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 2hxc_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGLA 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.489 176.600 -0.185 0.000 1.382 71 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 71 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 72 V N -1.661 118.021 119.914 -0.387 0.000 2.970 72 V HA -0.058 -17.803 4.120 -36.442 0.000 0.260 72 V C 0.696 176.735 176.094 -0.091 0.000 1.100 72 V CA 1.576 63.511 62.300 -0.609 0.000 1.122 72 V CB -0.346 31.131 31.823 -0.576 0.000 0.721 72 V HN 0.523 nan 8.190 nan 0.000 0.483 73 N N 1.004 119.679 118.700 -0.040 0.000 2.398 73 N HA 0.124 -17.002 4.740 -36.442 0.000 0.188 73 N C 0.694 176.243 175.510 0.064 0.000 1.122 73 N CA 0.758 53.821 53.050 0.021 0.000 0.866 73 N CB 0.300 38.785 38.487 -0.003 0.000 0.970 73 N HN 0.590 nan 8.380 nan 0.000 0.462 74 S N -0.573 115.195 115.700 0.113 0.000 2.541 74 S HA 0.171 -17.224 4.470 -36.442 0.000 0.283 74 S C 1.406 176.148 174.600 0.237 0.000 1.196 74 S CA -0.695 57.591 58.200 0.143 0.000 1.062 74 S CB 0.706 63.989 63.200 0.139 0.000 1.009 74 S HN 0.295 nan 8.310 nan 0.000 0.502 75 c N 2.819 121.515 118.600 0.159 0.000 2.422 75 c HA -0.008 -17.303 4.570 -36.442 0.000 0.286 75 c C 1.756 175.964 174.090 0.198 0.000 1.412 75 c CA 0.277 56.702 56.329 0.160 0.000 1.786 75 c CB -1.166 41.389 42.510 0.074 0.000 1.835 75 c HN 0.805 nan 8.230 nan 0.000 0.533 76 D N -1.148 119.363 120.400 0.186 0.000 2.349 76 D HA 0.019 -17.207 4.640 -36.442 0.000 0.215 76 D C 0.522 176.945 176.300 0.204 0.000 1.016 76 D CA 0.046 54.145 54.000 0.166 0.000 0.870 76 D CB -0.266 40.613 40.800 0.132 0.000 0.917 76 D HN 0.643 nan 8.370 nan 0.000 0.524 77 Y N 2.165 122.520 120.300 0.091 0.000 2.712 77 Y HA -0.158 -17.475 4.550 -36.445 0.000 0.333 77 Y C 1.804 177.652 175.900 -0.086 0.000 1.225 77 Y CA -0.615 57.477 58.100 -0.014 0.000 1.499 77 Y CB 0.560 38.919 38.460 -0.170 0.000 1.288 77 Y HN 0.091 nan 8.280 nan 0.000 0.575 78 W N 5.822 126.740 121.300 -0.635 0.000 2.350 78 W HA -0.181 -17.383 4.660 -36.437 0.000 0.289 78 W C 0.880 177.181 176.519 -0.364 0.000 1.215 78 W CA 1.346 58.442 57.345 -0.414 0.000 1.236 78 W CB -0.500 28.727 29.460 -0.387 0.000 1.130 78 W HN 0.614 nan 8.180 nan 0.000 0.541 79 R N -0.100 119.437 120.500 -1.605 0.000 2.235 79 R HA -0.092 -17.617 4.340 -36.442 0.000 0.213 79 R C 1.060 177.180 176.300 -0.301 0.000 1.059 79 R CA 0.884 56.248 56.100 -1.228 0.000 0.997 79 R CB -0.444 29.091 30.300 -1.274 0.000 0.884 79 R HN 0.240 nan 8.270 nan 0.000 0.462 80 H N -0.562 118.461 119.070 -0.078 0.000 2.610 80 H HA 0.032 -17.278 4.556 -36.444 0.000 0.302 80 H C 1.712 177.071 175.328 0.052 0.000 1.063 80 H CA -0.494 55.615 56.048 0.102 0.000 1.159 80 H CB -0.490 29.334 29.762 0.103 0.000 1.427 80 H HN 0.332 nan 8.280 nan 0.000 0.553 81 c N -0.956 117.756 118.600 0.186 0.000 2.472 81 c HA 0.416 -16.879 4.570 -36.442 0.000 0.278 81 c C 1.800 175.903 174.090 0.021 0.000 1.447 81 c CA 0.379 56.778 56.329 0.117 0.000 1.773 81 c CB -0.797 41.806 42.510 0.154 0.000 1.793 81 c HN 0.481 nan 8.230 nan 0.000 0.544 82 A N 0.164 122.911 122.820 -0.122 0.000 2.610 82 A HA 0.584 -16.961 4.320 -36.442 0.000 0.290 82 A C -0.014 177.122 177.584 -0.747 0.000 1.001 82 A CA -0.057 51.770 52.037 -0.350 0.000 1.004 82 A CB -0.112 18.765 19.000 -0.205 0.000 1.220 82 A HN 0.319 nan 8.150 nan 0.000 0.507 83 V N 1.635 121.196 119.914 -0.588 0.000 2.470 83 V HA 0.214 -17.531 4.120 -36.442 0.000 0.276 83 V C -0.347 175.562 176.094 -0.309 0.000 1.040 83 V CA 0.021 62.032 62.300 -0.481 0.000 1.008 83 V CB 1.151 32.819 31.823 -0.259 0.000 0.990 83 V HN 0.518 nan 8.190 nan 0.000 0.477 84 D N 4.000 124.215 120.400 -0.308 0.000 2.464 