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 3gcx_1_P DATA FIRST_RESID 61 DATA SEQUENCE TATFHRCAKD PWRLPGTYVV VLKEETHLSQ SERTARRLQA QAARRGYLTK DATA SEQUENCE ILHVFHGLLP GFLVKMSGDL LELALKLPHV DYIEEDSSVF AQ 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 61 T HA 0.000 nan 4.350 nan 0.000 0.228 61 T C 0.000 174.734 174.700 0.056 0.000 1.109 61 T CA 0.000 62.121 62.100 0.034 0.000 1.349 61 T CB 0.000 68.882 68.868 0.023 0.000 0.612 62 A N 2.861 125.717 122.820 0.061 0.000 2.363 62 A HA 0.729 5.044 4.320 -0.008 0.000 0.270 62 A C 0.778 178.429 177.584 0.112 0.000 1.121 62 A CA 0.144 52.241 52.037 0.101 0.000 0.800 62 A CB 0.139 19.189 19.000 0.083 0.000 1.052 62 A HN 1.192 nan 8.150 nan 0.000 0.493 63 T N -0.778 113.879 114.554 0.172 0.000 2.948 63 T HA 0.694 5.040 4.350 -0.008 0.000 0.285 63 T C -0.577 174.239 174.700 0.192 0.000 1.019 63 T CA -0.519 61.651 62.100 0.116 0.000 1.013 63 T CB 1.123 70.004 68.868 0.022 0.000 1.117 63 T HN 0.697 nan 8.240 nan 0.000 0.533 64 F N 1.195 121.061 119.950 -0.141 0.000 2.508 64 F HA 0.575 5.097 4.527 -0.008 0.000 0.325 64 F C -0.622 174.999 175.800 -0.299 0.000 1.090 64 F CA -0.909 57.044 58.000 -0.079 0.000 0.945 64 F CB 1.398 40.364 39.000 -0.056 0.000 1.156 64 F HN 0.679 nan 8.300 nan 0.000 0.463 65 H N 5.064 123.665 119.070 -0.783 0.000 2.667 65 H HA 0.470 5.021 4.556 -0.008 0.000 0.353 65 H C -0.926 173.957 175.328 -0.741 0.000 1.072 65 H CA -0.861 54.829 56.048 -0.598 0.000 1.214 65 H CB 2.257 31.859 29.762 -0.267 0.000 1.600 65 H HN 0.747 nan 8.280 nan 0.000 0.527 66 R N 0.587 120.851 120.500 -0.394 0.000 2.867 66 R HA 0.535 4.870 4.340 -0.008 0.000 0.268 66 R C -0.754 175.517 176.300 -0.048 0.000 1.014 66 R CA -0.765 55.217 56.100 -0.197 0.000 0.946 66 R CB 0.885 31.121 30.300 -0.107 0.000 1.208 66 R HN 0.472 nan 8.270 nan 0.000 0.477 67 C N 1.522 120.832 119.300 0.017 0.000 2.648 67 C HA 0.428 4.883 4.460 -0.008 0.000 0.419 67 C C 1.864 176.877 174.990 0.037 0.000 1.352 67 C CA 0.329 59.383 59.018 0.059 0.000 1.816 67 C CB -0.315 27.505 27.740 0.132 0.000 2.598 67 C HN 0.920 nan 8.230 nan 0.000 0.598 68 A N 4.747 127.579 122.820 0.021 0.000 2.067 68 A HA 0.015 4.330 4.320 -0.008 0.000 0.219 68 A C 1.129 178.684 177.584 -0.049 0.000 1.158 68 A CA 1.104 53.134 52.037 -0.012 0.000 0.661 68 A CB -0.187 18.802 19.000 -0.018 0.000 0.801 68 A HN 0.894 nan 8.150 nan 0.000 0.452 69 K N 1.103 121.461 120.400 -0.071 0.000 2.257 69 K HA 0.178 4.493 4.320 -0.008 0.000 0.270 69 K C -0.298 176.228 176.600 -0.124 0.000 1.098 69 K CA -0.345 55.815 56.287 -0.211 0.000 0.943 69 K CB 0.830 33.016 32.500 -0.524 0.000 1.316 69 K HN 0.215 nan 8.250 nan 0.000 0.447 70 D N 3.414 123.763 120.400 -0.084 0.000 2.133 70 D HA -0.161 4.474 4.640 -0.008 0.000 0.192 70 D C -0.796 175.525 176.300 0.036 0.000 1.001 70 D CA 1.640 55.636 54.000 -0.007 0.000 0.844 70 D CB -0.416 40.379 40.800 -0.008 0.000 0.944 70 D HN 0.415 nan 8.370 nan 0.000 0.447 71 P HA -0.136 nan 4.420 nan 0.000 0.221 71 P C 1.011 178.526 177.300 0.358 0.000 1.145 71 P CA 0.931 64.097 63.100 0.109 0.000 0.795 71 P CB -0.298 31.421 31.700 0.031 0.000 0.775 72 W N 0.389 121.753 121.300 0.106 0.000 3.290 72 W HA 0.217 4.873 4.660 -0.006 0.000 0.287 72 W C 0.978 177.538 176.519 0.067 0.000 1.288 72 W CA -0.735 56.694 57.345 0.140 0.000 1.725 72 W CB -0.863 28.711 29.460 0.189 0.000 1.103 72 W HN -0.094 nan 8.180 nan 0.000 0.670 73 R N 1.310 121.958 120.500 0.247 0.000 2.590 73 R HA 0.277 4.612 4.340 -0.008 0.000 0.274 73 R C -0.161 176.198 176.300 0.099 0.000 1.061 73 R CA 0.099 56.285 56.100 0.144 0.000 1.081 73 R CB 0.463 30.834 30.300 0.117 0.000 0.984 73 R HN -0.127 nan 8.270 nan 0.000 0.448 74 L N 5.000 126.247 121.223 0.041 0.000 2.502 74 L HA 0.317 4.653 4.340 -0.008 0.000 0.247 74 L C -2.085 174.746 176.870 -0.065 0.000 1.180 74 L CA -2.070 52.766 54.840 -0.006 0.000 0.956 74 L CB 1.196 43.233 42.059 -0.037 0.000 1.282 74 L HN 0.364 nan 8.230 nan 0.000 0.470 75 P HA 0.133 nan 4.420 nan 0.000 0.269 75 P C 0.898 178.151 177.300 -0.078 0.000 1.215 75 P CA 0.699 63.786 63.100 -0.022 0.000 0.780 75 P CB 1.419 33.177 31.700 0.096 0.000 0.898 76 G N 0.926 109.643 108.800 -0.139 0.000 2.213 76 G HA2 -0.144 3.812 3.960 -0.008 0.000 0.226 76 G HA3 -0.144 3.812 3.960 -0.008 0.000 0.226 76 G C -0.087 174.718 174.900 -0.159 0.000 0.992 76 G CA 0.069 45.162 45.100 -0.011 0.000 0.632 76 G HN 0.725 nan 8.290 nan 0.000 0.511 77 T N 0.566 114.791 114.554 -0.547 0.000 2.879 77 T HA 0.657 5.002 4.350 -0.008 0.000 0.290 77 T C -1.340 172.953 174.700 -0.679 0.000 0.993 77 T CA -0.342 61.530 62.100 -0.380 0.000 0.975 77 T CB 1.782 70.550 68.868 -0.167 0.000 0.981 77 T HN 0.306 nan 8.240 nan 0.000 0.439 78 Y N 0.543 120.911 120.300 0.112 0.000 2.442 78 Y HA 0.522 5.067 4.550 -0.008 0.000 0.344 78 Y C -0.305 175.640 175.900 0.075 0.000 0.976 78 Y CA -1.332 56.833 58.100 0.109 0.000 1.040 78 Y CB 1.613 40.146 38.460 0.122 0.000 1.228 78 Y HN 0.351 nan 8.280 nan 0.000 0.451 79 V N 4.419 124.437 119.914 0.174 0.000 2.334 79 V HA 0.238 4.354 4.120 -0.008 0.000 0.267 79 V C -0.241 175.806 176.094 -0.080 0.000 1.040 79 V CA -0.798 61.537 62.300 0.058 0.000 0.866 79 V CB 0.549 32.374 31.823 0.004 0.000 1.019 79 V HN 0.552 nan 8.190 nan 0.000 0.468 80 V N 6.442 126.184 119.914 -0.286 0.000 2.408 80 V HA 0.253 4.368 4.120 -0.008 0.000 0.267 80 V C 0.197 175.977 176.094 -0.525 0.000 1.047 80 V CA -0.278 61.725 62.300 -0.496 0.000 0.937 80 V CB 1.395 32.645 31.823 -0.955 0.000 0.999 80 V HN 0.607 nan 8.190 nan 0.000 0.472 81 V N 7.261 126.874 119.914 -0.501 0.000 2.394 81 V HA 0.450 4.565 4.120 -0.008 0.000 0.282 81 V C 0.131 175.990 176.094 -0.392 0.000 1.031 81 V CA -0.431 61.541 62.300 -0.545 0.000 0.881 81 V CB 1.451 32.684 31.823 -0.984 0.000 0.982 81 V HN 0.629 nan 8.190 nan 0.000 0.451 82 L N 3.653 124.741 121.223 -0.225 0.000 2.387 82 L HA 0.531 4.867 4.340 -0.008 0.000 0.266 82 L C 0.549 177.372 176.870 -0.079 0.000 1.059 82 L CA -0.912 53.871 54.840 -0.095 0.000 0.801 82 L CB 0.934 42.990 42.059 -0.004 0.000 1.223 82 L HN 0.507 nan 8.230 nan 0.000 0.456 83 K N 0.405 120.793 120.400 -0.020 0.000 2.336 83 K HA -0.029 4.286 4.320 -0.008 0.000 0.262 83 K C 0.831 177.404 176.600 -0.045 0.000 0.992 83 K CA 0.043 56.322 56.287 -0.013 0.000 0.927 83 K CB 0.510 33.022 32.500 0.020 0.000 0.956 83 K HN 0.475 nan 8.250 nan 0.000 0.495 84 E N 1.410 121.589 120.200 -0.035 0.000 