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 2bv2_1_B DATA FIRST_RESID 1 DATA SEQUENCE GKIILFEDVE FGGKKLELET SVSDLNVHGF NDIVSSIIVE SGTWFVFDDE DATA SEQUENCE GFSGPSYKLT PGKYPNPGSW GGNDDELSSV KQQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 175.149 174.900 0.415 0.000 0.946 1 G CA 0.000 45.225 45.100 0.208 0.000 0.502 2 K N -0.307 120.379 120.400 0.477 0.000 2.565 2 K HA 0.661 4.981 4.320 -0.001 0.000 0.251 2 K C -1.876 174.654 176.600 -0.117 0.000 0.956 2 K CA -0.703 55.691 56.287 0.177 0.000 0.809 2 K CB 2.145 34.682 32.500 0.060 0.000 1.267 2 K HN 0.609 nan 8.250 nan 0.000 0.438 3 I N 5.442 125.680 120.570 -0.553 0.000 2.689 3 I HA 0.523 4.692 4.170 -0.001 0.000 0.299 3 I C -1.469 174.326 176.117 -0.536 0.000 1.059 3 I CA -1.173 59.650 61.300 -0.795 0.000 1.055 3 I CB 1.597 38.620 38.000 -1.629 0.000 1.243 3 I HN 0.642 nan 8.210 nan 0.000 0.425 4 I N 7.468 127.798 120.570 -0.399 0.000 2.447 4 I HA 0.383 4.553 4.170 -0.001 0.000 0.287 4 I C -1.000 174.868 176.117 -0.415 0.000 1.023 4 I CA -0.569 60.478 61.300 -0.422 0.000 1.083 4 I CB 1.781 39.590 38.000 -0.317 0.000 1.245 4 I HN 0.323 nan 8.210 nan 0.000 0.434 5 L N 5.858 126.754 121.223 -0.545 0.000 2.317 5 L HA 0.618 4.957 4.340 -0.001 0.000 0.281 5 L C -1.018 175.652 176.870 -0.332 0.000 1.024 5 L CA -0.499 54.158 54.840 -0.305 0.000 0.810 5 L CB 1.276 43.178 42.059 -0.261 0.000 1.240 5 L HN 0.386 nan 8.230 nan 0.000 0.427 6 F N -0.022 120.077 119.950 0.248 0.000 2.546 6 F HA 0.267 4.793 4.527 -0.001 0.000 0.320 6 F C 1.225 177.182 175.800 0.261 0.000 1.076 6 F CA -0.659 57.516 58.000 0.292 0.000 0.928 6 F CB 1.854 40.999 39.000 0.241 0.000 1.189 6 F HN 0.575 nan 8.300 nan 0.000 0.465 7 E N 0.535 120.952 120.200 0.362 0.000 2.072 7 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 7 E C -0.386 176.288 176.600 0.122 0.000 0.985 7 E CA 1.157 57.626 56.400 0.116 0.000 0.801 7 E CB 0.207 29.909 29.700 0.004 0.000 0.750 7 E HN 0.565 nan 8.360 nan 0.000 0.452 8 D N 0.305 120.794 120.400 0.148 0.000 2.326 8 D HA 0.175 4.814 4.640 -0.001 0.000 0.248 8 D C -0.166 176.141 176.300 0.013 0.000 1.001 8 D CA -0.367 53.669 54.000 0.060 0.000 0.961 8 D CB 1.912 42.728 40.800 0.027 0.000 1.183 8 D HN 0.051 nan 8.370 nan 0.000 0.502 9 V N -1.111 118.767 119.914 -0.060 0.000 3.287 9 V HA 0.114 4.234 4.120 -0.001 0.000 0.306 9 V C 0.651 176.547 176.094 -0.330 0.000 1.103 9 V CA -0.445 61.753 62.300 -0.169 0.000 1.159 9 V CB 0.172 31.901 31.823 -0.157 0.000 1.036 9 V HN 0.653 nan 8.190 nan 0.000 0.487 10 E N 1.524 121.346 120.200 -0.630 0.000 2.586 10 E HA -0.293 4.056 4.350 -0.001 0.000 0.259 10 E C 0.055 176.138 176.600 -0.860 0.000 1.107 10 E CA 1.204 57.070 56.400 -0.890 0.000 0.754 10 E CB -1.628 27.840 29.700 -0.387 0.000 1.335 10 E HN 1.237 nan 8.360 nan 0.000 0.411 11 F N -3.277 116.416 119.950 -0.429 0.000 