84 D HA 0.639 -16.586 4.640 -36.442 0.000 0.243 84 D C 0.141 176.248 176.300 -0.322 0.000 1.104 84 D CA 0.635 54.463 54.000 -0.287 0.000 0.883 84 D CB 0.867 41.490 40.800 -0.295 0.000 1.050 84 D HN 0.798 nan 8.370 nan 0.000 0.524 85 G N 1.500 110.105 108.800 -0.325 0.000 2.351 85 G HA2 0.197 -17.709 3.960 -36.442 0.000 0.279 85 G HA3 0.197 -17.709 3.960 -36.442 0.000 0.279 85 G C -1.513 173.143 174.900 -0.408 0.000 1.297 85 G CA -0.983 43.915 45.100 -0.337 0.000 0.886 85 G HN 0.194 nan 8.290 nan 0.000 0.493 86 F N 0.824 120.868 119.950 0.157 0.000 2.420 86 F HA 0.594 -16.741 4.527 -36.436 0.000 0.342 86 F C 0.925 176.680 175.800 -0.075 0.000 1.113 86 F CA -0.842 57.146 58.000 -0.020 0.000 1.059 86 F CB 1.653 40.586 39.000 -0.111 0.000 1.128 86 F HN 0.176 nan 8.300 nan 0.000 0.475 87 L N 3.161 124.409 121.223 0.042 0.000 2.477 87 L HA 0.000 -17.525 4.340 -36.442 0.000 0.272 87 L C 0.818 177.669 176.870 -0.031 0.000 1.157 87 L CA -0.393 54.406 54.840 -0.068 0.000 0.889 87 L CB 0.395 42.362 42.059 -0.152 0.000 1.158 87 L HN 0.941 nan 8.230 nan 0.000 0.473 88 c N 0.500 119.087 118.600 -0.022 0.000 2.419 88 c HA -0.153 -17.448 4.570 -36.442 0.000 0.281 88 c C 2.805 176.886 174.090 -0.016 0.000 1.336 88 c CA 1.127 57.443 56.329 -0.022 0.000 1.770 88 c CB -0.966 41.554 42.510 0.016 0.000 1.929 88 c HN 1.039 nan 8.230 nan 0.000 0.509 89 S N -0.896 114.798 115.700 -0.010 0.000 2.469 89 S HA -0.140 -17.535 4.470 -36.442 0.000 0.238 89 S C 1.237 175.826 174.600 -0.019 0.000 0.998 89 S CA 1.548 59.742 58.200 -0.010 0.000 0.957 89 S CB -0.778 62.420 63.200 -0.004 0.000 0.764 89 S HN 0.711 nan 8.310 nan 0.000 0.514 90 c N 0.278 118.862 118.600 -0.026 0.000 2.791 90 c HA 0.405 -16.890 4.570 -36.442 0.000 0.270 90 c C 1.524 175.587 174.090 -0.044 0.000 1.257 90 c CA -0.646 55.666 56.329 -0.029 0.000 1.699 90 c CB -1.603 40.893 42.510 -0.023 0.000 1.904 90 c HN 0.697 nan 8.230 nan 0.000 0.603 91 c N 0.519 119.091 118.600 -0.047 0.000 2.994 91 c HA 0.496 -16.799 4.570 -36.442 0.000 0.284 91 c C 1.839 175.935 174.090 0.009 0.000 1.404 91 c CA 0.382 56.678 56.329 -0.055 0.000 1.775 91 c CB -1.346 41.073 42.510 -0.151 0.000 2.458 91 c HN 0.760 nan 8.230 nan 0.000 0.593 92 G N 0.801 109.601 108.800 0.001 0.000 2.175 92 G HA2 -0.069 -17.974 3.960 -36.442 0.000 0.244 92 G HA3 -0.069 -17.974 3.960 -36.442 0.000 0.244 92 G C 0.363 175.271 174.900 0.013 0.000 0.982 92 G CA 0.212 45.318 45.100 0.009 0.000 0.641 92 G HN 0.795 nan 8.290 nan 0.000 0.527 93 G N -1.142 107.667 108.800 0.015 0.000 2.857 93 G HA2 0.924 -16.981 3.960 -36.442 0.000 0.217 93 G HA3 0.924 -16.981 3.960 -36.442 0.000 0.217 93 G C 0.195 175.098 174.900 0.005 0.000 1.357 93 G CA 0.893 46.002 45.100 0.015 0.000 1.033 93 G HN 1.444 nan 8.290 nan 0.000 0.571 94 T N -4.894 109.665 114.554 0.009 0.000 2.716 94 T HA 0.443 -17.073 4.350 -36.442 0.000 0.286 94 T C 1.603 176.316 174.700 0.022 0.000 1.052 94 T CA 0.807 62.910 62.100 0.005 0.000 1.024 94 T CB 0.950 69.816 68.868 -0.004 0.000 1.349 94 T HN 0.940 nan 8.240 nan 0.000 0.525 95 T N -1.360 113.210 114.554 0.028 0.000 2.929 95 T HA -0.042 -17.558 4.350 -36.442 0.000 0.271 95 T C 1.457 176.186 174.700 0.049 0.000 1.085 95 T CA 1.819 63.960 62.100 0.068 0.000 1.125 95 T CB -1.107 67.807 68.868 0.076 0.000 0.874 95 T HN 1.045 nan 8.240 nan 0.000 0.494 96 T N -0.962 113.604 114.554 0.019 0.000 3.170 96 T HA 0.356 -17.160 4.350 -36.442 0.000 0.288 96 T C 0.279 174.976 174.700 -0.005 0.000 0.992 96 T CA -0.006 62.095 62.100 0.002 0.000 0.909 96 T CB 0.215 69.074 68.868 -0.015 0.000 1.133 96 T HN 0.607 nan 8.240 nan 0.000 0.530 97 T N -0.652 113.907 114.554 0.007 0.000 2.916 97 T HA 0.589 -16.927 4.350 -36.442 0.000 0.298 97 T C -0.183 174.529 174.700 