2.085 84 E HA -0.247 4.098 4.350 -0.008 0.000 0.194 84 E C 1.645 178.195 176.600 -0.083 0.000 0.994 84 E CA 1.540 57.912 56.400 -0.045 0.000 0.801 84 E CB 0.102 29.788 29.700 -0.024 0.000 0.743 84 E HN 0.570 nan 8.360 nan 0.000 0.453 85 E N 1.177 121.310 120.200 -0.112 0.000 2.418 85 E HA -0.078 4.267 4.350 -0.008 0.000 0.197 85 E C -0.025 176.346 176.600 -0.382 0.000 1.026 85 E CA 0.568 56.850 56.400 -0.196 0.000 0.862 85 E CB -0.333 29.270 29.700 -0.162 0.000 0.799 85 E HN -0.027 nan 8.360 nan 0.000 0.518 86 T N 2.425 116.800 114.554 -0.299 0.000 2.871 86 T HA 0.064 4.410 4.350 -0.008 0.000 0.296 86 T C -0.253 174.261 174.700 -0.310 0.000 0.998 86 T CA 0.174 62.059 62.100 -0.358 0.000 1.162 86 T CB -0.060 68.682 68.868 -0.211 0.000 0.947 86 T HN 0.248 nan 8.240 nan 0.000 0.536 87 H N 1.307 120.307 119.070 -0.116 0.000 2.547 87 H HA 0.230 4.782 4.556 -0.008 0.000 0.362 87 H C 1.280 176.565 175.328 -0.071 0.000 1.181 87 H CA -1.049 54.956 56.048 -0.073 0.000 1.376 87 H CB 0.666 30.389 29.762 -0.064 0.000 1.488 87 H HN 0.412 nan 8.280 nan 0.000 0.583 88 L N 1.592 122.857 121.223 0.070 0.000 2.081 88 L HA -0.257 4.079 4.340 -0.008 0.000 0.212 88 L C 2.110 178.966 176.870 -0.023 0.000 1.080 88 L CA 2.080 56.901 54.840 -0.032 0.000 0.754 88 L CB -0.750 41.261 42.059 -0.080 0.000 0.893 88 L HN 0.779 nan 8.230 nan 0.000 0.433 89 S N -1.236 114.474 115.700 0.016 0.000 2.356 89 S HA -0.283 4.183 4.470 -0.008 0.000 0.223 89 S C 1.873 176.483 174.600 0.017 0.000 1.032 89 S CA 1.354 59.558 58.200 0.008 0.000 1.005 89 S CB -0.849 62.356 63.200 0.008 0.000 0.867 89 S HN 0.691 nan 8.310 nan 0.000 0.449 90 Q N 0.793 120.611 119.800 0.030 0.000 2.170 90 Q HA -0.033 4.302 4.340 -0.008 0.000 0.203 90 Q C 2.462 178.501 176.000 0.064 0.000 0.976 90 Q CA 1.340 57.157 55.803 0.023 0.000 0.858 90 Q CB -0.349 28.295 28.738 -0.157 0.000 0.907 90 Q HN 0.651 nan 8.270 nan 0.000 0.433 91 S N 0.704 116.427 115.700 0.037 0.000 2.368 91 S HA -0.181 4.285 4.470 -0.008 0.000 0.224 91 S C 1.681 176.297 174.600 0.026 0.000 1.029 91 S CA 1.204 59.460 58.200 0.093 0.000 0.988 91 S CB 0.023 63.264 63.200 0.068 0.000 0.838 91 S HN 0.339 nan 8.310 nan 0.000 0.462 92 E N 0.403 120.577 120.200 -0.043 0.000 2.107 92 E HA -0.085 4.261 4.350 -0.008 0.000 0.191 92 E C 2.390 178.923 176.600 -0.111 0.000 0.982 92 E CA 0.552 56.885 56.400 -0.111 0.000 0.809 92 E CB -0.134 29.514 29.700 -0.087 0.000 0.756 92 E HN 0.392 nan 8.360 nan 0.000 0.459 93 R N 0.548 121.024 120.500 -0.040 0.000 2.073 93 R HA -0.137 4.198 4.340 -0.008 0.000 0.234 93 R C 2.117 178.399 176.300 -0.029 0.000 1.134 93 R CA 1.888 57.977 56.100 -0.018 0.000 0.952 93 R CB -0.277 30.045 30.300 0.037 0.000 0.850 93 R HN 0.106 nan 8.270 nan 0.000 0.433 94 T N 0.765 115.331 114.554 0.019 0.000 2.720 94 T HA -0.148 4.198 4.350 -0.008 0.000 0.268 94 T C 1.817 176.434 174.700 -0.138 0.000 1.037 94 T CA 1.408 63.538 62.100 0.050 0.000 1.144 94 T CB -0.307 68.712 68.868 0.252 0.000 0.864 94 T HN 0.461 nan 8.240 nan 0.000 0.444 95 A N 1.691 124.219 122.820 -0.487 0.000 1.877 95 A HA -0.121 4.194 4.320 -0.008 0.000 0.216 95 A C 2.399 179.770 177.584 -0.355 0.000 1.186 95 A CA 1.461 52.992 52.037 -0.843 0.000 0.620 