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 2goo_1_E DATA FIRST_RESID 33 DATA SEQUENCE LPFLKcYcSG HcPDDAINNT cITNGHcFAI IEEDDQGETT LASGcMKYEG DATA SEQUENCE SDFQcKDSPK AQLRRTIEcc RTNLcNQYLQ PTLPPVVI 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.817 176.870 -0.088 0.000 1.165 33 L CA 0.000 54.732 54.840 -0.180 0.000 0.813 33 L CB 0.000 41.957 42.059 -0.171 0.000 0.961 34 P HA 0.038 nan 4.420 nan 0.000 0.000 34 P C -0.998 176.334 177.300 0.053 0.000 0.000 34 P CA 0.164 63.266 63.100 0.003 0.000 0.000 34 P CB 0.250 31.950 31.700 -0.000 0.000 0.000 35 F N 0.932 120.855 119.950 -0.045 0.000 2.368 35 F HA 0.367 4.894 4.527 -0.000 0.000 0.362 35 F C -0.547 175.229 175.800 -0.041 0.000 1.137 35 F CA -0.835 57.143 58.000 -0.037 0.000 1.161 35 F CB 0.093 39.073 39.000 -0.033 0.000 1.265 35 F HN 0.037 nan 8.300 nan 0.000 0.530 36 L N 6.742 127.855 121.223 -0.184 0.000 2.322 36 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 36 L C -0.961 175.776 176.870 -0.222 0.000 1.014 36 L CA -0.527 54.242 54.840 -0.117 0.000 0.815 36 L CB 1.371 43.377 42.059 -0.088 0.000 1.247 36 L HN 0.533 nan 8.230 nan 0.000 0.421 37 K N 3.845 124.172 120.400 -0.123 0.000 2.185 37 K HA 0.683 5.003 4.320 -0.000 0.000 0.269 37 K C -1.508 174.987 176.600 -0.175 0.000 0.987 37 K CA -0.392 55.802 56.287 -0.155 0.000 0.865 37 K CB 0.843 33.294 32.500 -0.082 0.000 1.090 37 K HN 0.746 nan 8.250 nan 0.000 0.450 38 c N 2.905 121.384 118.600 -0.202 0.000 2.797 38 c HA 0.384 4.954 4.570 -0.000 0.000 0.306 38 c C -0.814 173.132 174.090 -0.240 0.000 1.207 38 c CA -1.242 54.967 56.329 -0.200 0.000 1.507 38 c CB 0.537 42.965 42.510 -0.137 0.000 2.028 38 c HN 0.778 nan 8.230 nan 0.000 0.475 39 Y N 0.984 121.214 120.300 -0.117 0.000 2.397 39 Y HA 0.399 4.949 4.550 -0.000 0.000 0.335 39 Y C 1.115 176.924 175.900 -0.152 0.000 1.213 39 Y CA 0.102 58.132 58.100 -0.117 0.000 1.391 39 Y CB 0.579 38.969 38.460 -0.117 0.000 1.293 39 Y HN 0.880 nan 8.280 nan 0.000 0.557 40 c N 0.512 119.160 118.600 0.080 0.000 2.698 40 c HA 0.853 5.422 4.570 -0.000 0.000 0.309 40 c C -0.396 173.709 174.090 0.025 0.000 1.186 40 c CA -1.021 55.305 56.329 -0.004 0.000 1.474 40 c CB 1.050 43.557 42.510 -0.004 0.000 2.020 40 c HN 0.789 nan 8.230 nan 0.000 0.474 41 S N 1.356 117.068 115.700 0.019 0.000 2.653 41 S HA 0.588 5.057 4.470 -0.000 0.000 0.268 41 S C 0.535 175.153 174.600 0.030 0.000 1.153 41 S CA 0.971 59.179 58.200 0.014 0.000 1.036 41 S CB 0.397 63.593 63.200 -0.007 0.000 1.103 41 S HN 2.991 nan 8.310 nan 0.000 0.466 42 G N 4.081 112.869 108.800 -0.020 0.000 2.284 42 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.247 42 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.247 42 G C 0.395 175.129 174.900 -0.275 0.000 1.012 42 G CA 0.463 45.486 45.100 -0.128 0.000 0.618 42 G HN 0.787 nan 8.290 nan 0.000 0.521 43 H N -0.306 118.799 119.070 0.057 0.000 2.662 43 H HA 0.318 4.874 4.556 -0.000 0.000 0.268 43 H C 0.685 176.044 175.328 0.051 0.000 1.152 43 H CA 0.004 56.107 56.048 0.092 0.000 