0.021 0.000 1.031 97 T CA -0.679 61.424 62.100 0.005 0.000 0.993 97 T CB 0.870 69.737 68.868 -0.001 0.000 1.045 97 T HN 0.218 nan 8.240 nan 0.000 0.454 98 c N 4.228 122.843 118.600 0.025 0.000 2.644 98 c HA 0.442 -16.853 4.570 -36.442 0.000 0.417 98 c C -1.749 172.365 174.090 0.040 0.000 1.304 98 c CA -0.580 55.777 56.329 0.047 0.000 2.035 98 c CB -0.297 42.241 42.510 0.047 0.000 2.673 98 c HN 0.717 nan 8.230 nan 0.000 0.602 99 P HA 0.101 nan 4.420 nan 0.000 0.267 99 P C -2.482 174.822 177.300 0.007 0.000 1.201 99 P CA -0.523 62.610 63.100 0.054 0.000 0.775 99 P CB -0.302 31.484 31.700 0.143 0.000 0.854 100 P HA 0.008 nan 4.420 nan 0.000 0.262 100 P C 0.935 178.198 177.300 -0.060 0.000 1.182 100 P CA 1.577 64.660 63.100 -0.029 0.000 0.761 100 P CB -0.099 31.586 31.700 -0.026 0.000 0.795 101 G N 1.860 110.626 108.800 -0.056 0.000 2.159 101 G HA2 -0.208 -18.113 3.960 -36.442 0.000 0.256 101 G HA3 -0.208 -18.113 3.960 -36.442 0.000 0.256 101 G C 0.160 174.998 174.900 -0.103 0.000 0.977 101 G CA 0.258 45.313 45.100 -0.075 0.000 0.652 101 G HN 0.811 nan 8.290 nan 0.000 0.531 102 S N -0.583 115.061 115.700 -0.094 0.000 2.537 102 S HA 0.795 -16.600 4.470 -36.442 0.000 0.301 102 S C -0.329 174.266 174.600 -0.008 0.000 1.092 102 S CA 0.060 58.212 58.200 -0.080 0.000 1.048 102 S CB 2.511 65.650 63.200 -0.103 0.000 1.053 102 S HN 0.517 nan 8.310 nan 0.000 0.501 103 T N 4.143 118.707 114.554 0.016 0.000 2.794 103 T HA 0.545 -16.970 4.350 -36.442 0.000 0.280 103 T C -2.767 171.975 174.700 0.070 0.000 0.987 103 T CA -1.344 60.778 62.100 0.036 0.000 0.993 103 T CB 1.251 70.141 68.868 0.037 0.000 0.939 103 T HN 0.461 nan 8.240 nan 0.000 0.449 104 P HA 0.146 nan 4.420 nan 0.000 0.268 104 P C -0.194 177.187 177.300 0.134 0.000 1.205 104 P CA -0.457 62.696 63.100 0.087 0.000 0.771 104 P CB 0.312 32.023 31.700 0.019 0.000 0.858 105 S N 3.399 119.230 115.700 0.218 0.000 2.548 105 S HA 0.255 -17.140 4.470 -36.442 0.000 0.277 105 S C -1.518 173.269 174.600 0.311 0.000 1.315 105 S CA -0.931 57.428 58.200 0.264 0.000 1.050 105 S CB 0.343 63.733 63.200 0.316 0.000 0.918 105 S HN 0.370 nan 8.310 nan 0.000 0.497 106 P HA 0.143 nan 4.420 nan 0.000 0.236 106 P C 0.422 177.871 177.300 0.249 0.000 1.177 106 P CA 0.386 63.614 63.100 0.213 0.000 0.773 106 P CB -0.262 31.528 31.700 0.150 0.000 0.878 107 I N -3.106 117.613 120.570 0.247 0.000 2.957 107 I HA 0.746 -16.949 4.170 -36.442 0.000 0.310 107 I C -0.352 175.697 176.117 -0.112 0.000 1.063 107 I CA -1.216 60.168 61.300 0.139 0.000 1.033 107 I CB 2.359 40.582 38.000 0.371 0.000 1.230 107 I HN -0.192 nan 8.210 nan 0.000 0.447 111 G N 2.657 111.590 108.800 0.222 0.000 2.453 111 G HA2 0.704 -17.202 3.960 -36.442 0.000 0.323 111 G HA3 0.704 -17.202 3.960 -36.442 0.000 0.323 111 G C -1.042 173.957 174.900 0.165 0.000 1.198 111 G CA -0.404 44.860 45.100 0.273 0.000 0.959 111 G HN 0.424 nan 8.290 nan 0.000 0.482 112 T N 0.774 115.420 114.554 0.152 0.000 2.770 112 T HA 0.436 -17.079 4.350 -36.442 0.000 0.297 112 T C -0.421 174.394 174.700 0.192 0.000 0.997 112 T CA -0.150 62.039 62.100 0.149 0.000 0.949 112 T CB 0.294 69.225 68.868 0.105 0.000 0.941 112 T HN 0.557 nan 8.240 nan 0.000 0.457 113 c N 2.867 121.627 118.600 0.268 0.000 2.456 113 c HA 0.503 -16.792 4.570 -36.442 0.000 0.325 113 c C 0.233 174.573 174.090 0.417 0.000 1.217 113 c CA -1.050 55.486 56.329 0.345 0.000 1.687 113 c CB 0.326 43.060 42.510 0.372 0.000 2.270 113 c HN 0.962 nan 8.230 nan 0.000 0.499 114 H N 2.402 121.608 119.070 0.226 0.000 2.620 114 H HA 0.297 -17.013 4.556 -36.444 0.000 0.313 114 H C 0.117 175.409 175.328 -0.060 0.000 1.075 114 H CA 0.420 56.513 56.048 0.075 0.000 1.397 114 H CB 0.498 30.268 29.762 0.014 0.000 1.446 114 H HN 0.645 