95 A CB -0.530 17.860 19.000 -1.018 0.000 0.822 95 A HN 0.378 nan 8.150 nan 0.000 0.443 96 R N -1.137 119.231 120.500 -0.220 0.000 2.073 96 R HA -0.130 4.205 4.340 -0.008 0.000 0.234 96 R C 2.564 178.818 176.300 -0.078 0.000 1.134 96 R CA 1.645 57.673 56.100 -0.120 0.000 0.952 96 R CB -0.305 29.946 30.300 -0.082 0.000 0.850 96 R HN 0.558 nan 8.270 nan 0.000 0.433 97 R N 0.628 121.091 120.500 -0.063 0.000 2.094 97 R HA -0.196 4.140 4.340 -0.008 0.000 0.239 97 R C 2.315 178.602 176.300 -0.021 0.000 1.137 97 R CA 1.681 57.764 56.100 -0.029 0.000 0.943 97 R CB -0.458 29.834 30.300 -0.013 0.000 0.850 97 R HN 0.112 nan 8.270 nan 0.000 0.433 98 L N 1.368 122.578 121.223 -0.021 0.000 2.013 98 L HA -0.246 4.089 4.340 -0.008 0.000 0.212 98 L C 2.159 179.029 176.870 0.000 0.000 1.073 98 L CA 1.862 56.707 54.840 0.009 0.000 0.753 98 L CB -0.547 41.550 42.059 0.063 0.000 0.890 98 L HN 0.290 nan 8.230 nan 0.000 0.432 99 Q N -0.780 119.005 119.800 -0.025 0.000 2.096 99 Q HA -0.217 4.119 4.340 -0.008 0.000 0.204 99 Q C 2.213 178.216 176.000 0.006 0.000 0.982 99 Q CA 1.715 57.514 55.803 -0.008 0.000 0.850 99 Q CB -0.375 28.345 28.738 -0.031 0.000 0.901 99 Q HN 0.725 nan 8.270 nan 0.000 0.422 100 A N 1.161 123.978 122.820 -0.005 0.000 1.858 100 A HA -0.238 4.077 4.320 -0.008 0.000 0.216 100 A C 2.005 179.597 177.584 0.014 0.000 1.190 100 A CA 1.450 53.488 52.037 0.002 0.000 0.617 100 A CB -0.546 18.451 19.000 -0.006 0.000 0.827 100 A HN 0.339 nan 8.150 nan 0.000 0.443 101 Q N -0.718 119.089 119.800 0.012 0.000 2.124 101 Q HA -0.113 4.222 4.340 -0.008 0.000 0.202 101 Q C 2.374 178.397 176.000 0.039 0.000 0.977 101 Q CA 1.405 57.218 55.803 0.017 0.000 0.850 101 Q CB -0.364 28.377 28.738 0.004 0.000 0.901 101 Q HN 0.693 nan 8.270 nan 0.000 0.429 102 A N 0.854 123.701 122.820 0.046 0.000 1.929 102 A HA -0.019 4.296 4.320 -0.008 0.000 0.216 102 A C 2.258 179.930 177.584 0.147 0.000 1.176 102 A CA 1.333 53.427 52.037 0.095 0.000 0.628 102 A CB -0.600 18.444 19.000 0.074 0.000 0.816 102 A HN 0.378 nan 8.150 nan 0.000 0.444 103 A N -0.393 122.480 122.820 0.088 0.000 1.969 103 A HA -0.108 4.208 4.320 -0.008 0.000 0.218 103 A C 2.136 179.752 177.584 0.053 0.000 1.169 103 A CA 1.166 53.243 52.037 0.067 0.000 0.635 103 A CB -0.381 18.642 19.000 0.039 0.000 0.810 103 A HN 0.377 nan 8.150 nan 0.000 0.445 104 R N -0.483 120.047 120.500 0.051 0.000 2.148 104 R HA 0.009 4.345 4.340 -0.008 0.000 0.227 104 R C 1.625 177.955 176.300 0.051 0.000 1.103 104 R CA 1.089 57.212 56.100 0.039 0.000 0.983 104 R CB -0.352 29.966 30.300 0.030 0.000 0.874 104 R HN 0.485 nan 8.270 nan 0.000 0.451 105 R N -0.715 119.843 120.500 0.096 0.000 2.317 105 R HA 0.088 4.423 4.340 -0.008 0.000 0.208 105 R C 0.733 177.082 176.300 0.081 0.000 0.914 105 R CA 0.594 56.775 56.100 0.135 0.000 1.060 105 R CB 0.513 30.957 30.300 0.241 0.000 1.015 105 R HN 0.391 nan 8.270 nan 0.000 0.498 106 G N -0.334 108.487 108.800 0.036 0.000 2.141 106 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.242 106 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.242 106 G C -0.441 174.363 174.900 -0.159 0.000 0.982 106 G CA -0.317 44.736 45.100 -0.079 0.000 0.662 106 G HN 0.267 nan 8.290 nan 