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 3gla_1_B DATA FIRST_RESID 41 DATA SEQUENCE QWVPRVDIKE EVNHFVLYAD LPGIDPSQIE VQMDKGILSI RGERKSESST DATA SEQUENCE ETERFSRIER RYGSFHRRFA LPDSADADGI TAAGRNGVLE IRIPKRPAA 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 41 Q HA 0.000 nan 4.340 nan 0.000 0.214 41 Q C 0.000 176.113 176.000 0.189 0.000 1.003 41 Q CA 0.000 55.851 55.803 0.081 0.000 1.022 41 Q CB 0.000 28.780 28.738 0.071 0.000 1.108 42 W N 4.990 126.299 121.300 0.014 0.000 2.338 42 W HA 0.642 5.302 4.660 0.000 0.000 0.307 42 W C -1.091 175.471 176.519 0.071 0.000 1.167 42 W CA -0.774 56.592 57.345 0.035 0.000 1.208 42 W CB 0.748 30.250 29.460 0.069 0.000 1.228 42 W HN 0.293 nan 8.180 nan 0.000 0.499 43 V N 9.865 129.872 119.914 0.155 0.000 2.305 43 V HA 0.234 4.354 4.120 -0.000 0.000 0.275 43 V C -1.880 174.116 176.094 -0.163 0.000 1.020 43 V CA -1.782 60.493 62.300 -0.041 0.000 0.811 43 V CB 0.942 32.788 31.823 0.039 0.000 1.031 43 V HN 0.404 nan 8.190 nan 0.000 0.439 44 P HA 0.290 nan 4.420 nan 0.000 0.271 44 P C -0.124 177.075 177.300 -0.169 0.000 1.216 44 P CA -0.178 62.614 63.100 -0.513 0.000 0.771 44 P CB 0.652 31.720 31.700 -1.053 0.000 0.864 45 R N 1.308 121.781 120.500 -0.046 0.000 2.490 45 R HA 0.480 4.820 4.340 -0.000 0.000 0.280 45 R C -0.404 175.886 176.300 -0.016 0.000 1.077 45 R CA -0.484 55.618 56.100 0.003 0.000 1.065 45 R CB 0.583 30.900 30.300 0.029 0.000 1.003 45 R HN 0.258 nan 8.270 nan 0.000 0.470 46 V N 2.676 122.582 119.914 -0.013 0.000 2.789 46 V HA 0.242 4.361 4.120 -0.000 0.000 0.311 46 V C -0.852 175.204 176.094 -0.062 0.000 1.073 46 V CA -0.892 61.359 62.300 -0.082 0.000 0.921 46 V CB 2.367 34.039 31.823 -0.250 0.000 1.009 46 V HN 0.714 nan 8.190 nan 0.000 0.426 47 D N 3.233 123.631 120.400 -0.003 0.000 2.269 47 D HA 0.717 5.357 4.640 -0.000 0.000 0.244 47 D C -0.698 175.633 176.300 0.051 0.000 0.992 47 D CA -0.122 53.902 54.000 0.041 0.000 0.894 47 D CB 2.507 43.364 40.800 0.095 0.000 1.248 47 D HN 0.317 nan 8.370 nan 0.000 0.468 48 I N 0.854 121.442 120.570 0.030 0.000 2.569 48 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 48 I C -0.331 175.853 176.117 0.111 0.000 1.088 48 I CA -0.753 60.558 61.300 0.018 0.000 1.047 48 I CB 2.393 40.349 38.000 -0.074 0.000 1.237 48 I HN -0.037 nan 8.210 nan 0.000 0.421 49 K N 5.332 125.823 120.400 0.151 0.000 2.371 49 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 49 K C -1.151 175.533 176.600 0.141 0.000 0.934 49 K CA -0.574 55.803 56.287 0.150 0.000 0.798 49 K CB 2.389 35.002 32.500 0.190 0.000 1.204 49 K HN 0.658 nan 8.250 nan 0.000 0.427 50 E N 3.608 123.844 120.200 0.059 0.000 2.092 50 E HA 0.142 4.492 4.350 -0.000 0.000 0.271 50 E C -0.969 175.511 176.600 -0.201 0.000 0.919 50 E CA -0.355 55.930 56.400 -0.191 0.000 0.760 50 E CB 1.062 30.672 29.700 -0.150 0.000 1.106 50 E HN 0.513 nan 8.360 nan 0.000 0.408 51 E N 2.205 122.266 120.200 -0.232 0.000 2.330 51 E HA 0.129 4.478 4.350 -0.000 0.000 0.256 51 E C 0.946 177.436 176.600 -0.183 0.000 1.146 51 E CA -0.661 55.664 56.400 -0.125 0.000 0.945 51 E CB 1.368 31.049 29.700 -0.032 0.000 1.182 51 E HN 0.323 nan 8.360 nan 0.000 0.480 52 V N 0.894 120.749 119.914 -0.099 0.000 2.358 52 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 52 V C 1.083 177.092 176.094 -0.142 0.000 1.047 52 V CA 2.034 64.270 62.300 -0.106 0.000 1.035 52 V CB -0.581 31.208 31.823 -0.056 0.000 0.658 52 V HN 0.558 nan 8.190 nan 0.000 