267 346 E C -1.145 175.518 176.600 0.106 0.000 0.877 346 E CA -0.506 55.975 56.400 0.136 0.000 0.759 346 E CB 2.260 31.991 29.700 0.052 0.000 1.182 346 E HN 0.697 nan 8.360 nan 0.000 0.418 347 M N 4.421 123.997 119.600 -0.039 0.000 2.084 347 M HA 0.341 4.821 4.480 -0.001 0.000 0.351 347 M C -1.288 174.880 176.300 -0.220 0.000 1.240 347 M CA -0.270 54.829 55.300 -0.336 0.000 1.083 347 M CB 0.281 32.633 32.600 -0.413 0.000 1.593 347 M HN 0.523 nan 8.290 nan 0.000 0.463 348 I N 5.152 125.626 120.570 -0.160 0.000 2.312 348 I HA 0.251 4.420 4.170 -0.001 0.000 0.290 348 I C -0.235 175.860 176.117 -0.038 0.000 1.008 348 I CA -0.559 60.700 61.300 -0.068 0.000 1.226 348 I CB 1.328 39.324 38.000 -0.006 0.000 1.371 348 I HN 0.578 nan 8.210 nan 0.000 0.468 349 Q N 6.181 125.947 119.800 -0.056 0.000 2.357 349 Q HA 0.166 4.505 4.340 -0.001 0.000 0.266 349 Q C -0.725 175.274 176.000 -0.001 0.000 1.021 349 Q CA -0.211 55.581 55.803 -0.019 0.000 0.784 349 Q CB 1.255 29.939 28.738 -0.091 0.000 1.243 349 Q HN 0.585 nan 8.270 nan 0.000 0.465 350 D N 3.264 123.680 120.400 0.027 0.000 2.723 350 D HA -0.220 4.419 4.640 -0.001 0.000 0.236 350 D C 0.715 177.019 176.300 0.007 0.000 1.138 350 D CA 1.530 55.540 54.000 0.018 0.000 0.676 350 D CB -0.963 39.845 40.800 0.012 0.000 1.069 350 D HN 1.028 nan 8.370 nan 0.000 0.430 351 G N -0.971 107.834 108.800 0.007 0.000 2.199 351 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.254 351 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.254 351 G C -0.020 174.876 174.900 -0.007 0.000 0.982 351 G CA 0.468 45.569 45.100 0.002 0.000 0.632 351 G HN 0.375 nan 8.290 nan 0.000 0.529 352 E N 0.064 120.253 120.200 -0.017 0.000 2.222 352 E HA 0.529 4.879 4.350 -0.001 0.000 0.267 352 E C 0.135 176.707 176.600 -0.046 0.000 0.884 352 E CA -0.843 55.541 56.400 -0.028 0.000 0.764 352 E CB 2.226 31.909 29.700 -0.029 0.000 1.169 352 E HN 0.177 nan 8.360 nan 0.000 0.413 353 V N 3.074 122.960 119.914 -0.046 0.000 2.425 353 V HA -0.040 4.079 4.120 -0.001 0.000 0.276 353 V C 1.441 177.483 176.094 -0.088 0.000 1.017 353 V CA 0.239 62.500 62.300 -0.065 0.000 1.062 353 V CB 0.111 31.903 31.823 -0.052 0.000 0.997 353 V HN 0.602 nan 8.190 nan 0.000 0.476 354 V N 1.885 121.726 119.914 -0.122 0.000 3.660 354 V HA 0.467 4.586 4.120 -0.001 0.000 0.276 354 V C 0.428 176.423 176.094 -0.164 0.000 1.317 354 V CA 0.410 62.627 62.300 -0.138 0.000 1.097 354 V CB -0.470 31.254 31.823 -0.166 0.000 0.863 354 V HN 0.788 nan 8.190 nan 0.000 0.438 355 K N -0.134 120.150 120.400 -0.193 0.000 2.703 355 K HA 0.556 4.875 4.320 -0.001 0.000 0.285 355 