0.000 0.527 107 Y N -0.110 120.196 120.300 0.010 0.000 2.320 107 Y HA 0.596 5.141 4.550 -0.008 0.000 0.334 107 Y C 0.866 176.778 175.900 0.020 0.000 1.055 107 Y CA -1.044 57.066 58.100 0.017 0.000 1.143 107 Y CB 1.206 39.677 38.460 0.019 0.000 1.193 107 Y HN 0.047 nan 8.280 nan 0.000 0.477 108 L N 4.234 125.552 121.223 0.158 0.000 2.331 108 L HA 0.350 4.685 4.340 -0.008 0.000 0.278 108 L C 0.164 177.113 176.870 0.132 0.000 1.106 108 L CA 0.188 55.094 54.840 0.111 0.000 0.824 108 L CB 0.776 42.877 42.059 0.071 0.000 1.142 108 L HN 0.841 nan 8.230 nan 0.000 0.443 109 T N 1.608 116.222 114.554 0.100 0.000 2.903 109 T HA 0.522 4.868 4.350 -0.008 0.000 0.299 109 T C -0.628 174.115 174.700 0.071 0.000 1.093 109 T CA -0.938 61.220 62.100 0.097 0.000 1.002 109 T CB 2.733 71.656 68.868 0.091 0.000 1.127 109 T HN 0.515 nan 8.240 nan 0.000 0.488 110 K N 2.111 122.560 120.400 0.080 0.000 2.541 110 K HA 0.444 4.760 4.320 -0.008 0.000 0.250 110 K C -0.965 175.681 176.600 0.076 0.000 0.950 110 K CA -0.955 55.369 56.287 0.062 0.000 0.805 110 K CB 1.179 33.714 32.500 0.059 0.000 1.166 110 K HN 0.568 nan 8.250 nan 0.000 0.430 111 I N 7.072 127.667 120.570 0.043 0.000 2.347 111 I HA 0.032 4.197 4.170 -0.008 0.000 0.294 111 I C 1.225 177.375 176.117 0.054 0.000 1.090 111 I CA 0.145 61.475 61.300 0.049 0.000 1.314 111 I CB 0.388 38.359 38.000 -0.049 0.000 1.423 111 I HN 0.721 nan 8.210 nan 0.000 0.503 112 L N 5.498 126.778 121.223 0.096 0.000 2.179 112 L HA 0.005 4.340 4.340 -0.008 0.000 0.208 112 L C 0.437 177.368 176.870 0.100 0.000 1.096 112 L CA 0.820 55.709 54.840 0.082 0.000 0.779 112 L CB -0.246 41.864 42.059 0.085 0.000 0.922 112 L HN 0.644 nan 8.230 nan 0.000 0.443 113 H N -1.953 117.081 119.070 -0.059 0.000 3.140 113 H HA 0.433 4.984 4.556 -0.007 0.000 0.336 113 H C -1.578 173.631 175.328 -0.199 0.000 1.142 113 H CA -0.724 55.210 56.048 -0.189 0.000 1.308 113 H CB 1.412 30.951 29.762 -0.370 0.000 1.970 113 H HN -0.314 nan 8.280 nan 0.000 0.521 114 V N 5.522 125.051 119.914 -0.642 0.000 2.417 114 V HA 0.314 4.430 4.120 -0.008 0.000 0.291 114 V C -0.382 175.370 176.094 -0.571 0.000 1.024 114 V CA -0.529 61.537 62.300 -0.389 0.000 0.861 114 V CB 0.862 32.536 31.823 -0.248 0.000 0.985 114 V HN 0.598 nan 8.190 nan 0.000 0.436 115 F N 4.194 124.105 119.950 -0.066 0.000 2.445 115 F HA 0.451 4.973 4.527 -0.008 0.000 0.359 115 F C 0.788 176.567 175.800 -0.036 0.000 1.101 115 F CA 0.039 58.078 58.000 0.066 0.000 1.177 115 F CB 0.434 39.509 39.000 0.125 0.000 1.110 115 F HN 0.569 nan 8.300 nan 0.000 0.522 116 H N 0.356 119.530 119.070 0.173 0.000 2.585 116 H HA 0.605 5.156 4.556 -0.008 0.000 0.338 116 H C 1.149 176.560 175.328 0.139 0.000 1.295 116 H CA -0.417 55.700 56.048 0.116 0.000 1.356 116 H CB 0.701 30.499 29.762 0.060 0.000 1.736 116 H HN 0.639 nan 8.280 nan 0.000 0.629 117 G N -0.140 108.800 108.800 0.233 0.000 4.843 117 G HA2 -0.418 3.538 3.960 -0.008 0.000 0.229 117 G HA3 -0.418 3.538 3.960 -0.008 0.000 0.229 117 G C 1.152 176.119 174.900 0.111 0.000 1.384 117 G CA 1.344 46.535 45.100 0.152 0.000 1.133 117 G HN 0.531 nan 8.290 nan 0.000 0.741 118 L N 1.293 122.591 121.223 0.126 0.000 2.071 118 L HA 0.599 4.934 4.340 -0.008 0.000 