nan 8.280 nan 0.000 0.493 115 N N 6.704 124.865 118.700 -0.898 0.000 2.420 115 N HA 0.101 -17.024 4.740 -36.442 0.000 0.249 115 N C -2.043 172.797 175.510 -1.115 0.000 1.033 115 N CA -2.300 49.888 53.050 -1.437 0.000 0.944 115 N CB 1.286 38.862 38.487 -1.517 0.000 1.113 115 N HN 0.505 nan 8.380 nan 0.000 0.502 116 P HA -0.020 nan 4.420 nan 0.000 0.237 116 P C 0.218 177.207 177.300 -0.519 0.000 1.178 116 P CA 0.953 63.725 63.100 -0.545 0.000 0.766 116 P CB 0.370 31.840 31.700 -0.384 0.000 0.876 117 H N 1.033 119.892 119.070 -0.351 0.000 2.329 117 H HA -0.058 -17.368 4.556 -36.443 0.000 0.306 117 H C 1.641 176.858 175.328 -0.184 0.000 1.062 117 H CA 1.776 57.693 56.048 -0.218 0.000 1.364 117 H CB -0.200 29.440 29.762 -0.203 0.000 1.409 117 H HN 0.218 nan 8.280 nan 0.000 0.519 118 D N -0.891 119.434 120.400 -0.126 0.000 2.349 118 D HA 0.089 -17.136 4.640 -36.442 0.000 0.214 118 D C 1.570 177.796 176.300 -0.124 0.000 1.063 118 D CA 0.638 54.585 54.000 -0.088 0.000 0.847 118 D CB 0.051 40.828 40.800 -0.039 0.000 0.933 118 D HN 0.452 nan 8.370 nan 0.000 0.513 119 G N 0.348 109.007 108.800 -0.235 0.000 2.148 119 G HA2 -0.318 -18.223 3.960 -36.442 0.000 0.254 119 G HA3 -0.318 -18.223 3.960 -36.442 0.000 0.254 119 G C 0.066 174.887 174.900 -0.131 0.000 0.981 119 G CA 0.447 45.453 45.100 -0.157 0.000 0.670 119 G HN 0.495 nan 8.290 nan 0.000 0.528 120 K N 0.267 120.516 120.400 -0.252 0.000 2.118 120 K HA 0.542 -17.003 4.320 -36.442 0.000 0.254 120 K C -0.926 175.505 176.600 -0.283 0.000 0.961 120 K CA -0.969 55.170 56.287 -0.246 0.000 0.876 120 K CB 1.042 33.336 32.500 -0.344 0.000 1.077 120 K HN 0.033 nan 8.250 nan 0.000 0.440 121 D N 1.002 121.269 120.400 -0.222 0.000 2.210 121 D HA 0.267 -16.958 4.640 -36.442 0.000 0.249 121 D C -0.986 175.156 176.300 -0.263 0.000 1.078 121 D CA 0.055 54.010 54.000 -0.075 0.000 0.875 121 D CB 0.650 41.465 40.800 0.026 0.000 1.175 121 D HN 0.247 nan 8.370 nan 0.000 0.440 122 Y N 0.195 120.563 120.300 0.113 0.000 2.499 122 Y HA 0.392 -16.926 4.550 -36.446 0.000 0.347 122 Y C 0.031 176.000 175.900 0.115 0.000 0.987 122 Y CA -1.041 57.141 58.100 0.136 0.000 1.044 122 Y CB 1.385 40.003 38.460 0.264 0.000 1.245 122 Y HN 0.072 nan 8.280 nan 0.000 0.461 123 L N 4.753 126.102 121.223 0.210 0.000 2.313 123 L HA 0.309 -17.217 4.340 -36.442 0.000 0.282 123 L C -0.778 176.123 176.870 0.051 0.000 1.092 123 L CA -0.225 54.677 54.840 0.103 0.000 0.831 123 L CB 0.202 42.292 42.059 0.051 0.000 1.159 123 L HN 0.398 nan 8.230 nan 0.000 0.442 124 I N 2.476 123.011 120.570 -0.057 0.000 2.433 124 I HA 0.226 -17.469 4.170 -36.442 0.000 0.292 124 I C 0.151 175.991 176.117 -0.461 0.000 1.001 124 I CA -0.175 60.952 61.300 -0.288 0.000 1.119 124 I CB 1.732 39.469 38.000 -0.438 0.000 1.289 124 I HN 0.451 nan 8.210 nan 0.000 0.438 125 S N 6.200 121.658 115.700 -0.403 0.000 2.429 125 S HA 0.478 -16.918 4.470 -36.442 0.000 0.302 125 S C -0.905 173.444 174.600 -0.419 0.000 1.115 125 S CA -0.330 57.659 58.200 -0.352 0.000 1.095 125 S CB 0.090 63.225 63.200 -0.108 0.000 0.987 125 S HN 0.320 nan 8.310 nan 0.000 0.474 126 Y N 5.291 125.485 120.300 -0.176 0.000 2.751 126 Y HA 0.278 -17.059 4.550 -36.478 0.000 0.333 126 Y C 1.045 176.853 175.900 -0.152 0.000 1.122 126 Y CA -0.667 57.377 58.100 -0.093 0.000 1.367 126 Y CB 0.153 38.565 38.460 -0.081 0.000 1.242 126 Y HN 0.586 nan 8.280 nan 0.000 0.505 127 H N 2.182 121.306 119.070 0.091 0.000 2.548 127 H HA 0.124 -17.152 4.556 -36.387 0.000 0.331 127 H C -0.458 174.987 175.328 0.194 0.000 1.093 127 H CA -0.361 55.755 56.048 0.113 0.000 1.367 127 H CB 1.118 30.919 29.762 0.064 0.000 1.455 127 H HN 0.556 nan 8.280 nan 0.000 0.519 128 D N 1.607 122.220 120.400 0.355 0.000 2.312 128 D HA 0.148 -17.077 