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 2agz_1_H DATA FIRST_RESID 68 DATA SEQUENCE NEDEVNScDY WRHcAVDGFL cSccGGTTTT cPPGSTPSPI SXIGTcHNPH DATA SEQUENCE DGKDYLISYH DccGKTAcGR cQcNTQTRER PGYEFFLHND VNWcMANENS DATA SEQUENCE TFHcTTSVLV GLAKN 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 68 N HA 0.000 nan 4.740 nan 0.000 0.220 68 N C 0.000 175.456 175.510 -0.089 0.000 1.280 68 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 68 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 69 E N 2.006 122.166 120.200 -0.068 0.000 2.097 69 E HA -0.253 4.097 4.350 0.000 0.000 0.196 69 E C 0.908 177.466 176.600 -0.070 0.000 1.000 69 E CA 2.339 58.696 56.400 -0.071 0.000 0.804 69 E CB -0.873 28.801 29.700 -0.043 0.000 0.740 69 E HN 0.794 nan 8.360 nan 0.000 0.454 70 D N -0.229 120.144 120.400 -0.045 0.000 2.104 70 D HA -0.116 4.525 4.640 0.000 0.000 0.194 70 D C 1.989 178.266 176.300 -0.038 0.000 0.994 70 D CA 1.436 55.419 54.000 -0.027 0.000 0.830 70 D CB -0.264 40.531 40.800 -0.007 0.000 0.959 70 D HN 0.666 nan 8.370 nan 0.000 0.452 71 E N 0.145 120.309 120.200 -0.060 0.000 2.051 71 E HA -0.161 4.189 4.350 0.000 0.000 0.192 71 E C 2.078 178.528 176.600 -0.249 0.000 0.991 71 E CA 1.326 57.686 56.400 -0.067 0.000 0.799 71 E CB 0.155 29.840 29.700 -0.026 0.000 0.748 71 E HN 0.265 nan 8.360 nan 0.000 0.449 72 V N -0.465 119.168 119.914 -0.468 0.000 2.970 72 V HA -0.055 4.065 4.120 0.000 0.000 0.260 72 V C 1.042 177.062 176.094 -0.124 0.000 1.100 72 V CA 1.365 63.252 62.300 -0.688 0.000 1.122 72 V CB -0.361 31.109 31.823 -0.589 0.000 0.721 72 V HN 0.145 nan 8.190 nan 0.000 0.483 73 N N 1.105 119.766 118.700 -0.065 0.000 2.383 73 N HA 0.143 4.883 4.740 0.000 0.000 0.192 73 N C 0.551 176.094 175.510 0.055 0.000 1.141 73 N CA 0.718 53.773 53.050 0.009 0.000 0.851 73 N CB 0.421 38.901 38.487 -0.012 0.000 0.976 73 N HN 0.602 nan 8.380 nan 0.000 0.465 74 S N -0.682 115.083 115.700 0.107 0.000 2.509 74 S HA 0.204 4.674 4.470 0.000 0.000 0.297 74 S C 1.347 176.083 174.600 0.228 0.000 1.118 74 S CA -0.696 57.585 58.200 0.135 0.000 1.074 74 S CB 0.788 64.067 63.200 0.130 0.000 1.038 74 S HN 0.285 nan 8.310 nan 0.000 0.498 75 c N 2.983 121.675 118.600 0.153 0.000 2.422 75 c HA -0.015 4.555 4.570 0.000 0.000 0.286 75 c C 1.531 175.737 174.090 0.193 0.000 1.412 75 c CA 0.566 56.987 56.329 0.154 0.000 1.786 75 c CB -1.554 40.998 42.510 0.071 0.000 1.835 75 c HN 0.867 nan 8.230 nan 0.000 0.533 76 D N -1.505 119.005 120.400 0.184 0.000 2.340 76 D HA 0.044 4.684 4.640 0.000 0.000 0.220 76 D C 0.541 176.967 176.300 0.211 0.000 1.039 76 D CA -0.058 54.042 54.000 0.167 0.000 0.866 76 D CB -0.281 40.600 40.800 0.135 0.000 0.913 76 D HN 0.627 nan 8.370 nan 0.000 0.523 77 Y N 1.751 122.106 120.300 0.091 0.000 2.597 77 Y HA -0.122 4.428 4.550 0.000 0.000 0.336 77 Y C 1.679 177.539 175.900 -0.067 0.000 1.216 77 Y CA -0.755 57.339 58.100 -0.010 0.000 1.463 77 Y CB 0.578 38.932 38.460 -0.176 0.000 1.303 77 Y HN 0.169 nan 8.280 nan 0.000 0.576 78 W N 6.607 127.528 121.300 -0.632 0.000 2.350 78 W HA -0.223 4.437 4.660 0.000 0.000 0.289 78 W C 1.143 177.473 176.519 -0.315 0.000 1.215 78 W CA 1.530 58.645 57.345 -0.383 0.000 1.236 78 W CB -0.537 28.711 29.460 -0.354 0.000 1.130 78 W HN 0.690 nan 8.180 nan 0.000 0.541 79 R N -0.082 119.461 120.500 -1.595 0.000 2.310 79 R HA 0.003 4.343 4.340 0.000 0.000 0.202 79 R C 0.807 176.900 176.300 -0.344 0.000 0.933 79 R CA 0.804 56.142 56.100 -1.270 0.000 1.054 79 R CB -0.975 28.308 30.300 -1.696 0.000 0.985 79 R HN 0.072 nan 8.270 nan 0.000 0.489 80 H N 0.747 119.746 119.070 -0.118 0.000 2.660 80 H HA 0.100 4.656 4.556 0.000 0.000 0.310 80 H C 1.264 176.633 175.328 0.068 0.000 1.080 80 H CA -0.847 55.256 56.048 0.092 0.000 1.145 80 H CB 0.007 29.829 29.762 0.099 0.000 1.432 80 H HN 0.452 nan 8.280 nan 0.000 0.542 81 c N -1.228 117.492 118.600 0.199 0.000 2.481 81 c