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 3p5t_1_N DATA FIRST_RESID 80 DATA SEQUENCE RIALYIGNLT WWTTDEDLTE AVHSLGVNDI LEIKFFENRA NGQSKGFALV DATA SEQUENCE GVGSEASSKK LMDLLPKREL HGQNPVVTPS 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 80 R HA 0.000 nan 4.340 nan 0.000 0.208 80 R C 0.000 176.301 176.300 0.001 0.000 0.893 80 R CA 0.000 56.100 56.100 0.001 0.000 0.921 80 R CB 0.000 30.300 30.300 0.000 0.000 0.687 81 I N 2.066 122.635 120.570 -0.001 0.000 2.378 81 I HA 0.786 4.956 4.170 -0.000 0.000 0.291 81 I C 0.560 176.671 176.117 -0.011 0.000 0.992 81 I CA -1.220 60.080 61.300 -0.000 0.000 1.154 81 I CB 2.298 40.299 38.000 0.003 0.000 1.315 81 I HN 0.842 nan 8.210 nan 0.000 0.448 82 A N 7.314 130.127 122.820 -0.012 0.000 2.331 82 A HA 0.819 5.139 4.320 -0.000 0.000 0.320 82 A C -1.185 176.379 177.584 -0.033 0.000 1.138 82 A CA -0.432 51.579 52.037 -0.044 0.000 0.790 82 A CB 1.012 19.974 19.000 -0.062 0.000 1.206 82 A HN 0.490 nan 8.150 nan 0.000 0.470 83 L N 2.302 123.490 121.223 -0.057 0.000 2.341 83 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 83 L C -0.820 176.016 176.870 -0.056 0.000 1.005 83 L CA -0.690 54.144 54.840 -0.010 0.000 0.818 83 L CB 0.939 42.998 42.059 -0.001 0.000 1.259 83 L HN 0.662 nan 8.230 nan 0.000 0.418 84 Y N 4.007 124.307 120.300 0.000 0.000 2.402 84 Y HA 0.325 4.875 4.550 -0.000 0.000 0.333 84 Y C 0.522 176.417 175.900 -0.007 0.000 1.076 84 Y CA 0.347 58.452 58.100 0.008 0.000 1.299 84 Y CB 0.683 39.121 38.460 -0.036 0.000 1.197 84 Y HN 0.324 nan 8.280 nan 0.000 0.517 85 I N 4.443 125.091 120.570 0.130 0.000 2.405 85 I HA 0.369 4.538 4.170 -0.000 0.000 0.280 85 I C 0.499 176.678 176.117 0.104 0.000 1.027 85 I CA -0.216 61.122 61.300 0.064 0.000 1.161 85 I CB 0.826 38.815 38.000 -0.019 0.000 1.300 85 I HN 0.728 nan 8.210 nan 0.000 0.463 86 G N 3.111 111.967 108.800 0.094 0.000 2.887 86 G HA2 0.284 4.244 3.960 -0.000 0.000 0.277 86 G HA3 0.284 4.244 3.960 -0.000 0.000 0.277 86 G C 0.235 175.174 174.900 0.064 0.000 1.346 86 G CA -0.479 44.692 45.100 0.118 0.000 1.058 86 G HN 0.639 nan 8.290 nan 0.000 0.535 87 N N -2.128 116.610 118.700 0.064 0.000 2.747 87 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 87 N C -0.253 175.262 175.510 0.008 0.000 1.107 87 N CA 0.538 53.606 53.050 0.029 0.000 0.707 87 N CB -1.547 36.941 38.487 0.002 0.000 1.054 87 N HN 0.470 nan 8.380 nan 0.000 0.555 88 L N 0.109 121.352 121.223 0.033 0.000 2.357 88 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 88 L C 1.533 178.336 176.870 -0.113 0.000 1.080 88 L CA -0.560 54.264 54.840 -0.027 0.000 0.803 88 L CB 1.079 43.166 42.059 0.047 0.000 1.174 88 L HN 0.236 nan 8.230 nan 0.000 0.443 89 T N -1.768 112.567 114.554 -0.366 0.000 2.856 89 T HA -0.004 4.346 4.350 -0.000 0.000 0.306 89 T C 1.074 175.474 174.700 -0.500 0.000 1.062 89 T CA -0.471 61.185 62.100 -0.741 0.000 1.083 89 T CB 0.569 68.321 68.868 -1.861 0.000 0.984 89 T HN 0.760 nan 8.240 nan 0.000 0.542 90 W N 0.989 122.146 121.300 -0.239 0.000 2.961 90 W HA 0.159 4.819 4.660 -0.000 0.000 0.240 90 W C 0.465 177.034 176.519 0.084 0.000 1.305 90 W CA -0.538 56.817 57.345 0.017 0.000 1.465 90 W CB -1.161 28.382 29.460 0.139 0.000 1.135 90 W HN 0.926 nan 8.180 nan 0.000 0.688 91 W N 1.002 122.149 121.300 -0.255 0.000 2.684 91 W HA 0.483 5.142 4.660 -0.000 0.000 0.381 91 W C -0.476 175.853 176.519 -0.316 0.000 0.975 91 W CA -1.049 56.120 57.345 -0.294 0.000 1.789 91 W CB -0.890 28.218 29.460 -0.586 0.000 1.161 91 W HN -0.429 nan 8.180 nan 0.000 0.564 92 T N 2.775 117.080 114.554 -0.415 0.000 2.779 92 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 92 T C 0.794 175.508 174.700 0.024 0.000 0.938 92 T CA 0.581 62.598 62.100 -0.139 0.000 1.119 92 T CB 0.941 69.786 68.868 -0.039 0.000 0.891 92 T HN 0.240 nan 8.240 nan 0.000 0.526 93 T N -0.050 114.547 114.554 0.071 0.000 2.884 93 T HA 0.279 4.629 4.350 -0.000 0.000 0.277 93 T C 1.183 175.951 174.700 0.113 0.000 0.976 93 T CA -0.734 61.353 62.100 -0.021 0.000 0.956 93 T CB 0.987 69.854 68.868 -0.002 0.000 1.113 93 T HN 0.501 nan 8.240 nan 0.000 0.554 94 D N -0.401 120.015 120.400 0.027 0.000 2.183 94 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 94 D C 1.569 177.946 176.300 0.128 0.000 0.969 94 D CA 0.848 54.988 54.000 0.233 0.000 0.842 94 D CB -0.402 40.510 40.800 0.187 0.000 0.957 94 D HN 0.779 nan 8.370 nan 0.000 0.484 95 E N 0.685 120.929 120.200 0.074 0.000 2.038 95 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 95 E C 1.628 178.269 176.600 0.069 0.000 1.000 95 E CA 1.380 57.818 56.400 0.063 0.000 0.803 95 E CB 0.038 29.772 29.700 0.056 0.000 0.750 95 E HN 0.203 nan 8.360 nan 0.000 0.448 96 D N 0.449 120.905 120.400 0.093 0.000 2.133 96 D HA -0.193 4.447 4.640 -0.000 0.000 0.192 96 D C 1.876 178.212 176.300 0.060 0.000 1.001 96 D CA 0.897 54.951 54.000 0.090 0.000 0.844 96 D CB -0.225 40.670 40.800 0.159 0.000 0.944 96 D HN 0.102 nan 8.370 nan 0.000 0.447 97 L N 0.229 121.505 121.223 0.089 0.000 2.209 97 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 97 L C 2.043 178.899 176.870 -0.023 0.000 1.094 97 L CA 1.495 56.365 54.840 0.049 0.000 0.790 97 L CB -0.647 41.472 42.059 0.100 0.000 0.932 97 L HN -0.089 nan 8.230 nan 0.000 0.447 98 T N -0.082 114.456 114.554 -0.027 0.000 2.770 98 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 98 T C 1.959 176.570 174.700 -0.148 0.000 1.039 98 T CA 1.572 63.586 62.100 -0.143 0.000 1.142 98 T CB -0.418 68.398 68.868 -0.086 0.000 0.868 98 T HN 0.576 nan 8.240 nan 0.000 0.435 99 E N 1.298 121.489 120.200 -0.016 0.000 2.160 99 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 99 E C 2.265 178.875 176.600 0.015 0.000 0.991 99 E CA 