4.640 -36.442 0.000 0.248 128 D C -0.071 176.399 176.300 0.283 0.000 1.086 128 D CA -0.149 54.082 54.000 0.385 0.000 0.948 128 D CB 1.214 42.324 40.800 0.517 0.000 1.162 128 D HN 0.397 nan 8.370 nan 0.000 0.446 129 c N 1.326 120.052 118.600 0.210 0.000 2.355 129 c HA 0.640 -16.655 4.570 -36.442 0.000 0.332 129 c C 0.215 174.386 174.090 0.134 0.000 1.255 129 c CA -0.660 55.759 56.329 0.150 0.000 1.792 129 c CB 0.067 42.658 42.510 0.135 0.000 2.300 129 c HN 0.563 nan 8.230 nan 0.000 0.515 130 c N 0.828 119.497 118.600 0.116 0.000 2.971 130 c HA 0.901 -16.394 4.570 -36.442 0.000 0.310 130 c C 1.085 175.201 174.090 0.043 0.000 1.285 130 c CA 0.406 56.802 56.329 0.111 0.000 1.593 130 c CB 0.869 43.465 42.510 0.142 0.000 2.076 130 c HN 1.280 nan 8.230 nan 0.000 0.472 131 G N 1.242 110.065 108.800 0.039 0.000 2.141 131 G HA2 -0.165 -18.070 3.960 -36.442 0.000 0.242 131 G HA3 -0.165 -18.070 3.960 -36.442 0.000 0.242 131 G C -0.387 174.478 174.900 -0.058 0.000 0.982 131 G CA 0.339 45.439 45.100 -0.000 0.000 0.662 131 G HN 0.751 nan 8.290 nan 0.000 0.527 132 K N 0.274 120.619 120.400 -0.092 0.000 2.482 132 K HA 0.605 -16.941 4.320 -36.442 0.000 0.257 132 K C 0.612 177.199 176.600 -0.021 0.000 0.969 132 K CA -0.269 55.922 56.287 -0.159 0.000 0.842 132 K CB 1.716 33.916 32.500 -0.501 0.000 1.359 132 K HN 0.243 nan 8.250 nan 0.000 0.441 133 T N -1.164 113.393 114.554 0.006 0.000 2.766 133 T HA 0.327 -17.188 4.350 -36.442 0.000 0.295 133 T C 0.535 175.300 174.700 0.107 0.000 1.024 133 T CA -0.888 61.248 62.100 0.059 0.000 1.018 133 T CB 0.690 69.573 68.868 0.026 0.000 1.002 133 T HN 0.604 nan 8.240 nan 0.000 0.532 134 A N 0.132 122.981 122.820 0.048 0.000 2.566 134 A HA 0.173 -17.372 4.320 -36.442 0.000 0.245 134 A C 1.865 179.242 177.584 -0.346 0.000 1.056 134 A CA -0.126 51.868 52.037 -0.072 0.000 0.757 134 A CB -0.868 18.159 19.000 0.045 0.000 0.979 134 A HN 1.165 nan 8.150 nan 0.000 0.508 135 c N 2.529 120.725 118.600 -0.674 0.000 2.429 135 c HA 0.189 -17.106 4.570 -36.442 0.000 0.277 135 c C 2.270 175.889 174.090 -0.786 0.000 1.262 135 c CA 1.748 57.656 56.329 -0.702 0.000 1.733 135 c CB -1.532 40.486 42.510 -0.819 0.000 2.010 135 c HN 2.157 nan 8.230 nan 0.000 0.483 136 G N 0.205 108.039 108.800 -1.609 0.000 2.176 136 G HA2 -0.235 -18.140 3.960 -36.442 0.000 0.253 136 G HA3 -0.235 -18.140 3.960 -36.442 0.000 0.253 136 G C 0.147 174.757 174.900 -0.483 0.000 0.979 136 G CA 0.504 44.957 45.100 -1.077 0.000 0.641 136 G HN 0.707 nan 8.290 nan 0.000 0.530 137 R N -1.409 118.873 120.500 -0.364 0.000 2.532 137 R HA 0.620 -16.905 4.340 -36.442 0.000 0.295 137 R C 0.909 177.268 176.300 0.097 0.000 0.968 137 R CA -0.028 56.026 56.100 -0.076 0.000 0.916 137 R CB 1.232 31.473 30.300 -0.098 0.000 1.124 137 R HN 0.656 nan 8.270 nan 0.000 0.463 138 c N 1.876 120.534 118.600 0.098 0.000 4.209 138 c HA -0.139 -17.434 4.570 -36.442 0.000 0.305 138 c C 0.563 174.740 174.090 0.146 0.000 1.339 138 c CA 0.400 56.786 56.329 0.094 0.000 2.062 138 c CB -2.411 40.123 42.510 0.040 0.000 1.307 138 c HN 0.798 nan 8.230 nan 0.000 0.706 139 Q N -0.151 119.772 119.800 0.206 0.000 2.311 139 Q HA 0.431 -17.094 4.340 -36.442 0.000 0.272 139 Q C 0.029 176.015 176.000 -0.024 0.000 1.012 139 Q CA 0.381 56.231 55.803 0.078 0.000 0.891 139 Q CB 0.479 29.278 28.738 0.101 0.000 1.201 139 Q HN 0.807 nan 8.270 nan 0.000 0.391 140 c N 3.486 122.023 118.600 -0.105 0.000 2.707 140 c HA 0.507 -16.788 4.570 -36.442 0.000 0.313 140 c C -0.025 173.983 174.090 -0.136 0.000 1.209 140 c CA -0.848 55.426 56.329 -0.092 0.000 1.635 140 c CB 1.511 43.970 42.510 -0.084 0.000 2.206 140 c HN 0.966 nan 8.230 nan 0.000 0.485 141 N N 0.601 119.239 118.700 -0.103 0.000 2.687 141 N HA 0.237 -16.888 4.740 -36.442 0.000 0.275 141 N C -0.918 174.537 175.510 -0.091 0.000 1.789 141 N CA 0.080 53.059 53.050 -0.119 0.000 0.806 141 N CB 0.574 38.998 38.487 -0.105 0.000 1.256 141 N HN 0.737 nan 8.380 nan 0.000 0.500 142 T N 0.423 114.919 114.554 -0.097 0.000 2.907 142 T HA 0.353 -17.162 4.350 -36.442 0.000 0.284 142 T C 0.484 175.133 174.700 -0.085 0.000 1.004 142 T CA -0.352 61.711 62.100 -0.063 0.000 1.063 142 T CB 1.657 70.509 68.868 -0.026 0.000 0.992 142 T HN 0.138 nan 8.240 nan 0.000 0.483 143 Q N 0.760 120.532 119.800 -0.046 0.000 2.055 143 Q HA 0.152 -17.373 4.340 -36.442 0.000 0.226 143 Q C -0.152 175.843 176.000 -0.009 0.000 0.805 143 Q CA -0.126 55.652 55.803 -0.042 0.000 1.072 143 Q CB 0.699 29.416 28.738 -0.034 0.000 1.219 143 Q HN 0.599 nan 8.270 nan 0.000 0.451 144 T N 2.400 116.960 114.554 0.009 0.000 2.829 144 T HA 0.064 -17.451 4.350 -36.442 0.000 0.293 144 T C 0.839 175.567 174.700 0.047 0.000 0.970 144 T CA 0.211 62.333 62.100 0.038 0.000 1.168 144 T CB 0.292 69.200 68.868 0.066 0.000 0.911 144 T HN 0.213 nan 8.240 nan 0.000 0.535 145 R N 0.319 120.845 120.500 0.044 0.000 3.989 145 R HA -0.133 -17.658 4.340 -36.442 0.000 0.377 145 R C 0.226 176.554 176.300 0.046 0.000 1.158 145 R CA 0.584 56.714 56.100 0.050 0.000 1.035 145 R CB -1.268 29.073 30.300 0.067 0.000 1.557 145 R HN 0.743 nan 8.270 nan 0.000 0.551 146 E N 1.652 121.870 120.200 0.030 0.000 2.354 146 E HA 0.190 -17.325 4.350 -36.442 0.000 0.269 146 E C -0.113 176.504 176.600 0.029 0.000 1.036 146 E CA 0.120 56.536 56.400 0.025 0.000 0.876 146 E CB 0.622 30.319 29.700 -0.005 0.000 1.009 146 E HN 0.009 nan 8.360 nan 0.000 0.416 147 R N 3.342 123.861 120.500 0.031 0.000 2.867 147 R HA 0.506 -17.019 4.340 -36.442 0.000 0.268 147 R C -2.322 173.898 176.300 -0.133 0.000 1.014 147 R CA -2.205 53.870 56.100 -0.041 0.000 0.946 147 R CB 0.838 31.113 30.300 -0.043 0.000 1.208 147 R HN 0.403 nan 8.270 nan 0.000 0.477 148 P HA 0.090 nan 4.420 nan 0.000 0.275 148 P C 0.773 177.509 177.300 -0.940 0.000 1.270 148 P CA -0.110 62.544 63.100 -0.742 0.000 0.791 148 P CB 0.342 31.593 31.700 -0.748 0.000 1.089 149 G N -0.700 107.507 108.800 -0.988 0.000 2.559 149 G HA2 -0.213 -18.119 3.960 -36.442 0.000 0.216 149 G HA3 -0.213 -18.119 3.960 -36.442 0.000 0.216 149 G C 0.828 175.682 174.900 -0.075 0.000 1.126 149 G CA 0.428 45.285 45.100 -0.405 0.000 0.778 149 G HN 0.617 nan 8.290 nan 0.000 0.543 150 Y N -0.135 120.142 120.300 -0.037 0.000 2.583 150 Y HA 0.334 -16.973 4.550 -36.428 0.000 0.293 150 Y C 0.757 176.695 175.900 0.063 0.000 1.157 150 Y CA -0.518 57.585 58.100 0.004 0.000 1.315 150 Y CB -0.155 38.294 38.460 -0.017 0.000 1.021 150 Y HN 0.224 nan 8.280 nan 0.000 0.536 151 E N 0.236 120.422 120.200 -0.023 0.000 3.167 151 E HA 0.113 -17.402 4.350 -36.442 0.000 0.212 151 E C -0.113 176.581 176.600 0.158 0.000 1.143 151 E CA -0.458 56.013 56.400 0.117 0.000 1.002 151 E CB -0.123 29.622 29.700 0.075 0.000 1.315 151 E HN 0.239 nan 8.360 nan 0.000 0.422 152 F N 0.468 120.430 119.950 0.020 0.000 2.126 152 F HA -0.168 -17.356 4.527 -36.192 0.000 0.299 152 F C 1.146 176.956 175.800 0.015 0.000 1.096 152 F CA 1.410 59.376 58.000 -0.057 0.000 1.255 152 F CB 0.048 38.915 39.000 -0.221 0.000 0.997 152 F HN 0.323 nan 8.300 nan 0.000 0.479 153 F N -0.424 119.654 119.950 0.214 0.000 2.811 153 F HA 0.074 -17.261 4.527 -36.436 0.000 0.301 153 F C 1.431 177.196 175.800 -0.058 0.000 1.151 153 F CA 0.341 58.329 58.000 -0.019 0.000 1.412 153 F CB -0.379 38.578 39.000 -0.072 0.000 1.113 153 F HN -0.104 nan 8.300 nan 0.000 0.579 154 L N -1.165 120.143 121.223 0.143 0.000 2.667 154 L HA 0.137 -17.388 4.340 -36.442 0.000 0.232 154 L C 0.370 177.303 176.870 0.106 0.000 1.138 154 L CA 0.072 54.971 54.840 0.100 