HA 0.466 5.036 4.570 0.000 0.000 0.275 81 c C 1.736 175.831 174.090 0.009 0.000 1.419 81 c CA 0.311 56.712 56.329 0.120 0.000 1.773 81 c CB -0.726 41.873 42.510 0.148 0.000 1.862 81 c HN 0.481 nan 8.230 nan 0.000 0.530 82 A N 0.319 123.044 122.820 -0.158 0.000 2.795 82 A HA 0.601 4.921 4.320 0.000 0.000 0.282 82 A C -0.167 176.941 177.584 -0.792 0.000 0.964 82 A CA -0.067 51.710 52.037 -0.434 0.000 1.045 82 A CB -0.114 18.672 19.000 -0.358 0.000 1.174 82 A HN 0.306 nan 8.150 nan 0.000 0.493 83 V N 1.487 121.102 119.914 -0.498 0.000 2.432 83 V HA 0.271 4.391 4.120 0.000 0.000 0.271 83 V C -0.500 175.431 176.094 -0.271 0.000 1.046 83 V CA -0.164 61.906 62.300 -0.382 0.000 0.945 83 V CB 1.275 32.988 31.823 -0.184 0.000 0.992 83 V HN 0.536 nan 8.190 nan 0.000 0.471 84 D N 3.916 124.148 120.400 -0.280 0.000 2.461 84 D HA 0.656 5.296 4.640 0.000 0.000 0.240 84 D C 0.139 176.255 176.300 -0.308 0.000 1.094 84 D CA 0.731 54.565 54.000 -0.277 0.000 0.868 84 D CB 1.071 41.693 40.800 -0.298 0.000 1.062 84 D HN 0.831 nan 8.370 nan 0.000 0.530 85 G N 1.744 110.353 108.800 -0.319 0.000 2.350 85 G HA2 0.117 4.077 3.960 0.000 0.000 0.282 85 G HA3 0.117 4.077 3.960 0.000 0.000 0.282 85 G C -1.398 173.300 174.900 -0.337 0.000 1.314 85 G CA -1.034 43.844 45.100 -0.369 0.000 0.915 85 G HN 0.226 nan 8.290 nan 0.000 0.499 86 F N 0.833 120.885 119.950 0.171 0.000 2.408 86 F HA 0.585 5.112 4.527 0.000 0.000 0.344 86 F C 1.064 176.827 175.800 -0.063 0.000 1.112 86 F CA -0.799 57.201 58.000 0.000 0.000 1.096 86 F CB 1.417 40.371 39.000 -0.076 0.000 1.129 86 F HN 0.194 nan 8.300 nan 0.000 0.486 87 L N 3.321 124.580 121.223 0.060 0.000 2.477 87 L HA 0.008 4.348 4.340 0.000 0.000 0.272 87 L C 0.881 177.733 176.870 -0.030 0.000 1.157 87 L CA -0.427 54.382 54.840 -0.052 0.000 0.889 87 L CB 0.485 42.465 42.059 -0.133 0.000 1.158 87 L HN 0.944 nan 8.230 nan 0.000 0.473 88 c N 0.537 119.120 118.600 -0.028 0.000 2.411 88 c HA -0.169 4.401 4.570 0.000 0.000 0.279 88 c C 2.811 176.888 174.090 -0.021 0.000 1.288 88 c CA 1.256 57.568 56.329 -0.030 0.000 1.764 88 c CB -0.928 41.585 42.510 0.005 0.000 1.974 88 c HN 1.039 nan 8.230 nan 0.000 0.498 89 S N -1.166 114.525 115.700 -0.015 0.000 2.507 89 S HA -0.124 4.346 4.470 0.000 0.000 0.235 89 S C 1.192 175.779 174.600 -0.022 0.000 0.988 89 S CA 1.488 59.680 58.200 -0.013 0.000 0.944 89 S CB -0.704 62.492 63.200 -0.006 0.000 0.762 89 S HN 0.712 nan 8.310 nan 0.000 0.526 90 c N 0.135 118.718 118.600 -0.028 0.000 2.906 90 c HA 0.424 4.994 4.570 0.000 0.000 0.274 90 c C 1.527 175.588 174.090 -0.048 0.000 1.257 90 c CA -0.664 55.647 56.329 -0.031 0.000 1.695 90 c CB -1.430 41.066 42.510 -0.023 0.000 1.958 90 c HN 0.692 nan 8.230 nan 0.000 0.619 91 c N 0.644 119.211 118.600 -0.054 0.000 2.994 91 c HA 0.495 5.065 4.570 0.000 0.000 0.284 91 c C 1.862 175.949 174.090 -0.005 0.000 1.404 91 c CA 0.468 56.755 56.329 -0.070 0.000 1.775 91 c CB -1.395 41.012 42.510 -0.172 0.000 2.458 91 c HN 0.779 nan 8.230 nan 0.000 0.593 92 G N 0.659 109.455 108.800 -0.006 0.000 2.175 92 G HA2 -0.051 3.909 3.960 0.000 0.000 0.244 92 G HA3 -0.051 3.909 3.960 0.000 0.000 0.244 92 G C 0.338 175.244 174.900 0.009 0.000 0.982 92 G CA 0.158 45.261 45.100 0.005 0.000 0.641 92 G HN 0.784 nan 8.290 nan 0.000 0.527 93 G N -1.127 107.678 108.800 0.009 0.000 2.990 93 G HA2 0.931 4.891 3.960 0.000 0.000 0.208 93 G HA3 0.931 4.891 3.960 0.000 0.000 0.208 93 G C 0.146 175.046 174.900 -0.001 0.000 1.334 93 G CA 0.897 46.002 45.100 0.009 0.000 1.024 93 G HN 1.414 nan 8.290 nan 0.000 0.574 94 T N -4.902 109.653 114.554 0.001 0.000 2.742 94 T HA 0.449 4.799 4.350 0.000 0.000 0.282 94 T C 1.197 175.904 174.700 0.011 0.000 1.025 94 T CA 0.434 62.532 62.100 -0.002 0.000 1.020 94 T CB 1.079 69.942 68.868 -0.009 0.000 1.317 94 T HN 0.234 nan 8.240 nan 0.000 0.538 95 T N 1.348 115.911 114.554 0.015 0.000 2.803 95 T HA -0.039 4.311 