0.452 53 N N -2.263 116.366 118.700 -0.119 0.000 2.220 53 N HA 0.130 4.870 4.740 -0.000 0.000 0.195 53 N C 0.014 175.243 175.510 -0.468 0.000 1.123 53 N CA 0.040 52.941 53.050 -0.249 0.000 0.874 53 N CB 0.451 38.799 38.487 -0.231 0.000 0.995 53 N HN 0.491 nan 8.380 nan 0.000 0.498 54 H N -1.019 117.931 119.070 -0.199 0.000 3.046 54 H HA 0.197 4.753 4.556 0.000 0.000 0.361 54 H C -1.307 173.828 175.328 -0.323 0.000 1.235 54 H CA -0.659 55.304 56.048 -0.142 0.000 1.146 54 H CB 1.130 30.854 29.762 -0.063 0.000 1.859 54 H HN -0.141 nan 8.280 nan 0.000 0.548 55 F N 0.643 120.654 119.950 0.102 0.000 2.399 55 F HA 0.447 4.973 4.527 -0.001 0.000 0.328 55 F C 0.367 176.149 175.800 -0.030 0.000 1.084 55 F CA -0.587 57.429 58.000 0.027 0.000 1.053 55 F CB 1.425 40.425 39.000 0.001 0.000 1.209 55 F HN 0.046 nan 8.300 nan 0.000 0.502 56 V N 3.535 123.496 119.914 0.079 0.000 2.638 56 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 56 V C -0.928 174.978 176.094 -0.314 0.000 1.052 56 V CA -0.818 61.362 62.300 -0.198 0.000 0.885 56 V CB 2.012 33.617 31.823 -0.364 0.000 0.999 56 V HN 0.618 nan 8.190 nan 0.000 0.424 57 L N 5.025 126.017 121.223 -0.384 0.000 2.322 57 L HA 0.704 5.044 4.340 -0.000 0.000 0.281 57 L C -1.647 174.955 176.870 -0.446 0.000 1.014 57 L CA -0.343 54.288 54.840 -0.349 0.000 0.815 57 L CB 1.532 43.428 42.059 -0.272 0.000 1.247 57 L HN 0.631 nan 8.230 nan 0.000 0.421 58 Y N 3.980 124.216 120.300 -0.107 0.000 2.328 58 Y HA 0.715 5.265 4.550 -0.000 0.000 0.336 58 Y C 0.159 176.001 175.900 -0.097 0.000 0.960 58 Y CA -0.650 57.405 58.100 -0.076 0.000 1.134 58 Y CB 1.987 40.413 38.460 -0.057 0.000 1.166 58 Y HN 0.623 nan 8.280 nan 0.000 0.464 59 A N 2.269 125.118 122.820 0.048 0.000 2.355 59 A HA 0.589 4.909 4.320 -0.000 0.000 0.317 59 A C -1.260 176.318 177.584 -0.011 0.000 1.094 59 A CA -0.859 51.165 52.037 -0.022 0.000 0.764 59 A CB 0.688 19.649 19.000 -0.066 0.000 1.230 59 A HN 0.643 nan 8.150 nan 0.000 0.448 60 D N 2.163 122.549 120.400 -0.023 0.000 2.365 60 D HA 0.420 5.059 4.640 -0.000 0.000 0.237 60 D C -0.483 175.816 176.300 -0.002 0.000 1.190 60 D CA 0.545 54.555 54.000 0.016 0.000 0.867 60 D CB 0.748 41.574 40.800 0.043 0.000 1.050 60 D HN 0.375 nan 8.370 nan 0.000 0.491 61 L N 5.205 126.446 121.223 0.030 0.000 2.732 61 L HA 0.263 4.603 4.340 -0.000 0.000 0.246 61 L C -2.223 174.773 176.870 0.210 0.000 1.407 61 L CA -1.517 53.367 54.840 0.074 0.000 0.861 61 L CB 1.173 43.188 42.059 -0.073 0.000 1.161 61 L HN 0.075 nan 8.230 nan 0.000 0.510 62 P HA 0.146 nan 4.420 nan 0.000 0.271 62 P C 0.810 178.189 177.300 0.131 0.000 1.216 62 P CA 0.660 63.843 63.100 0.138 0.000 0.776 62 P CB 1.475 33.230 31.700 0.092 0.000 0.881 63 G N 2.051 110.907 108.800 0.092 0.000 2.141 63 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.231 63 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.231 63 G C -0.129 174.839 174.900 0.112 0.000 0.984 63 G CA -0.273 44.865 45.100 0.063 0.000 0.660 63 G HN 0.517 nan 8.290 nan 0.000 0.525 64 I N 0.938 121.601 120.570 0.156 0.000 2.498 64 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 64 I C -0.683 175.512 176.117 0.131 0.000 1.032 64 I CA -1.052 60.355 61.300 0.179 0.000 1.073 64 I CB 1.707 39.875 38.000 0.280 0.000 1.251 64 I HN -0.104 nan 8.210 nan 0.000 0.426 65 D N 7.598 128.061 120.400 0.105 0.000 2.424 65 D HA 0.088 4.728 4.640 -0.000 0.000 0.244 65 D C -1.553 174.800 176.300 0.089 0.000 1.134 65 D CA -1.117 52.932 54.000 0.082 0.000 0.881 65 D CB 1.434 42.271 40.800 0.063 0.000 1.191 65 D HN 0.240 nan 8.370 nan 0.000 0.445 66 P HA -0.165 nan 4.420 nan 0.000 0.218 66 P C 1.367 178.707 177.300 0.067 0.000 1.148 66 P CA 1.225 64.369 63.100 0.073 0.000 0.822 66 P CB 0.108 31.840 31.700 0.054 0.000 0.784 67 S N -1.333 114.400 115.700 0.054 0.000 2.474 67 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 67 S C 1.677 176.304 174.600 0.046 0.000 0.997 67 S CA 0.741 58.966 58.200 0.043 0.000 0.949 67 S CB -0.862 62.359 63.200 0.034 0.000 0.766 67 S HN 0.112 nan 8.310 nan 0.000 0.517 68 Q N 0.424 120.263 119.800 0.065 0.000 2.360 68 Q HA 0.389 4.729 4.340 -0.000 0.000 0.202 68 Q C -0.078 175.970 176.000 0.079 0.000 0.915 68 Q CA 0.141 55.984 55.803 0.067 0.000 0.943 68 Q CB 0.034 28.825 28.738 0.087 0.000 1.064 68 Q HN 0.646 nan 8.270 nan 0.000 0.511 69 I N 1.339 121.967 120.570 0.098 0.000 2.331 69 I HA 0.126 4.296 4.170 -0.000 0.000 0.292 69 I C 0.320 176.468 176.117 0.051 0.000 0.998 69 I CA -0.482 60.895 61.300 0.130 0.000 1.267 69 I CB 1.256 39.371 38.000 0.192 0.000 1.386 69 I HN -0.100 nan 8.210 nan 0.000 0.476 70 E N 6.047 126.239 120.200 -0.013 0.000 2.167 70 E HA 0.417 4.767 4.350 -0.000 0.000 0.284 70 E C -1.393 175.199 176.600 -0.013 0.000 1.016 70 E CA -0.495 55.880 56.400 -0.041 0.000 0.817 70 E CB 1.110 30.740 29.700 -0.116 0.000 1.080 70 E HN 0.358 nan 8.360 nan 0.000 0.397 71 V N 5.330 125.250 119.914 0.010 0.000 2.459 71 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 71 V C -0.271 175.833 176.094 0.017 0.000 1.029 71 V CA -0.612 61.707 62.300 0.032 0.000 0.874 71 V CB 1.560 33.406 31.823 0.039 0.000 0.985 71 V HN 0.757 nan 8.190 nan 0.000 0.438 72 Q N 3.971 123.786 119.800 0.025 0.000 2.377 72 Q HA 0.657 4.997 4.340 -0.000 0.000 0.279 72 Q C -1.234 174.784 176.000 0.030 0.000 1.049 72 Q CA -0.651 55.162 55.803 0.017 0.000 0.825 72 Q CB 3.422 32.161 28.738 0.002 0.000 1.401 72 Q HN 0.730 nan 8.270 nan 0.000 0.404 73 M N 2.000 121.612 119.600 0.020 0.000 2.267 73 M HA 0.449 4.929 4.480 -0.000 0.000 0.289 73 M C -2.210 174.094 176.300 0.007 0.000 1.043 73 M CA -0.350 54.961 55.300 0.017 0.000 0.928 73 M CB 1.834 34.442 32.600 0.013 0.000 1.613 73 M HN 0.629 nan 8.290 nan 0.000 0.450 74 D N 3.035 123.437 120.400 0.003 0.000 2.859 74 D HA 0.381 5.021 4.640 -0.000 0.000 0.223 74 D C -1.026 175.268 176.300 -0.009 0.000 1.218 74 D CA 0.100 54.099 54.000 -0.002 0.000 0.850 74 D CB 1.627 42.427 40.800 -0.000 0.000 1.656 74 D HN 0.697 nan 8.370 nan 0.000 0.484 75 K N 2.024 122.418 120.400 -0.011 0.000 3.069 75 K HA -0.151 4.168 4.320 -0.000 0.000 0.267 75 K C 0.817 177.404 176.600 -0.022 0.000 1.082 75 K CA 0.826 57.104 56.287 -0.015 0.000 0.782 75 K CB -1.534 30.957 32.500 -0.016 0.000 1.230 75 K HN 0.904 nan 8.250 nan 0.000 0.488 76 G N -0.321 108.464 108.800 -0.026 0.000 2.162 76 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 76 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 76 G C 0.112 174.985 174.900 -0.046 0.000 0.976 76 G CA 0.439 45.514 45.100 -0.043 0.000 0.655 76 G HN 0.388 nan 8.290 nan 0.000 0.533 77 I N 0.652 121.206 120.570 -0.028 0.000 2.382 77 I HA 0.460 4.630 4.170 -0.000 0.000 0.286 77 I C -0.005 176.119 176.117 0.011 0.000 1.002 77 I CA -1.104 60.185 61.300 -0.019 0.000 1.135 77 I CB 1.609 39.589 38.000 -0.033 0.000 1.288 77 I HN 0.071 nan 8.210 nan 0.000 0.448 78 L N 6.668 127.922 121.223 0.051 0.000 2.305 