0.201 118 L C 1.218 178.104 176.870 0.026 0.000 1.076 118 L CA 2.325 57.207 54.840 0.069 0.000 0.755 118 L CB -0.133 41.967 42.059 0.069 0.000 0.915 118 L HN 0.924 nan 8.230 nan 0.000 0.445 119 L N -3.152 118.080 121.223 0.014 0.000 2.409 119 L HA 0.686 5.021 4.340 -0.008 0.000 0.262 119 L C -2.800 174.066 176.870 -0.006 0.000 0.992 119 L CA -1.795 53.016 54.840 -0.048 0.000 0.817 119 L CB 1.625 43.587 42.059 -0.161 0.000 1.350 119 L HN -0.207 nan 8.230 nan 0.000 0.411 120 P HA 0.664 nan 4.420 nan 0.000 0.285 120 P C -0.135 177.159 177.300 -0.009 0.000 1.259 120 P CA 0.148 63.249 63.100 0.003 0.000 0.794 120 P CB 1.677 33.357 31.700 -0.032 0.000 0.940 121 G N 1.666 110.531 108.800 0.108 0.000 2.350 121 G HA2 0.413 4.368 3.960 -0.008 0.000 0.282 121 G HA3 0.413 4.368 3.960 -0.008 0.000 0.282 121 G C -1.806 173.334 174.900 0.399 0.000 1.314 121 G CA -0.684 44.478 45.100 0.103 0.000 0.915 121 G HN 0.567 nan 8.290 nan 0.000 0.499 122 F N -2.169 117.961 119.950 0.299 0.000 2.713 122 F HA 0.841 5.363 4.527 -0.007 0.000 0.311 122 F C -1.456 174.538 175.800 0.323 0.000 1.141 122 F CA -1.481 56.689 58.000 0.283 0.000 0.939 122 F CB 1.664 40.717 39.000 0.088 0.000 1.325 122 F HN 0.743 nan 8.300 nan 0.000 0.453 123 L N 2.825 124.336 121.223 0.480 0.000 2.305 123 L HA 0.836 5.171 4.340 -0.008 0.000 0.284 123 L C -1.443 175.641 176.870 0.357 0.000 1.013 123 L CA -0.793 54.266 54.840 0.365 0.000 0.819 123 L CB 1.443 43.678 42.059 0.293 0.000 1.227 123 L HN 0.788 nan 8.230 nan 0.000 0.417 124 V N 5.885 126.003 119.914 0.339 0.000 2.588 124 V HA 0.499 4.615 4.120 -0.008 0.000 0.304 124 V C -0.672 175.569 176.094 0.246 0.000 1.042 124 V CA -0.738 61.752 62.300 0.317 0.000 0.877 124 V CB 1.829 33.899 31.823 0.412 0.000 0.996 124 V HN 0.872 nan 8.190 nan 0.000 0.425 125 K N 8.132 128.640 120.400 0.180 0.000 2.234 125 K HA 0.732 5.047 4.320 -0.008 0.000 0.277 125 K C -0.615 176.088 176.600 0.172 0.000 1.038 125 K CA -0.441 55.935 56.287 0.148 0.000 0.888 125 K CB 0.827 33.385 32.500 0.096 0.000 1.091 125 K HN 0.886 nan 8.250 nan 0.000 0.467 126 M N 0.122 119.852 119.600 0.217 0.000 2.895 126 M HA 0.235 4.711 4.480 -0.008 0.000 0.271 126 M C -1.033 175.403 176.300 0.226 0.000 1.174 126 M CA -0.918 54.501 55.300 0.199 0.000 0.816 126 M CB 1.447 34.142 32.600 0.158 0.000 1.647 126 M HN 0.295 nan 8.290 nan 0.000 0.506 127 S N 0.069 115.861 115.700 0.153 0.000 2.564 127 S HA 0.421 4.887 4.470 -0.008 0.000 0.278 127 S C 1.244 175.863 174.600 0.033 0.000 1.333 127 S CA 0.462 58.739 58.200 0.129 0.000 1.048 127 S CB 0.843 64.152 63.200 0.181 0.000 0.900 127 S HN 0.931 nan 8.310 nan 0.000 0.505 128 G N 2.913 111.773 108.800 0.102 0.000 2.498 128 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.219 128 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.219 128 G C 0.829 175.615 174.900 -0.189 0.000 1.119 128 G CA 0.520 45.608 45.100 -0.020 0.000 0.766 128 G HN 0.797 nan 8.290 nan 0.000 0.552 129 D N 0.424 120.720 120.400 -0.173 0.000 2.309 129 D HA -0.045 4.590 4.640 -0.008 0.000 0.212 129 D C 2.226 178.331 176.300 -0.325 0.000 0.968 129 D CA 0.444 54.313 54.000 -0.218 0.000 0.882 129 D CB -0.004 40.703 40.800 -0.155 0.000 0.918 129 D HN 0.359 