K C -1.443 174.936 176.600 -0.369 0.000 1.014 355 K CA -0.643 55.467 56.287 -0.294 0.000 0.858 355 K CB 1.943 34.237 32.500 -0.343 0.000 1.467 355 K HN 0.217 nan 8.250 nan 0.000 0.383 356 R N 1.583 121.770 120.500 -0.522 0.000 2.750 356 R HA 0.485 4.824 4.340 -0.001 0.000 0.281 356 R C -1.461 174.464 176.300 -0.625 0.000 0.972 356 R CA -0.893 54.966 56.100 -0.401 0.000 0.912 356 R CB 1.674 31.867 30.300 -0.177 0.000 1.187 356 R HN 0.486 nan 8.270 nan 0.000 0.464 357 Y N -1.039 119.302 120.300 0.068 0.000 2.354 357 Y HA 0.231 4.781 4.550 -0.001 0.000 0.330 357 Y C 1.179 177.108 175.900 0.049 0.000 1.011 357 Y CA -0.814 57.326 58.100 0.066 0.000 1.099 357 Y CB 2.188 40.708 38.460 0.101 0.000 1.179 357 Y HN 0.893 nan 8.280 nan 0.000 0.442 358 G N 2.135 111.036 108.800 0.168 0.000 2.442 358 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.219 358 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.219 358 G C 0.185 175.148 174.900 0.104 0.000 1.141 358 G CA 0.864 46.026 45.100 0.104 0.000 0.763 358 G HN 0.437 nan 8.290 nan 0.000 0.554 359 K N -1.019 119.453 120.400 0.120 0.000 2.570 359 K HA 0.537 4.856 4.320 -0.001 0.000 0.256 359 K C -2.203 174.418 176.600 0.034 0.000 0.939 359 K CA -0.731 55.596 56.287 0.068 0.000 0.833 359 K CB 1.780 34.303 32.500 0.039 0.000 1.318 359 K HN 0.057 nan 8.250 nan 0.000 0.433 360 I N 3.581 124.132 120.570 -0.032 0.000 2.656 360 I HA 0.412 4.581 4.170 -0.001 0.000 0.292 360 I C -1.483 174.534 176.117 -0.167 0.000 1.144 360 I CA -0.942 60.266 61.300 -0.152 0.000 1.038 360 I CB 2.062 39.862 38.000 -0.332 0.000 1.244 360 I HN 0.331 nan 8.210 nan 0.000 0.420 361 V N 8.005 127.819 119.914 -0.165 0.000 2.350 361 V HA 0.431 4.550 4.120 -0.001 0.000 0.276 361 V C 0.050 176.034 176.094 -0.182 0.000 1.028 361 V CA -0.351 61.868 62.300 -0.134 0.000 0.860 361 V CB 1.219 32.991 31.823 -0.085 0.000 0.990 361 V HN 0.433 nan 8.190 nan 0.000 0.453 362 I N 4.999 125.456 120.570 -0.188 0.000 2.330 362 I HA 0.424 4.593 4.170 -0.001 0.000 0.289 362 I C 0.730 176.781 176.117 -0.109 0.000 1.001 362 I CA -0.595 60.580 61.300 -0.207 0.000 1.193 362 I CB 1.085 38.905 38.000 -0.299 0.000 1.345 362 I HN 0.462 nan 8.210 nan 0.000 0.461 363 R N 4.208 124.655 120.500 -0.088 0.000 2.483 363 R HA -0.021 4.318 4.340 -0.001 0.000 0.329 363 R C 1.362 177.639 176.300 -0.037 0.000 0.961 363 R CA 0.176 56.243 56.100 -0.056 0.000 1.041 363 R CB 0.509 30.777 30.300 -0.053 0.000 0.930 363 R HN 0.963 nan 8.270 nan 0.000 0.413 364 G N 2.544 111.338 108.800 -0.009 0.000 2.564 364 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 364 