1.072 43 H CB 0.060 29.948 29.762 0.211 0.000 1.660 43 H HN 0.400 nan 8.280 nan 0.000 0.584 44 c N 4.811 123.465 118.600 0.089 0.000 2.653 44 c HA 0.128 4.698 4.570 -0.000 0.000 0.421 44 c C -1.094 173.026 174.090 0.050 0.000 1.334 44 c CA -0.928 55.435 56.329 0.056 0.000 1.885 44 c CB 0.469 42.997 42.510 0.030 0.000 2.645 44 c HN 0.393 nan 8.230 nan 0.000 0.601 45 P HA 0.171 nan 4.420 nan 0.000 0.272 45 P C 0.040 177.353 177.300 0.022 0.000 1.230 45 P CA -0.029 63.091 63.100 0.034 0.000 0.788 45 P CB 0.541 32.257 31.700 0.025 0.000 0.949 46 D N -0.661 119.751 120.400 0.019 0.000 2.350 46 D HA -0.144 4.496 4.640 -0.000 0.000 0.216 46 D C 0.485 176.792 176.300 0.012 0.000 0.968 46 D CA 0.619 54.627 54.000 0.014 0.000 0.894 46 D CB -0.556 40.251 40.800 0.012 0.000 0.909 46 D HN 0.350 nan 8.370 nan 0.000 0.520 47 D N 0.309 120.716 120.400 0.012 0.000 2.525 47 D HA 0.219 4.859 4.640 -0.000 0.000 0.229 47 D C 0.138 176.443 176.300 0.008 0.000 1.202 47 D CA -0.719 53.287 54.000 0.010 0.000 0.828 47 D CB -0.433 40.373 40.800 0.010 0.000 1.008 47 D HN 0.216 nan 8.370 nan 0.000 0.493 48 A N 1.091 123.916 122.820 0.009 0.000 2.477 48 A HA 0.477 4.797 4.320 -0.000 0.000 0.246 48 A C 0.567 178.156 177.584 0.010 0.000 1.078 48 A CA -0.538 51.502 52.037 0.006 0.000 0.770 48 A CB -0.092 18.914 19.000 0.011 0.000 1.011 48 A HN 0.535 nan 8.150 nan 0.000 0.494 49 I N -1.127 119.448 120.570 0.008 0.000 2.441 49 I HA 0.543 4.713 4.170 -0.000 0.000 0.295 49 I C -0.008 176.121 176.117 0.019 0.000 0.994 49 I CA -0.952 60.356 61.300 0.014 0.000 1.144 49 I CB 1.347 39.356 38.000 0.014 0.000 1.314 49 I HN 0.824 nan 8.210 nan 0.000 0.445 50 N N 3.054 121.772 118.700 0.030 0.000 2.708 50 N HA -0.299 4.441 4.740 -0.000 0.000 0.249 50 N C -0.292 175.272 175.510 0.090 0.000 1.097 50 N CA 1.003 54.085 53.050 0.053 0.000 0.710 50 N CB -1.619 36.900 38.487 0.054 0.000 1.032 50 N HN 0.947 nan 8.380 nan 0.000 0.551 51 N N -1.801 116.940 118.700 0.068 0.000 2.727 51 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 51 N C -0.831 174.748 175.510 0.114 0.000 1.048 51 N CA 1.585 54.688 53.050 0.089 0.000 0.714 51 N CB -0.736 37.811 38.487 0.100 0.000 0.959 51 N HN 0.713 nan 8.380 nan 0.000 0.544 52 T N -3.296 111.275 114.554 0.028 0.000 2.916 52 T HA 0.832 5.182 4.350 -0.000 0.000 0.292 52 T C 0.160 174.825 174.700 -0.057 0.000 1.055 52 T CA -0.434 61.632 62.100 -0.057 0.000 1.009 52 T CB 2.135 70.914 68.868 -0.148 0.000 1.118 52 T HN 0.418 nan 8.240 nan 0.000 0.497 53 c N 0.870 119.414 118.600 -0.093 0.000 3.171 53 c HA 0.924 5.494 4.570 -0.000 0.000 0.308 53 c C -0.484 173.517 174.090 -0.148 0.000 1.334 53 c CA -1.374 54.902 56.329 -0.088 0.000 1.473 53 c CB 0.164 42.641 42.510 -0.055 0.000 1.866 53 c HN 1.276 nan 8.230 nan 0.000 0.465 54 I N -0.267 120.193 120.570 -0.184 0.000 2.603 54 I HA 0.899 5.069 4.170 -0.000 0.000 0.300 54 I C -0.291 175.673 176.117 -0.256 0.000 1.017 54 I CA -0.247 60.856 61.300 -0.329 0.000 1.098 54 I CB 2.114 39.755 38.000 -0.598 0.000 1.279 54 I HN 