4.350 0.000 0.000 0.269 95 T C 1.581 176.299 174.700 0.031 0.000 1.052 95 T CA 2.070 64.198 62.100 0.048 0.000 1.136 95 T CB -0.660 68.236 68.868 0.046 0.000 0.864 95 T HN 0.966 nan 8.240 nan 0.000 0.467 96 T N -0.223 114.334 114.554 0.005 0.000 3.200 96 T HA 0.317 4.667 4.350 0.000 0.000 0.284 96 T C 0.227 174.917 174.700 -0.016 0.000 1.009 96 T CA -0.439 61.654 62.100 -0.012 0.000 0.907 96 T CB 0.113 68.965 68.868 -0.025 0.000 1.120 96 T HN 0.393 nan 8.240 nan 0.000 0.534 97 T N -0.853 113.699 114.554 -0.004 0.000 2.916 97 T HA 0.569 4.919 4.350 0.000 0.000 0.298 97 T C -0.173 174.534 174.700 0.011 0.000 1.031 97 T CA -0.687 61.411 62.100 -0.004 0.000 0.993 97 T CB 0.800 69.663 68.868 -0.007 0.000 1.045 97 T HN 0.212 nan 8.240 nan 0.000 0.454 98 c N 4.153 122.762 118.600 0.015 0.000 2.652 98 c HA 0.437 5.007 4.570 0.000 0.000 0.412 98 c C -1.751 172.360 174.090 0.034 0.000 1.294 98 c CA -0.541 55.810 56.329 0.036 0.000 2.127 98 c CB -0.292 42.239 42.510 0.035 0.000 2.691 98 c HN 0.714 nan 8.230 nan 0.000 0.615 99 P HA 0.119 nan 4.420 nan 0.000 0.267 99 P C -2.495 174.812 177.300 0.011 0.000 1.201 99 P CA -0.565 62.569 63.100 0.056 0.000 0.775 99 P CB -0.290 31.501 31.700 0.152 0.000 0.854 100 P HA 0.021 nan 4.420 nan 0.000 0.262 100 P C 0.936 178.202 177.300 -0.057 0.000 1.182 100 P CA 1.518 64.603 63.100 -0.026 0.000 0.761 100 P CB -0.055 31.632 31.700 -0.023 0.000 0.795 101 G N 1.792 110.559 108.800 -0.055 0.000 2.159 101 G HA2 -0.212 3.748 3.960 0.000 0.000 0.256 101 G HA3 -0.212 3.748 3.960 0.000 0.000 0.256 101 G C 0.201 175.038 174.900 -0.104 0.000 0.977 101 G CA 0.274 45.329 45.100 -0.075 0.000 0.652 101 G HN 0.797 nan 8.290 nan 0.000 0.531 102 S N -0.635 115.007 115.700 -0.096 0.000 2.578 102 S HA 0.805 5.276 4.470 0.000 0.000 0.301 102 S C -0.298 174.292 174.600 -0.017 0.000 1.091 102 S CA 0.073 58.221 58.200 -0.087 0.000 1.032 102 S CB 2.481 65.620 63.200 -0.101 0.000 1.064 102 S HN 0.524 nan 8.310 nan 0.000 0.508 103 T N 3.792 118.350 114.554 0.007 0.000 2.794 103 T HA 0.549 4.899 4.350 0.000 0.000 0.280 103 T C -2.779 171.957 174.700 0.061 0.000 0.987 103 T CA -1.349 60.769 62.100 0.029 0.000 0.993 103 T CB 1.281 70.168 68.868 0.032 0.000 0.939 103 T HN 0.463 nan 8.240 nan 0.000 0.449 104 P HA 0.127 nan 4.420 nan 0.000 0.268 104 P C -0.140 177.241 177.300 0.135 0.000 1.205 104 P CA -0.424 62.725 63.100 0.081 0.000 0.771 104 P CB 0.295 32.004 31.700 0.015 0.000 0.858 105 S N 3.218 119.052 115.700 0.223 0.000 2.548 105 S HA 0.251 4.721 4.470 0.000 0.000 0.277 105 S C -1.503 173.294 174.600 0.329 0.000 1.315 105 S CA -0.895 57.469 58.200 0.274 0.000 1.050 105 S CB 0.360 63.752 63.200 0.320 0.000 0.918 105 S HN 0.368 nan 8.310 nan 0.000 0.497 106 P HA 0.160 nan 4.420 nan 0.000 0.236 106 P C 0.410 177.853 177.300 0.238 0.000 1.177 106 P CA 0.376 63.610 63.100 0.223 0.000 0.773 106 P CB -0.261 31.534 31.700 0.158 0.000 0.878 107 I N -3.246 117.453 120.570 0.214 0.000 3.002 107 I HA 0.759 4.929 4.170 0.000 0.000 0.310 107 I C -0.455 175.562 176.117 -0.167 0.000 1.087 107 I CA -1.220 60.139 61.300 0.098 0.000 1.017 107 I CB 2.420 40.622 38.000 0.337 0.000 1.226 107 I HN -0.186 nan 8.210 nan 0.000 0.443 111 G N 1.245 110.150 108.800 0.174 0.000 2.608 111 G HA2 0.727 4.687 3.960 0.000 0.000 0.291 111 G HA3 0.727 4.687 3.960 0.000 0.000 0.291 111 G C -1.298 173.688 174.900 0.142 0.000 1.425 111 G CA -0.170 45.044 45.100 0.190 0.000 0.787 111 G HN 0.997 nan 8.290 nan 0.000 0.484 112 T N -2.566 112.072 114.554 0.141 0.000 2.855 112 T HA 0.639 4.989 4.350 0.000 0.000 0.281 112 T C -0.482 174.337 174.700 0.198 0.000 1.007 112 T CA -0.655 61.535 62.100 0.149 0.000 1.009 112 T CB 1.288 70.223 68.868 0.112 0.000 0.983 112 T HN 0.708 nan 8.240 nan 0.000 0.455 113 c N 2.307 121.068 118.600 0.270 0.000 2.563 113 c HA 0.579 5.149 4.570 0.000 0.000 0.314 113 c C -0.045 174.314 174.090 0.448 