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 364 G C 0.989 175.892 174.900 0.005 0.000 1.120 364 G CA 0.444 45.551 45.100 0.011 0.000 0.752 364 G HN 0.593 nan 8.290 nan 0.000 0.558 365 D N 0.650 121.044 120.400 -0.009 0.000 2.224 365 D HA -0.049 4.591 4.640 -0.001 0.000 0.205 365 D C 1.954 178.244 176.300 -0.017 0.000 0.965 365 D CA 0.567 54.560 54.000 -0.012 0.000 0.852 365 D CB -0.151 40.636 40.800 -0.023 0.000 0.947 365 D HN 0.285 nan 8.370 nan 0.000 0.494 366 N N -0.347 118.340 118.700 -0.022 0.000 2.280 366 N HA 0.011 4.750 4.740 -0.001 0.000 0.192 366 N C -0.116 175.373 175.510 -0.036 0.000 1.109 366 N CA -0.030 53.001 53.050 -0.031 0.000 0.855 366 N CB 1.531 40.003 38.487 -0.025 0.000 0.974 366 N HN 0.037 nan 8.380 nan 0.000 0.482 367 V N 1.837 121.738 119.914 -0.022 0.000 2.614 367 V HA 0.045 4.165 4.120 -0.001 0.000 0.291 367 V C 1.345 177.429 176.094 -0.017 0.000 1.049 367 V CA -0.003 62.289 62.300 -0.015 0.000 1.038 367 V CB 1.886 33.706 31.823 -0.005 0.000 0.980 367 V HN 0.090 nan 8.190 nan 0.000 0.481 368 L N 4.454 125.666 121.223 -0.017 0.000 2.349 368 L HA 0.702 5.041 4.340 -0.001 0.000 0.200 368 L C 0.681 177.546 176.870 -0.008 0.000 1.064 368 L CA 1.329 56.159 54.840 -0.017 0.000 0.821 368 L CB 0.323 42.366 42.059 -0.025 0.000 1.027 368 L HN 0.788 nan 8.230 nan 0.000 0.476 369 A N -0.983 121.836 122.820 -0.002 0.000 2.586 369 A HA 0.659 4.978 4.320 -0.001 0.000 0.290 369 A C -1.662 175.926 177.584 0.007 0.000 1.086 369 A CA -0.460 51.577 52.037 0.000 0.000 0.665 369 A CB 0.859 19.859 19.000 -0.000 0.000 1.279 369 A HN 0.002 nan 8.150 nan 0.000 0.423 370 I N 0.481 121.052 120.570 0.002 0.000 2.619 370 I HA 0.582 4.752 4.170 -0.001 0.000 0.292 370 I C -0.300 175.816 176.117 -0.001 0.000 1.100 370 I CA -0.423 60.880 61.300 0.004 0.000 1.043 370 I CB 2.397 40.391 38.000 -0.010 0.000 1.239 370 I HN 0.530 nan 8.210 nan 0.000 0.420 371 S N 6.398 122.102 115.700 0.007 0.000 2.594 371 S HA 0.596 5.065 4.470 -0.001 0.000 0.296 371 S C -2.776 171.826 174.600 0.004 0.000 1.124 371 S CA -1.448 56.754 58.200 0.003 0.000 1.011 371 S CB 1.685 64.890 63.200 0.009 0.000 1.016 371 S HN 0.173 nan 8.310 nan 0.000 0.485 372 P HA 0.189 nan 4.420 nan 0.000 0.270 372 P C 0.103 177.405 177.300 0.003 0.000 1.242 372 P CA 0.040 63.137 63.100 -0.004 0.000 0.768 372 P CB 0.473 32.165 31.700 -0.013 0.000 0.820 373 T N 0.000 114.559 114.554 0.009 0.000 0.000 373 T HA 0.000 4.349 4.350 -0.001 0.000 0.000 373 T CA 0.000 62.107 62.100 0.012 0.000 0.000 373 T CB 0.000 68.878 68.868 0.016 0.000 0.000 373 T HN 0.000 nan 8.240 nan 0.000 0.000