3.043 11 F HA -0.214 4.313 4.527 0.001 0.000 0.290 11 F C 1.165 176.597 175.800 -0.614 0.000 0.844 11 F CA 0.988 58.303 58.000 -1.143 0.000 1.184 11 F CB -1.890 36.410 39.000 -1.166 0.000 1.246 11 F HN 0.232 nan 8.300 nan 0.000 0.536 12 G N -0.713 108.008 108.800 -0.132 0.000 2.521 12 G HA2 0.770 4.730 3.960 -0.001 0.000 0.323 12 G HA3 0.770 4.730 3.960 -0.001 0.000 0.323 12 G C 0.584 175.592 174.900 0.181 0.000 1.211 12 G CA 0.308 45.433 45.100 0.042 0.000 0.979 12 G HN 1.328 nan 8.290 nan 0.000 0.490 13 G N -0.665 108.225 108.800 0.150 0.000 2.598 13 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.244 13 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.244 13 G C 0.283 175.317 174.900 0.223 0.000 1.302 13 G CA 0.291 45.481 45.100 0.151 0.000 0.903 13 G HN 0.775 nan 8.290 nan 0.000 0.575 14 K N 0.857 121.367 120.400 0.183 0.000 2.382 14 K HA 0.385 4.705 4.320 -0.001 0.000 0.275 14 K C 0.708 177.523 176.600 0.359 0.000 1.009 14 K CA 0.555 56.977 56.287 0.225 0.000 0.970 14 K CB 0.242 32.833 32.500 0.151 0.000 0.934 14 K HN 0.778 nan 8.250 nan 0.000 0.479 15 K N 3.400 123.936 120.400 0.227 0.000 2.340 15 K HA 0.515 4.834 4.320 -0.001 0.000 0.244 15 K C -1.756 174.683 176.600 -0.268 0.000 0.973 15 K CA -1.002 55.225 56.287 -0.099 0.000 0.828 15 K CB 1.404 33.688 32.500 -0.361 0.000 1.226 15 K HN 0.361 nan 8.250 nan 0.000 0.437 16 L N 1.507 122.335 121.223 -0.658 0.000 2.482 16 L HA 0.373 4.713 4.340 -0.001 0.000 0.269 16 L C -1.424 175.074 176.870 -0.620 0.000 0.967 16 L CA -0.083 54.302 54.840 -0.759 0.000 0.851 16 L CB 2.018 43.221 42.059 -1.426 0.000 1.242 16 L HN 0.789 nan 8.230 nan 0.000 0.404 17 E N 5.521 125.458 120.200 -0.439 0.000 2.231 17 E HA 0.641 4.990 4.350 -0.001 0.000 0.277 17 E C -1.269 175.126 176.600 -0.342 0.000 0.999 17 E CA -0.630 55.553 56.400 -0.363 0.000 0.827 17 E CB 2.054 31.611 29.700 -0.239 0.000 1.101 17 E HN 0.503 nan 8.360 nan 0.000 0.393 18 L N 1.694 122.718 121.223 -0.332 0.000 2.422 18 L HA 0.336 4.676 4.340 -0.001 0.000 0.264 18 L C 0.258 177.085 176.870 -0.072 0.000 0.984 18 L CA -0.377 54.321 54.840 -0.237 0.000 0.819 18 L CB 2.032 43.909 42.059 -0.302 0.000 1.330 18 L HN 0.596 nan 8.230 nan 0.000 0.410 19 E N 0.630 120.886 120.200 0.092 0.000 2.714 19 E HA 0.135 4.484 4.350 -0.001 0.000 0.219 19 E C -0.514 176.258 176.600 0.286 0.000 0.979 19 E CA -0.006 56.539 56.400 0.241 0.000 1.092 19 E CB 1.396 31.165 29.700 0.115 0.000 1.049 19 E HN 0.729 nan 8.360 nan 0.000 0.487 20 T N -2.739 112.007 114.554 0.320 0.000 2.864 20 T HA 0.419 4.769 4.350 -0.001 0.000 0.299 20 T C 0.069 174.968 174.700 0.332 0.000 1.166 20 T CA -0.819 61.418 62.100 0.227 0.000 1.007 20 T CB 1.792 70.741 68.868 0.135 0.000 1.219 20 T HN -0.182 nan 8.240 nan 0.000 0.506 21 S N 0.439 116.270 115.700 0.218 0.000 2.568 21 S HA 0.465 4.934 4.470 -0.001 0.000 0.282 