1.628 58.049 56.400 0.035 0.000 0.810 99 E CB -1.062 28.663 29.700 0.041 0.000 0.742 99 E HN 0.636 nan 8.360 nan 0.000 0.466 100 A N 0.140 122.951 122.820 -0.016 0.000 1.854 100 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 100 A C 2.723 180.294 177.584 -0.022 0.000 1.192 100 A CA 1.546 53.573 52.037 -0.016 0.000 0.611 100 A CB -0.453 18.534 19.000 -0.021 0.000 0.832 100 A HN 0.467 nan 8.150 nan 0.000 0.442 101 V N -0.079 119.794 119.914 -0.068 0.000 2.392 101 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 101 V C 2.261 178.344 176.094 -0.018 0.000 1.059 101 V CA 2.403 64.656 62.300 -0.079 0.000 1.051 101 V CB -1.160 30.573 31.823 -0.152 0.000 0.658 101 V HN 0.739 nan 8.190 nan 0.000 0.455 102 H N -0.093 118.981 119.070 0.006 0.000 2.495 102 H HA -0.058 4.498 4.556 -0.000 0.000 0.287 102 H C 2.308 177.637 175.328 0.002 0.000 1.033 102 H CA 1.018 57.069 56.048 0.004 0.000 1.307 102 H CB 0.145 29.911 29.762 0.007 0.000 1.401 102 H HN 0.590 nan 8.280 nan 0.000 0.555 103 S N 0.355 116.125 115.700 0.116 0.000 2.562 103 S HA 0.018 4.488 4.470 -0.000 0.000 0.221 103 S C 1.290 175.917 174.600 0.045 0.000 0.975 103 S CA 0.228 58.468 58.200 0.067 0.000 0.918 103 S CB -0.041 63.183 63.200 0.041 0.000 0.772 103 S HN 0.311 nan 8.310 nan 0.000 0.531 104 L N 1.440 122.691 121.223 0.047 0.000 2.791 104 L HA 0.410 4.750 4.340 -0.000 0.000 0.239 104 L C 1.464 178.357 176.870 0.038 0.000 1.203 104 L CA 0.052 54.911 54.840 0.031 0.000 1.002 104 L CB -0.560 41.510 42.059 0.019 0.000 1.295 104 L HN 0.494 nan 8.230 nan 0.000 0.504 105 G N 0.585 109.417 108.800 0.052 0.000 2.198 105 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 105 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 105 G C 0.095 175.028 174.900 0.055 0.000 1.025 105 G CA 0.146 45.272 45.100 0.044 0.000 0.769 105 G HN 0.188 nan 8.290 nan 0.000 0.507 106 V N 0.792 120.760 119.914 0.090 0.000 2.364 106 V HA 0.381 4.501 4.120 -0.000 0.000 0.272 106 V C 0.575 176.777 176.094 0.180 0.000 1.036 106 V CA -0.515 61.842 62.300 0.096 0.000 0.880 106 V CB 1.537 33.398 31.823 0.064 0.000 0.991 106 V HN 0.305 nan 8.190 nan 0.000 0.460 107 N N 2.554 121.320 118.700 0.110 0.000 2.171 107 N HA 0.062 4.802 4.740 -0.000 0.000 0.212 107 N C 0.326 175.891 175.510 0.090 0.000 1.184 107 N CA 0.025 53.133 53.050 0.097 0.000 0.888 107 N CB 0.631 39.120 38.487 0.002 0.000 1.038 107 N HN 0.794 nan 8.380 nan 0.000 0.517 108 D N 0.559 121.004 120.400 0.075 0.000 2.895 108 D HA 0.118 4.758 4.640 -0.000 0.000 0.258 108 D C 0.361 176.691 176.300 0.051 0.000 1.311 108 D CA -0.328 53.704 54.000 0.053 0.000 0.843 108 D CB -0.222 40.596 40.800 0.030 0.000 1.055 108 D HN 0.117 nan 8.370 nan 0.000 0.486 109 I N 0.980 121.599 120.570 0.081 0.000 2.668 109 I HA -0.065 4.104 4.170 -0.000 0.000 0.285 109 I C 1.434 177.567 176.117 0.028 0.000 