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 1c6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE SADLALGKQT FEANCAACHA GGNNSVIPDH TLRKAAMEQF LQGGFNLEAI DATA SEQUENCE TYQVENGKGA MPAWSGTLDD DEIAAVAAYV YDQASGDKW 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 A N 1.728 124.550 122.820 0.003 0.000 2.366 2 A HA 0.513 4.834 4.320 0.003 0.000 0.272 2 A C -0.412 177.185 177.584 0.022 0.000 1.135 2 A CA -0.084 51.962 52.037 0.014 0.000 0.804 2 A CB 0.079 19.091 19.000 0.021 0.000 1.064 2 A HN 0.653 nan 8.150 nan 0.000 0.499 3 D N 2.633 123.046 120.400 0.021 0.000 2.382 3 D HA 0.098 4.740 4.640 0.003 0.000 0.259 3 D C 0.852 177.173 176.300 0.034 0.000 1.224 3 D CA 0.096 54.109 54.000 0.022 0.000 0.894 3 D CB 0.265 41.074 40.800 0.014 0.000 1.127 3 D HN 0.436 nan 8.370 nan 0.000 0.487 4 L N 3.360 124.610 121.223 0.045 0.000 2.376 4 L HA -0.058 4.283 4.340 0.003 0.000 0.219 4 L C 2.232 179.134 176.870 0.053 0.000 1.133 4 L CA 0.743 55.633 54.840 0.082 0.000 0.816 4 L CB -0.299 41.816 42.059 0.094 0.000 0.933 4 L HN 0.496 nan 8.230 nan 0.000 0.449 5 A N 0.317 123.149 122.820 0.019 0.000 1.872 5 A HA -0.185 4.137 4.320 0.003 0.000 0.214 5 A C 2.170 179.733 177.584 -0.034 0.000 1.187 5 A CA 1.194 53.226 52.037 -0.008 0.000 0.614 5 A CB -0.549 18.450 19.000 -0.002 0.000 0.826 5 A HN 0.300 nan 8.150 nan 0.000 0.442 6 L N 0.342 121.555 121.223 -0.016 0.000 2.083 6 L HA -0.026 4.315 4.340 0.003 0.000 0.209 6 L C 2.307 179.155 176.870 -0.037 0.000 1.083 6 L CA 2.247 57.075 54.840 -0.020 0.000 0.752 6 L CB -0.964 41.095 42.059 -0.001 0.000 0.899 6 L HN 0.299 nan 8.230 nan 0.000 0.433 7 G N -0.821 107.965 108.800 -0.023 0.000 2.418 7 G HA2 -0.320 3.642 3.960 0.003 0.000 0.217 7 G HA3 -0.320 3.642 3.960 0.003 0.000 0.217 7 G C 1.723 176.459 174.900 -0.273 0.000 1.158 7 G CA 0.843 45.930 45.100 -0.022 0.000 0.771 7 G HN 0.439 nan 8.290 nan 0.000 0.545 8 K N -0.352 119.769 120.400 -0.466 0.000 2.057 8 K HA -0.097 4.224 4.320 0.003 0.000 0.206 8 K C 2.627 179.037 176.600 -0.318 0.000 1.050 8 K CA 1.173 56.980 56.287 -0.801 0.000 0.935 8 K CB -0.077 32.130 32.500 -0.489 0.000 0.715 8 K HN 0.144 nan 8.250 nan 0.000 0.439 9 Q N -0.074 119.630 119.800 -0.160 0.000 2.119 9 Q HA -0.089 4.253 4.340 0.003 0.000 0.201 9 Q C 2.055 178.020 176.000 -0.058 0.000 0.972 9 Q CA 1.526 57.284 55.803 -0.075 0.000 0.847 9 Q CB -0.396 28.313 28.738 -0.048 0.000 0.903 9 Q HN 0.346 nan 8.270 nan 0.000 0.433 10 T N 1.045 115.561 114.554 -0.063 0.000 2.777 10 T HA -0.098 4.254 4.350 0.003 0.000 0.266 10 T C 1.469 176.127 174.700 -0.070 0.000 1.040 10 T CA 0.894 62.958 62.100 -0.060 0.000 1.141 10 T CB -0.352 68.490 68.868 -0.043 0.000 0.868 10 T HN 0.244 nan 