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 1zfp_1_E DATA FIRST_RESID 56 DATA SEQUENCE KPHPWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDIEQ 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 56 K HA 0.000 nan 4.320 nan 0.000 0.191 56 K C 0.000 176.439 176.600 -0.269 0.000 0.988 56 K CA 0.000 56.195 56.287 -0.153 0.000 0.838 56 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 57 P HA 0.411 nan 4.420 nan 0.000 0.272 57 P C -0.787 176.254 177.300 -0.431 0.000 1.240 57 P CA -0.368 62.521 63.100 -0.352 0.000 0.791 57 P CB 0.283 31.843 31.700 -0.233 0.000 0.978 58 H N 1.467 120.313 119.070 -0.373 0.000 2.683 58 H HA 0.090 4.646 4.556 0.000 0.000 0.339 58 H C -1.344 173.671 175.328 -0.521 0.000 1.081 58 H CA -1.119 54.578 56.048 -0.584 0.000 1.432 58 H CB 0.670 29.662 29.762 -1.283 0.000 1.462 58 H HN 0.378 nan 8.280 nan 0.000 0.557 59 P HA -0.024 nan 4.420 nan 0.000 0.249 59 P C 0.912 178.253 177.300 0.068 0.000 1.229 59 P CA 0.524 63.584 63.100 -0.067 0.000 0.788 59 P CB 0.119 31.848 31.700 0.048 0.000 1.072 60 W N -2.373 118.997 121.300 0.117 0.000 3.220 60 W HA 0.339 4.999 4.660 0.000 0.000 0.328 60 W C -0.495 176.185 176.519 0.268 0.000 1.205 60 W CA -0.638 56.734 57.345 0.045 0.000 1.773 60 W CB -0.733 28.547 29.460 -0.300 0.000 1.086 60 W HN -0.227 nan 8.180 nan 0.000 0.622 61 F N 2.044 122.028 119.950 0.056 0.000 2.375 61 F HA 0.331 4.858 4.527 -0.000 0.000 0.362 61 F C -0.012 175.849 175.800 0.101 0.000 1.129 61 F CA -1.112 56.965 58.000 0.129 0.000 1.154 61 F CB 0.368 39.275 39.000 -0.156 0.000 1.205 61 F HN -0.297 nan 8.300 nan 0.000 0.513 62 F N 3.630 123.348 119.950 -0.387 0.000 2.695 62 F HA 0.338 4.865 4.527 0.000 0.000 0.303 62 F C 1.491 177.103 175.800 -0.313 0.000 1.091 62 F CA 0.320 58.173 58.000 -0.245 0.000 1.300 62 F CB -0.358 38.563 39.000 -0.132 0.000 1.071 62 F HN 0.711 nan 8.300 nan 0.000 0.578 63 G N 0.794 109.242 108.800 -0.585 0.000 2.564 63 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.273 63 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.273 63 G C 0.142 174.981 174.900 -0.102 0.000 1.242 63 G CA -0.301 44.638 45.100 -0.268 0.000 0.951 63 G HN 0.253 nan 8.290 nan 0.000 0.564 64 K N 1.300 121.694 120.400 -0.010 0.000 2.171 64 K HA 0.479 4.799 4.320 -0.000 0.000 0.274 64 K C 0.465 177.072 176.600 0.012 0.000 1.110 64 K CA -0.092 56.193 56.287 -0.003 0.000 0.952 64 K CB -0.733 31.770 32.500 0.005 0.000 1.309 64 K HN 0.621 nan 8.250 nan 0.000 0.414 65 I N 1.096 121.675 120.570 0.014 0.000 2.608 65 I HA 0.585 4.755 4.170 -0.000 0.000 0.295 65 I C -2.525 173.595 176.117 0.005 0.000 1.049 65 I CA -3.044 58.272 61.300 0.027 0.000 1.063 65 I CB 1.885 39.924 38.000 0.064 0.000 1.248 65 I HN 0.303 nan 8.210 nan 0.000 0.424 66 P HA 0.072 nan 4.420 nan 0.000 0.269 66 P C 0.355 177.645 177.300 -0.018 0.000 1.209 66 P CA -0.227 62.864 63.100 -0.015 0.000 0.776 66 P CB 1.148 32.841 31.700 -0.012 0.000 0.876 67 R N 2.714 123.186 120.500 -0.046 0.000 2.119 67 R HA -0.223 4.117 4.340 -0.000 0.000 0.246 67 R C 1.853 178.147 176.300 -0.010 0.000 1.146 67 R CA 2.182 58.242 56.100 -0.066 0.000 0.962 67 R CB -0.892 29.287 30.300 -0.201 0.000 0.863 67 R HN 0.539 nan 8.270 nan 0.000 0.442 68 A N 1.237 124.046 122.820 -0.018 0.000 1.933 68 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 68 A C 1.925 179.517 177.584 0.013 0.000 1.175 68 A CA 1.355 53.395 52.037 0.004 0.000 0.628 68 A CB -0.250 18.746 19.000 -0.006 0.000 0.814 68 A HN 0.233 nan 8.150 nan 0.000 0.444 69 K N 0.059 120.463 120.400 0.007 0.000 2.097 69 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 69 K C 2.231 178.827 176.600 -0.006 0.000 1.050 69 K CA 1.278 57.569 56.287 0.007 0.000 0.938 69 K CB -0.876 31.632 32.500 0.013 0.000 0.718 69 K HN 0.441 nan 8.250 nan 0.000 0.442 70 A N 1.826 124.642 122.820 -0.006 0.000 1.902 70 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 70 A C 2.103 179.678 177.584 -0.015 0.000 1.181 70 A CA 1.569 53.582 52.037 -0.040 0.000 0.623 70 A CB -0.378 18.627 19.000 0.008 0.000 0.818 70 A HN 0.390 nan 8.150 nan 0.000 0.443 71 E N -0.682 119.547 120.200 0.048 0.000 2.051 71 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 71 E C 2.081 178.687 176.600 0.009 0.000 0.991 71 E CA 1.174 57.601 56.400 0.046 0.000 0.799 71 E CB -0.186 29.570 29.700 0.094 0.000 0.748 71 E HN 0.805 nan 8.360 nan 0.000 0.449 72 E N 0.824 121.028 120.200 0.008 0.000 2.049 72 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 72 E C 2.145 178.740 176.600 -0.009 0.000 1.007 72 E CA 1.244 57.645 56.400 0.001 0.000 0.809 72 E CB -0.049 29.654 29.700 0.004 0.000 0.749 72 E HN 0.175 nan 8.360 nan 0.000 0.450 73 M N 0.271 119.857 119.600 -0.024 0.000 2.086 73 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 73 M C 2.213 178.485 176.300 -0.047 0.000 1.067 73 M CA 1.347 56.625 55.300 -0.037 0.000 1.116 73 M CB -0.014 32.542 32.600 -0.072 0.000 1.348 73 M HN 0.211 nan 8.290 nan 0.000 0.407 74 L N -0.187 120.998 121.223 -0.063 0.000 2.201 74 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 74 L C 2.654 179.512 176.870 -0.019 0.000 1.105 74 L CA 1.357 56.168 54.840 -0.048 0.000 0.775 74 L CB -0.701 41.324 42.059 -0.056 0.000 0.913 74 L HN 0.462 nan 8.230 nan 0.000 0.440 75 S N -0.259 115.432 115.700 -0.016 0.000 2.399 75 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 75 S C 1.802 176.394 174.600 -0.014 0.000 1.022 75 S CA 0.804 58.998 58.200 -0.011 0.000 0.983 75 S CB -0.279 62.917 63.200 -0.006 0.000 0.803 75 S HN 0.416 nan 8.310 nan 0.000 0.480 76 K N 0.749 121.142 120.400 -0.012 0.000 2.486 76 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 76 K C 0.519 177.111 176.600 -0.012 0.000 1.033 76 K CA 0.224 56.504 56.287 -0.011 0.000 1.004 76 K CB 0.012 32.510 32.500 -0.003 0.000 0.798 76 K HN 0.442 nan 8.250 nan 0.000 0.495 77 Q N 0.700 120.496 119.800 -0.008 0.000 2.394 77 Q HA 0.071 4.411 4.340 -0.000 0.000 0.248 77 Q C 0.856 176.833 176.000 -0.039 0.000 0.992 77 Q CA 0.458 56.262 55.803 0.002 0.000 0.888 77 Q CB 0.933 29.690 28.738 0.031 0.000 1.257 77 Q HN 0.180 nan 8.270 nan 0.000 0.462 78 R N 0.568 121.012 120.500 -0.093 0.000 2.280 78 R HA 0.108 4.448 4.340 -0.000 0.000 0.195 78 R C 0.162 176.191 176.300 -0.452 0.000 0.935 78 R CA 0.363 56.299 56.100 -0.273 0.000 1.033 78 R CB 0.466 30.557 30.300 -0.347 0.000 0.964 78 R HN 0.496 nan 8.270 nan 0.000 0.489 79 H N 0.438 119.530 119.070 0.036 0.000 2.572 79 H HA 0.220 4.776 4.556 -0.000 0.000 0.359 79 H C -0.720 174.650 175.328 0.071 0.000 1.134 79 H CA -0.941 55.138 56.048 0.051 0.000 1.187 79 H CB 1.676 31.478 29.762 0.068 0.000 1.597 79 H HN -0.130 nan 8.280 nan 0.000 0.524 80 D N 0.416 120.934 120.400 0.197 0.000 2.382 80 D HA 0.224 4.864 4.640 -0.000 0.000 0.245 80 D C 1.431 177.888 176.300 0.261 0.000 1.120 80 D CA 1.394 55.514 54.000 0.199 0.000 0.890 80 D CB 1.125 42.032 40.800 0.179 0.000 1.201 80 