21 S C -0.230 174.567 174.600 0.328 0.000 1.338 21 S CA -0.603 57.770 58.200 0.289 0.000 1.045 21 S CB 0.352 63.624 63.200 0.120 0.000 0.873 21 S HN 0.683 nan 8.310 nan 0.000 0.516 22 V N 2.598 122.754 119.914 0.404 0.000 2.488 22 V HA 0.235 4.355 4.120 -0.001 0.000 0.293 22 V C 0.839 177.079 176.094 0.243 0.000 1.027 22 V CA -0.532 61.945 62.300 0.294 0.000 0.862 22 V CB 1.564 33.525 31.823 0.230 0.000 1.008 22 V HN 0.955 nan 8.190 nan 0.000 0.428 23 S N 2.687 118.417 115.700 0.050 0.000 2.423 23 S HA -0.058 4.411 4.470 -0.001 0.000 0.231 23 S C 0.572 175.006 174.600 -0.276 0.000 1.014 23 S CA 1.446 59.382 58.200 -0.439 0.000 0.965 23 S CB -0.035 62.923 63.200 -0.403 0.000 0.785 23 S HN 0.884 nan 8.310 nan 0.000 0.495 24 D N -0.071 120.285 120.400 -0.073 0.000 2.375 24 D HA 0.219 4.858 4.640 -0.001 0.000 0.241 24 D C 0.503 176.838 176.300 0.059 0.000 1.361 24 D CA -0.315 53.667 54.000 -0.030 0.000 0.995 24 D CB 0.407 41.177 40.800 -0.050 0.000 1.312 24 D HN 0.122 nan 8.370 nan 0.000 0.576 25 L N 2.584 123.868 121.223 0.101 0.000 2.450 25 L HA -0.061 4.278 4.340 -0.001 0.000 0.224 25 L C 1.895 178.869 176.870 0.173 0.000 1.149 25 L CA 0.372 55.318 54.840 0.177 0.000 0.816 25 L CB -0.201 41.972 42.059 0.191 0.000 0.932 25 L HN 0.417 nan 8.230 nan 0.000 0.449 26 N N 0.178 118.935 118.700 0.096 0.000 2.272 26 N HA -0.155 4.584 4.740 -0.001 0.000 0.185 26 N C 1.938 177.470 175.510 0.038 0.000 1.014 26 N CA 1.786 54.875 53.050 0.066 0.000 0.870 26 N CB -0.116 38.388 38.487 0.027 0.000 0.975 26 N HN 0.403 nan 8.380 nan 0.000 0.433 27 V N -1.229 118.680 119.914 -0.008 0.000 2.759 27 V HA -0.105 4.015 4.120 -0.001 0.000 0.256 27 V C 1.325 177.266 176.094 -0.254 0.000 1.080 27 V CA 1.524 63.741 62.300 -0.138 0.000 1.101 27 V CB -0.634 31.064 31.823 -0.208 0.000 0.698 27 V HN 0.310 nan 8.190 nan 0.000 0.477 28 H N 0.647 119.759 119.070 0.070 0.000 2.594 28 H HA 0.385 4.941 4.556 -0.001 0.000 0.279 28 H C 1.902 177.352 175.328 0.203 0.000 1.042 28 H CA 0.472 56.575 56.048 0.092 0.000 1.177 28 H CB 0.587 30.365 29.762 0.026 0.000 1.524 28 H HN 0.629 nan 8.280 nan 0.000 0.537 29 G N 1.144 110.084 108.800 0.233 0.000 2.198 29 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 29 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 29 G C 0.281 175.302 174.900 0.202 0.000 1.025 29 G CA 0.261 45.471 45.100 0.184 0.000 0.769 29 G HN 0.463 nan 8.290 nan 0.000 0.507 30 F N 0.061 120.051 119.950 0.068 0.000 2.735 30 F HA 0.345 4.872 4.527 -0.000 0.000 0.308 30 F C 1.089 176.920 175.800 0.051 0.000 1.112 30 F CA -0.715 57.316 58.000 0.051 0.000 1.235 30 F CB 0.483 39.504 39.000 0.035 0.000 1.027 30 F HN 0.160 nan 8.300 nan 0.000 0.528 31 N N 1.170 119.957 118.700 0.145 0.000 2.497 31 N HA 0.029 4.769 4.740 -0.001 0.000 0.268 31 N C -0.262 175.282 175.510 0.058 0.000 1.171 31 N CA 0.683 