78 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 78 L C 0.028 176.995 176.870 0.162 0.000 1.085 78 L CA 0.605 55.505 54.840 0.100 0.000 0.813 78 L CB 1.372 43.498 42.059 0.112 0.000 1.157 78 L HN 0.593 nan 8.230 nan 0.000 0.436 79 S N 6.088 121.872 115.700 0.140 0.000 2.500 79 S HA 0.781 5.251 4.470 -0.000 0.000 0.301 79 S C -0.624 174.085 174.600 0.182 0.000 1.092 79 S CA -0.819 57.483 58.200 0.171 0.000 1.030 79 S CB 0.736 64.037 63.200 0.168 0.000 1.031 79 S HN 0.628 nan 8.310 nan 0.000 0.483 80 I N 2.544 123.267 120.570 0.254 0.000 2.509 80 I HA 0.834 5.004 4.170 -0.000 0.000 0.293 80 I C -0.626 175.572 176.117 0.135 0.000 1.020 80 I CA -1.039 60.404 61.300 0.238 0.000 1.088 80 I CB 1.913 40.130 38.000 0.363 0.000 1.267 80 I HN 0.851 nan 8.210 nan 0.000 0.430 81 R N 3.766 124.154 120.500 -0.187 0.000 2.680 81 R HA 0.957 5.297 4.340 -0.000 0.000 0.269 81 R C -0.811 174.888 176.300 -1.002 0.000 1.026 81 R CA -0.691 54.948 56.100 -0.768 0.000 0.889 81 R CB 1.997 31.830 30.300 -0.779 0.000 1.241 81 R HN 1.066 nan 8.270 nan 0.000 0.463 82 G N 0.520 108.401 108.800 -1.532 0.000 2.336 82 G HA2 0.317 4.277 3.960 -0.000 0.000 0.286 82 G HA3 0.317 4.277 3.960 -0.000 0.000 0.286 82 G C -1.863 172.732 174.900 -0.509 0.000 1.269 82 G CA -0.541 44.108 45.100 -0.751 0.000 0.873 82 G HN 0.742 nan 8.290 nan 0.000 0.494 83 E N -0.805 119.460 120.200 0.107 0.000 2.335 83 E HA 0.600 4.949 4.350 -0.000 0.000 0.280 83 E C -0.805 176.068 176.600 0.455 0.000 0.918 83 E CA -0.776 55.799 56.400 0.292 0.000 0.765 83 E CB 2.073 31.853 29.700 0.134 0.000 1.218 83 E HN 0.678 nan 8.360 nan 0.000 0.425 84 R N 3.276 124.099 120.500 0.539 0.000 2.599 84 R HA 0.434 4.774 4.340 -0.000 0.000 0.295 84 R C -0.787 175.647 176.300 0.224 0.000 0.963 84 R CA -0.788 55.527 56.100 0.358 0.000 0.883 84 R CB 0.896 31.317 30.300 0.202 0.000 1.171 84 R HN 0.278 nan 8.270 nan 0.000 0.450 85 K N 1.196 121.662 120.400 0.110 0.000 2.090 85 K HA 0.341 4.661 4.320 -0.000 0.000 0.249 85 K C -0.590 175.898 176.600 -0.187 0.000 0.995 85 K CA -0.505 55.796 56.287 0.022 0.000 0.914 85 K CB 1.755 34.250 32.500 -0.008 0.000 1.057 85 K HN 0.582 nan 8.250 nan 0.000 0.462 86 S N -0.057 115.355 115.700 -0.480 0.000 2.549 86 S HA 0.226 4.696 4.470 -0.000 0.000 0.280 86 S C 0.153 174.478 174.600 -0.459 0.000 1.109 86 S CA -0.554 57.281 58.200 -0.609 0.000 0.905 86 S CB 1.056 63.479 63.200 -1.295 0.000 1.081 86 S HN 0.457 nan 8.310 nan 0.000 0.477 87 E N 1.297 121.337 120.200 -0.267 0.000 2.333 87 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 87 E C 1.814 178.282 176.600 -0.220 0.000 1.007 87 E CA 1.360 57.695 56.400 -0.109 0.000 0.845 87 E CB -0.065 29.681 29.700 0.078 0.000 0.766 87 E HN 0.646 nan 8.360 nan 0.000 0.507 88 S N -0.205 115.111 115.700 -0.641 0.000 2.515 88 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 88 S C 1.864 176.043 174.600 -0.702 0.000 0.987 88 S CA 0.776 58.226 58.200 -1.249 0.000 0.936 88 S CB -0.259 62.224 63.200 -1.195 0.000 0.766 88 S HN 0.273 nan 8.310 nan 0.000 0.528 89 S N 0.260 115.684 115.700 -0.459 0.000 2.527 89 S HA 0.113 4.583 4.470 -0.000 0.000 0.222 89 S C 0.559 175.097 174.600 -0.103 0.000 0.985 89 S CA -0.110 57.963 58.200 -0.212 0.000 0.921 89 S CB -0.531 62.589 63.200 -0.134 0.000 0.772 89 S HN 0.394 nan 8.310 nan 0.000 0.529 90 T N 3.205 117.713 114.554 -0.077 0.000 2.767 90 T HA 0.385 4.734 4.350 -0.000 0.000 0.284 90 T C -0.604 174.164 174.700 