D HN 0.929 nan 8.370 nan 0.000 0.433 81 G N 1.105 110.064 108.800 0.265 0.000 2.213 81 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.236 81 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.236 81 G C 0.512 175.571 174.900 0.265 0.000 0.991 81 G CA 0.148 45.382 45.100 0.223 0.000 0.629 81 G HN 0.849 nan 8.290 nan 0.000 0.517 82 A N 0.488 123.458 122.820 0.251 0.000 2.548 82 A HA 0.624 4.944 4.320 -0.000 0.000 0.247 82 A C 0.079 177.814 177.584 0.251 0.000 1.067 82 A CA 1.165 53.344 52.037 0.237 0.000 0.757 82 A CB -0.330 18.761 19.000 0.152 0.000 0.996 82 A HN 1.850 nan 8.150 nan 0.000 0.504 83 F N 0.974 120.938 119.950 0.023 0.000 2.692 83 F HA 0.826 5.353 4.527 0.000 0.000 0.320 83 F C -1.265 174.536 175.800 0.001 0.000 1.123 83 F CA -1.862 56.127 58.000 -0.018 0.000 0.961 83 F CB 1.118 40.084 39.000 -0.057 0.000 1.383 83 F HN 0.678 nan 8.300 nan 0.000 0.483 84 L N 0.313 121.467 121.223 -0.114 0.000 2.582 84 L HA 0.723 5.063 4.340 -0.000 0.000 0.257 84 L C -1.991 174.963 176.870 0.140 0.000 0.974 84 L CA -1.010 53.741 54.840 -0.149 0.000 0.851 84 L CB 1.737 43.528 42.059 -0.446 0.000 1.424 84 L HN 0.630 nan 8.230 nan 0.000 0.412 85 I N 2.069 122.794 120.570 0.259 0.000 2.377 85 I HA 0.636 4.806 4.170 -0.000 0.000 0.293 85 I C -0.058 176.115 176.117 0.094 0.000 0.987 85 I CA -0.235 61.210 61.300 0.243 0.000 1.185 85 I CB 1.609 39.853 38.000 0.406 0.000 1.341 85 I HN 0.923 nan 8.210 nan 0.000 0.455 86 R N 3.997 124.548 120.500 0.086 0.000 2.837 86 R HA 0.664 5.004 4.340 -0.000 0.000 0.271 86 R C -0.995 175.351 176.300 0.077 0.000 0.993 86 R CA -0.934 55.167 56.100 0.001 0.000 0.931 86 R CB 1.875 32.181 30.300 0.010 0.000 1.206 86 R HN 0.405 nan 8.270 nan 0.000 0.474 87 E N 1.317 121.512 120.200 -0.008 0.000 2.130 87 E HA 0.102 4.452 4.350 -0.000 0.000 0.284 87 E C -0.596 175.960 176.600 -0.074 0.000 1.018 87 E CA -0.459 55.899 56.400 -0.070 0.000 0.817 87 E CB 1.709 31.364 29.700 -0.075 0.000 1.078 87 E HN 0.474 nan 8.360 nan 0.000 0.396 88 S N 2.445 118.089 115.700 -0.093 0.000 2.568 88 S HA -0.053 4.417 4.470 -0.000 0.000 0.282 88 S C 0.833 175.390 174.600 -0.072 0.000 1.338 88 S CA 0.033 58.191 58.200 -0.071 0.000 1.045 88 S CB 0.499 63.657 63.200 -0.070 0.000 0.873 88 S HN 0.502 nan 8.310 nan 0.000 0.516 89 E N 2.158 122.322 120.200 -0.059 0.000 2.474 89 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 89 E C 1.427 177.997 176.600 -0.051 0.000 1.041 89 E CA 0.074 56.444 56.400 -0.050 0.000 0.874 89 E CB 0.178 29.852 29.700 -0.043 0.000 0.914 89 E HN 0.552 nan 8.360 nan 0.000 0.498 90 S N 0.510 116.175 115.700 -0.057 0.000 2.489 90 S HA 0.125 4.595 4.470 -0.000 0.000 0.228 90 S C 0.494 175.066 174.600 -0.047 0.000 0.995 90 S CA 0.413 58.582 58.200 -0.052 0.000 0.934 90 S CB 0.365 63.531 63.200 -0.057 0.000 0.771 90 S HN 0.295 nan 8.310 nan 0.000 0.522 91 A N 1.078 123.866 122.820 -0.053 0.000 2.605 91 A HA 0.632 4.952 4.320 -0.000 0.000 0.294 91 A C -3.259 174.288 177.584 -0.062 0.000 1.062 91 A CA -1.463 50.544 52.037 -0.049 0.000 0.682 91 A CB 0.388 19.362 19.000 -0.043 0.000 1.278 91 A HN -0.013 nan 8.150 nan 0.000 0.410 92 P HA 0.421 nan 4.420 nan 0.000 0.271 92 P C 0.902 178.154 177.300 -0.081 0.000 1.216 92 P CA 1.679 64.745 63.100 -0.057 0.000 0.771 92 P CB 0.836 32.517 31.700 -0.032 0.000 0.864 93 G N 1.263 109.989 108.800 -0.124 0.000 2.249 93 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 93 