53.794 53.050 0.103 0.000 0.948 31 N CB 0.226 38.758 38.487 0.075 0.000 1.069 31 N HN 0.085 nan 8.380 nan 0.000 0.460 32 D N 1.781 122.228 120.400 0.079 0.000 2.708 32 D HA -0.209 4.430 4.640 -0.001 0.000 0.236 32 D C 0.581 176.899 176.300 0.029 0.000 1.146 32 D CA 1.209 55.248 54.000 0.065 0.000 0.662 32 D CB -1.193 39.638 40.800 0.052 0.000 1.059 32 D HN 0.699 nan 8.370 nan 0.000 0.428 33 I N -5.512 115.067 120.570 0.015 0.000 4.655 33 I HA 0.140 4.310 4.170 -0.001 0.000 0.333 33 I C 0.304 176.439 176.117 0.031 0.000 1.312 33 I CA -0.430 60.847 61.300 -0.038 0.000 1.270 33 I CB 0.644 38.525 38.000 -0.198 0.000 1.318 33 I HN -0.190 nan 8.210 nan 0.000 0.456 34 V N 2.465 122.457 119.914 0.130 0.000 2.572 34 V HA 0.154 4.273 4.120 -0.001 0.000 0.291 34 V C 0.956 177.216 176.094 0.278 0.000 1.039 34 V CA 0.717 63.154 62.300 0.228 0.000 1.055 34 V CB 1.050 33.013 31.823 0.233 0.000 0.969 34 V HN 0.472 nan 8.190 nan 0.000 0.482 35 S N 1.739 117.614 115.700 0.291 0.000 2.649 35 S HA 0.207 4.677 4.470 -0.001 0.000 0.246 35 S C 0.338 175.123 174.600 0.309 0.000 1.057 35 S CA 0.189 58.539 58.200 0.250 0.000 1.051 35 S CB 0.615 63.875 63.200 0.100 0.000 1.018 35 S HN 0.911 nan 8.310 nan 0.000 0.569 36 S N 0.690 116.635 115.700 0.409 0.000 2.596 36 S HA 0.814 5.284 4.470 -0.001 0.000 0.270 36 S C -1.383 173.578 174.600 0.602 0.000 1.155 36 S CA -0.853 57.628 58.200 0.469 0.000 0.827 36 S CB 1.485 64.695 63.200 0.016 0.000 1.130 36 S HN 0.168 nan 8.310 nan 0.000 0.467 37 I N 0.786 121.751 120.570 0.658 0.000 2.752 37 I HA 0.482 4.651 4.170 -0.001 0.000 0.295 37 I C -1.393 175.073 176.117 0.580 0.000 1.219 37 I CA -0.843 60.728 61.300 0.452 0.000 1.030 37 I CB 2.165 40.149 38.000 -0.027 0.000 1.259 37 I HN 0.623 nan 8.210 nan 0.000 0.423 38 I N 5.393 126.176 120.570 0.356 0.000 2.436 38 I HA 0.381 4.550 4.170 -0.001 0.000 0.289 38 I C -0.659 175.482 176.117 0.041 0.000 1.010 38 I CA -0.950 60.449 61.300 0.165 0.000 1.098 38 I CB 2.191 40.184 38.000 -0.010 0.000 1.266 38 I HN 0.128 nan 8.210 nan 0.000 0.434 39 V N 6.632 126.610 119.914 0.106 0.000 2.383 39 V HA 0.199 4.318 4.120 -0.001 0.000 0.275 39 V C 0.875 176.996 176.094 0.044 0.000 1.036 39 V CA -0.177 62.138 62.300 0.024 0.000 0.889 39 V CB 1.247 33.159 31.823 0.148 0.000 0.985 39 V HN 0.796 nan 8.190 nan 0.000 0.459 40 E N 2.440 122.650 120.200 0.017 0.000 2.216 40 E HA 0.097 4.446 4.350 -0.001 0.000 0.192 40 E C 0.473 177.113 176.600 0.067 0.000 0.973 40 E CA 0.700 57.115 56.400 0.025 0.000 0.851 40 E CB 0.766 30.466 29.700 -0.000 0.000 0.804 40 E HN 0.795 nan 8.360 nan 0.000 0.477 41 S N -1.127 114.654 115.700 0.135 0.000 2.543 41 S HA 0.577 5.046 4.470 -0.001 0.000 0.274 41 S C -0.118 174.623 174.600 0.235 0.000 1.149 41 S CA -0.416 57.868 58.200 0.141 0.000 0.866 41 S CB 1.884 65.141 63.200 0.096 0.000 1.111 41 S HN 0.327 