0.000 1.199 113 c CA -0.870 55.670 56.329 0.352 0.000 1.564 113 c CB 0.408 43.120 42.510 0.338 0.000 2.173 113 c HN 1.146 nan 8.230 nan 0.000 0.485 114 H N 2.350 121.581 119.070 0.269 0.000 2.690 114 H HA 0.270 4.826 4.556 0.000 0.000 0.314 114 H C 0.178 175.526 175.328 0.033 0.000 1.069 114 H CA 0.535 56.664 56.048 0.135 0.000 1.436 114 H CB 0.458 30.258 29.762 0.063 0.000 1.462 114 H HN 0.635 nan 8.280 nan 0.000 0.511 115 N N 6.743 125.053 118.700 -0.651 0.000 2.420 115 N HA 0.101 4.841 4.740 0.000 0.000 0.249 115 N C -1.893 173.218 175.510 -0.664 0.000 1.033 115 N CA -2.412 49.963 53.050 -1.124 0.000 0.944 115 N CB 1.316 39.039 38.487 -1.272 0.000 1.113 115 N HN 0.478 nan 8.380 nan 0.000 0.502 116 P HA -0.155 nan 4.420 nan 0.000 0.218 116 P C 1.126 178.352 177.300 -0.123 0.000 1.149 116 P CA 1.189 64.242 63.100 -0.079 0.000 0.817 116 P CB 0.080 31.776 31.700 -0.008 0.000 0.785 117 H N 1.266 120.161 119.070 -0.292 0.000 2.457 117 H HA -0.115 4.441 4.556 0.000 0.000 0.294 117 H C 0.487 175.718 175.328 -0.163 0.000 1.064 117 H CA 2.023 57.953 56.048 -0.198 0.000 1.330 117 H CB 0.063 29.699 29.762 -0.210 0.000 1.395 117 H HN 0.188 nan 8.280 nan 0.000 0.541 118 D N -2.794 117.531 120.400 -0.126 0.000 2.520 118 D HA 0.131 4.771 4.640 0.000 0.000 0.223 118 D C 1.416 177.634 176.300 -0.136 0.000 1.186 118 D CA 0.562 54.499 54.000 -0.105 0.000 0.821 118 D CB -0.113 40.686 40.800 -0.002 0.000 1.072 118 D HN 0.278 nan 8.370 nan 0.000 0.518 119 G N 0.502 109.181 108.800 -0.201 0.000 2.168 119 G HA2 -0.354 3.606 3.960 0.000 0.000 0.257 119 G HA3 -0.354 3.606 3.960 0.000 0.000 0.257 119 G C -0.003 174.720 174.900 -0.295 0.000 0.997 119 G CA 0.613 45.611 45.100 -0.170 0.000 0.708 119 G HN 0.481 nan 8.290 nan 0.000 0.520 120 K N 0.380 120.549 120.400 -0.385 0.000 2.123 120 K HA 0.515 4.835 4.320 0.000 0.000 0.259 120 K C -0.701 175.629 176.600 -0.450 0.000 0.960 120 K CA -0.973 55.094 56.287 -0.366 0.000 0.872 120 K CB 1.129 33.400 32.500 -0.383 0.000 1.079 120 K HN 0.029 nan 8.250 nan 0.000 0.440 121 D N 1.289 121.502 120.400 -0.312 0.000 2.304 121 D HA 0.186 4.826 4.640 0.000 0.000 0.250 121 D C -0.907 175.215 176.300 -0.296 0.000 1.107 121 D CA 0.192 54.110 54.000 -0.136 0.000 0.885 121 D CB 0.528 41.327 40.800 -0.002 0.000 1.192 121 D HN 0.254 nan 8.370 nan 0.000 0.436 122 Y N 0.790 121.145 120.300 0.092 0.000 2.446 122 Y HA 0.265 4.815 4.550 0.000 0.000 0.345 122 Y C 0.004 175.955 175.900 0.085 0.000 0.984 122 Y CA -1.205 56.961 58.100 0.109 0.000 1.058 122 Y CB 1.320 39.914 38.460 0.224 0.000 1.220 122 Y HN 0.098 nan 8.280 nan 0.000 0.455 123 L N 4.947 126.271 121.223 0.167 0.000 2.418 123 L HA 0.203 4.543 4.340 0.000 0.000 0.274 123 L C -0.501 176.385 176.870 0.028 0.000 1.135 123 L CA 0.046 54.932 54.840 0.077 0.000 0.870 123 L CB -0.134 41.946 42.059 0.034 0.000 1.154 123 L HN 0.458 nan 8.230 nan 0.000 0.462 124 I N 2.813 123.331 120.570 -0.086 0.000 2.433 124 I HA 0.237 4.407 4.170 0.000 0.000 0.292 124 I C 0.336 176.186 176.117 -0.445 0.000 1.001 124 I CA -0.413 60.697 61.300 -0.316 0.000 1.119 124 I CB 1.763 39.450 38.000 -0.522 0.000 1.289 124 I HN 0.470 nan 8.210 nan 0.000 0.438 125 S N 5.970 121.443 115.700 -0.379 0.000 2.438 125 S HA 0.449 4.919 4.470 0.000 0.000 0.316 125 S C -0.755 173.642 174.600 -0.338 0.000 1.084 125 S CA -0.350 57.670 58.200 -0.300 0.000 1.107 125 S CB 0.090 63.251 63.200 -0.065 0.000 0.981 125 S HN 0.332 nan 8.310 nan 0.000 0.466 126 Y N 5.285 125.497 120.300 -0.147 0.000 2.736 126 Y HA 0.238 4.788 4.550 0.000 0.000 0.339 126 Y C 1.252 177.096 175.900 -0.093 0.000 1.301 126 Y CA -0.604 57.449 58.100 -0.078 0.000 1.676 126 Y CB -0.133 38.275 38.460 -0.086 0.000 1.725 126 Y HN 0.600 nan 8.280 nan 0.000 0.466 127 H N 1.266 120.380 119.070 0.074 0.000 2.707 127 H HA 0.068 4.624 4.556 0.000 0.000 0.359 127 H C -0.375 175.058 175.328 0.174 0.000 1.113 127 H CA 0.127 