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 93 G C -0.228 174.488 174.900 -0.307 0.000 1.036 93 G CA -0.073 44.914 45.100 -0.189 0.000 0.824 93 G HN 0.515 nan 8.290 nan 0.000 0.504 94 D N -1.008 119.190 120.400 -0.338 0.000 2.269 94 D HA 0.746 5.386 4.640 -0.000 0.000 0.244 94 D C 0.080 176.103 176.300 -0.461 0.000 0.992 94 D CA -0.312 53.520 54.000 -0.280 0.000 0.894 94 D CB 0.850 41.586 40.800 -0.107 0.000 1.248 94 D HN 0.009 nan 8.370 nan 0.000 0.468 95 F N 0.010 119.991 119.950 0.052 0.000 2.538 95 F HA 0.584 5.111 4.527 -0.000 0.000 0.325 95 F C 0.444 176.248 175.800 0.007 0.000 1.066 95 F CA -0.600 57.420 58.000 0.034 0.000 0.946 95 F CB 1.908 40.923 39.000 0.025 0.000 1.199 95 F HN -0.002 nan 8.300 nan 0.000 0.473 96 S N 1.898 117.725 115.700 0.213 0.000 2.549 96 S HA 0.663 5.133 4.470 -0.000 0.000 0.280 96 S C -1.761 172.932 174.600 0.155 0.000 1.109 96 S CA -0.566 57.718 58.200 0.140 0.000 0.905 96 S CB 2.123 65.381 63.200 0.097 0.000 1.081 96 S HN 0.508 nan 8.310 nan 0.000 0.477 97 L N 2.553 123.866 121.223 0.150 0.000 2.313 97 L HA 0.724 5.064 4.340 -0.000 0.000 0.283 97 L C -0.752 176.237 176.870 0.197 0.000 1.013 97 L CA 0.192 55.115 54.840 0.138 0.000 0.816 97 L CB 1.388 43.454 42.059 0.011 0.000 1.236 97 L HN 0.563 nan 8.230 nan 0.000 0.419 98 S N 3.986 119.777 115.700 0.150 0.000 2.473 98 S HA 0.854 5.324 4.470 -0.000 0.000 0.307 98 S C -0.932 173.700 174.600 0.054 0.000 1.094 98 S CA -0.582 57.640 58.200 0.036 0.000 1.070 98 S CB 1.688 64.901 63.200 0.022 0.000 1.019 98 S HN 0.460 nan 8.310 nan 0.000 0.480 99 V N 2.964 122.892 119.914 0.025 0.000 2.760 99 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 99 V C -0.183 175.959 176.094 0.081 0.000 1.077 99 V CA -1.088 61.272 62.300 0.100 0.000 0.910 99 V CB 1.969 33.857 31.823 0.109 0.000 1.008 99 V HN 0.813 nan 8.190 nan 0.000 0.424 100 K N 3.126 123.593 120.400 0.113 0.000 2.276 100 K HA 0.518 4.838 4.320 -0.000 0.000 0.283 100 K C -1.722 175.016 176.600 0.229 0.000 1.044 100 K CA -0.204 56.152 56.287 0.114 0.000 0.944 100 K CB 0.662 33.211 32.500 0.081 0.000 1.012 100 K HN 0.566 nan 8.250 nan 0.000 0.472 101 F N 4.614 124.575 119.950 0.019 0.000 2.730 101 F HA 0.359 4.886 4.527 -0.000 0.000 0.335 101 F C 0.161 175.973 175.800 0.019 0.000 1.212 101 F CA 0.641 58.659 58.000 0.029 0.000 1.016 101 F CB 1.143 40.165 39.000 0.036 0.000 1.290 101 F HN 0.904 nan 8.300 nan 0.000 0.495 102 G N 5.300 113.797 108.800 -0.505 0.000 2.566 102 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.280 102 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.280 102 G C 0.500 175.309 174.900 -0.151 0.000 1.225 102 G CA 0.324 45.197 45.100 -0.379 0.000 0.966 102 G HN 0.659 nan 8.290 nan 0.000 0.560 103 N N 2.588 121.229 118.700 -0.098 0.000 2.370 103 N HA 0.193 4.933 4.740 -0.000 0.000 0.198 103 N C 0.192 175.693 175.510 -0.015 0.000 1.156 103 N CA 1.331 54.352 53.050 -0.048 0.000 0.839 103 N CB -0.054 38.409 38.487 -0.040 0.000 0.989 103 N HN 0.804 nan 8.380 nan 0.000 0.468 104 D N -2.122 118.281 120.400 0.005 0.000 2.533 104 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 104 D C -0.637 175.685 176.300 0.036 0.000 1.056 104 D CA -0.828 53.189 54.000 0.029 0.000 1.054 104 D CB 1.365 42.193 40.800 0.047 0.000 1.400 104 D HN -0.337 nan 8.370 nan 0.000 0.533 105 V N 0.543 120.459 119.914 0.002 0.000 2.444 105 V HA 0.325 4.445 4.120 -0.000 0.000 0.294 105 V C -0.550 175.435 176.094 -0.181 0.000 1.022 105 