0.926 nan 8.210 nan 0.000 0.437 55 T N 1.540 115.932 114.554 -0.271 0.000 2.802 55 T HA 0.273 4.623 4.350 -0.000 0.000 0.311 55 T C -0.121 174.499 174.700 -0.134 0.000 1.405 55 T CA -0.519 61.497 62.100 -0.140 0.000 1.016 55 T CB 1.510 70.348 68.868 -0.050 0.000 1.352 55 T HN 0.911 nan 8.240 nan 0.000 0.498 56 N N 0.686 119.351 118.700 -0.058 0.000 2.280 56 N HA 0.242 4.982 4.740 -0.000 0.000 0.192 56 N C 1.010 176.512 175.510 -0.014 0.000 1.109 56 N CA 0.747 53.773 53.050 -0.041 0.000 0.855 56 N CB 0.214 38.691 38.487 -0.017 0.000 0.974 56 N HN 0.600 nan 8.380 nan 0.000 0.482 57 G N -0.569 108.244 108.800 0.023 0.000 2.727 57 G HA2 0.265 4.225 3.960 -0.000 0.000 0.212 57 G HA3 0.265 4.225 3.960 -0.000 0.000 0.212 57 G C -0.397 174.380 174.900 -0.204 0.000 2.076 57 G CA -0.273 44.862 45.100 0.058 0.000 0.744 57 G HN 0.357 nan 8.290 nan 0.000 0.775 58 H N -1.520 117.604 119.070 0.090 0.000 2.895 58 H HA 0.380 4.936 4.556 -0.000 0.000 0.373 58 H C -1.025 174.355 175.328 0.087 0.000 1.174 58 H CA -0.863 55.237 56.048 0.086 0.000 1.144 58 H CB 1.732 31.549 29.762 0.092 0.000 1.793 58 H HN 0.378 nan 8.280 nan 0.000 0.551 59 c N 2.522 121.228 118.600 0.176 0.000 2.466 59 c HA 0.496 5.065 4.570 -0.000 0.000 0.379 59 c C 0.135 174.327 174.090 0.169 0.000 1.251 59 c CA -0.656 55.722 56.329 0.082 0.000 2.263 59 c CB -1.287 41.228 42.510 0.009 0.000 2.511 59 c HN 0.636 nan 8.230 nan 0.000 0.573 60 F N 0.232 120.201 119.950 0.031 0.000 2.613 60 F HA 0.876 5.403 4.527 -0.001 0.000 0.314 60 F C -0.361 175.448 175.800 0.015 0.000 1.075 60 F CA -0.996 57.008 58.000 0.007 0.000 0.945 60 F CB 1.136 40.110 39.000 -0.044 0.000 1.310 60 F HN 0.693 nan 8.300 nan 0.000 0.467 61 A N 3.027 125.987 122.820 0.233 0.000 2.386 61 A HA 0.831 5.151 4.320 -0.000 0.000 0.311 61 A C -1.745 176.002 177.584 0.273 0.000 1.068 61 A CA -0.851 51.289 52.037 0.172 0.000 0.743 61 A CB 1.547 20.597 19.000 0.084 0.000 1.258 61 A HN 1.091 nan 8.150 nan 0.000 0.429 62 I N 2.392 123.115 120.570 0.255 0.000 2.534 62 I HA 0.551 4.720 4.170 -0.000 0.000 0.288 62 I C -1.627 174.567 176.117 0.128 0.000 1.077 62 I CA -1.200 60.211 61.300 0.184 0.000 1.051 62 I CB 1.528 39.642 38.000 0.189 0.000 1.234 62 I HN 0.590 nan 8.210 nan 0.000 0.425 63 I N 6.682 127.302 120.570 0.084 0.000 2.385 63 I HA 0.521 4.691 4.170 -0.000 0.000 0.294 63 I C -0.403 175.746 176.117 0.054 0.000 0.988 63 I CA -0.072 61.266 61.300 0.063 0.000 1.265 63 I CB 1.349 39.376 38.000 0.044 0.000 1.388 63 I HN 0.508 nan 8.210 nan 0.000 0.480 64 E N 3.479 123.710 120.200 0.050 0.000 2.356 64 E HA 0.552 4.902 4.350 -0.000 0.000 0.275 64 E C -1.464 175.153 176.600 0.029 0.000 0.904 64 E CA -0.994 55.430 56.400 0.039 0.000 0.757 64 E CB 2.370 32.098 29.700 0.048 0.000 1.232 64 E HN 0.643 nan 8.360 nan 0.000 0.442 65 E N 2.170 122.382 120.200 0.021 0.000 2.133 65 E HA 0.101 4.451 4.350 -0.000 0.000 0.274 65 E C -0.901 175.706 176.600 0.013 0.000 0.930 65 E CA -0.715 55.694 56.400 0.015 0.000 0.770 65 E CB 0.980 30.687 29.700 0.012 0.000 