1.168 109 I CA -0.053 61.269 61.300 0.037 0.000 1.424 109 I CB 1.166 39.177 38.000 0.019 0.000 1.377 109 I HN 0.054 nan 8.210 nan 0.000 0.560 110 L N 5.256 126.482 121.223 0.005 0.000 2.185 110 L HA 0.181 4.521 4.340 -0.000 0.000 0.198 110 L C 0.916 177.785 176.870 -0.003 0.000 1.079 110 L CA 0.707 55.549 54.840 0.003 0.000 0.780 110 L CB -0.129 41.926 42.059 -0.005 0.000 0.955 110 L HN 0.805 nan 8.230 nan 0.000 0.462 111 E N 0.296 120.485 120.200 -0.018 0.000 2.400 111 E HA 0.585 4.935 4.350 -0.000 0.000 0.285 111 E C -1.382 175.195 176.600 -0.039 0.000 1.005 111 E CA -0.506 55.882 56.400 -0.021 0.000 0.816 111 E CB 1.172 30.858 29.700 -0.024 0.000 1.220 111 E HN 0.137 nan 8.360 nan 0.000 0.426 112 I N 1.404 121.957 120.570 -0.027 0.000 2.418 112 I HA 0.566 4.736 4.170 -0.000 0.000 0.287 112 I C -0.303 175.792 176.117 -0.036 0.000 1.008 112 I CA -1.179 60.089 61.300 -0.053 0.000 1.104 112 I CB 1.995 39.987 38.000 -0.014 0.000 1.264 112 I HN 0.344 nan 8.210 nan 0.000 0.438 113 K N 6.989 127.325 120.400 -0.106 0.000 2.358 113 K HA 0.535 4.855 4.320 -0.000 0.000 0.260 113 K C -1.309 175.199 176.600 -0.153 0.000 0.956 113 K CA -0.388 55.837 56.287 -0.104 0.000 0.834 113 K CB 1.177 33.573 32.500 -0.173 0.000 1.102 113 K HN 0.362 nan 8.250 nan 0.000 0.431 114 F N 3.132 122.994 119.950 -0.148 0.000 2.394 114 F HA 0.506 5.033 4.527 -0.000 0.000 0.340 114 F C 0.288 175.939 175.800 -0.248 0.000 1.105 114 F CA -0.786 57.143 58.000 -0.117 0.000 1.124 114 F CB 0.958 39.910 39.000 -0.080 0.000 1.145 114 F HN 0.551 nan 8.300 nan 0.000 0.505 115 F N 2.505 122.323 119.950 -0.219 0.000 2.420 115 F HA 0.327 4.854 4.527 0.000 0.000 0.352 115 F C 0.134 175.815 175.800 -0.199 0.000 1.108 115 F CA -0.111 57.690 58.000 -0.332 0.000 1.162 115 F CB 0.657 39.137 39.000 -0.866 0.000 1.118 115 F HN 0.426 nan 8.300 nan 0.000 0.510 116 E N 1.573 121.779 120.200 0.010 0.000 2.317 116 E HA 0.148 4.498 4.350 -0.000 0.000 0.270 116 E C -0.972 175.650 176.600 0.036 0.000 0.885 116 E CA -1.142 55.272 56.400 0.023 0.000 0.760 116 E CB 1.800 31.497 29.700 -0.005 0.000 1.227 116 E HN 0.439 nan 8.360 nan 0.000 0.434 117 N N 2.302 121.022 118.700 0.034 0.000 2.420 117 N HA -0.001 4.739 4.740 -0.000 0.000 0.262 117 N C 0.743 176.259 175.510 0.011 0.000 1.144 117 N CA 0.181 53.248 53.050 0.030 0.000 0.952 117 N CB 0.699 39.196 38.487 0.017 0.000 1.081 117 N HN 0.530 nan 8.380 nan 0.000 0.480 118 R N 3.721 124.230 120.500 0.015 0.000 2.120 118 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 118 R C 1.675 177.973 176.300 -0.003 0.000 1.123 118 R CA 1.714 57.817 56.100 0.004 0.000 0.975 118 R CB -0.066 30.240 30.300 0.009 0.000 0.866 118 R HN 0.689 nan 8.270 nan 0.000 0.446 119 A N 0.590 123.409 122.820 -0.003 0.000 1.929 119 A HA -0.098 4.221 4.320 -0.000 0.000 0.216 119 A C 1.740 179.312 177.584 -0.019 