nan 8.310 nan 0.000 0.457 42 G N 1.033 109.906 108.800 0.122 0.000 2.781 42 G HA2 0.119 4.079 3.960 -0.001 0.000 0.683 42 G HA3 0.119 4.079 3.960 -0.001 0.000 0.683 42 G C -0.483 174.438 174.900 0.035 0.000 1.390 42 G CA -0.431 44.680 45.100 0.018 0.000 0.850 42 G HN 1.347 nan 8.290 nan 0.000 0.557 43 T N 0.773 115.244 114.554 -0.138 0.000 2.799 43 T HA 0.583 4.932 4.350 -0.001 0.000 0.286 43 T C -0.578 173.918 174.700 -0.341 0.000 0.973 43 T CA 0.297 62.305 62.100 -0.153 0.000 1.035 43 T CB 0.833 69.599 68.868 -0.170 0.000 0.932 43 T HN 0.525 nan 8.240 nan 0.000 0.469 44 W N 2.204 123.338 121.300 -0.277 0.000 2.785 44 W HA 0.622 5.282 4.660 -0.001 0.000 0.333 44 W C -1.098 175.149 176.519 -0.453 0.000 1.062 44 W CA -1.028 56.179 57.345 -0.230 0.000 1.233 44 W CB 1.058 30.422 29.460 -0.161 0.000 1.413 44 W HN 0.511 nan 8.180 nan 0.000 0.489 45 F N 3.157 123.177 119.950 0.117 0.000 2.420 45 F HA 0.571 5.097 4.527 -0.001 0.000 0.342 45 F C 0.419 176.177 175.800 -0.070 0.000 1.113 45 F CA -1.184 56.768 58.000 -0.080 0.000 1.059 45 F CB 1.039 39.955 39.000 -0.140 0.000 1.128 45 F HN 0.054 nan 8.300 nan 0.000 0.475 46 V N 0.825 120.664 119.914 -0.126 0.000 2.628 46 V HA 0.703 4.823 4.120 -0.001 0.000 0.306 46 V C -1.126 174.883 176.094 -0.141 0.000 1.045 46 V CA -1.042 61.241 62.300 -0.028 0.000 0.905 46 V CB 1.638 33.359 31.823 -0.170 0.000 0.997 46 V HN 0.569 nan 8.190 nan 0.000 0.436 47 F N 1.343 121.438 119.950 0.241 0.000 2.551 47 F HA 0.561 5.087 4.527 -0.001 0.000 0.316 47 F C 0.780 176.708 175.800 0.213 0.000 1.089 47 F CA -0.673 57.456 58.000 0.214 0.000 0.915 47 F CB 2.205 41.322 39.000 0.195 0.000 1.186 47 F HN 0.463 nan 8.300 nan 0.000 0.456 48 D N 0.420 121.053 120.400 0.389 0.000 2.355 48 D HA 0.041 4.681 4.640 -0.001 0.000 0.218 48 D C -0.291 176.136 176.300 0.212 0.000 1.004 48 D CA 1.007 55.188 54.000 0.302 0.000 0.880 48 D CB 0.089 41.068 40.800 0.299 0.000 0.911 48 D HN 0.426 nan 8.370 nan 0.000 0.528 49 D N -1.050 119.472 120.400 0.203 0.000 2.477 49 D HA 0.087 4.727 4.640 -0.001 0.000 0.234 49 D C -0.606 175.715 176.300 0.034 0.000 1.048 49 D CA -0.508 53.552 54.000 0.101 0.000 0.959 49 D CB 1.946 42.787 40.800 0.068 0.000 1.408 49 D HN -0.297 nan 8.370 nan 0.000 0.496 50 E N -0.434 119.745 120.200 -0.036 0.000 2.418 50 E HA 0.403 4.753 4.350 -0.001 0.000 0.261 50 E C 0.910 177.338 176.600 -0.287 0.000 1.070 50 E CA 0.357 56.675 56.400 -0.138 0.000 0.931 50 E CB 0.588 30.225 29.700 -0.105 0.000 0.954 50 E HN 0.805 nan 8.360 nan 0.000 0.439 51 G N 2.467 110.944 108.800 -0.538 0.000 2.305 51 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.287 51 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.287 51 G C 0.393 174.831 174.900 -0.769 0.000 1.036 51 G CA 0.235 44.867 45.100 -0.780 0.000 0.887 51 G HN 1.425 nan 8.290 nan 0.000 0.505 52 F N -1.883 