1.104 65 E HN 0.545 nan 8.360 nan 0.000 0.403 66 D N 2.748 123.155 120.400 0.011 0.000 2.414 66 D HA -0.086 4.553 4.640 -0.000 0.000 0.251 66 D C 0.771 177.074 176.300 0.005 0.000 1.252 66 D CA -0.285 53.720 54.000 0.008 0.000 0.999 66 D CB 0.518 41.323 40.800 0.007 0.000 1.093 66 D HN 0.473 nan 8.370 nan 0.000 0.515 67 D N -1.227 119.175 120.400 0.004 0.000 2.392 67 D HA -0.169 4.471 4.640 -0.000 0.000 0.228 67 D C 0.729 177.030 176.300 0.002 0.000 1.003 67 D CA 0.700 54.701 54.000 0.002 0.000 0.917 67 D CB -0.103 40.697 40.800 0.001 0.000 0.890 67 D HN 0.288 nan 8.370 nan 0.000 0.532 68 Q N -0.753 119.048 119.800 0.002 0.000 2.217 68 Q HA 0.257 4.597 4.340 -0.000 0.000 0.217 68 Q C 1.455 177.457 176.000 0.003 0.000 0.844 68 Q CA 0.610 56.414 55.803 0.002 0.000 0.957 68 Q CB 0.957 29.696 28.738 0.001 0.000 1.127 68 Q HN 0.467 nan 8.270 nan 0.000 0.503 69 G N 1.355 110.157 108.800 0.004 0.000 2.157 69 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 69 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 69 G C -0.109 174.794 174.900 0.005 0.000 0.979 69 G CA -0.106 44.996 45.100 0.004 0.000 0.650 69 G HN 0.205 nan 8.290 nan 0.000 0.529 70 E N 1.626 121.829 120.200 0.005 0.000 2.289 70 E HA 0.411 4.761 4.350 -0.000 0.000 0.278 70 E C 0.684 177.290 176.600 0.009 0.000 1.032 70 E CA 0.571 56.974 56.400 0.006 0.000 0.854 70 E CB 1.238 30.941 29.700 0.004 0.000 1.046 70 E HN 0.553 nan 8.360 nan 0.000 0.409 71 T N 0.059 114.620 114.554 0.010 0.000 2.795 71 T HA 0.541 4.891 4.350 -0.000 0.000 0.282 71 T C 0.168 174.878 174.700 0.016 0.000 0.980 71 T CA -0.763 61.346 62.100 0.015 0.000 1.012 71 T CB 1.222 70.099 68.868 0.015 0.000 0.936 71 T HN 0.411 nan 8.240 nan 0.000 0.457 72 T N 1.350 115.918 114.554 0.023 0.000 2.916 72 T HA 0.746 5.095 4.350 -0.000 0.000 0.292 72 T C -0.693 174.032 174.700 0.041 0.000 1.064 72 T CA -1.018 61.098 62.100 0.026 0.000 1.011 72 T CB 1.439 70.321 68.868 0.023 0.000 1.152 72 T HN 0.632 nan 8.240 nan 0.000 0.510 73 L N 0.941 122.188 121.223 0.040 0.000 2.346 73 L HA 0.863 5.203 4.340 -0.000 0.000 0.274 73 L C -0.261 176.655 176.870 0.076 0.000 1.007 73 L CA -0.688 54.186 54.840 0.057 0.000 0.818 73 L CB 1.839 43.918 42.059 0.034 0.000 1.284 73 L HN 1.160 nan 8.230 nan 0.000 0.424 74 A N 1.715 124.615 122.820 0.133 0.000 2.587 74 A HA 0.928 5.247 4.320 -0.000 0.000 0.293 74 A C -1.145 176.552 177.584 0.188 0.000 1.087 74 A CA -0.261 51.894 52.037 0.197 0.000 0.692 74 A CB 2.060 21.257 19.000 0.328 0.000 1.291 74 A HN 0.621 nan 8.150 nan 0.000 0.407 75 S N -0.770 114.983 115.700 0.088 0.000 2.596 75 S HA 0.976 5.446 4.470 -0.000 0.000 0.270 75 S C -0.157 174.062 174.600 -0.634 0.000 1.155 75 S CA -0.003 57.994 58.200 -0.338 0.000 0.827 75 S CB 1.275 64.361 63.200 -0.189 0.000 1.130 75 S HN 2.664 nan 8.310 nan 0.000 0.467 76 G N -0.662 107.358 108.800 -1.300 0.000 2.356 76 G HA2 0.447 4.407 3.960 -0.000 0.000 0.281 76 G HA3 0.447 4.407 3.960 -0.000 0.000 0.281 76 G C -1.600 172.917 174.900 -0.638 0.000 1.246 76 