0.114 0.000 0.973 90 T CA -0.318 61.794 62.100 0.022 0.000 0.996 90 T CB 0.944 69.831 68.868 0.031 0.000 0.927 90 T HN 0.197 nan 8.240 nan 0.000 0.456 91 E N 1.514 121.772 120.200 0.096 0.000 2.320 91 E HA -0.163 4.187 4.350 -0.000 0.000 0.234 91 E C 1.117 177.862 176.600 0.243 0.000 1.183 91 E CA 0.617 57.097 56.400 0.132 0.000 0.713 91 E CB -2.089 27.686 29.700 0.124 0.000 1.226 91 E HN 0.799 nan 8.360 nan 0.000 0.382 92 T N 0.151 114.796 114.554 0.151 0.000 2.833 92 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 92 T C 1.623 176.463 174.700 0.234 0.000 1.054 92 T CA 1.552 63.729 62.100 0.127 0.000 1.135 92 T CB -0.036 68.825 68.868 -0.012 0.000 0.869 92 T HN 0.478 nan 8.240 nan 0.000 0.466 93 E N 1.851 122.140 120.200 0.149 0.000 2.333 93 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 93 E C 1.704 178.375 176.600 0.118 0.000 1.007 93 E CA 0.871 57.339 56.400 0.114 0.000 0.845 93 E CB -0.279 29.460 29.700 0.066 0.000 0.766 93 E HN 0.446 nan 8.360 nan 0.000 0.507 94 R N -0.198 120.386 120.500 0.140 0.000 2.297 94 R HA 0.186 4.526 4.340 -0.000 0.000 0.197 94 R C 0.060 176.324 176.300 -0.059 0.000 0.943 94 R CA -0.134 55.972 56.100 0.011 0.000 1.038 94 R CB -0.015 30.244 30.300 -0.068 0.000 0.957 94 R HN 0.085 nan 8.270 nan 0.000 0.484 95 F N 0.971 120.913 119.950 -0.014 0.000 2.427 95 F HA -0.015 4.512 4.527 -0.000 0.000 0.352 95 F C 1.705 177.499 175.800 -0.010 0.000 1.100 95 F CA -0.067 57.923 58.000 -0.016 0.000 1.191 95 F CB 1.397 40.386 39.000 -0.019 0.000 1.128 95 F HN -0.054 nan 8.300 nan 0.000 0.533 96 S N 2.815 118.566 115.700 0.084 0.000 2.535 96 S HA 0.193 4.663 4.470 -0.000 0.000 0.214 96 S C 0.444 175.098 174.600 0.091 0.000 0.980 96 S CA -0.377 57.863 58.200 0.067 0.000 0.907 96 S CB 0.121 63.327 63.200 0.010 0.000 0.790 96 S HN 0.687 nan 8.310 nan 0.000 0.510 97 R N 0.182 120.774 120.500 0.153 0.000 2.515 97 R HA 0.604 4.943 4.340 -0.000 0.000 0.278 97 R C -2.245 174.164 176.300 0.181 0.000 1.107 97 R CA -0.546 55.630 56.100 0.127 0.000 0.945 97 R CB 1.103 31.453 30.300 0.084 0.000 1.219 97 R HN 0.323 nan 8.270 nan 0.000 0.434 98 I N 4.509 125.138 120.570 0.099 0.000 2.478 98 I HA 0.256 4.425 4.170 -0.000 0.000 0.287 98 I C 0.381 176.509 176.117 0.018 0.000 1.042 98 I CA -0.246 61.073 61.300 0.032 0.000 1.067 98 I CB 2.188 40.148 38.000 -0.067 0.000 1.233 98 I HN 0.843 nan 8.210 nan 0.000 0.431 99 E N 4.265 124.472 120.200 0.012 0.000 2.673 99 E HA 0.243 4.592 4.350 -0.000 0.000 0.215 99 E C 0.053 176.652 176.600 -0.001 0.000 0.935 99 E CA -0.588 55.819 56.400 0.011 0.000 1.341 99 E CB 0.478 30.189 29.700 0.018 0.000 1.277 99 E HN 0.424 nan 8.360 nan 0.000 0.667 100 R N 1.867 122.355 120.500 -0.020 0.000 2.491 100 R HA 0.303 4.643 4.340 -0.000 0.000 0.283 100 R C -0.038 176.240 176.300 -0.036 0.000 1.072 100 R CA -0.373 55.691 56.100 -0.060 0.000 1.048 100 R CB 0.726 30.966 30.300 -0.100 0.000 0.983 100 R HN 0.010 nan 8.270 nan 0.000 0.450 101 R N 2.569 122.968 120.500 -0.169 0.000 2.500 101 R HA 0.314 4.654 4.340 -0.000 0.000 0.277 101 R C -0.300 175.740 176.300 -0.432 0.000 1.026 101 R CA -0.275 55.693 56.100 -0.219 0.000 1.058 101 R CB 0.965 31.165 30.300 -0.166 0.000 1.078 101 R HN 0.691 nan 8.270 nan 0.000 0.509 102 Y N -3.051 117.016 120.300 -0.388 0.000 2.953 102 Y HA 0.572 5.122 4.550 -0.000 0.000 0.321 102 Y C 0.201 176.127 175.900 0.044 0.000 1.514 102 Y CA -0.544 57.330 58.100 -0.377 0.000 1.091 102 Y CB 0.371 38.641 