117.741 119.950 -0.543 0.000 3.039 52 F HA -0.186 4.341 4.527 -0.001 0.000 0.287 52 F C 1.050 176.252 175.800 -0.996 0.000 0.956 52 F CA 0.921 58.084 58.000 -1.396 0.000 0.971 52 F CB -2.439 35.942 39.000 -1.032 0.000 0.943 52 F HN 1.258 nan 8.300 nan 0.000 0.766 53 S N -1.541 113.949 115.700 -0.350 0.000 2.740 53 S HA 0.969 5.438 4.470 -0.001 0.000 0.300 53 S C 0.302 175.001 174.600 0.164 0.000 1.147 53 S CA -0.215 57.967 58.200 -0.029 0.000 0.871 53 S CB 2.223 65.394 63.200 -0.048 0.000 1.173 53 S HN 2.058 nan 8.310 nan 0.000 0.510 54 G N 0.483 109.370 108.800 0.145 0.000 2.760 54 G HA2 0.004 3.964 3.960 -0.001 0.000 0.246 54 G HA3 0.004 3.964 3.960 -0.001 0.000 0.246 54 G C -3.174 171.816 174.900 0.151 0.000 1.359 54 G CA -0.653 44.535 45.100 0.146 0.000 0.861 54 G HN 0.821 nan 8.290 nan 0.000 0.541 55 P HA 0.349 nan 4.420 nan 0.000 0.261 55 P C 0.188 177.302 177.300 -0.311 0.000 1.173 55 P CA 0.929 63.964 63.100 -0.109 0.000 0.760 55 P CB 0.769 32.454 31.700 -0.026 0.000 0.783 56 S N 2.508 117.869 115.700 -0.566 0.000 2.566 56 S HA 0.772 5.241 4.470 -0.001 0.000 0.298 56 S C -1.411 172.659 174.600 -0.883 0.000 1.083 56 S CA -0.707 57.065 58.200 -0.712 0.000 0.978 56 S CB 1.136 64.044 63.200 -0.488 0.000 1.073 56 S HN 0.294 nan 8.310 nan 0.000 0.491 57 Y N -0.153 120.065 120.300 -0.138 0.000 2.433 57 Y HA 0.543 5.092 4.550 -0.002 0.000 0.337 57 Y C -0.155 175.652 175.900 -0.155 0.000 1.026 57 Y CA -0.926 57.144 58.100 -0.050 0.000 1.037 57 Y CB 1.880 40.364 38.460 0.040 0.000 1.245 57 Y HN 0.805 nan 8.280 nan 0.000 0.443 58 K N 4.315 124.701 120.400 -0.024 0.000 2.211 58 K HA 0.714 5.033 4.320 -0.001 0.000 0.275 58 K C -1.684 174.761 176.600 -0.259 0.000 1.024 58 K CA -0.320 55.741 56.287 -0.377 0.000 0.887 58 K CB 0.617 32.922 32.500 -0.324 0.000 1.084 58 K HN 0.770 nan 8.250 nan 0.000 0.463 59 L N 4.007 125.034 121.223 -0.327 0.000 2.385 59 L HA 0.417 4.757 4.340 -0.001 0.000 0.273 59 L C 0.050 176.896 176.870 -0.040 0.000 0.990 59 L CA -0.951 53.762 54.840 -0.212 0.000 0.821 59 L CB 2.037 43.823 42.059 -0.455 0.000 1.279 59 L HN 0.802 nan 8.230 nan 0.000 0.412 60 T N -0.432 114.186 114.554 0.107 0.000 2.937 60 T HA 0.601 4.951 4.350 -0.001 0.000 0.283 60 T C -2.734 172.098 174.700 0.220 0.000 1.012 60 T CA -2.435 59.742 62.100 0.129 0.000 0.997 60 T CB 1.477 70.393 68.868 0.080 0.000 1.136 60 T HN 0.183 nan 8.240 nan 0.000 0.551 61 P HA 0.444 nan 4.420 nan 0.000 0.264 61 P C 0.251 177.596 177.300 0.074 0.000 1.183 61 P CA 0.877 64.052 63.100 0.125 0.000 0.763 61 P CB 0.095 31.840 31.700 0.074 0.000 0.807 62 G N 1.465 110.278 108.800 0.022 0.000 2.356 62 G HA2 0.172 4.132 3.960 -0.001 0.000 0.300 62 G HA3 0.172 4.132 3.960 -0.001 0.000 0.300 62 G C -1.775 172.950 174.900 -0.292 0.000 1.331 62 G CA -0.876 44.119 45.100 -0.176 0.000 0.905 62 G HN 0.352 nan 8.290 nan 0.000 