G CA -0.130 44.497 45.100 -0.788 0.000 0.889 76 G HN 1.104 nan 8.290 nan 0.000 0.486 77 c N 0.509 119.040 118.600 -0.114 0.000 2.376 77 c HA 0.858 5.428 4.570 -0.000 0.000 0.335 77 c C 0.331 174.596 174.090 0.290 0.000 1.229 77 c CA -0.276 56.097 56.329 0.074 0.000 1.867 77 c CB 0.581 43.103 42.510 0.020 0.000 2.319 77 c HN 0.766 nan 8.230 nan 0.000 0.515 78 M N 3.637 123.409 119.600 0.287 0.000 2.253 78 M HA 0.365 4.844 4.480 -0.000 0.000 0.314 78 M C -0.442 175.958 176.300 0.167 0.000 1.019 78 M CA -0.343 55.080 55.300 0.206 0.000 0.932 78 M CB 0.869 33.571 32.600 0.170 0.000 1.606 78 M HN 0.583 nan 8.290 nan 0.000 0.430 79 K N 2.707 123.173 120.400 0.110 0.000 2.518 79 K HA -0.121 4.199 4.320 -0.000 0.000 0.276 79 K C 0.402 177.099 176.600 0.161 0.000 0.974 79 K CA 0.504 56.859 56.287 0.114 0.000 0.986 79 K CB 0.368 32.913 32.500 0.075 0.000 0.901 79 K HN 0.744 nan 8.250 nan 0.000 0.497 80 Y N 1.762 122.109 120.300 0.077 0.000 2.181 80 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 80 Y C 0.842 176.772 175.900 0.049 0.000 1.146 80 Y CA 1.505 59.664 58.100 0.097 0.000 1.164 80 Y CB 0.194 38.670 38.460 0.027 0.000 0.982 80 Y HN 0.588 nan 8.280 nan 0.000 0.515 81 E N 0.118 120.352 120.200 0.057 0.000 2.328 81 E HA 0.172 4.521 4.350 -0.000 0.000 0.265 81 E C 0.829 177.373 176.600 -0.092 0.000 1.057 81 E CA 0.816 57.197 56.400 -0.032 0.000 0.916 81 E CB -0.146 29.588 29.700 0.057 0.000 0.993 81 E HN 0.694 nan 8.360 nan 0.000 0.446 82 G N 3.066 111.751 108.800 -0.193 0.000 2.176 82 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.253 82 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.253 82 G C 0.983 175.733 174.900 -0.251 0.000 0.979 82 G CA 0.733 45.742 45.100 -0.152 0.000 0.641 82 G HN 0.646 nan 8.290 nan 0.000 0.530 83 S N 0.188 115.674 115.700 -0.355 0.000 2.406 83 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 83 S C 1.700 176.041 174.600 -0.433 0.000 1.020 83 S CA 1.547 59.519 58.200 -0.379 0.000 0.965 83 S CB -0.108 62.842 63.200 -0.416 0.000 0.798 83 S HN 0.345 nan 8.310 nan 0.000 0.488 84 D N 1.846 121.935 120.400 -0.519 0.000 2.106 84 D HA -0.124 4.516 4.640 -0.000 0.000 0.191 84 D C 1.644 177.762 176.300 -0.303 0.000 0.997 84 D CA 1.492 55.221 54.000 -0.453 0.000 0.834 84 D CB -0.654 39.801 40.800 -0.574 0.000 0.956 84 D HN 0.571 nan 8.370 nan 0.000 0.448 85 F N 1.211 121.075 119.950 -0.143 0.000 2.102 85 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 85 F C 2.806 178.525 175.800 -0.136 0.000 1.105 85 F CA 0.696 58.625 58.000 -0.118 0.000 1.239 85 F CB -0.310 38.630 39.000 -0.100 0.000 0.991 85 F HN -0.090 nan 8.300 nan 0.000 0.474 86 Q N -0.391 119.410 119.800 0.002 0.000 2.119 86 Q HA -0.165 4.174 4.340 -0.000 0.000 0.201 86 Q C 2.407 178.316 176.000 -0.150 0.000 0.972 86 Q CA 1.645 57.387 55.803 -0.101 0.000 0.847 86 Q CB -0.559 28.076 28.738 -0.172 0.000 0.903 86 Q HN 0.479 nan 8.270 nan 0.000 0.433 87 c N 0.625 119.114 118.600 -0.185 0.000 2.440 87 c HA -0.068 4.502 4.570 -0.000 0.000 0.278 87 c C 