V CA -0.710 61.542 62.300 -0.081 0.000 0.850 105 V CB 1.219 32.969 31.823 -0.123 0.000 0.992 105 V HN 0.480 nan 8.190 nan 0.000 0.426 106 Q N 3.956 123.660 119.800 -0.160 0.000 2.245 106 Q HA 0.541 4.881 4.340 -0.000 0.000 0.256 106 Q C -1.077 174.722 176.000 -0.335 0.000 0.942 106 Q CA -0.664 55.031 55.803 -0.180 0.000 0.896 106 Q CB 1.961 30.684 28.738 -0.024 0.000 1.272 106 Q HN 0.685 nan 8.270 nan 0.000 0.442 107 H N 1.720 120.701 119.070 -0.149 0.000 2.495 107 H HA 0.419 4.975 4.556 -0.000 0.000 0.348 107 H C -1.095 174.049 175.328 -0.306 0.000 1.113 107 H CA -0.374 55.621 56.048 -0.090 0.000 1.195 107 H CB 0.937 30.652 29.762 -0.078 0.000 1.521 107 H HN 0.453 nan 8.280 nan 0.000 0.509 108 F N 1.494 121.443 119.950 -0.001 0.000 2.507 108 F HA 0.206 4.733 4.527 -0.000 0.000 0.325 108 F C 0.430 176.165 175.800 -0.109 0.000 1.116 108 F CA -1.047 56.881 58.000 -0.119 0.000 0.930 108 F CB 1.715 40.596 39.000 -0.199 0.000 1.146 108 F HN 0.251 nan 8.300 nan 0.000 0.447 109 K N 2.378 122.766 120.400 -0.020 0.000 2.258 109 K HA 0.473 4.793 4.320 -0.000 0.000 0.284 109 K C -1.223 175.329 176.600 -0.081 0.000 1.051 109 K CA -0.258 56.001 56.287 -0.047 0.000 0.923 109 K CB 0.843 33.284 32.500 -0.098 0.000 1.046 109 K HN 0.438 nan 8.250 nan 0.000 0.474 110 V N 6.581 126.483 119.914 -0.021 0.000 2.389 110 V HA 0.168 4.288 4.120 -0.000 0.000 0.264 110 V C 0.091 176.143 176.094 -0.069 0.000 1.049 110 V CA -0.760 61.520 62.300 -0.033 0.000 0.932 110 V CB 0.301 32.158 31.823 0.056 0.000 1.011 110 V HN 0.570 nan 8.190 nan 0.000 0.475 111 L N 5.923 126.940 121.223 -0.343 0.000 2.421 111 L HA 0.602 4.942 4.340 -0.000 0.000 0.263 111 L C 0.421 177.090 176.870 -0.335 0.000 1.122 111 L CA -0.078 54.445 54.840 -0.528 0.000 0.804 111 L CB 0.772 42.075 42.059 -1.261 0.000 1.150 111 L HN 0.570 nan 8.230 nan 0.000 0.457 112 R N 0.360 120.808 120.500 -0.087 0.000 2.686 112 R HA 0.368 4.708 4.340 -0.000 0.000 0.283 112 R C -1.014 175.446 176.300 0.266 0.000 0.978 112 R CA -0.775 55.394 56.100 0.115 0.000 0.897 112 R CB 2.269 32.614 30.300 0.075 0.000 1.192 112 R HN 0.737 nan 8.270 nan 0.000 0.457 113 D N 0.650 121.231 120.400 0.303 0.000 2.549 113 D HA 0.176 4.816 4.640 -0.000 0.000 0.270 113 D C 1.125 177.473 176.300 0.079 0.000 1.181 113 D CA -0.564 53.562 54.000 0.210 0.000 1.070 113 D CB 0.196 41.057 40.800 0.103 0.000 1.154 113 D HN 0.450 nan 8.370 nan 0.000 0.602 114 G N -0.916 107.909 108.800 0.042 0.000 2.432 114 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 114 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 114 G C 1.351 176.251 174.900 0.001 0.000 1.135 114 G CA 1.010 46.121 45.100 0.018 0.000 0.767 114 G HN 0.652 nan 8.290 nan 0.000 0.550 115 A N -0.472 122.342 122.820 -0.010 0.000 2.167 115 A HA 0.443 4.763 4.320 -0.000 0.000 0.214 115 A C 2.045 179.609 177.584 -0.035 0.000 1.151 115 A CA 1.424 53.448 52.037 -0.022 0.000 0.735 115 A CB -0.385 18.596 19.000 -0.031 0.000 0.802 115 A HN 1.610 nan 8.150 nan 0.000 0.467 116 G N -0.974 107.801 108.800 -0.043 0.000 2.159 116 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.227 116 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.227 116 G C 0.151 174.921 174.900 -0.216 0.000 0.986 116 G CA 0.252 45.291 45.100 -0.103 0.000 0.651 116 G HN 0.547 nan 8.290 nan 0.000 0.523 117 K N -0.323 120.010 120.400 -0.111 0.000 2.202 117 K HA 0.524 4.844 4.320 -0.000 0.000 0.264 117 K C -0.271 176.322 176.600 -0.011 