8.240 nan 0.000 0.444 11 F N 1.972 121.812 119.950 -0.183 0.000 2.134 11 F HA -0.073 4.455 4.527 0.002 0.000 0.299 11 F C 2.275 178.025 175.800 -0.082 0.000 1.097 11 F CA 1.386 59.314 58.000 -0.120 0.000 1.264 11 F CB -0.169 38.780 39.000 -0.085 0.000 1.001 11 F HN 0.174 nan 8.300 nan 0.000 0.479 12 E N 0.115 120.341 120.200 0.044 0.000 2.072 12 E HA -0.186 4.166 4.350 0.003 0.000 0.191 12 E C 2.348 178.891 176.600 -0.095 0.000 0.985 12 E CA 1.031 57.428 56.400 -0.005 0.000 0.801 12 E CB -0.418 29.316 29.700 0.056 0.000 0.750 12 E HN 0.497 nan 8.360 nan 0.000 0.452 13 A N 1.221 123.988 122.820 -0.088 0.000 1.930 13 A HA -0.158 4.163 4.320 0.003 0.000 0.217 13 A C 1.568 179.087 177.584 -0.107 0.000 1.175 13 A CA 1.753 53.745 52.037 -0.074 0.000 0.627 13 A CB -0.273 18.699 19.000 -0.046 0.000 0.815 13 A HN 0.180 nan 8.150 nan 0.000 0.443 14 N N -2.258 116.311 118.700 -0.217 0.000 2.397 14 N HA 0.069 4.810 4.740 0.003 0.000 0.190 14 N C 1.012 176.267 175.510 -0.426 0.000 1.099 14 N CA 0.900 53.759 53.050 -0.318 0.000 0.876 14 N CB 0.366 38.499 38.487 -0.590 0.000 1.143 14 N HN 0.465 nan 8.380 nan 0.000 0.468 15 C N -0.395 118.575 119.300 -0.550 0.000 2.964 15 C HA 0.491 4.952 4.460 0.003 0.000 0.358 15 C C 2.618 177.259 174.990 -0.583 0.000 1.289 15 C CA -0.363 58.297 59.018 -0.596 0.000 1.856 15 C CB -0.624 26.607 27.740 -0.849 0.000 2.488 15 C HN 0.426 nan 8.230 nan 0.000 0.604 16 A N 1.791 124.222 122.820 -0.648 0.000 1.986 16 A HA -0.004 4.317 4.320 0.003 0.000 0.220 16 A C 2.366 179.856 177.584 -0.157 0.000 1.171 16 A CA 2.180 54.016 52.037 -0.335 0.000 0.640 16 A CB -0.869 18.047 19.000 -0.139 0.000 0.811 16 A HN 0.625 nan 8.150 nan 0.000 0.451 17 A N -1.303 121.432 122.820 -0.142 0.000 1.927 17 A HA -0.244 4.078 4.320 0.003 0.000 0.220 17 A C 2.149 179.667 177.584 -0.109 0.000 1.185 17 A CA 2.055 54.039 52.037 -0.088 0.000 0.639 17 A CB -1.016 17.952 19.000 -0.055 0.000 0.820 17 A HN 0.698 nan 8.150 nan 0.000 0.451 18 C N -2.821 116.373 119.300 -0.177 0.000 3.019 18 C HA 0.297 4.759 4.460 0.003 0.000 0.295 18 C C 1.193 175.968 174.990 -0.359 0.000 1.256 18 C CA -0.229 58.615 59.018 -0.289 0.000 1.706 18 C CB -0.759 26.729 27.740 -0.420 0.000 2.153 18 C HN 0.649 nan 8.230 nan 0.000 0.618 19 H N 0.663 119.666 119.070 -0.111 0.000 2.510 19 H HA 0.408 4.966 4.556 0.003 0.000 0.266 19 H C 0.722 176.016 175.328 -0.057 0.000 1.146 19 H CA 0.039 56.032 56.048 -0.092 0.000 0.993 19 H CB -0.087 29.644 29.762 -0.050 0.000 1.727 19 H HN 0.352 nan 8.280 nan 0.000 0.590 20 A N 0.428 123.278 122.820 0.051 0.000 2.546 20 A HA 0.378 4.699 4.320 0.003 0.000 0.243 20 A C 1.521 179.127 177.584 0.036 0.000 1.063 20 A CA 0.896 52.988 52.037 0.092 