2.591 176.623 174.090 -0.097 0.000 1.295 87 c CA 0.562 56.790 56.329 -0.168 0.000 1.738 87 c CB -0.558 41.810 42.510 -0.238 0.000 1.987 87 c HN 0.420 nan 8.230 nan 0.000 0.492 88 K N 1.027 121.384 120.400 -0.072 0.000 2.002 88 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 88 K C 0.500 177.086 176.600 -0.023 0.000 1.048 88 K CA 1.727 57.997 56.287 -0.029 0.000 0.930 88 K CB -0.247 32.257 32.500 0.007 0.000 0.714 88 K HN 0.448 nan 8.250 nan 0.000 0.438 89 D N -1.872 118.515 120.400 -0.022 0.000 10.579 89 D HA -0.199 4.441 4.640 -0.000 0.000 0.361 89 D C -1.276 175.015 176.300 -0.015 0.000 3.052 89 D CA 1.119 55.102 54.000 -0.028 0.000 2.480 89 D CB -0.789 39.988 40.800 -0.038 0.000 1.162 89 D HN 0.150 nan 8.370 nan 0.000 0.997 90 S N 0.514 116.200 115.700 -0.023 0.000 2.442 90 S HA 0.618 5.088 4.470 -0.000 0.000 0.297 90 S C -1.537 173.053 174.600 -0.017 0.000 1.131 90 S CA -0.724 57.463 58.200 -0.021 0.000 1.092 90 S CB 1.512 64.694 63.200 -0.031 0.000 0.998 90 S HN 0.343 nan 8.310 nan 0.000 0.478 91 P HA 0.043 nan 4.420 nan 0.000 0.239 91 P C 0.151 177.445 177.300 -0.010 0.000 1.184 91 P CA 0.694 63.788 63.100 -0.009 0.000 0.760 91 P CB 0.065 31.761 31.700 -0.006 0.000 0.884 92 K N -0.611 119.780 120.400 -0.014 0.000 2.399 92 K HA 0.330 4.650 4.320 -0.000 0.000 0.204 92 K C 0.737 177.328 176.600 -0.015 0.000 1.023 92 K CA -0.326 55.952 56.287 -0.014 0.000 1.127 92 K CB 0.661 33.151 32.500 -0.016 0.000 0.856 92 K HN 0.017 nan 8.250 nan 0.000 0.514 93 A N 1.517 124.327 122.820 -0.016 0.000 2.531 93 A HA -0.062 4.258 4.320 -0.000 0.000 0.236 93 A C 1.067 178.644 177.584 -0.011 0.000 1.062 93 A CA 0.166 52.193 52.037 -0.016 0.000 0.760 93 A CB 0.312 19.302 19.000 -0.016 0.000 0.995 93 A HN 0.330 nan 8.150 nan 0.000 0.501 94 Q N 0.736 120.530 119.800 -0.011 0.000 2.167 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 94 Q C -0.080 175.917 176.000 -0.005 0.000 0.970 94 Q CA 0.796 56.594 55.803 -0.008 0.000 0.855 94 Q CB -0.199 28.535 28.738 -0.008 0.000 0.911 94 Q HN 0.754 nan 8.270 nan 0.000 0.438 95 L N 0.940 122.161 121.223 -0.003 0.000 2.343 95 L HA 0.326 4.666 4.340 -0.000 0.000 0.275 95 L C -0.049 176.822 176.870 0.001 0.000 1.056 95 L CA -0.704 54.137 54.840 0.000 0.000 0.804 95 L CB 1.135 43.196 42.059 0.003 0.000 1.203 95 L HN -0.023 nan 8.230 nan 0.000 0.440 96 R N 2.885 123.387 120.500 0.004 0.000 2.442 96 R HA 0.427 4.767 4.340 -0.000 0.000 0.291 96 R C -0.509 175.797 176.300 0.010 0.000 1.069 96 R CA -0.205 55.898 56.100 0.006 0.000 1.022 96 R CB 0.547 30.852 30.300 0.007 0.000 0.976 96 R HN 0.624 nan 8.270 nan 0.000 0.443 97 R N -0.027 120.478 120.500 0.009 0.000 2.664 97 R HA 0.363 4.703 4.340 -0.000 0.000 0.266 97 R C -1.704 174.604 176.300 0.012 0.000 1.046 97 R CA -0.910 55.199 56.100 0.015 0.000 0.885 97 R CB 1.568 31.876 30.300 0.013 0.000 1.254 97 R HN 0.421 nan 8.270 nan 0.000 0.465 98 T N 3.055 117.621 114.554 0.021 0.000 2.937 98 T HA 0.418 4.768 4.350 -0.000 0.000 0.297 98 T C -0.736 173.982 174.700 0.030 0.000 