0.000 1.176 119 A CA 1.368 53.399 52.037 -0.010 0.000 0.628 119 A CB -0.301 18.694 19.000 -0.008 0.000 0.816 119 A HN 0.338 nan 8.150 nan 0.000 0.444 120 N N -1.740 116.946 118.700 -0.024 0.000 2.368 120 N HA 0.127 4.867 4.740 -0.000 0.000 0.178 120 N C 1.374 176.862 175.510 -0.038 0.000 1.021 120 N CA 1.476 54.501 53.050 -0.041 0.000 0.875 120 N CB 0.169 38.623 38.487 -0.055 0.000 1.020 120 N HN 0.588 nan 8.380 nan 0.000 0.433 121 G N 0.588 109.372 108.800 -0.027 0.000 2.179 121 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 121 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 121 G C 0.122 175.010 174.900 -0.021 0.000 0.977 121 G CA 0.420 45.505 45.100 -0.025 0.000 0.641 121 G HN 0.487 nan 8.290 nan 0.000 0.533 122 Q N 1.288 121.071 119.800 -0.028 0.000 2.373 122 Q HA 0.474 4.814 4.340 -0.000 0.000 0.255 122 Q C 1.002 177.024 176.000 0.037 0.000 0.980 122 Q CA 0.418 56.211 55.803 -0.017 0.000 0.882 122 Q CB 0.572 29.252 28.738 -0.096 0.000 1.249 122 Q HN 0.766 nan 8.270 nan 0.000 0.438 123 S N 2.961 118.720 115.700 0.098 0.000 2.565 123 S HA 0.158 4.628 4.470 -0.000 0.000 0.276 123 S C 0.446 175.132 174.600 0.143 0.000 1.326 123 S CA -0.497 57.778 58.200 0.125 0.000 1.045 123 S CB 1.078 64.388 63.200 0.183 0.000 0.918 123 S HN 0.695 nan 8.310 nan 0.000 0.505 124 K N 1.841 122.295 120.400 0.089 0.000 2.555 124 K HA 0.118 4.438 4.320 -0.000 0.000 0.193 124 K C 1.344 178.089 176.600 0.241 0.000 1.032 124 K CA 0.558 56.928 56.287 0.137 0.000 1.004 124 K CB -0.444 32.127 32.500 0.118 0.000 0.804 124 K HN 1.114 nan 8.250 nan 0.000 0.496 125 G N 1.679 110.603 108.800 0.207 0.000 2.176 125 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 125 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 125 G C -0.075 175.003 174.900 0.297 0.000 0.986 125 G CA 0.153 45.402 45.100 0.247 0.000 0.643 125 G HN 0.351 nan 8.290 nan 0.000 0.522 126 F N -1.156 118.870 119.950 0.126 0.000 2.629 126 F HA 0.950 5.477 4.527 0.000 0.000 0.316 126 F C -0.257 175.575 175.800 0.054 0.000 1.081 126 F CA -1.592 56.441 58.000 0.055 0.000 0.954 126 F CB 1.338 40.349 39.000 0.018 0.000 1.337 126 F HN 0.890 nan 8.300 nan 0.000 0.474 127 A N 1.695 124.548 122.820 0.054 0.000 2.572 127 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 127 A C -2.433 175.125 177.584 -0.044 0.000 1.072 127 A CA -0.735 51.189 52.037 -0.188 0.000 0.691 127 A CB 1.722 20.183 19.000 -0.898 0.000 1.291 127 A HN 1.063 nan 8.150 nan 0.000 0.404 128 L N 2.128 123.317 121.223 -0.055 0.000 2.265 128 L HA 0.659 4.999 4.340 -0.000 0.000 0.289 128 L C -0.990 175.775 176.870 -0.176 0.000 1.033 128 L CA -0.178 54.555 54.840 -0.179 0.000 0.814 128 L CB 1.277 43.263 42.059 -0.122 0.000 1.203 128 L HN 0.433 nan 8.230 nan 0.000 0.423 129 V N 4.855 124.667 119.914 -0.169 0.000 2.417 129 V HA 0.688 4.808 4.120 -0.000 0.000 