0.000 1.010 117 K CA -0.326 55.910 56.287 -0.085 0.000 0.940 117 K CB 0.579 33.083 32.500 0.005 0.000 0.983 117 K HN 0.185 nan 8.250 nan 0.000 0.475 118 Y N 1.321 121.775 120.300 0.255 0.000 2.376 118 Y HA 0.430 4.980 4.550 -0.000 0.000 0.325 118 Y C -0.032 176.127 175.900 0.432 0.000 1.199 118 Y CA -0.622 57.636 58.100 0.263 0.000 1.206 118 Y CB 0.848 39.419 38.460 0.185 0.000 1.229 118 Y HN 0.485 nan 8.280 nan 0.000 0.480 119 F N -1.178 118.964 119.950 0.320 0.000 2.719 119 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 119 F C -1.369 174.513 175.800 0.136 0.000 1.138 119 F CA -1.210 56.934 58.000 0.241 0.000 0.943 119 F CB 0.728 39.788 39.000 0.100 0.000 1.304 119 F HN 0.308 nan 8.300 nan 0.000 0.445 120 L N -0.497 120.850 121.223 0.206 0.000 2.433 120 L HA 0.289 4.629 4.340 -0.000 0.000 0.200 120 L C 0.655 177.359 176.870 -0.276 0.000 1.059 120 L CA 0.582 55.314 54.840 -0.181 0.000 0.835 120 L CB 0.280 42.195 42.059 -0.240 0.000 1.076 120 L HN 0.806 nan 8.230 nan 0.000 0.481 121 W N -2.287 119.231 121.300 0.363 0.000 4.409 121 W HA 0.234 4.894 4.660 0.000 0.000 0.188 121 W C 1.674 178.365 176.519 0.286 0.000 2.080 121 W CA 0.041 57.564 57.345 0.297 0.000 2.369 121 W CB 0.295 29.870 29.460 0.192 0.000 1.412 121 W HN -0.452 nan 8.180 nan 0.000 0.720 122 V N -0.446 119.725 119.914 0.427 0.000 3.103 122 V HA 0.140 4.260 4.120 -0.000 0.000 0.229 122 V C 0.447 176.509 176.094 -0.053 0.000 1.304 122 V CA -0.073 62.294 62.300 0.111 0.000 1.298 122 V CB -0.043 31.829 31.823 0.082 0.000 1.093 122 V HN -0.172 nan 8.190 nan 0.000 0.489 123 V N 2.405 122.300 119.914 -0.031 0.000 2.673 123 V HA 0.076 4.196 4.120 -0.000 0.000 0.303 123 V C 0.122 175.926 176.094 -0.485 0.000 1.046 123 V CA 0.516 62.630 62.300 -0.310 0.000 1.126 123 V CB 0.194 31.765 31.823 -0.419 0.000 0.934 123 V HN 0.402 nan 8.190 nan 0.000 0.487 124 K N 3.720 123.732 120.400 -0.647 0.000 2.208 124 K HA 0.722 5.042 4.320 -0.000 0.000 0.247 124 K C -1.381 174.745 176.600 -0.790 0.000 0.953 124 K CA -0.420 55.565 56.287 -0.503 0.000 0.837 124 K CB 1.922 34.271 32.500 -0.252 0.000 1.131 124 K HN 0.434 nan 8.250 nan 0.000 0.431 125 F N 0.360 120.352 119.950 0.069 0.000 2.576 125 F HA 0.290 4.817 4.527 -0.000 0.000 0.313 125 F C 0.940 176.803 175.800 0.105 0.000 1.078 125 F CA -1.004 57.031 58.000 0.059 0.000 0.921 125 F CB 1.426 40.469 39.000 0.072 0.000 1.232 125 F HN 0.411 nan 8.300 nan 0.000 0.459 126 N N 0.126 118.982 118.700 0.260 0.000 2.467 126 N HA 0.044 4.784 4.740 -0.000 0.000 0.184 126 N C -0.492 175.166 175.510 0.247 0.000 1.106 126 N CA 0.310 53.461 53.050 0.167 0.000 0.892 126 N CB 0.236 38.784 38.487 0.101 0.000 0.969 126 N HN 0.605 nan 8.380 nan 0.000 0.454 127 S N -2.203 113.718 115.700 0.369 0.000 2.588 127 S HA 0.354 4.824 4.470 -0.000 0.000 0.269 127 S C 0.524 175.225 174.600 0.169 0.000 1.157 127 S CA -0.807 57.610 58.200 0.362 0.000 0.824 127 S CB 0.585 63.899 63.200 0.191 0.000 1.126 127 S HN -0.078 nan 8.310 nan 0.000 0.464 128 L N 1.251 122.406 121.223 -0.114 0.000 2.093 128 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 128 L C 2.624 179.355 176.870 -0.232 0.000 1.085 128 L CA 1.546 56.176 54.840 -0.350 0.000 0.755 128 L CB -0.734 41.090 42.059 -0.391 0.000 0.904 128 L HN 0.879 nan 8.230 nan 0.000 0.435 129 N N 0.092 118.779 118.700 -0.023 0.000 2.069 129 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 129 N C 1.761 177.206 175.510 -0.108 0.000 1.031 