38.460 -0.317 0.000 1.700 102 Y HN 0.860 nan 8.280 nan 0.000 0.436 103 G N 0.930 109.856 108.800 0.209 0.000 2.545 103 G HA2 0.146 4.106 3.960 -0.000 0.000 0.216 103 G HA3 0.146 4.106 3.960 -0.000 0.000 0.216 103 G C -0.637 174.482 174.900 0.366 0.000 1.314 103 G CA -0.430 44.774 45.100 0.173 0.000 0.906 103 G HN 1.637 nan 8.290 nan 0.000 0.563 104 S N -0.240 115.596 115.700 0.227 0.000 2.601 104 S HA 0.816 5.286 4.470 -0.000 0.000 0.271 104 S C -0.234 174.541 174.600 0.292 0.000 1.305 104 S CA 0.489 58.798 58.200 0.182 0.000 1.022 104 S CB 1.314 64.536 63.200 0.037 0.000 0.940 104 S HN 1.938 nan 8.310 nan 0.000 0.525 105 F N -1.455 118.539 119.950 0.073 0.000 2.613 105 F HA 0.811 5.338 4.527 -0.000 0.000 0.314 105 F C -0.874 174.940 175.800 0.023 0.000 1.075 105 F CA -1.000 56.983 58.000 -0.027 0.000 0.945 105 F CB 1.491 40.288 39.000 -0.339 0.000 1.310 105 F HN 0.785 nan 8.300 nan 0.000 0.467 106 H N 1.441 120.517 119.070 0.011 0.000 3.188 106 H HA 0.506 5.061 4.556 -0.000 0.000 0.325 106 H C -1.713 173.597 175.328 -0.029 0.000 1.033 106 H CA -1.100 54.903 56.048 -0.076 0.000 1.443 106 H CB 1.268 30.948 29.762 -0.137 0.000 1.968 106 H HN 0.888 nan 8.280 nan 0.000 0.449 107 R N 3.740 124.355 120.500 0.191 0.000 2.807 107 R HA 0.686 5.026 4.340 -0.000 0.000 0.276 107 R C -0.480 175.622 176.300 -0.330 0.000 0.979 107 R CA -1.124 54.859 56.100 -0.195 0.000 0.928 107 R CB 2.614 32.842 30.300 -0.121 0.000 1.191 107 R HN 0.509 nan 8.270 nan 0.000 0.471 108 R N 1.444 121.502 120.500 -0.737 0.000 2.686 108 R HA 0.459 4.799 4.340 -0.000 0.000 0.286 108 R C -1.313 174.410 176.300 -0.962 0.000 0.969 108 R CA -0.605 55.148 56.100 -0.579 0.000 0.898 108 R CB 1.629 31.704 30.300 -0.376 0.000 1.183 108 R HN 0.383 nan 8.270 nan 0.000 0.456 109 F N 1.212 121.137 119.950 -0.041 0.000 2.577 109 F HA 0.405 4.932 4.527 -0.001 0.000 0.344 109 F C 0.287 176.040 175.800 -0.078 0.000 1.145 109 F CA -0.873 57.094 58.000 -0.055 0.000 0.996 109 F CB 1.822 40.791 39.000 -0.051 0.000 1.248 109 F HN 0.556 nan 8.300 nan 0.000 0.447 110 A N 4.777 127.613 122.820 0.027 0.000 2.520 110 A HA 0.601 4.921 4.320 -0.000 0.000 0.245 110 A C -0.411 177.147 177.584 -0.043 0.000 1.072 110 A CA 0.082 52.108 52.037 -0.017 0.000 0.761 110 A CB 0.234 19.216 19.000 -0.030 0.000 1.004 110 A HN 0.819 nan 8.150 nan 0.000 0.499 111 L N 2.663 123.807 121.223 -0.132 0.000 2.303 111 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 111 L C -2.146 174.566 176.870 -0.263 0.000 1.011 111 L CA -2.299 52.358 54.840 -0.305 0.000 0.818 111 L CB 1.839 43.600 42.059 -0.496 0.000 1.326 111 L HN 0.440 nan 8.230 nan 0.000 0.435 112 P HA 0.025 nan 4.420 nan 0.000 0.268 112 P C -0.300 176.958 177.300 -0.069 0.000 1.208 112 P CA -0.173 62.873 63.100 -0.089 0.000 0.777 112 P CB 0.512 32.271 31.700 0.098 0.000 0.875 113 D N -0.094 120.305 120.400 -0.003 0.000 2.265 113 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 113 D C 1.693 178.018 176.300 0.041 0.000 0.977 113 D CA 1.441 55.446 54.000 0.008 0.000 0.871 113 D CB -0.380 40.429 40.800 0.016 0.000 0.925 113 D HN 0.368 nan 8.370 nan 0.000 0.485 114 S N -0.395 115.366 115.700 0.102 0.000 2.474 114 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 114 S C 1.133 175.852 174.600 0.198 0.000 0.997 114 S CA 0.308 58.600 58.200 0.154 0.000 0.949 114 S CB -0.145 63.185 63.200 0.216 0.000 0.766 114 S HN 0.221 nan 8.310 nan 0.000 0.517 115 A N 1.639 124.550 122.820 