0.291 129 V C 0.645 176.684 176.094 -0.093 0.000 1.024 129 V CA -0.460 61.768 62.300 -0.120 0.000 0.861 129 V CB 1.329 33.090 31.823 -0.104 0.000 0.985 129 V HN 0.874 nan 8.190 nan 0.000 0.436 130 G N 3.293 112.051 108.800 -0.070 0.000 2.348 130 G HA2 0.604 4.564 3.960 -0.000 0.000 0.312 130 G HA3 0.604 4.564 3.960 -0.000 0.000 0.312 130 G C -1.169 173.713 174.900 -0.030 0.000 1.126 130 G CA -0.371 44.700 45.100 -0.047 0.000 0.865 130 G HN 0.545 nan 8.290 nan 0.000 0.474 131 V N 1.294 121.197 119.914 -0.019 0.000 2.876 131 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 131 V C 1.050 177.144 176.094 -0.000 0.000 1.085 131 V CA 0.097 62.393 62.300 -0.008 0.000 0.945 131 V CB 2.349 34.167 31.823 -0.008 0.000 1.017 131 V HN 0.882 nan 8.190 nan 0.000 0.428 132 G N 2.135 110.939 108.800 0.007 0.000 2.985 132 G HA2 0.271 4.231 3.960 -0.000 0.000 0.209 132 G HA3 0.271 4.231 3.960 -0.000 0.000 0.209 132 G C 0.352 175.256 174.900 0.008 0.000 1.165 132 G CA 0.779 45.884 45.100 0.008 0.000 0.776 132 G HN 0.931 nan 8.290 nan 0.000 0.541 133 S N -1.284 114.420 115.700 0.008 0.000 2.537 133 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 133 S C 0.307 174.911 174.600 0.007 0.000 1.142 133 S CA -0.381 57.823 58.200 0.008 0.000 0.870 133 S CB 2.182 65.387 63.200 0.009 0.000 1.112 133 S HN -0.021 nan 8.310 nan 0.000 0.466 134 E N 2.201 122.404 120.200 0.006 0.000 2.204 134 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 134 E C 1.911 178.514 176.600 0.006 0.000 0.989 134 E CA 1.821 58.225 56.400 0.006 0.000 0.824 134 E CB -0.556 29.147 29.700 0.005 0.000 0.756 134 E HN 0.821 nan 8.360 nan 0.000 0.477 135 A N -0.140 122.684 122.820 0.006 0.000 1.972 135 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 135 A C 2.376 179.965 177.584 0.008 0.000 1.169 135 A CA 1.707 53.748 52.037 0.007 0.000 0.635 135 A CB -0.549 18.455 19.000 0.007 0.000 0.810 135 A HN 0.295 nan 8.150 nan 0.000 0.446 136 S N -0.569 115.137 115.700 0.010 0.000 2.357 136 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 136 S C 2.319 176.923 174.600 0.006 0.000 1.031 136 S CA 1.274 59.481 58.200 0.011 0.000 0.982 136 S CB -0.392 62.816 63.200 0.014 0.000 0.853 136 S HN 0.724 nan 8.310 nan 0.000 0.458 137 S N 1.639 117.342 115.700 0.005 0.000 2.369 137 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 137 S C 1.828 176.431 174.600 0.004 0.000 1.043 137 S CA 1.719 59.921 58.200 0.003 0.000 1.074 137 S CB -0.359 62.844 63.200 0.005 0.000 0.962 137 S HN 0.433 nan 8.310 nan 0.000 0.433 138 K N 0.760 121.162 120.400 0.004 0.000 2.044 138 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 138 K C 2.268 178.870 176.600 0.003 0.000 1.049 138 K CA 1.840 58.129 56.287 0.004 0.000 0.927 138 K CB -0.176 32.326 32.500 0.004 0.000 0.713 138 K HN 0.444 nan 8.250 nan 0.000 0.443 139 K N 0.493 120.895 