0.991 98 T CA -0.618 61.494 62.100 0.019 0.000 0.990 98 T CB 1.129 70.011 68.868 0.024 0.000 0.991 98 T HN 0.554 nan 8.240 nan 0.000 0.440 99 I N 2.612 123.189 120.570 0.012 0.000 2.460 99 I HA 0.542 4.712 4.170 -0.000 0.000 0.298 99 I C -0.574 175.562 176.117 0.032 0.000 0.989 99 I CA -0.460 60.852 61.300 0.021 0.000 1.173 99 I CB 1.038 39.001 38.000 -0.062 0.000 1.338 99 I HN 0.580 nan 8.210 nan 0.000 0.456 100 E N 6.095 126.341 120.200 0.078 0.000 2.293 100 E HA 0.457 4.807 4.350 -0.000 0.000 0.270 100 E C -1.601 175.067 176.600 0.113 0.000 0.879 100 E CA -0.778 55.666 56.400 0.074 0.000 0.756 100 E CB 2.234 31.980 29.700 0.075 0.000 1.208 100 E HN 0.529 nan 8.360 nan 0.000 0.428 101 c N 1.540 120.193 118.600 0.088 0.000 2.614 101 c HA 0.787 5.357 4.570 -0.000 0.000 0.320 101 c C -0.104 174.075 174.090 0.148 0.000 1.200 101 c CA -0.651 55.752 56.329 0.125 0.000 1.700 101 c CB 0.118 42.640 42.510 0.020 0.000 2.275 101 c HN 0.964 nan 8.230 nan 0.000 0.492 102 c N 0.844 119.559 118.600 0.191 0.000 3.288 102 c HA 0.735 5.305 4.570 -0.000 0.000 0.318 102 c C -0.446 173.736 174.090 0.154 0.000 1.356 102 c CA -0.846 55.582 56.329 0.165 0.000 1.359 102 c CB 1.448 44.034 42.510 0.127 0.000 1.688 102 c HN 0.973 nan 8.230 nan 0.000 0.467 103 R N 0.164 120.721 120.500 0.095 0.000 2.727 103 R HA 0.410 4.750 4.340 -0.000 0.000 0.410 103 R C -0.312 175.999 176.300 0.018 0.000 1.101 103 R CA 0.044 56.156 56.100 0.020 0.000 1.045 103 R CB 1.173 31.453 30.300 -0.034 0.000 1.380 103 R HN 0.820 nan 8.270 nan 0.000 0.587 104 T N 0.345 114.923 114.554 0.041 0.000 2.876 104 T HA 0.202 4.552 4.350 -0.000 0.000 0.289 104 T C -0.464 174.256 174.700 0.033 0.000 1.014 104 T CA -0.624 61.502 62.100 0.043 0.000 0.986 104 T CB 1.540 70.448 68.868 0.067 0.000 1.021 104 T HN 0.120 nan 8.240 nan 0.000 0.458 105 N N 2.841 121.555 118.700 0.023 0.000 2.236 105 N HA -0.007 4.733 4.740 -0.000 0.000 0.274 105 N C 0.908 176.397 175.510 -0.036 0.000 1.339 105 N CA 0.664 53.710 53.050 -0.006 0.000 0.845 105 N CB -0.380 38.112 38.487 0.009 0.000 1.091 105 N HN 0.687 nan 8.380 nan 0.000 0.489 106 L N 0.997 122.151 121.223 -0.115 0.000 4.137 106 L HA -0.432 3.907 4.340 -0.000 0.000 0.421 106 L C 1.738 178.580 176.870 -0.047 0.000 1.162 106 L CA 0.520 55.247 54.840 -0.188 0.000 0.978 106 L CB -2.578 39.270 42.059 -0.351 0.000 1.957 106 L HN 0.777 nan 8.230 nan 0.000 0.978 107 c N -2.777 115.835 118.600 0.020 0.000 2.409 107 c HA -0.119 4.451 4.570 -0.000 0.000 0.284 107 c C 2.341 176.480 174.090 0.082 0.000 1.354 107 c CA 0.814 57.207 56.329 0.107 0.000 1.787 107 c CB -0.916 41.675 42.510 0.135 0.000 1.900 107 c HN 0.742 nan 8.230 nan 0.000 0.520 108 N N 2.076 120.805 118.700 0.049 0.000 2.111 108 N HA -0.254 4.486 4.740 -0.000 0.000 0.197 108 N C 2.005 177.533 175.510 0.030 0.000 1.011 108 N CA 2.570 55.648 53.050 0.046 0.000 0.880 108 N CB -0.560 37.954 38.487 0.044 0.000 1.031 108 N HN 0.926 nan 8.380 nan 0.000 0.444 109 Q N -1.461 118.333 119.800 -0.011 0.000 2.167 109 