0.000 0.757 20 A CB -0.306 18.728 19.000 0.057 0.000 0.991 20 A HN 0.646 nan 8.150 nan 0.000 0.503 21 G N 1.198 110.047 108.800 0.082 0.000 2.179 21 G HA2 0.145 4.106 3.960 0.003 0.000 0.257 21 G HA3 0.145 4.106 3.960 0.003 0.000 0.257 21 G C 1.620 176.353 174.900 -0.279 0.000 1.010 21 G CA 1.004 46.133 45.100 0.050 0.000 0.736 21 G HN 2.834 nan 8.290 nan 0.000 0.513 22 G N -1.615 106.611 108.800 -0.957 0.000 2.155 22 G HA2 -0.342 3.620 3.960 0.003 0.000 0.257 22 G HA3 -0.342 3.620 3.960 0.003 0.000 0.257 22 G C 0.502 175.034 174.900 -0.613 0.000 0.983 22 G CA 0.940 45.038 45.100 -1.669 0.000 0.676 22 G HN 0.936 nan 8.290 nan 0.000 0.528 23 N N -0.009 118.537 118.700 -0.258 0.000 2.514 23 N HA 0.458 5.199 4.740 0.003 0.000 0.299 23 N C -0.325 175.231 175.510 0.076 0.000 1.292 23 N CA -0.443 52.564 53.050 -0.072 0.000 0.963 23 N CB 0.387 38.850 38.487 -0.040 0.000 1.124 23 N HN 0.192 nan 8.380 nan 0.000 0.580 24 N N -0.248 118.486 118.700 0.057 0.000 2.594 24 N HA 0.062 4.803 4.740 0.003 0.000 0.280 24 N C -0.161 175.329 175.510 -0.035 0.000 1.156 24 N CA -0.161 52.913 53.050 0.039 0.000 0.831 24 N CB 0.740 39.302 38.487 0.124 0.000 1.379 24 N HN 0.425 nan 8.380 nan 0.000 0.536 25 S N 0.880 116.526 115.700 -0.089 0.000 2.515 25 S HA -0.017 4.455 4.470 0.003 0.000 0.231 25 S C 1.479 176.033 174.600 -0.077 0.000 0.987 25 S CA 0.594 58.750 58.200 -0.073 0.000 0.936 25 S CB 0.124 63.277 63.200 -0.079 0.000 0.766 25 S HN 0.227 nan 8.310 nan 0.000 0.528 26 V N 1.149 121.005 119.914 -0.097 0.000 2.391 26 V HA 0.330 4.451 4.120 0.003 0.000 0.237 26 V C 0.971 177.008 176.094 -0.095 0.000 1.046 26 V CA 0.687 62.932 62.300 -0.093 0.000 1.053 26 V CB -0.304 31.458 31.823 -0.103 0.000 0.704 26 V HN 0.456 nan 8.190 nan 0.000 0.475 27 I N 1.165 121.671 120.570 -0.106 0.000 2.503 27 I HA 0.242 4.413 4.170 0.003 0.000 0.277 27 I C -1.804 174.274 176.117 -0.065 0.000 1.078 27 I CA -1.614 59.594 61.300 -0.154 0.000 1.184 27 I CB 1.520 39.316 38.000 -0.339 0.000 1.353 27 I HN 0.146 nan 8.210 nan 0.000 0.490 28 P HA -0.285 nan 4.420 nan 0.000 0.226 28 P C 1.039 178.378 177.300 0.064 0.000 1.154 28 P CA 1.728 64.835 63.100 0.010 0.000 0.901 28 P CB 0.056 31.756 31.700 -0.000 0.000 0.788 29 D N -3.178 117.279 120.400 0.095 0.000 2.347 29 D HA -0.110 4.532 4.640 0.003 0.000 0.213 29 D C 0.408 176.879 176.300 0.285 0.000 0.985 29 D CA 0.725 54.838 54.000 0.190 0.000 0.879 29 D CB -1.215 39.713 40.800 0.213 0.000 0.919 29 D HN 0.236 nan 8.370 nan 0.000 0.526 30 H N 1.130 120.186 119.070 -0.024 0.000 2.768 30 H HA 0.256 4.814 4.556 0.002 0.000 0.219 30 H C 0.495 175.897 175.328 0.124 0.000 1.898 30 H CA -0.397 55.678 56.048 0.045 0.000 1.313 30 H CB -0.690 