120.400 0.005 0.000 2.280 139 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 139 K C 1.985 178.587 176.600 0.002 0.000 1.047 139 K CA 0.924 57.214 56.287 0.005 0.000 0.942 139 K CB -0.034 32.471 32.500 0.009 0.000 0.739 139 K HN 0.164 nan 8.250 nan 0.000 0.457 140 L N 0.156 121.379 121.223 0.001 0.000 2.168 140 L HA 0.025 4.365 4.340 -0.000 0.000 0.203 140 L C 2.467 179.336 176.870 -0.002 0.000 1.078 140 L CA 0.413 55.251 54.840 -0.003 0.000 0.780 140 L CB -0.180 41.875 42.059 -0.007 0.000 0.939 140 L HN 0.156 nan 8.230 nan 0.000 0.451 141 M N -0.413 119.188 119.600 0.001 0.000 2.279 141 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 141 M C 1.206 177.505 176.300 -0.001 0.000 1.062 141 M CA 1.518 56.818 55.300 0.001 0.000 1.099 141 M CB -0.512 32.090 32.600 0.003 0.000 1.394 141 M HN 0.260 nan 8.290 nan 0.000 0.426 142 D N -0.515 119.884 120.400 -0.001 0.000 2.323 142 D HA 0.113 4.753 4.640 -0.000 0.000 0.218 142 D C 2.010 178.309 176.300 -0.002 0.000 0.973 142 D CA 0.828 54.827 54.000 -0.002 0.000 0.890 142 D CB 0.221 41.020 40.800 -0.001 0.000 1.011 142 D HN 0.304 nan 8.370 nan 0.000 0.499 143 L N 0.137 121.359 121.223 -0.002 0.000 2.470 143 L HA 0.102 4.442 4.340 -0.000 0.000 0.219 143 L C 1.988 178.855 176.870 -0.004 0.000 1.071 143 L CA 0.062 54.901 54.840 -0.002 0.000 0.850 143 L CB 0.253 42.313 42.059 0.000 0.000 1.040 143 L HN -0.033 nan 8.230 nan 0.000 0.475 144 L N 1.298 122.518 121.223 -0.006 0.000 2.093 144 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 144 L C -0.633 176.231 176.870 -0.010 0.000 1.085 144 L CA 1.938 56.772 54.840 -0.009 0.000 0.755 144 L CB -1.240 40.812 42.059 -0.011 0.000 0.904 144 L HN 0.047 nan 8.230 nan 0.000 0.435 145 P HA -0.149 nan 4.420 nan 0.000 0.225 145 P C 1.148 178.443 177.300 -0.009 0.000 1.148 145 P CA 1.391 64.485 63.100 -0.009 0.000 0.779 145 P CB -0.023 31.672 31.700 -0.008 0.000 0.780 146 K N -0.500 119.895 120.400 -0.008 0.000 2.296 146 K HA -0.033 4.287 4.320 -0.000 0.000 0.200 146 K C 1.119 177.714 176.600 -0.010 0.000 1.048 146 K CA 0.464 56.746 56.287 -0.008 0.000 0.966 146 K CB -0.039 32.457 32.500 -0.006 0.000 0.754 146 K HN 0.293 nan 8.250 nan 0.000 0.466 147 R N 1.391 121.884 120.500 -0.012 0.000 2.720 147 R HA 0.213 4.553 4.340 -0.000 0.000 0.272 147 R C -0.995 175.292 176.300 -0.022 0.000 0.991 147 R CA -0.953 55.137 56.100 -0.017 0.000 1.010 147 R CB 0.750 31.039 30.300 -0.018 0.000 1.141 147 R HN -0.161 nan 8.270 nan 0.000 0.494 148 E N 2.500 122.683 120.200 -0.027 0.000 2.231 148 E HA 0.361 4.711 4.350 -0.000 0.000 0.277 148 E C -1.002 175.563 176.600 -0.059 0.000 0.999 148 E CA -0.769 55.611 56.400 -0.033 0.000 0.827 148 E CB 1.351 31.037 29.700 -0.023 0.000 1.101 148 E HN 0.524 nan 8.360 nan 0.000 0.393 149 L N 3.720 124.904 121.223 -0.064 0.000 2.316 149 L HA 0.365 4.705 4.340 -0.000 