0.587 63 K N -0.466 119.686 120.400 -0.413 0.000 2.138 63 K HA 0.597 4.916 4.320 -0.001 0.000 0.263 63 K C -1.480 174.864 176.600 -0.427 0.000 0.965 63 K CA -0.564 55.575 56.287 -0.248 0.000 0.868 63 K CB 1.709 34.145 32.500 -0.108 0.000 1.083 63 K HN 0.451 nan 8.250 nan 0.000 0.443 64 Y N 2.281 122.833 120.300 0.420 0.000 2.681 64 Y HA 0.188 4.737 4.550 -0.001 0.000 0.347 64 Y C -1.815 174.293 175.900 0.348 0.000 1.029 64 Y CA -1.931 56.401 58.100 0.386 0.000 1.279 64 Y CB 1.245 39.982 38.460 0.461 0.000 1.096 64 Y HN 0.531 nan 8.280 nan 0.000 0.580 65 P HA -0.049 nan 4.420 nan 0.000 0.233 65 P C -0.707 176.454 177.300 -0.232 0.000 1.167 65 P CA 0.983 63.896 63.100 -0.311 0.000 0.770 65 P CB 0.498 32.039 31.700 -0.266 0.000 0.837 66 N N -3.660 114.989 118.700 -0.085 0.000 2.927 66 N HA 0.257 4.997 4.740 -0.001 0.000 0.248 66 N C -2.844 172.362 175.510 -0.506 0.000 1.443 66 N CA -2.057 50.877 53.050 -0.194 0.000 0.870 66 N CB -0.139 38.226 38.487 -0.203 0.000 1.444 66 N HN -0.420 nan 8.380 nan 0.000 0.519 67 P HA -0.033 nan 4.420 nan 0.000 0.216 67 P C 1.357 177.901 177.300 -1.261 0.000 1.150 67 P CA 2.094 64.182 63.100 -1.688 0.000 0.837 67 P CB -0.143 31.020 31.700 -0.894 0.000 0.786 68 G N -0.730 107.697 108.800 -0.621 0.000 2.462 68 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.220 68 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.220 68 G C 1.817 176.554 174.900 -0.272 0.000 1.121 68 G CA 0.927 45.797 45.100 -0.382 0.000 0.758 68 G HN 0.280 nan 8.290 nan 0.000 0.559 69 S N 0.096 115.664 115.700 -0.220 0.000 2.419 69 S HA -0.099 4.370 4.470 -0.001 0.000 0.233 69 S C 1.793 176.545 174.600 0.253 0.000 1.016 69 S CA 1.625 59.867 58.200 0.070 0.000 0.974 69 S CB -0.269 63.067 63.200 0.226 0.000 0.786 69 S HN 0.796 nan 8.310 nan 0.000 0.492 70 W N -0.208 121.101 121.300 0.014 0.000 3.132 70 W HA 0.603 5.264 4.660 0.002 0.000 0.364 70 W C 0.855 177.288 176.519 -0.144 0.000 1.129 70 W CA -0.147 57.132 57.345 -0.112 0.000 1.815 70 W CB -0.656 28.600 29.460 -0.339 0.000 1.099 70 W HN 0.185 nan 8.180 nan 0.000 0.605 71 G N 0.838 109.508 108.800 -0.217 0.000 2.176 71 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.252 71 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.252 71 G C 0.385 175.162 174.900 -0.206 0.000 1.024 71 G CA 0.146 45.174 45.100 -0.119 0.000 0.755 71 G HN 0.914 nan 8.290 nan 0.000 0.507 72 G N -0.967 107.379 108.800 -0.756 0.000 3.217 72 G HA2 0.649 4.609 3.960 -0.001 0.000 0.213 72 G HA3 0.649 4.609 3.960 -0.001 0.000 0.213 72 G C -0.637 174.012 174.900 -0.417 0.000 1.294 72 G CA -0.648 44.044 45.100 -0.680 0.000 0.987 72 G HN 0.265 nan 8.290 nan 0.000 0.584 73 N N 0.291 118.900 118.700 -0.152 0.000 2.314 73 N HA 0.322 5.061 4.740 -0.001 0.000 0.304 73 N C -1.315 174.193 175.510 -0.004 0.000 1.073 73 N CA -0.508 52.513 53.050 -0.048 