56.233 56.048 0.098 0.000 1.422 127 H CB 1.016 30.810 29.762 0.053 0.000 1.443 127 H HN 0.478 nan 8.280 nan 0.000 0.591 128 D N 1.046 121.651 120.400 0.341 0.000 2.332 128 D HA 0.206 4.847 4.640 0.000 0.000 0.252 128 D C -0.195 176.251 176.300 0.244 0.000 1.050 128 D CA -0.249 53.956 54.000 0.341 0.000 0.970 128 D CB 1.401 42.481 40.800 0.466 0.000 1.141 128 D HN 0.388 nan 8.370 nan 0.000 0.485 129 c N 1.025 119.722 118.600 0.162 0.000 2.355 129 c HA 0.669 5.239 4.570 0.000 0.000 0.332 129 c C 0.200 174.348 174.090 0.098 0.000 1.255 129 c CA -0.588 55.812 56.329 0.118 0.000 1.792 129 c CB 0.156 42.733 42.510 0.112 0.000 2.300 129 c HN 0.556 nan 8.230 nan 0.000 0.515 130 c N 0.801 119.456 118.600 0.092 0.000 2.971 130 c HA 0.887 5.457 4.570 0.000 0.000 0.310 130 c C 1.026 175.132 174.090 0.027 0.000 1.285 130 c CA 0.409 56.791 56.329 0.089 0.000 1.593 130 c CB 0.926 43.511 42.510 0.126 0.000 2.076 130 c HN 1.280 nan 8.230 nan 0.000 0.472 131 G N 1.411 110.226 108.800 0.025 0.000 2.141 131 G HA2 -0.160 3.800 3.960 0.000 0.000 0.242 131 G HA3 -0.160 3.800 3.960 0.000 0.000 0.242 131 G C -0.418 174.440 174.900 -0.070 0.000 0.982 131 G CA 0.306 45.400 45.100 -0.010 0.000 0.662 131 G HN 0.743 nan 8.290 nan 0.000 0.527 132 K N 0.195 120.531 120.400 -0.108 0.000 2.477 132 K HA 0.593 4.913 4.320 0.000 0.000 0.255 132 K C 0.600 177.182 176.600 -0.029 0.000 0.952 132 K CA -0.269 55.910 56.287 -0.180 0.000 0.826 132 K CB 1.737 33.909 32.500 -0.546 0.000 1.331 132 K HN 0.243 nan 8.250 nan 0.000 0.437 133 T N -1.104 113.455 114.554 0.009 0.000 2.766 133 T HA 0.325 4.675 4.350 0.000 0.000 0.295 133 T C 0.535 175.319 174.700 0.141 0.000 1.024 133 T CA -0.876 61.268 62.100 0.073 0.000 1.018 133 T CB 0.696 69.586 68.868 0.037 0.000 1.002 133 T HN 0.604 nan 8.240 nan 0.000 0.532 134 A N 0.170 123.044 122.820 0.091 0.000 2.561 134 A HA 0.159 4.479 4.320 0.000 0.000 0.251 134 A C 1.866 179.287 177.584 -0.272 0.000 1.062 134 A CA -0.103 51.934 52.037 0.001 0.000 0.761 134 A CB -0.943 18.126 19.000 0.115 0.000 0.986 134 A HN 1.167 nan 8.150 nan 0.000 0.510 135 c N 2.662 120.929 118.600 -0.555 0.000 2.413 135 c HA 0.174 4.744 4.570 0.000 0.000 0.276 135 c C 2.263 175.914 174.090 -0.732 0.000 1.248 135 c CA 1.714 57.672 56.329 -0.619 0.000 1.742 135 c CB -1.560 40.497 42.510 -0.754 0.000 2.017 135 c HN 2.198 nan 8.230 nan 0.000 0.481 136 G N 0.288 108.159 108.800 -1.548 0.000 2.179 136 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 136 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 136 G C 0.135 174.704 174.900 -0.552 0.000 0.977 136 G CA 0.537 44.928 45.100 -1.182 0.000 0.641 136 G HN 0.725 nan 8.290 nan 0.000 0.533 137 R N -1.432 118.821 120.500 -0.412 0.000 2.604 137 R HA 0.614 4.954 4.340 0.000 0.000 0.287 137 R C 0.954 177.307 176.300 0.089 0.000 0.970 137 R CA -0.043 56.001 56.100 -0.094 0.000 0.946 137 R CB 1.168 31.403 30.300 -0.108 0.000 1.127 137 R HN 0.636 nan 8.270 nan 0.000 0.473 138 c N 1.995 120.650 118.600 0.092 0.000 4.056 138 c HA -0.139 4.431 4.570 0.000 0.000 0.302 138 c C 0.552 174.733 174.090 0.153 0.000 1.356 138 c CA 0.424 56.809 56.329 0.094 0.000 2.074 138 c CB -2.345 40.190 42.510 0.042 0.000 1.328 138 c HN 0.784 nan 8.230 nan 0.000 0.684 139 Q N -0.099 119.830 119.800 0.214 0.000 2.297 139 Q HA 0.429 4.769 4.340 0.000 0.000 0.267 139 Q C 0.036 176.030 176.000 -0.010 0.000 1.006 139 Q CA 0.293 56.156 55.803 0.101 0.000 0.896 139 Q CB 0.499 29.306 28.738 0.116 0.000 1.186 139 Q HN 0.805 nan 8.270 nan 0.000 0.392 140 c N 3.623 122.172 118.600 -0.086 0.000 2.529 140 c HA 0.493 5.063 4.570 0.000 0.000 0.329 140 c C 0.169 174.182 174.090 -0.129 0.000 1.194 140 c CA -0.763 55.516 56.329 -0.084 0.000 1.779 140 c CB 1.315 43.774 42.510 -0.085 0.000 2.322 140 c HN 0.963 nan 8.230 nan 0.000 0.500 141 N N 0.597 119.237 118.700 -0.100 0.000 2.664 141 N HA 0.199 4.939 4.740 0.000 