0.000 0.921 154 L CB -0.230 41.885 42.059 0.092 0.000 1.180 154 L HN 0.157 nan 8.230 nan 0.000 0.487 155 H N 1.474 120.534 119.070 -0.017 0.000 2.459 155 H HA 0.168 -17.142 4.556 -36.443 0.000 0.332 155 H C -0.077 175.261 175.328 0.016 0.000 1.094 155 H CA -0.386 55.628 56.048 -0.056 0.000 1.224 155 H CB 1.461 31.139 29.762 -0.139 0.000 1.449 155 H HN 0.148 nan 8.280 nan 0.000 0.484 156 N N 2.961 121.405 118.700 -0.426 0.000 2.235 156 N HA -0.027 -17.152 4.740 -36.442 0.000 0.231 156 N C -0.744 174.444 175.510 -0.537 0.000 1.177 156 N CA -0.360 52.476 53.050 -0.357 0.000 0.874 156 N CB 0.393 38.741 38.487 -0.232 0.000 1.097 156 N HN 0.450 nan 8.380 nan 0.000 0.518 157 D N 0.480 120.330 120.400 -0.917 0.000 2.358 157 D HA 0.079 -17.146 4.640 -36.442 0.000 0.224 157 D C 0.341 176.352 176.300 -0.481 0.000 1.123 157 D CA 0.069 53.730 54.000 -0.565 0.000 0.833 157 D CB 0.840 41.453 40.800 -0.311 0.000 0.946 157 D HN 0.327 nan 8.370 nan 0.000 0.505 158 V N -1.636 117.904 119.914 -0.623 0.000 2.919 158 V HA 0.501 -17.244 4.120 -36.442 0.000 0.316 158 V C -0.006 175.684 176.094 -0.674 0.000 1.077 158 V CA -1.287 60.666 62.300 -0.579 0.000 0.977 158 V CB 2.067 33.497 31.823 -0.656 0.000 1.039 158 V HN -0.231 nan 8.190 nan 0.000 0.441 159 N N 1.940 120.325 118.700 -0.526 0.000 2.402 159 N HA 0.210 -16.916 4.740 -36.442 0.000 0.252 159 N C 0.016 175.283 175.510 -0.406 0.000 1.118 159 N CA -0.260 52.544 53.050 -0.410 0.000 0.945 159 N CB 0.306 38.658 38.487 -0.224 0.000 1.147 159 N HN 0.888 nan 8.380 nan 0.000 0.495 160 W N 2.226 123.456 121.300 -0.117 0.000 2.961 160 W HA 0.071 4.551 4.660 -0.301 0.000 0.240 160 W C 1.409 177.963 176.519 0.059 0.000 1.305 160 W CA -0.350 56.968 57.345 -0.045 0.000 1.465 160 W CB 0.152 29.572 29.460 -0.066 0.000 1.135 160 W HN 0.569 nan 8.180 nan 0.000 0.688 161 c N 0.991 119.721 118.600 0.216 0.000 2.576 161 c HA -0.077 -17.372 4.570 -36.442 0.000 0.267 161 c C 2.679 176.848 174.090 0.132 0.000 1.364 161 c CA 0.405 56.859 56.329 0.209 0.000 1.723 161 c CB -1.796 40.858 42.510 0.240 0.000 1.778 161 c HN 0.512 nan 8.230 nan 0.000 0.572 162 M N 0.348 119.986 119.600 0.064 0.000 2.346 162 M HA -0.060 -17.445 4.480 -36.442 0.000 0.263 162 M C 1.666 178.008 176.300 0.069 0.000 1.064 162 M CA 2.370 57.685 55.300 0.024 0.000 1.083 162 M CB -0.404 32.161 32.600 -0.058 0.000 1.399 162 M HN 0.213 nan 8.290 nan 0.000 0.435 163 A N 0.396 123.287 122.820 0.119 0.000 2.390 163 A HA 0.314 -17.232 4.320 -36.442 0.000 0.232 163 A C 0.305 177.958 177.584 0.115 0.000 1.233 163 A CA -0.576 51.534 52.037 0.122 0.000 0.907 163 A CB -0.292 18.805 19.000 0.162 0.000 0.967 163 A HN 0.564 nan 8.150 nan 0.000 0.512 164 N N -0.035 118.735 118.700 0.117 0.000 2.424 164 N HA 0.023 -17.102 4.740 -36.442 0.000 0.257 164 N C 0.796 176.352 175.510 0.077 0.000 1.250 164 N CA 0.057 53.169 53.050 0.103 0.000 0.946 164 N CB 0.722 39.277 38.487 0.114 0.000 1.175 164 N HN 0.459 nan 8.380 nan 0.000 0.477 165 E N 0.526 120.764 120.200 0.064 0.000 2.097 165 E HA -0.178 -17.693 4.350 -36.442 0.000 0.196 165 E C 0.072 176.699 176.600 0.045 0.000 1.000 165 E CA 1.125 57.554 56.400 0.048 0.000 0.804 165 E CB 0.217 29.940 29.700 0.039 0.000 0.740 165 E HN 0.395 nan 8.360 nan 0.000 0.454 166 N N -0.692 118.038 118.700 0.050 0.000 2.399 166 N HA 0.037 -17.089 4.740 -36.442 0.000 0.284 166 N C -0.346 175.206 175.510 0.070 0.000 1.025 166 N CA 0.080 53.160 53.050 0.049 0.000 0.885 166 N CB 1.728 40.236 38.487 0.036 0.000 1.339 166 N HN 0.032 nan 8.380 nan 0.000 0.487 167 S N 0.928 116.671 115.700 0.072 0.000 2.593 167 S HA 0.027 -17.368 4.470 -36.442 0.000 0.217 167 S C 0.501 175.173 174.600 0.121 0.000 0.966 167 S CA -0.160 58.095 58.200 0.092 0.000 0.914 167 S