nan 8.370 nan 0.000 0.503 130 L N -0.018 120.965 121.223 -0.400 0.000 2.591 130 L HA 0.110 4.445 4.340 -0.008 0.000 0.228 130 L C 2.119 178.812 176.870 -0.294 0.000 1.133 130 L CA -0.089 54.535 54.840 -0.360 0.000 0.880 130 L CB 0.023 41.867 42.059 -0.360 0.000 1.033 130 L HN -0.031 nan 8.230 nan 0.000 0.450 131 L N -0.262 120.743 121.223 -0.363 0.000 1.989 131 L HA -0.232 4.103 4.340 -0.008 0.000 0.211 131 L C 2.574 179.286 176.870 -0.264 0.000 1.071 131 L CA 1.522 56.122 54.840 -0.400 0.000 0.749 131 L CB -0.428 41.266 42.059 -0.609 0.000 0.890 131 L HN 0.311 nan 8.230 nan 0.000 0.431 132 E N -0.124 119.938 120.200 -0.229 0.000 2.070 132 E HA -0.291 4.054 4.350 -0.008 0.000 0.197 132 E C 2.197 178.730 176.600 -0.111 0.000 1.004 132 E CA 1.466 57.776 56.400 -0.150 0.000 0.805 132 E CB -0.256 29.369 29.700 -0.126 0.000 0.744 132 E HN 0.296 nan 8.360 nan 0.000 0.451 133 L N 0.698 121.850 121.223 -0.118 0.000 2.083 133 L HA -0.153 4.183 4.340 -0.008 0.000 0.209 133 L C 2.249 179.079 176.870 -0.067 0.000 1.083 133 L CA 1.809 56.598 54.840 -0.085 0.000 0.752 133 L CB -0.342 41.662 42.059 -0.093 0.000 0.899 133 L HN 0.030 nan 8.230 nan 0.000 0.433 134 A N -0.915 121.853 122.820 -0.086 0.000 1.930 134 A HA -0.111 4.204 4.320 -0.008 0.000 0.217 134 A C 2.172 179.739 177.584 -0.028 0.000 1.175 134 A CA 1.504 53.514 52.037 -0.045 0.000 0.627 134 A CB -0.771 18.186 19.000 -0.071 0.000 0.815 134 A HN 0.462 nan 8.150 nan 0.000 0.443 135 L N -0.914 120.281 121.223 -0.047 0.000 2.362 135 L HA -0.098 4.237 4.340 -0.008 0.000 0.219 135 L C 2.124 178.987 176.870 -0.013 0.000 1.134 135 L CA 1.004 55.833 54.840 -0.018 0.000 0.807 135 L CB -0.227 41.821 42.059 -0.018 0.000 0.927 135 L HN 0.340 nan 8.230 nan 0.000 0.447 136 K N -0.090 120.295 120.400 -0.024 0.000 2.400 136 K HA 0.138 4.453 4.320 -0.008 0.000 0.194 136 K C 0.570 177.154 176.600 -0.027 0.000 1.033 136 K CA -0.047 56.226 56.287 -0.024 0.000 1.021 136 K CB 0.241 32.723 32.500 -0.029 0.000 0.808 136 K HN 0.220 nan 8.250 nan 0.000 0.505 137 L N 2.926 124.139 121.223 -0.017 0.000 2.485 137 L HA 0.036 4.371 4.340 -0.008 0.000 0.275 137 L C -2.128 174.710 176.870 -0.054 0.000 1.207 137 L CA -1.738 53.092 54.840 -0.017 0.000 0.855 137 L CB -0.151 41.930 42.059 0.036 0.000 1.114 137 L HN -0.138 nan 8.230 nan 0.000 0.485 138 P HA 0.054 nan 4.420 nan 0.000 0.269 138 P C -0.247 176.872 177.300 -0.301 0.000 1.215 138 P CA 0.132 63.041 63.100 -0.318 0.000 0.780 138 P CB 0.331 31.702 31.700 -0.548 0.000 0.898 139 H N -2.987 116.093 119.070 0.017 0.000 3.898 139 H HA -0.133 4.418 4.556 -0.008 0.000 0.171 139 H C -0.083 175.243 175.328 -0.003 0.000 0.920 139 H CA 0.432 56.484 56.048 0.007 0.000 1.238 139 H CB -2.425 27.345 29.762 0.013 0.000 0.997 139 H HN 0.145 nan 8.280 nan 0.000 0.380 140 V N 3.019 122.976 119.914 0.071 0.000 2.479 140 V HA -0.010 4.105 4.120 -0.008 0.000 0.281 140 V C 1.627 177.734 176.094 0.023 0.000 1.031 140 V CA 1.115 63.428 62.300 0.022 0.000 1.038 140 V CB 1.462 33.290 31.823 0.009 0.000 0.981 140 V HN 0.277 nan 8.190 nan 0.000 0.478 141 D N 3.667 124.057 120.400 -0.017 0.000 2.214 141 D HA 0.061 4.696 4.640 -0.008 0.000 0.217 141 D C 0.142 176.551 176.300 0.181 