0.000 0.280 149 L C -0.443 176.383 176.870 -0.073 0.000 1.006 149 L CA -1.050 53.721 54.840 -0.116 0.000 0.836 149 L CB 0.747 42.774 42.059 -0.053 0.000 1.221 149 L HN 0.698 nan 8.230 nan 0.000 0.418 150 H N 2.421 121.471 119.070 -0.032 0.000 2.713 150 H HA -0.187 4.369 4.556 -0.000 0.000 0.311 150 H C 1.286 176.610 175.328 -0.006 0.000 1.175 150 H CA 0.868 56.921 56.048 0.008 0.000 1.143 150 H CB -0.989 28.724 29.762 -0.082 0.000 1.434 150 H HN 1.106 nan 8.280 nan 0.000 0.418 151 G N 0.205 109.036 108.800 0.052 0.000 2.153 151 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 151 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 151 G C 0.032 174.941 174.900 0.014 0.000 0.994 151 G CA 0.685 45.810 45.100 0.043 0.000 0.698 151 G HN 0.591 nan 8.290 nan 0.000 0.521 152 Q N -0.468 119.322 119.800 -0.017 0.000 2.304 152 Q HA 0.391 4.731 4.340 -0.000 0.000 0.270 152 Q C -0.917 175.065 176.000 -0.030 0.000 1.035 152 Q CA -0.819 54.966 55.803 -0.031 0.000 0.781 152 Q CB 1.156 29.854 28.738 -0.067 0.000 1.261 152 Q HN 0.298 nan 8.270 nan 0.000 0.444 153 N N 4.050 122.738 118.700 -0.020 0.000 2.430 153 N HA 0.228 4.968 4.740 -0.000 0.000 0.265 153 N C -2.470 173.031 175.510 -0.016 0.000 1.100 153 N CA -1.042 51.997 53.050 -0.018 0.000 0.961 153 N CB 0.586 39.065 38.487 -0.013 0.000 1.075 153 N HN 0.220 nan 8.380 nan 0.000 0.478 154 P HA 0.023 nan 4.420 nan 0.000 0.269 154 P C -0.694 176.602 177.300 -0.006 0.000 1.209 154 P CA -0.154 62.941 63.100 -0.008 0.000 0.776 154 P CB 0.772 32.467 31.700 -0.008 0.000 0.876 155 V N 3.346 123.258 119.914 -0.003 0.000 2.435 155 V HA 0.255 4.375 4.120 -0.000 0.000 0.290 155 V C 0.365 176.460 176.094 0.002 0.000 1.030 155 V CA -0.656 61.639 62.300 -0.008 0.000 0.881 155 V CB 1.871 33.682 31.823 -0.021 0.000 0.983 155 V HN 0.254 nan 8.190 nan 0.000 0.445 156 V N 3.994 123.909 119.914 0.002 0.000 2.384 156 V HA 0.579 4.699 4.120 -0.000 0.000 0.287 156 V C 0.079 176.183 176.094 0.016 0.000 1.020 156 V CA -0.197 62.113 62.300 0.016 0.000 0.850 156 V CB 1.829 33.657 31.823 0.009 0.000 0.987 156 V HN 0.982 nan 8.190 nan 0.000 0.436 157 T N 7.130 121.710 114.554 0.043 0.000 2.848 157 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 157 T C -2.838 171.916 174.700 0.090 0.000 0.995 157 T CA -1.302 60.818 62.100 0.033 0.000 0.970 157 T CB 2.258 71.113 68.868 -0.022 0.000 0.976 157 T HN 0.424 nan 8.240 nan 0.000 0.441 158 P HA 0.302 nan 4.420 nan 0.000 0.271 158 P C 0.336 177.716 177.300 0.133 0.000 1.218 158 P CA -0.191 62.956 63.100 0.078 0.000 0.780 158 P CB 0.230 31.953 31.700 0.039 0.000 0.901 159 S N 0.000 115.802 115.700 0.171 0.000 2.498 159 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 159 S CA 0.000 58.341 58.200 0.235 0.000 1.107 159 S CB 0.000 63.291 63.200 0.152 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517