CB -0.304 62.937 63.200 0.067 0.000 0.776 167 S HN 0.479 nan 8.310 nan 0.000 0.523 168 T N 3.786 118.405 114.554 0.108 0.000 2.867 168 T HA 0.210 -17.305 4.350 -36.442 0.000 0.297 168 T C -0.547 174.271 174.700 0.196 0.000 0.989 168 T CA -0.090 62.090 62.100 0.133 0.000 1.159 168 T CB -0.133 68.786 68.868 0.085 0.000 0.928 168 T HN 0.370 nan 8.240 nan 0.000 0.538 169 F N 3.547 123.557 119.950 0.100 0.000 2.420 169 F HA 0.366 -16.964 4.527 -36.428 0.000 0.352 169 F C 0.859 176.786 175.800 0.211 0.000 1.108 169 F CA -0.737 57.344 58.000 0.135 0.000 1.162 169 F CB 0.844 39.901 39.000 0.096 0.000 1.118 169 F HN 0.722 nan 8.300 nan 0.000 0.510 170 H N 4.881 123.515 119.070 -0.727 0.000 2.367 170 H HA 0.308 -17.003 4.556 -36.445 0.000 0.304 170 H C -0.119 174.747 175.328 -0.769 0.000 1.023 170 H CA 1.172 56.876 56.048 -0.572 0.000 1.342 170 H CB 0.470 30.075 29.762 -0.261 0.000 1.486 170 H HN 0.714 nan 8.280 nan 0.000 0.596 171 c N -1.578 116.492 118.600 -0.883 0.000 3.295 171 c HA 0.707 -16.588 4.570 -36.442 0.000 0.341 171 c C -0.801 173.270 174.090 -0.032 0.000 1.418 171 c CA -0.707 55.346 56.329 -0.461 0.000 1.240 171 c CB 1.358 43.675 42.510 -0.322 0.000 1.562 171 c HN 0.401 nan 8.230 nan 0.000 0.457 172 T N 2.103 116.757 114.554 0.167 0.000 2.829 172 T HA 0.749 -16.766 4.350 -36.442 0.000 0.280 172 T C 0.212 175.011 174.700 0.165 0.000 0.999 172 T CA -0.019 62.234 62.100 0.256 0.000 0.983 172 T CB 1.542 70.558 68.868 0.248 0.000 0.968 172 T HN 1.143 nan 8.240 nan 0.000 0.446 173 T N -0.315 114.360 114.554 0.202 0.000 2.944 173 T HA 0.652 -16.863 4.350 -36.442 0.000 0.284 173 T C -0.180 174.649 174.700 0.216 0.000 1.010 173 T CA -0.869 61.331 62.100 0.168 0.000 1.025 173 T CB 1.190 70.138 68.868 0.133 0.000 1.079 173 T HN 0.308 nan 8.240 nan 0.000 0.516 174 S N 1.183 116.975 115.700 0.154 0.000 2.399 174 S HA 0.442 -16.953 4.470 -36.442 0.000 0.215 174 S C -0.493 174.051 174.600 -0.093 0.000 1.456 174 S CA -0.731 57.486 58.200 0.028 0.000 1.199 174 S CB 0.497 63.870 63.200 0.288 0.000 1.063 174 S HN 0.677 nan 8.310 nan 0.000 0.476 175 V N 3.774 123.610 119.914 -0.130 0.000 2.406 175 V HA 0.325 -17.420 4.120 -36.442 0.000 0.272 175 V C 0.099 176.121 176.094 -0.119 0.000 1.043 175 V CA -0.797 61.456 62.300 -0.077 0.000 0.915 175 V CB 1.112 32.937 31.823 0.003 0.000 0.988 175 V HN 0.693 nan 8.190 nan 0.000 0.466 176 L N 6.351 127.517 121.223 -0.096 0.000 2.369 176 L HA 0.237 -17.288 4.340 -36.442 0.000 0.279 176 L C 0.819 177.684 176.870 -0.008 0.000 1.108 176 L CA 0.837 55.638 54.840 -0.064 0.000 0.852 176 L CB 1.204 43.224 42.059 -0.064 0.000 1.169 176 L HN 0.487 nan 8.230 nan 0.000 0.452 177 V N 4.603 124.528 119.914 0.018 0.000 2.374 177 V HA 0.523 -17.222 4.120 -36.442 0.000 0.241 177 V C 1.160 177.298 176.094 0.074 0.000 1.034 177 V CA 1.041 63.360 62.300 0.032 0.000 1.037 177 V CB -0.599 31.233 31.823 0.015 0.000 0.682 177 V HN 1.022 nan 8.190 nan 0.000 0.463 178 G N -1.337 107.549 108.800 0.143 0.000 2.327 178 G HA2 0.288 -17.617 3.960 -36.442 0.000 0.291 178 G HA3 0.288 -17.617 3.960 -36.442 0.000 0.291 178 G C -1.524 173.509 174.900 0.222 0.000 1.290 178 G CA -0.943 44.272 45.100 0.191 0.000 0.857 178 G HN 0.096 nan 8.290 nan 0.000 0.520 179 L N 1.062 122.327 121.223 0.069 0.000 2.485 179 L HA 0.459 -17.066 4.340 -36.442 0.000 0.275 179 L C 1.475 178.284 176.870 -0.100 0.000 1.207 179 L CA 0.056 54.783 54.840 -0.188 0.000 0.855 179 L CB 0.808 42.736 42.059 -0.219 0.000 1.114 179 L HN 0.917 nan 8.230 nan 0.000 0.485 180 A N 0.000 122.741 122.820 -0.132 0.000 2.254 180 A HA 0.000 -17.545 4.320 -36.442 0.000 0.244 180 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 180 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486