0.000 0.973 141 D CA 1.306 55.340 54.000 0.057 0.000 0.880 141 D CB 0.346 41.158 40.800 0.020 0.000 1.031 141 D HN 0.658 nan 8.370 nan 0.000 0.468 142 Y N -2.171 118.146 120.300 0.029 0.000 2.656 142 Y HA 0.561 5.106 4.550 -0.008 0.000 0.334 142 Y C -1.445 174.496 175.900 0.067 0.000 1.179 142 Y CA -1.418 56.733 58.100 0.085 0.000 1.050 142 Y CB 0.800 39.349 38.460 0.149 0.000 1.308 142 Y HN -0.224 nan 8.280 nan 0.000 0.456 143 I N 1.878 122.636 120.570 0.313 0.000 2.465 143 I HA 0.389 4.554 4.170 -0.008 0.000 0.291 143 I C -0.944 175.389 176.117 0.360 0.000 1.014 143 I CA -0.717 60.721 61.300 0.231 0.000 1.093 143 I CB 2.142 40.269 38.000 0.212 0.000 1.267 143 I HN 0.731 nan 8.210 nan 0.000 0.431 144 E N 5.865 126.224 120.200 0.265 0.000 2.176 144 E HA 0.226 4.571 4.350 -0.008 0.000 0.267 144 E C -0.752 175.991 176.600 0.238 0.000 0.893 144 E CA -0.644 55.864 56.400 0.181 0.000 0.761 144 E CB 1.624 31.410 29.700 0.144 0.000 1.133 144 E HN 0.559 nan 8.360 nan 0.000 0.409 145 E N 3.290 123.612 120.200 0.205 0.000 2.384 145 E HA -0.048 4.297 4.350 -0.008 0.000 0.266 145 E C -0.584 176.019 176.600 0.006 0.000 1.012 145 E CA -0.330 56.177 56.400 0.179 0.000 0.901 145 E CB 0.717 30.563 29.700 0.243 0.000 0.967 145 E HN 0.413 nan 8.360 nan 0.000 0.435 146 D N 1.524 121.864 120.400 -0.100 0.000 2.362 146 D HA 0.128 4.764 4.640 -0.008 0.000 0.242 146 D C -0.990 175.288 176.300 -0.036 0.000 1.132 146 D CA 0.174 54.138 54.000 -0.061 0.000 0.907 146 D CB 0.855 41.606 40.800 -0.082 0.000 1.195 146 D HN 0.393 nan 8.370 nan 0.000 0.429 147 S N 0.234 115.920 115.700 -0.023 0.000 2.618 147 S HA 0.593 5.058 4.470 -0.008 0.000 0.277 147 S C -0.726 173.827 174.600 -0.078 0.000 1.138 147 S CA -1.001 57.203 58.200 0.007 0.000 0.844 147 S CB 1.270 64.517 63.200 0.079 0.000 1.127 147 S HN 0.222 nan 8.310 nan 0.000 0.474 148 S N 0.871 116.499 115.700 -0.120 0.000 2.565 148 S HA 0.615 5.081 4.470 -0.008 0.000 0.274 148 S C 0.139 174.348 174.600 -0.652 0.000 1.309 148 S CA -0.528 57.404 58.200 -0.448 0.000 1.043 148 S CB 0.811 63.654 63.200 -0.596 0.000 0.939 148 S HN 1.216 nan 8.310 nan 0.000 0.504 149 V N 0.717 120.182 119.914 -0.750 0.000 2.715 149 V HA 0.840 4.955 4.120 -0.008 0.000 0.310 149 V C -1.172 174.403 176.094 -0.865 0.000 1.054 149 V CA -0.907 61.012 62.300 -0.635 0.000 0.928 149 V CB 1.032 32.674 31.823 -0.301 0.000 1.007 149 V HN 0.680 nan 8.190 nan 0.000 0.437 150 F N 1.331 121.090 119.950 -0.319 0.000 2.576 150 F HA 0.844 5.370 4.527 -0.001 0.000 0.313 150 F C 0.674 176.381 175.800 -0.154 0.000 1.078 150 F CA -0.562 57.287 58.000 -0.252 0.000 0.921 150 F CB 2.021 40.827 39.000 -0.324 0.000 1.232 150 F HN 0.892 nan 8.300 nan 0.000 0.459 151 A N 2.408 125.279 122.820 0.085 0.000 2.477 151 A HA 0.457 4.772 4.320 -0.008 0.000 0.246 151 A C -0.142 177.469 177.584 0.045 0.000 1.078 151 A CA -0.305 51.755 52.037 0.039 0.000 0.770 151 A CB 0.182 19.198 19.000 0.027 0.000 1.011 151 A HN 0.641 nan 8.150 nan 0.000 0.494 152 Q N 0.000 119.816 119.800 0.026 0.000 2.315 152 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 152 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 152 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481