0.153 0.000 2.388 115 A HA 0.454 4.774 4.320 -0.000 0.000 0.257 115 A C -0.102 177.522 177.584 0.067 0.000 1.095 115 A CA -0.345 51.779 52.037 0.145 0.000 0.791 115 A CB 0.191 19.050 19.000 -0.235 0.000 1.029 115 A HN 0.304 nan 8.150 nan 0.000 0.489 116 D N 2.097 122.547 120.400 0.083 0.000 2.441 116 D HA 0.504 5.144 4.640 -0.000 0.000 0.231 116 D C 0.974 177.296 176.300 0.036 0.000 1.073 116 D CA 0.272 54.298 54.000 0.044 0.000 0.850 116 D CB 1.332 42.156 40.800 0.040 0.000 1.062 116 D HN 0.452 nan 8.370 nan 0.000 0.524 117 A N 3.822 126.653 122.820 0.019 0.000 1.978 117 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 117 A C 1.522 179.118 177.584 0.020 0.000 1.170 117 A CA 1.222 53.268 52.037 0.015 0.000 0.636 117 A CB -0.062 18.941 19.000 0.005 0.000 0.810 117 A HN 0.528 nan 8.150 nan 0.000 0.448 118 D N -0.602 119.810 120.400 0.019 0.000 2.312 118 D HA 0.014 4.654 4.640 -0.000 0.000 0.211 118 D C 1.631 177.946 176.300 0.025 0.000 0.964 118 D CA 1.165 55.176 54.000 0.018 0.000 0.877 118 D CB -0.273 40.536 40.800 0.014 0.000 0.924 118 D HN 0.458 nan 8.370 nan 0.000 0.515 119 G N -0.054 108.766 108.800 0.034 0.000 3.233 119 G HA2 0.173 4.133 3.960 -0.000 0.000 0.234 119 G HA3 0.173 4.133 3.960 -0.000 0.000 0.234 119 G C 0.640 175.574 174.900 0.057 0.000 1.137 119 G CA -0.351 44.776 45.100 0.045 0.000 0.763 119 G HN 0.146 nan 8.290 nan 0.000 0.549 120 I N 2.315 122.914 120.570 0.047 0.000 2.752 120 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 120 I C 0.985 177.123 176.117 0.035 0.000 1.188 120 I CA 0.417 61.745 61.300 0.047 0.000 1.427 120 I CB 1.115 39.135 38.000 0.034 0.000 1.365 120 I HN 0.137 nan 8.210 nan 0.000 0.585 121 T N 2.652 117.223 114.554 0.028 0.000 2.916 121 T HA 0.894 5.243 4.350 -0.000 0.000 0.292 121 T C -0.773 173.925 174.700 -0.004 0.000 1.064 121 T CA -0.907 61.200 62.100 0.012 0.000 1.011 121 T CB 2.144 71.016 68.868 0.006 0.000 1.152 121 T HN 0.777 nan 8.240 nan 0.000 0.510 122 A N 0.137 122.955 122.820 -0.004 0.000 2.547 122 A HA 0.940 5.259 4.320 -0.000 0.000 0.297 122 A C -0.869 176.714 177.584 -0.001 0.000 1.056 122 A CA -0.579 51.453 52.037 -0.009 0.000 0.688 122 A CB 1.273 20.275 19.000 0.004 0.000 1.282 122 A HN 1.849 nan 8.150 nan 0.000 0.400 123 A N 0.425 123.244 122.820 -0.003 0.000 2.549 123 A HA 0.934 5.254 4.320 -0.000 0.000 0.297 123 A C -0.161 177.435 177.584 0.020 0.000 1.061 123 A CA -0.058 51.985 52.037 0.009 0.000 0.690 123 A CB 1.631 20.634 19.000 0.005 0.000 1.287 123 A HN 2.258 nan 8.150 nan 0.000 0.402 124 G N 0.027 108.845 108.800 0.029 0.000 2.524 124 G HA2 0.685 4.645 3.960 -0.000 0.000 0.310 124 G HA3 0.685 4.645 3.960 -0.000 0.000 0.310 124 G C -0.865 174.058 174.900 0.039 0.000 1.279 124 G CA -0.656 44.467 45.100 0.040 0.000 0.974 124 G HN 0.884 nan 8.290 nan 0.000 0.484 125 R N 1.406 121.931 120.500 0.043 0.000 2.535 125 R HA 0.292 4.631 4.340 -0.000 0.000 0.274 125 R C -0.441 175.883 176.300 0.038 0.000 1.090 125 R CA -0.644 55.478 56.100 0.037 0.000 0.930 125 R CB 0.763 31.082 30.300 0.033 0.000 1.223 125 R HN 0.517 nan 8.270 nan 0.000 0.441 126 N N 2.516 121.237 118.700 0.035 0.000 2.721 126 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 126 N C 0.537 176.072 175.510 0.042 0.000 1.072 126 N CA 1.896 54.966 53.050 0.033 0.000 0.710 126 N CB -0.957 37.545 38.487 0.026 0.000 0.993 126 N HN 1.102 nan 8.380 nan 0.000 0.547 127 G N -2.987 105.844 108.800 0.052 0.000 2.176 127 