0.000 0.822 73 N CB 2.256 40.791 38.487 0.080 0.000 1.280 73 N HN 0.536 nan 8.380 nan 0.000 0.489 74 D N 0.208 120.585 120.400 -0.038 0.000 2.414 74 D HA 0.053 4.693 4.640 -0.001 0.000 0.242 74 D C -0.478 175.865 176.300 0.071 0.000 1.129 74 D CA 0.639 54.644 54.000 0.009 0.000 0.885 74 D CB 0.363 41.147 40.800 -0.027 0.000 1.198 74 D HN 0.395 nan 8.370 nan 0.000 0.437 75 D N 2.119 122.583 120.400 0.107 0.000 2.708 75 D HA -0.159 4.480 4.640 -0.001 0.000 0.236 75 D C 0.062 176.425 176.300 0.105 0.000 1.146 75 D CA 0.570 54.624 54.000 0.091 0.000 0.662 75 D CB -0.252 40.576 40.800 0.046 0.000 1.059 75 D HN 0.465 nan 8.370 nan 0.000 0.428 76 E N -0.950 119.343 120.200 0.156 0.000 2.536 76 E HA 0.180 4.529 4.350 -0.001 0.000 0.220 76 E C 0.943 177.662 176.600 0.197 0.000 0.876 76 E CA -0.103 56.397 56.400 0.167 0.000 1.190 76 E CB 0.398 30.209 29.700 0.186 0.000 1.191 76 E HN 0.376 nan 8.360 nan 0.000 0.557 77 L N 1.327 122.680 121.223 0.216 0.000 2.490 77 L HA 0.020 4.360 4.340 -0.001 0.000 0.274 77 L C 1.042 178.018 176.870 0.177 0.000 1.201 77 L CA 0.389 55.352 54.840 0.205 0.000 0.869 77 L CB 0.526 42.667 42.059 0.137 0.000 1.123 77 L HN -0.056 nan 8.230 nan 0.000 0.484 78 S N -0.372 115.440 115.700 0.187 0.000 2.628 78 S HA 0.126 4.595 4.470 -0.001 0.000 0.246 78 S C -0.025 174.651 174.600 0.127 0.000 1.062 78 S CA -0.046 58.237 58.200 0.139 0.000 1.028 78 S CB 0.753 64.016 63.200 0.105 0.000 0.985 78 S HN 0.797 nan 8.310 nan 0.000 0.551 79 S N 0.840 116.663 115.700 0.205 0.000 2.570 79 S HA 0.789 5.259 4.470 -0.001 0.000 0.270 79 S C -1.161 173.719 174.600 0.467 0.000 1.149 79 S CA -0.739 57.599 58.200 0.229 0.000 0.837 79 S CB 1.843 65.023 63.200 -0.034 0.000 1.124 79 S HN 0.571 nan 8.310 nan 0.000 0.465 80 V N -1.282 118.952 119.914 0.533 0.000 2.888 80 V HA 0.878 4.998 4.120 -0.001 0.000 0.309 80 V C -1.070 175.423 176.094 0.665 0.000 1.114 80 V CA -0.721 61.922 62.300 0.573 0.000 0.940 80 V CB 1.565 33.572 31.823 0.307 0.000 1.021 80 V HN 1.216 nan 8.190 nan 0.000 0.426 81 K N 2.666 123.421 120.400 0.592 0.000 2.443 81 K HA 0.496 4.815 4.320 -0.001 0.000 0.252 81 K C -0.598 176.042 176.600 0.067 0.000 0.933 81 K CA -0.621 55.780 56.287 0.189 0.000 0.792 81 K CB 2.310 34.721 32.500 -0.148 0.000 1.185 81 K HN 0.938 nan 8.250 nan 0.000 0.425 82 Q N 2.641 122.236 119.800 -0.341 0.000 2.332 82 Q HA -0.017 4.322 4.340 -0.001 0.000 0.263 82 Q C 0.128 175.967 176.000 -0.267 0.000 0.979 82 Q CA 0.125 55.515 55.803 -0.688 0.000 0.885 82 Q CB 1.264 29.555 28.738 -0.746 0.000 1.218 82 Q HN 0.548 nan 8.270 nan 0.000 0.405 83 Q N 0.000 119.687 119.800 -0.188 0.000 2.315 83 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 83 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 83 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 83 Q HN 0.000 nan 8.270 nan 0.000 0.481