0.000 0.287 141 N C -0.797 174.658 175.510 -0.092 0.000 1.869 141 N CA 0.045 53.024 53.050 -0.118 0.000 0.832 141 N CB 0.528 38.952 38.487 -0.105 0.000 1.293 141 N HN 0.714 nan 8.380 nan 0.000 0.498 142 T N 0.417 114.914 114.554 -0.095 0.000 2.909 142 T HA 0.314 4.664 4.350 0.000 0.000 0.286 142 T C 0.549 175.192 174.700 -0.095 0.000 1.002 142 T CA -0.244 61.817 62.100 -0.066 0.000 1.074 142 T CB 1.494 70.345 68.868 -0.029 0.000 0.984 142 T HN 0.147 nan 8.240 nan 0.000 0.495 143 Q N 0.692 120.458 119.800 -0.057 0.000 2.055 143 Q HA 0.146 4.486 4.340 0.000 0.000 0.226 143 Q C -0.155 175.832 176.000 -0.021 0.000 0.805 143 Q CA -0.115 55.655 55.803 -0.055 0.000 1.072 143 Q CB 0.650 29.363 28.738 -0.042 0.000 1.219 143 Q HN 0.596 nan 8.270 nan 0.000 0.451 144 T N 2.287 116.840 114.554 -0.003 0.000 2.793 144 T HA 0.075 4.425 4.350 0.000 0.000 0.289 144 T C 0.823 175.546 174.700 0.038 0.000 0.956 144 T CA 0.275 62.393 62.100 0.029 0.000 1.177 144 T CB 0.214 69.117 68.868 0.059 0.000 0.897 144 T HN 0.299 nan 8.240 nan 0.000 0.533 145 R N -0.044 120.479 120.500 0.038 0.000 3.922 145 R HA -0.140 4.200 4.340 0.000 0.000 0.447 145 R C 0.301 176.622 176.300 0.036 0.000 1.035 145 R CA 0.679 56.806 56.100 0.046 0.000 1.289 145 R CB -1.189 29.152 30.300 0.068 0.000 1.906 145 R HN 0.686 nan 8.270 nan 0.000 0.540 146 E N 1.963 122.172 120.200 0.015 0.000 2.392 146 E HA 0.117 4.467 4.350 0.000 0.000 0.264 146 E C -0.115 176.493 176.600 0.014 0.000 1.024 146 E CA 0.420 56.823 56.400 0.006 0.000 0.903 146 E CB 0.604 30.287 29.700 -0.029 0.000 0.963 146 E HN 0.031 nan 8.360 nan 0.000 0.432 147 R N 3.350 123.858 120.500 0.014 0.000 2.867 147 R HA 0.503 4.843 4.340 0.000 0.000 0.268 147 R C -2.315 173.903 176.300 -0.138 0.000 1.014 147 R CA -2.219 53.846 56.100 -0.059 0.000 0.946 147 R CB 0.852 31.111 30.300 -0.067 0.000 1.208 147 R HN 0.402 nan 8.270 nan 0.000 0.477 148 P HA 0.087 nan 4.420 nan 0.000 0.275 148 P C 0.774 177.526 177.300 -0.914 0.000 1.270 148 P CA -0.104 62.572 63.100 -0.706 0.000 0.791 148 P CB 0.364 31.657 31.700 -0.678 0.000 1.089 149 G N -0.496 107.713 108.800 -0.986 0.000 2.559 149 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 149 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 149 G C 0.873 175.735 174.900 -0.064 0.000 1.126 149 G CA 0.455 45.310 45.100 -0.409 0.000 0.778 149 G HN 0.633 nan 8.290 nan 0.000 0.543 150 Y N -0.200 120.081 120.300 -0.031 0.000 2.616 150 Y HA 0.308 4.858 4.550 0.000 0.000 0.296 150 Y C 0.843 176.786 175.900 0.072 0.000 1.154 150 Y CA -0.367 57.741 58.100 0.014 0.000 1.325 150 Y CB -0.126 38.327 38.460 -0.011 0.000 1.007 150 Y HN 0.210 nan 8.280 nan 0.000 0.542 151 E N 0.383 120.546 120.200 -0.062 0.000 2.969 151 E HA 0.109 4.459 4.350 0.000 0.000 0.213 151 E C -0.165 176.524 176.600 0.147 0.000 1.107 151 E CA -0.462 55.993 56.400 0.092 0.000 1.007 151 E CB -0.089 29.632 29.700 0.035 0.000 1.326 151 E HN 0.292 nan 8.360 nan 0.000 0.432 152 F N 0.505 120.478 119.950 0.039 0.000 2.134 152 F HA -0.110 4.417 4.527 0.000 0.000 0.299 152 F C 1.163 176.991 175.800 0.047 0.000 1.097 152 F CA 1.216 59.202 58.000 -0.024 0.000 1.264 152 F CB 0.088 38.994 39.000 -0.157 0.000 1.001 152 F HN 0.321 nan 8.300 nan 0.000 0.479 153 F N -0.183 119.891 119.950 0.208 0.000 2.802 153 F HA 0.032 4.559 4.527 0.000 0.000 0.300 153 F C 1.460 177.229 175.800 -0.052 0.000 1.168 153 F CA 0.455 58.453 58.000 -0.005 0.000 1.433 153 F CB -0.406 38.566 39.000 -0.047 0.000 1.115 153 F HN -0.088 nan 8.300 nan 0.000 0.582 154 L N -1.252 120.052 121.223 0.135 0.000 2.667 154 L HA 0.126 4.466 4.340 0.000 0.000 0.232 154 L C 0.409 177.328 176.870 0.081 0.000 1.138 154 L CA 0.068 54.961 54.840 0.088 0.000 0.921 154 L CB -0.297 41.810 42.059 0.080 0.000 1.180 154 L HN 0.151 nan 8.230 nan 0.000 0.487 155 H N 1.521 120.559 119.070 -0.054 0.000 2.459 155 H HA 0.168 4.724 4.556 0.000 0.000 