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.253 127 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.253 127 G C 0.012 174.950 174.900 0.064 0.000 0.979 127 G CA 0.358 45.498 45.100 0.067 0.000 0.641 127 G HN 0.480 nan 8.290 nan 0.000 0.530 128 V N 1.251 121.199 119.914 0.057 0.000 2.435 128 V HA 0.726 4.846 4.120 -0.000 0.000 0.290 128 V C 0.179 176.311 176.094 0.063 0.000 1.030 128 V CA -0.747 61.591 62.300 0.063 0.000 0.881 128 V CB 1.690 33.558 31.823 0.075 0.000 0.983 128 V HN 0.436 nan 8.190 nan 0.000 0.445 129 L N 4.594 125.848 121.223 0.052 0.000 2.307 129 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 129 L C -0.160 176.721 176.870 0.019 0.000 1.023 129 L CA 0.176 55.038 54.840 0.037 0.000 0.810 129 L CB 1.465 43.543 42.059 0.032 0.000 1.231 129 L HN 0.809 nan 8.230 nan 0.000 0.423 130 E N 5.459 125.655 120.200 -0.007 0.000 2.145 130 E HA 0.456 4.806 4.350 -0.000 0.000 0.270 130 E C -1.401 175.120 176.600 -0.131 0.000 0.906 130 E CA -0.522 55.813 56.400 -0.108 0.000 0.761 130 E CB 1.082 30.753 29.700 -0.049 0.000 1.116 130 E HN 0.667 nan 8.360 nan 0.000 0.408 131 I N 4.580 125.039 120.570 -0.186 0.000 2.404 131 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 131 I C 0.044 176.082 176.117 -0.132 0.000 0.992 131 I CA -0.773 60.460 61.300 -0.112 0.000 1.149 131 I CB 1.522 39.475 38.000 -0.079 0.000 1.315 131 I HN 0.393 nan 8.210 nan 0.000 0.446 132 R N 6.361 126.819 120.500 -0.070 0.000 2.494 132 R HA 0.693 5.033 4.340 -0.000 0.000 0.305 132 R C -1.333 175.017 176.300 0.084 0.000 0.959 132 R CA -0.893 55.185 56.100 -0.036 0.000 0.864 132 R CB 2.240 32.468 30.300 -0.120 0.000 1.159 132 R HN 0.443 nan 8.270 nan 0.000 0.446 133 I N 4.570 125.253 120.570 0.187 0.000 2.439 133 I HA 0.283 4.453 4.170 -0.000 0.000 0.283 133 I C -2.203 174.091 176.117 0.294 0.000 1.023 133 I CA -2.219 59.206 61.300 0.207 0.000 1.100 133 I CB 1.896 40.002 38.000 0.177 0.000 1.238 133 I HN 0.342 nan 8.210 nan 0.000 0.445 134 P HA 0.232 nan 4.420 nan 0.000 0.274 134 P C -0.845 176.469 177.300 0.024 0.000 1.237 134 P CA -0.580 62.507 63.100 -0.021 0.000 0.793 134 P CB 0.921 32.585 31.700 -0.061 0.000 0.977 135 K N 1.224 121.570 120.400 -0.090 0.000 2.098 135 K HA 0.327 4.646 4.320 -0.000 0.000 0.261 135 K C 0.604 177.193 176.600 -0.018 0.000 0.987 135 K CA -0.616 55.679 56.287 0.013 0.000 0.916 135 K CB 0.855 33.326 32.500 -0.049 0.000 1.039 135 K HN 0.324 nan 8.250 nan 0.000 0.455 136 R N 2.026 122.540 120.500 0.023 0.000 2.590 136 R HA 0.106 4.446 4.340 -0.000 0.000 0.274 136 R C -2.097 174.198 176.300 -0.007 0.000 1.061 136 R CA -1.508 54.597 56.100 0.008 0.000 1.081 136 R CB -0.283 30.030 30.300 0.021 0.000 0.984 136 R HN 0.404 nan 8.270 nan 0.000 0.448 137 P HA -0.043 nan 4.420 nan 0.000 0.268 137 P C -0.777 176.519 177.300 -0.007 0.000 1.208 137 P CA 0.029 63.119 63.100 -0.016 0.000 0.777 137 P CB 0.507 32.199 31.700 -0.014 0.000 0.875 138 A N 2.071 124.886 122.820 -0.008 0.000 2.498 138 A HA 0.430 4.750 4.320 -0.000 0.000 0.239 138 A C 0.827 178.411 177.584 -0.000 0.000 1.068 138 A CA 0.200 52.236 52.037 -0.002 0.000 0.766 138 A CB -0.502 18.495 19.000 -0.005 0.000 1.003 138 A HN 0.666 nan 8.150 nan 0.000 0.497 139 A N 0.000 122.822 122.820 0.003 0.000 2.254 139 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 139 A CA 0.000 52.039 52.037 0.003 0.000 0.836 139 A CB 0.000 19.003 19.000 0.005 0.000 0.831 139 A HN 0.000 nan 8.150 nan 0.000 0.486