29.025 29.762 -0.080 0.000 1.701 30 H HN 0.132 nan 8.280 nan 0.000 0.534 31 T N -2.508 112.151 114.554 0.175 0.000 2.732 31 T HA 0.183 4.534 4.350 0.003 0.000 0.287 31 T C 1.198 175.905 174.700 0.013 0.000 0.993 31 T CA -0.860 61.287 62.100 0.078 0.000 0.966 31 T CB 0.829 69.706 68.868 0.015 0.000 1.047 31 T HN 0.358 nan 8.240 nan 0.000 0.527 32 L N 0.498 121.643 121.223 -0.131 0.000 2.851 32 L HA 0.273 4.615 4.340 0.003 0.000 0.237 32 L C 1.040 177.918 176.870 0.014 0.000 1.257 32 L CA -0.243 54.524 54.840 -0.121 0.000 1.061 32 L CB -0.506 41.369 42.059 -0.307 0.000 1.372 32 L HN 0.464 nan 8.230 nan 0.000 0.493 33 R N 0.783 121.270 120.500 -0.022 0.000 2.536 33 R HA 0.184 4.525 4.340 0.003 0.000 0.279 33 R C 1.226 177.391 176.300 -0.225 0.000 1.001 33 R CA -0.586 55.501 56.100 -0.021 0.000 1.027 33 R CB 1.472 31.762 30.300 -0.017 0.000 1.096 33 R HN 0.076 nan 8.270 nan 0.000 0.502 34 K N 1.367 121.485 120.400 -0.469 0.000 2.044 34 K HA -0.213 4.109 4.320 0.003 0.000 0.210 34 K C 1.663 177.966 176.600 -0.494 0.000 1.049 34 K CA 2.053 57.785 56.287 -0.925 0.000 0.927 34 K CB -0.441 31.383 32.500 -1.127 0.000 0.713 34 K HN 0.575 nan 8.250 nan 0.000 0.443 35 A N 2.005 124.646 122.820 -0.299 0.000 1.865 35 A HA -0.086 4.236 4.320 0.003 0.000 0.217 35 A C 2.613 180.066 177.584 -0.219 0.000 1.191 35 A CA 2.478 54.388 52.037 -0.210 0.000 0.623 35 A CB -1.022 17.887 19.000 -0.151 0.000 0.826 35 A HN 0.584 nan 8.150 nan 0.000 0.444 36 A N -0.568 122.151 122.820 -0.168 0.000 1.873 36 A HA -0.209 4.113 4.320 0.003 0.000 0.218 36 A C 2.312 179.802 177.584 -0.155 0.000 1.193 36 A CA 2.106 54.064 52.037 -0.131 0.000 0.629 36 A CB -0.630 18.393 19.000 0.039 0.000 0.826 36 A HN 0.547 nan 8.150 nan 0.000 0.447 37 M N -1.097 118.457 119.600 -0.077 0.000 2.159 37 M HA -0.192 4.290 4.480 0.003 0.000 0.263 37 M C 2.057 178.362 176.300 0.008 0.000 1.063 37 M CA 1.768 57.083 55.300 0.026 0.000 1.110 37 M CB -0.533 32.153 32.600 0.142 0.000 1.374 37 M HN 0.518 nan 8.290 nan 0.000 0.411 38 E N 0.022 120.184 120.200 -0.062 0.000 2.085 38 E HA -0.271 4.080 4.350 0.003 0.000 0.194 38 E C 2.053 178.578 176.600 -0.125 0.000 0.994 38 E CA 1.360 57.738 56.400 -0.037 0.000 0.801 38 E CB -0.125 29.532 29.700 -0.071 0.000 0.743 38 E HN 0.534 nan 8.360 nan 0.000 0.453 39 Q N -0.618 118.997 119.800 -0.308 0.000 2.062 39 Q HA -0.098 4.243 4.340 0.003 0.000 0.196 39 Q C 1.349 177.067 176.000 -0.471 0.000 0.967 39 Q CA 1.110 56.609 55.803 -0.508 0.000 0.832 39 Q CB 0.196 28.390 28.738 -0.906 0.000 0.899 39 Q HN 0.226 nan 8.270 nan 0.000 0.442 40 F N -0.213 119.673 119.950 -0.107 0.000 2.678 40 F HA 0.200 4.728 4.527 0.002 0.000 0.291 40 F C 0.404 176.190 175.800 -0.023 