0.332 155 H C -0.066 175.242 175.328 -0.034 0.000 1.094 155 H CA -0.402 55.586 56.048 -0.099 0.000 1.224 155 H CB 1.462 31.112 29.762 -0.186 0.000 1.449 155 H HN 0.139 nan 8.280 nan 0.000 0.484 156 N N 3.021 121.453 118.700 -0.447 0.000 2.235 156 N HA -0.025 4.715 4.740 0.000 0.000 0.231 156 N C -0.766 174.416 175.510 -0.545 0.000 1.177 156 N CA -0.355 52.470 53.050 -0.375 0.000 0.874 156 N CB 0.391 38.719 38.487 -0.265 0.000 1.097 156 N HN 0.450 nan 8.380 nan 0.000 0.518 157 D N 0.547 120.386 120.400 -0.934 0.000 2.358 157 D HA 0.091 4.731 4.640 0.000 0.000 0.224 157 D C 0.339 176.343 176.300 -0.493 0.000 1.123 157 D CA 0.060 53.706 54.000 -0.590 0.000 0.833 157 D CB 0.886 41.472 40.800 -0.357 0.000 0.946 157 D HN 0.323 nan 8.370 nan 0.000 0.505 158 V N -1.843 117.706 119.914 -0.608 0.000 3.046 158 V HA 0.519 4.639 4.120 0.000 0.000 0.316 158 V C -0.006 175.711 176.094 -0.628 0.000 1.104 158 V CA -1.278 60.690 62.300 -0.553 0.000 1.006 158 V CB 2.078 33.521 31.823 -0.633 0.000 1.058 158 V HN -0.231 nan 8.190 nan 0.000 0.440 159 N N 1.490 119.886 118.700 -0.506 0.000 2.402 159 N HA 0.227 4.967 4.740 0.000 0.000 0.252 159 N C -0.001 175.279 175.510 -0.382 0.000 1.118 159 N CA -0.308 52.513 53.050 -0.381 0.000 0.945 159 N CB 0.328 38.694 38.487 -0.203 0.000 1.147 159 N HN 0.879 nan 8.380 nan 0.000 0.495 160 W N 2.162 123.412 121.300 -0.083 0.000 2.961 160 W HA 0.070 4.730 4.660 0.000 0.000 0.240 160 W C 1.417 177.980 176.519 0.073 0.000 1.305 160 W CA -0.367 56.966 57.345 -0.021 0.000 1.465 160 W CB 0.133 29.563 29.460 -0.051 0.000 1.135 160 W HN 0.564 nan 8.180 nan 0.000 0.688 161 c N 1.017 119.763 118.600 0.242 0.000 2.539 161 c HA -0.075 4.495 4.570 0.000 0.000 0.271 161 c C 2.683 176.856 174.090 0.138 0.000 1.412 161 c CA 0.389 56.848 56.329 0.217 0.000 1.729 161 c CB -1.836 40.816 42.510 0.237 0.000 1.739 161 c HN 0.521 nan 8.230 nan 0.000 0.570 162 M N 0.387 120.031 119.600 0.073 0.000 2.346 162 M HA -0.049 4.431 4.480 0.000 0.000 0.263 162 M C 1.624 177.967 176.300 0.072 0.000 1.064 162 M CA 2.327 57.643 55.300 0.026 0.000 1.083 162 M CB -0.358 32.201 32.600 -0.068 0.000 1.399 162 M HN 0.209 nan 8.290 nan 0.000 0.435 163 A N 0.518 123.414 122.820 0.126 0.000 2.430 163 A HA 0.318 4.638 4.320 0.000 0.000 0.243 163 A C 0.223 177.877 177.584 0.117 0.000 1.254 163 A CA -0.597 51.516 52.037 0.125 0.000 0.914 163 A CB -0.325 18.774 19.000 0.166 0.000 0.998 163 A HN 0.568 nan 8.150 nan 0.000 0.515 164 N N 0.050 118.821 118.700 0.117 0.000 2.424 164 N HA 0.009 4.749 4.740 0.000 0.000 0.257 164 N C 0.838 176.393 175.510 0.076 0.000 1.250 164 N CA 0.061 53.173 53.050 0.103 0.000 0.946 164 N CB 0.713 39.267 38.487 0.112 0.000 1.175 164 N HN 0.500 nan 8.380 nan 0.000 0.477 165 E N 0.619 120.857 120.200 0.063 0.000 2.118 165 E HA -0.192 4.158 4.350 0.000 0.000 0.195 165 E C 0.046 176.672 176.600 0.043 0.000 0.992 165 E CA 1.070 57.499 56.400 0.047 0.000 0.804 165 E CB 0.217 29.940 29.700 0.038 0.000 0.741 165 E HN 0.405 nan 8.360 nan 0.000 0.458 166 N N -0.385 118.344 118.700 0.047 0.000 2.448 166 N HA 0.029 4.769 4.740 0.000 0.000 0.279 166 N C -0.278 175.271 175.510 0.065 0.000 1.025 166 N CA 0.063 53.140 53.050 0.046 0.000 0.898 166 N CB 1.759 40.265 38.487 0.031 0.000 1.303 166 N HN 0.026 nan 8.380 nan 0.000 0.495 167 S N 1.036 116.777 115.700 0.068 0.000 2.603 167 S HA 0.018 4.488 4.470 0.000 0.000 0.220 167 S C 0.521 175.190 174.600 0.115 0.000 0.967 167 S CA -0.130 58.123 58.200 0.088 0.000 0.920 167 S CB -0.342 62.898 63.200 0.065 0.000 0.773 167 S HN 0.478 nan 8.310 nan 0.000 0.529 168 T N 3.811 118.425 114.554 0.101 0.000 2.867 168 T HA 0.189 4.540 4.350 0.000 0.000 0.297 168 T C -0.493 174.319 174.700 0.186 0.000 0.989 168 T CA -0.111 62.065 62.100 0.126 0.000 1.159 168 T CB -0.182 68.734 68.868 0.080 0.000 0.928 168 T HN 0.378 nan 8.240 nan 0.000 0.538 169 F N 3.792 123.800 119.950 