129 N CA 1.403 54.458 53.050 0.008 0.000 0.852 129 N CB 0.133 38.688 38.487 0.113 0.000 1.018 129 N HN 0.347 nan 8.380 nan 0.000 0.423 130 E N 0.511 120.671 120.200 -0.067 0.000 2.106 130 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 130 E C 2.100 178.454 176.600 -0.410 0.000 0.984 130 E CA 0.598 56.951 56.400 -0.079 0.000 0.806 130 E CB -0.070 29.692 29.700 0.104 0.000 0.750 130 E HN 0.402 nan 8.360 nan 0.000 0.458 131 L N 0.693 121.511 121.223 -0.676 0.000 2.017 131 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 131 L C 2.304 178.757 176.870 -0.695 0.000 1.073 131 L CA 1.118 55.204 54.840 -1.257 0.000 0.745 131 L CB -0.141 41.463 42.059 -0.758 0.000 0.894 131 L HN 0.005 nan 8.230 nan 0.000 0.432 132 V N 0.270 119.831 119.914 -0.588 0.000 2.261 132 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 132 V C 2.225 178.068 176.094 -0.419 0.000 1.047 132 V CA 2.167 64.089 62.300 -0.630 0.000 1.015 132 V CB -0.714 30.517 31.823 -0.986 0.000 0.642 132 V HN 0.517 nan 8.190 nan 0.000 0.446 133 D N -1.174 119.055 120.400 -0.285 0.000 2.123 133 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 133 D C 1.900 178.134 176.300 -0.110 0.000 0.992 133 D CA 1.594 55.513 54.000 -0.135 0.000 0.833 133 D CB -0.350 40.425 40.800 -0.042 0.000 0.954 133 D HN 0.598 nan 8.370 nan 0.000 0.455 134 Y N 1.213 121.338 120.300 -0.292 0.000 2.128 134 Y HA -0.227 4.322 4.550 -0.000 0.000 0.284 134 Y C 2.017 177.716 175.900 -0.336 0.000 1.154 134 Y CA 1.682 59.611 58.100 -0.285 0.000 1.149 134 Y CB -0.275 37.977 38.460 -0.347 0.000 0.976 134 Y HN 0.148 nan 8.280 nan 0.000 0.505 135 H N 0.324 119.283 119.070 -0.185 0.000 2.556 135 H HA 0.115 4.671 4.556 -0.000 0.000 0.273 135 H C 1.706 176.890 175.328 -0.240 0.000 1.030 135 H CA 0.581 56.465 56.048 -0.273 0.000 1.156 135 H CB 0.090 29.664 29.762 -0.312 0.000 1.326 135 H HN 0.487 nan 8.280 nan 0.000 0.609 136 R N -0.073 120.356 120.500 -0.117 0.000 2.173 136 R HA -0.016 4.324 4.340 -0.000 0.000 0.208 136 R C 1.912 178.241 176.300 0.049 0.000 1.035 136 R CA 1.132 57.207 56.100 -0.041 0.000 1.004 136 R CB 0.403 30.667 30.300 -0.059 0.000 0.917 136 R HN 0.202 nan 8.270 nan 0.000 0.462 137 S N -1.521 114.166 115.700 -0.022 0.000 2.520 137 S HA 0.139 4.609 4.470 -0.000 0.000 0.219 137 S C 0.544 175.194 174.600 0.083 0.000 1.028 137 S CA -0.350 57.837 58.200 -0.023 0.000 0.921 137 S CB 0.856 63.988 63.200 -0.113 0.000 0.844 137 S HN -0.115 nan 8.310 nan 0.000 0.495 138 T N 2.270 116.775 114.554 -0.082 0.000 2.824 138 T HA 0.544 4.894 4.350 -0.000 0.000 0.282 138 T C -0.457 174.163 174.700 -0.134 0.000 0.993 138 T CA -0.390 61.615 62.100 -0.160 0.000 0.967 138 T CB 1.740 70.193 68.868 -0.691 0.000 0.960 138 T HN 0.254 nan 8.240 nan 0.000 0.441 139 S N 1.763 117.258 115.700 -0.342 0.000 2.552 139 S HA 0.054 4.524 4.470 -0.000 0.000 0.289 139 S C 1.532 176.011 174.600 -0.202 0.000 1.304 139 S CA -0.568 57.251 58.200 -0.634 0.000 1.063 139 S CB 0.247 63.041 63.200 -0.676 0.000 0.848 139 S HN 0.494 nan 8.310 nan 0.000 0.499 140 V N 3.823 123.523 119.914 -0.357 0.000 2.913 140 V HA 0.043 4.163 4.120 -0.000 0.000 0.260 140 V C 1.164 177.170 176.094 -0.146 0.000 1.098 140 V CA 1.466 63.462 62.300 -0.506 0.000 1.121 140 V CB -0.490 30.823 31.823 -0.850 0.000 0.714 140 V HN 0.790 nan 8.190 nan 0.000 0.487 141 S N -1.025 114.572 115.700 -0.173 0.000 2.541 141 S HA 0.423 4.893 4.470 -0.000 0.000 0.280 141 S C 0.624 175.082 174.600 -0.236 0.000 1.112 141 S CA -0.783 57.333 58.200 -0.141 0.000 0.925 141 S CB 1.990 65.173 63.200 -0.028 0.000 1.067 141 S HN 0.241 nan 8.310 nan 0.000 0.479 142 R N 2.504 122.821 120.500 -0.304 0.000 2.153 142 R HA 0.055 4.395 4.340 -0.000 0.000 0.218 142 R C 0.521 176.718 176.300 -0.172 0.000 1.072 142 R CA 1.169 57.130 56.100 -0.232 0.000 0.990 142 R CB -0.249 29.889 30.300 -0.271 0.000 0.889 142 R HN 0.630 nan 8.270 nan 0.000 0.452 143 N N 0.263 118.860 118.700 -0.172 0.000 2.368 143 N HA -0.016 4.724 4.740 -0.000 0.000 0.176 143 N C -0.142 175.311 175.510 -0.096 0.000 1.021 143 N CA 0.724 53.707 53.050 -0.112 0.000 0.888 143 N CB 0.382 38.813 38.487 -0.093 0.000 0.995 143 N HN 0.300 nan 8.380 nan 0.000 0.437 144 Q N 0.076 119.784 119.800 -0.153 0.000 2.394 144 Q HA 0.343 4.683 4.340 -0.000 0.000 0.273 144 Q C -0.930 174.912 176.000 -0.263 0.000 1.089 144 Q CA -0.750 54.937 55.803 -0.193 0.000 0.812 144 Q CB 1.957 30.479 28.738 -0.361 0.000 1.353 144 Q HN -0.077 nan 8.270 nan 0.000 0.438 145 Q N 2.284 121.982 119.800 -0.171 0.000 2.441 145 Q HA 0.392 4.732 4.340 -0.000 0.000 0.234 145 Q C -0.871 174.949 176.000 -0.301 0.000 1.078 145 Q CA 0.242 55.911 55.803 -0.223 0.000 0.907 145 Q CB 0.182 28.967 28.738 0.079 0.000 1.269 145 Q HN 0.514 nan 8.270 nan 0.000 0.502 146 I N 3.383 123.590 120.570 -0.604 0.000 2.439 146 I HA 0.354 4.524 4.170 -0.000 0.000 0.283 146 I C -0.726 175.043 176.117 -0.580 0.000 1.023 146 I CA -0.645 60.396 61.300 -0.431 0.000 1.100 146 I CB 0.826 38.558 38.000 -0.445 0.000 1.238 146 I HN 0.250 nan 8.210 nan 0.000 0.445 147 F N 5.840 125.760 119.950 -0.049 0.000 2.458 147 F HA 0.482 5.009 4.527 -0.000 0.000 0.336 147 F C 0.258 176.001 175.800 -0.095 0.000 1.114 147 F CA -0.774 57.177 58.000 -0.083 0.000 0.987 147 F CB 1.274 40.241 39.000 -0.055 0.000 1.130 147 F HN 0.151 nan 8.300 nan 0.000 0.458 148 L N 4.998 126.174 121.223 -0.077 0.000 2.453 148 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 148 L C 0.082 176.971 176.870 0.032 0.000 1.182 148 L CA -0.118 54.577 54.840 -0.241 0.000 0.858 148 L CB 0.410 41.931 42.059 -0.898 0.000 1.120 148 L HN 0.724 nan 8.230 nan 0.000 0.474 149 R N 0.725 121.399 120.500 0.289 0.000 2.651 149 R HA 0.437 4.777 4.340 -0.000 0.000 0.278 149 R C -1.526 175.027 176.300 0.422 0.000 1.010 149 R CA -1.076 55.207 56.100 0.306 0.000 0.896 149 R CB 1.537 31.933 30.300 0.160 0.000 1.211 149 R HN 0.339 nan 8.270 nan 0.000 0.456 150 D N 3.533 124.125 120.400 0.320 0.000 2.472 150 D HA 0.080 4.720 4.640 -0.000 0.000 0.237 150 D C 0.984 177.352 176.300 0.114 0.000 1.141 150 D CA 0.078 54.190 54.000 0.188 0.000 0.875 150 D CB 0.667 41.588 40.800 0.202 0.000 1.192 150 D HN 0.508 nan 8.370 nan 0.000 0.450 151 I N -1.582 119.013 120.570 0.042 0.000 3.112 151 I HA 0.106 4.276 4.170 -0.000 0.000 0.284 151 I C 0.284 176.460 176.117 0.099 0.000 1.227 151 I CA -0.152 61.188 61.300 0.067 0.000 1.369 151 I CB 0.379 38.405 38.000 0.044 0.000 1.376 151 I HN 0.138 nan 8.210 nan 0.000 0.608 152 E N 3.162 123.425 120.200 0.105 0.000 2.183 152 E HA 0.427 4.777 4.350 -0.000 0.000 0.271 152 E C -1.149 175.502 176.600 0.084 0.000 0.919 152 E CA -0.736 55.724 56.400 0.099 0.000 0.781 152 E CB 2.018 31.790 29.700 0.120 0.000 1.140 152 E HN 0.593 nan 8.360 nan 0.000 0.402 153 Q N 0.000 119.843 119.800 0.072 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 153 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481