0.000 1.123 40 F CA -0.506 57.412 58.000 -0.136 0.000 1.395 40 F CB 0.087 38.785 39.000 -0.504 0.000 1.121 40 F HN 0.050 nan 8.300 nan 0.000 0.592 41 L N 1.749 123.072 121.223 0.167 0.000 2.319 41 L HA 0.210 4.551 4.340 0.003 0.000 0.280 41 L C 0.545 177.501 176.870 0.142 0.000 1.099 41 L CA -0.258 54.687 54.840 0.174 0.000 0.828 41 L CB 0.419 42.588 42.059 0.184 0.000 1.150 41 L HN 0.140 nan 8.230 nan 0.000 0.442 42 Q N 4.666 124.555 119.800 0.147 0.000 2.244 42 Q HA 0.327 4.669 4.340 0.003 0.000 0.278 42 Q C 0.848 176.895 176.000 0.077 0.000 1.093 42 Q CA 0.969 56.836 55.803 0.107 0.000 0.916 42 Q CB 0.158 28.966 28.738 0.116 0.000 1.159 42 Q HN 1.066 nan 8.270 nan 0.000 0.384 43 G N 2.609 111.436 108.800 0.046 0.000 2.218 43 G HA2 -0.150 3.811 3.960 0.003 0.000 0.216 43 G HA3 -0.150 3.811 3.960 0.003 0.000 0.216 43 G C 0.446 175.373 174.900 0.044 0.000 0.994 43 G CA -0.186 44.928 45.100 0.022 0.000 0.637 43 G HN 1.631 nan 8.290 nan 0.000 0.505 44 G N -0.856 107.990 108.800 0.077 0.000 2.796 44 G HA2 0.220 4.182 3.960 0.003 0.000 0.571 44 G HA3 0.220 4.182 3.960 0.003 0.000 0.571 44 G C -0.245 174.759 174.900 0.173 0.000 1.370 44 G CA 0.074 45.237 45.100 0.106 0.000 0.856 44 G HN 1.759 nan 8.290 nan 0.000 0.538 45 F N 3.079 123.061 119.950 0.053 0.000 2.494 45 F HA 0.546 5.075 4.527 0.004 0.000 0.351 45 F C 0.649 176.555 175.800 0.176 0.000 1.205 45 F CA -0.476 57.581 58.000 0.096 0.000 1.125 45 F CB -0.714 38.314 39.000 0.048 0.000 1.268 45 F HN 0.927 nan 8.300 nan 0.000 0.593 46 N N 2.990 121.564 118.700 -0.210 0.000 2.859 46 N HA 0.224 4.966 4.740 0.003 0.000 0.250 46 N C -0.158 175.224 175.510 -0.212 0.000 1.341 46 N CA -0.957 51.934 53.050 -0.264 0.000 0.881 46 N CB 0.794 39.186 38.487 -0.158 0.000 1.516 46 N HN 0.312 nan 8.380 nan 0.000 0.503 47 L N 0.350 121.320 121.223 -0.422 0.000 2.043 47 L HA -0.076 4.265 4.340 0.003 0.000 0.212 47 L C 1.622 178.436 176.870 -0.092 0.000 1.075 47 L CA 2.076 56.742 54.840 -0.291 0.000 0.752 47 L CB -0.552 41.253 42.059 -0.423 0.000 0.891 47 L HN 0.753 nan 8.230 nan 0.000 0.432 48 E N -0.121 120.027 120.200 -0.086 0.000 2.106 48 E HA -0.130 4.222 4.350 0.003 0.000 0.192 48 E C 2.223 178.860 176.600 0.063 0.000 0.984 48 E CA 1.303 57.698 56.400 -0.008 0.000 0.806 48 E CB -0.594 29.088 29.700 -0.030 0.000 0.750 48 E HN 0.620 nan 8.360 nan 0.000 0.458 49 A N 0.740 123.591 122.820 0.051 0.000 1.902 49 A HA -0.155 4.166 4.320 0.003 0.000 0.217 49 A C 2.251 179.940 177.584 0.175 0.000 1.181 49 A CA 1.202 53.304 52.037 0.110 0.000 0.623 49 A CB -0.655 18.401 19.000 0.092 0.000 0.818 49 A HN 0.193 nan 8.150 nan 0.000 0.443 50 I N -0.479 120.181 120.570 0.150 0.000 2.179 50 I HA -0.226 3.945 4.170 