0.097 0.000 2.438 169 F HA 0.319 4.846 4.527 0.000 0.000 0.356 169 F C 0.936 176.862 175.800 0.210 0.000 1.099 169 F CA -0.554 57.524 58.000 0.130 0.000 1.185 169 F CB 0.708 39.760 39.000 0.087 0.000 1.115 169 F HN 0.720 nan 8.300 nan 0.000 0.526 170 H N 5.015 123.648 119.070 -0.729 0.000 2.367 170 H HA 0.291 4.847 4.556 0.000 0.000 0.304 170 H C -0.103 174.776 175.328 -0.748 0.000 1.023 170 H CA 1.128 56.840 56.048 -0.559 0.000 1.342 170 H CB 0.439 30.041 29.762 -0.268 0.000 1.486 170 H HN 0.702 nan 8.280 nan 0.000 0.596 171 c N -1.849 116.207 118.600 -0.907 0.000 3.306 171 c HA 0.655 5.225 4.570 0.000 0.000 0.335 171 c C -0.350 173.681 174.090 -0.098 0.000 1.382 171 c CA -0.469 55.570 56.329 -0.484 0.000 1.254 171 c CB 1.290 43.599 42.510 -0.335 0.000 1.555 171 c HN 0.475 nan 8.230 nan 0.000 0.463 172 T N 0.774 115.412 114.554 0.141 0.000 2.893 172 T HA 0.879 5.230 4.350 0.000 0.000 0.291 172 T C -0.160 174.620 174.700 0.133 0.000 1.028 172 T CA 0.461 62.701 62.100 0.232 0.000 0.995 172 T CB 1.544 70.587 68.868 0.292 0.000 1.051 172 T HN 1.616 nan 8.240 nan 0.000 0.470 173 T N 0.314 114.975 114.554 0.178 0.000 2.926 173 T HA 0.765 5.115 4.350 0.000 0.000 0.289 173 T C -0.847 173.976 174.700 0.206 0.000 1.054 173 T CA -0.818 61.371 62.100 0.149 0.000 1.015 173 T CB 1.631 70.570 68.868 0.119 0.000 1.167 173 T HN 0.434 nan 8.240 nan 0.000 0.526 174 S N 0.879 116.670 115.700 0.151 0.000 2.745 174 S HA 0.528 4.998 4.470 0.000 0.000 0.283 174 S C -0.701 173.841 174.600 -0.097 0.000 1.170 174 S CA -0.714 57.488 58.200 0.003 0.000 1.119 174 S CB 0.963 64.283 63.200 0.199 0.000 1.035 174 S HN 0.716 nan 8.310 nan 0.000 0.483 175 V N 4.133 123.965 119.914 -0.136 0.000 2.394 175 V HA 0.389 4.509 4.120 0.000 0.000 0.282 175 V C 0.089 176.108 176.094 -0.125 0.000 1.031 175 V CA -0.769 61.480 62.300 -0.085 0.000 0.881 175 V CB 1.454 33.271 31.823 -0.010 0.000 0.982 175 V HN 0.807 nan 8.190 nan 0.000 0.451 176 L N 5.302 126.463 121.223 -0.103 0.000 2.361 176 L HA 0.244 4.584 4.340 0.000 0.000 0.278 176 L C 0.858 177.720 176.870 -0.013 0.000 1.113 176 L CA 0.254 55.052 54.840 -0.069 0.000 0.849 176 L CB 1.274 43.288 42.059 -0.074 0.000 1.155 176 L HN 0.558 nan 8.230 nan 0.000 0.452 177 V N 4.483 124.406 119.914 0.016 0.000 2.492 177 V HA 0.430 4.550 4.120 0.000 0.000 0.241 177 V C 1.038 177.173 176.094 0.070 0.000 1.041 177 V CA 0.967 63.284 62.300 0.028 0.000 1.057 177 V CB -0.169 31.660 31.823 0.011 0.000 0.711 177 V HN 1.004 nan 8.190 nan 0.000 0.468 178 G N -1.164 107.720 108.800 0.140 0.000 2.327 178 G HA2 0.268 4.228 3.960 0.000 0.000 0.291 178 G HA3 0.268 4.228 3.960 0.000 0.000 0.291 178 G C -1.499 173.517 174.900 0.193 0.000 1.290 178 G CA -0.970 44.242 45.100 0.187 0.000 0.857 178 G HN 0.100 nan 8.290 nan 0.000 0.520 179 L N 0.998 122.238 121.223 0.029 0.000 2.456 179 L HA 0.486 4.826 4.340 0.000 0.000 0.272 179 L C 1.383 178.177 176.870 -0.127 0.000 1.189 179 L CA -0.052 54.647 54.840 -0.235 0.000 0.846 179 L CB 0.797 42.702 42.059 -0.256 0.000 1.111 179 L HN 0.891 nan 8.230 nan 0.000 0.475 180 A N 2.410 125.137 122.820 -0.156 0.000 2.313 180 A HA 0.569 4.889 4.320 0.000 0.000 0.261 180 A C 0.238 177.780 177.584 -0.069 0.000 1.090 180 A CA -0.300 51.696 52.037 -0.070 0.000 0.807 180 A CB 0.286 19.263 19.000 -0.039 0.000 1.055 180 A HN 0.692 nan 8.150 nan 0.000 0.492 181 K N 0.348 120.726 120.400 -0.035 0.000 2.339 181 K HA 0.508 4.828 4.320 0.000 0.000 0.286 181 K C 0.401 176.987 176.600 -0.023 0.000 1.050 181 K CA 0.330 56.600 56.287 -0.028 0.000 0.956 181 K CB -1.196 31.295 32.500 -0.014 0.000 0.990 181 K HN 1.531 nan 8.250 nan 0.000 0.475 182 N N 0.000 118.684 118.700 -0.027 0.000 1.763 182 N HA 0.000 4.740 4.740 0.000 0.000 0.220 182 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 182 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 182 N HN 0.000 nan 8.380 nan 0.000 0.667