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 109 Q C 1.142 177.038 176.000 -0.173 0.000 0.970 109 Q CA 1.349 57.045 55.803 -0.177 0.000 0.855 109 Q CB -0.541 28.012 28.738 -0.307 0.000 0.911 109 Q HN 0.588 nan 8.270 nan 0.000 0.438 110 Y N 0.832 121.165 120.300 0.056 0.000 2.511 110 Y HA 0.248 4.798 4.550 -0.000 0.000 0.279 110 Y C 0.477 176.397 175.900 0.034 0.000 1.157 110 Y CA -0.691 57.432 58.100 0.038 0.000 1.300 110 Y CB 0.535 39.020 38.460 0.041 0.000 1.052 110 Y HN 0.000 nan 8.280 nan 0.000 0.529 111 L N 2.948 124.262 121.223 0.152 0.000 2.361 111 L HA 0.109 4.449 4.340 -0.000 0.000 0.278 111 L C -0.072 176.846 176.870 0.080 0.000 1.113 111 L CA 0.111 55.017 54.840 0.110 0.000 0.849 111 L CB 0.508 42.624 42.059 0.096 0.000 1.155 111 L HN 0.263 nan 8.230 nan 0.000 0.452 112 Q N 4.117 123.961 119.800 0.074 0.000 2.788 112 Q HA 0.415 4.755 4.340 -0.000 0.000 0.261 112 Q C -2.658 173.371 176.000 0.049 0.000 1.029 112 Q CA -1.869 53.967 55.803 0.055 0.000 0.848 112 Q CB 0.845 29.614 28.738 0.051 0.000 1.185 112 Q HN 0.344 nan 8.270 nan 0.000 0.482 113 P HA 0.129 nan 4.420 nan 0.000 0.275 113 P C -0.568 176.755 177.300 0.037 0.000 1.228 113 P CA -0.002 63.126 63.100 0.047 0.000 0.786 113 P CB 1.528 33.262 31.700 0.056 0.000 0.927 114 T N 2.324 116.896 114.554 0.031 0.000 2.829 114 T HA 0.400 4.750 4.350 -0.000 0.000 0.280 114 T C 0.275 174.988 174.700 0.022 0.000 0.999 114 T CA -0.579 61.536 62.100 0.025 0.000 0.983 114 T CB 0.388 69.269 68.868 0.021 0.000 0.968 114 T HN 0.199 nan 8.240 nan 0.000 0.446 115 L N 6.092 127.327 121.223 0.020 0.000 2.506 115 L HA 0.242 4.582 4.340 -0.000 0.000 0.281 115 L C -1.448 175.430 176.870 0.013 0.000 1.228 115 L CA -1.372 53.478 54.840 0.017 0.000 0.850 115 L CB 0.087 42.155 42.059 0.015 0.000 1.110 115 L HN 0.453 nan 8.230 nan 0.000 0.496 116 P HA 0.252 nan 4.420 nan 0.000 0.276 116 P C -2.614 174.690 177.300 0.006 0.000 1.252 116 P CA -1.588 61.517 63.100 0.008 0.000 0.802 116 P CB -0.223 31.481 31.700 0.005 0.000 1.035 117 P HA 0.019 nan 4.420 nan 0.000 0.265 117 P C -0.305 176.997 177.300 0.003 0.000 1.193 117 P CA 0.053 63.155 63.100 0.004 0.000 0.765 117 P CB 0.088 31.791 31.700 0.004 0.000 0.823 118 V N 4.200 124.116 119.914 0.003 0.000 2.617 118 V HA -0.074 4.046 4.120 -0.000 0.000 0.304 118 V C 0.747 176.842 176.094 0.001 0.000 1.040 118 V CA 0.150 62.452 62.300 0.002 0.000 1.149 118 V CB 0.332 32.156 31.823 0.002 0.000 0.914 118 V HN 0.254 nan 8.190 nan 0.000 0.487 119 V N 7.122 127.036 119.914 0.000 0.000 2.439 119 V HA 0.183 4.303 4.120 -0.000 0.000 0.271 119 V C 0.493 176.587 176.094 -0.001 0.000 1.040 119 V CA 0.059 62.358 62.300 -0.001 0.000 1.002 119 V CB 0.520 32.342 31.823 -0.002 0.000 1.000 119 V HN 0.533 nan 8.190 nan 0.000 0.477 120 I N 0.000 120.570 120.570 -0.001 0.000 2.984 120 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 120 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 120 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 120 I HN 0.000 nan 8.210 nan 0.000 0.494