0.003 0.000 0.242 50 I C 2.582 178.798 176.117 0.166 0.000 1.088 50 I CA 1.768 63.173 61.300 0.175 0.000 1.357 50 I CB -0.675 37.435 38.000 0.185 0.000 1.051 50 I HN 0.252 nan 8.210 nan 0.000 0.409 51 T N -0.147 114.492 114.554 0.141 0.000 2.720 51 T HA -0.259 4.093 4.350 0.003 0.000 0.268 51 T C 1.789 176.584 174.700 0.158 0.000 1.037 51 T CA 1.537 63.715 62.100 0.131 0.000 1.144 51 T CB -0.468 68.459 68.868 0.099 0.000 0.864 51 T HN 0.322 nan 8.240 nan 0.000 0.444 52 Y N 1.543 121.888 120.300 0.076 0.000 2.181 52 Y HA -0.175 4.377 4.550 0.003 0.000 0.288 52 Y C 2.757 178.720 175.900 0.104 0.000 1.146 52 Y CA 1.744 59.891 58.100 0.078 0.000 1.164 52 Y CB -0.306 38.191 38.460 0.062 0.000 0.982 52 Y HN 0.174 nan 8.280 nan 0.000 0.515 53 Q N -0.722 119.204 119.800 0.211 0.000 2.119 53 Q HA -0.140 4.202 4.340 0.003 0.000 0.201 53 Q C 2.079 178.172 176.000 0.154 0.000 0.972 53 Q CA 1.899 57.801 55.803 0.166 0.000 0.847 53 Q CB -0.170 28.698 28.738 0.217 0.000 0.903 53 Q HN 0.403 nan 8.270 nan 0.000 0.433 54 V N 0.965 120.985 119.914 0.175 0.000 2.358 54 V HA -0.242 3.880 4.120 0.003 0.000 0.246 54 V C 1.908 178.159 176.094 0.262 0.000 1.047 54 V CA 2.167 64.618 62.300 0.252 0.000 1.035 54 V CB -0.476 31.437 31.823 0.150 0.000 0.658 54 V HN 0.420 nan 8.190 nan 0.000 0.452 55 E N 0.372 120.630 120.200 0.097 0.000 2.047 55 E HA -0.166 4.186 4.350 0.003 0.000 0.191 55 E C 1.850 178.420 176.600 -0.049 0.000 0.987 55 E CA 1.419 57.835 56.400 0.028 0.000 0.799 55 E CB -0.155 29.509 29.700 -0.061 0.000 0.752 55 E HN 0.608 nan 8.360 nan 0.000 0.449 56 N N -0.258 118.346 118.700 -0.159 0.000 2.388 56 N HA 0.068 4.809 4.740 0.003 0.000 0.176 56 N C 0.781 176.245 175.510 -0.076 0.000 1.062 56 N CA 0.875 53.817 53.050 -0.179 0.000 0.895 56 N CB 1.243 39.500 38.487 -0.384 0.000 1.018 56 N HN 0.153 nan 8.380 nan 0.000 0.456 57 G N 1.453 110.255 108.800 0.004 0.000 2.796 57 G HA2 -0.159 3.803 3.960 0.003 0.000 0.571 57 G HA3 -0.159 3.803 3.960 0.003 0.000 0.571 57 G C -0.801 174.135 174.900 0.060 0.000 1.370 57 G CA -0.325 44.798 45.100 0.038 0.000 0.856 57 G HN 0.380 nan 8.290 nan 0.000 0.538 58 K N -0.282 120.159 120.400 0.069 0.000 2.575 58 K HA 0.653 4.974 4.320 0.003 0.000 0.271 58 K C 0.963 177.596 176.600 0.055 0.000 1.013 58 K CA 1.316 57.651 56.287 0.080 0.000 0.939 58 K CB 0.828 33.404 32.500 0.128 0.000 1.328 58 K HN 2.601 nan 8.250 nan 0.000 0.450 59 G N 3.150 111.968 108.800 0.029 0.000 2.634 59 G HA2 -0.413 3.548 3.960 0.003 0.000 0.318 59 G HA3 -0.413 3.548 3.960 0.003 0.000 0.318 59 G C 0.980 175.875 174.900 -0.009 0.000 1.207 59 G CA 0.951 46.054 45.100 0.005 0.000 0.987 59 G HN 1.333 nan 8.290 nan 0.000 0.547 60 A N -0.058 122.753 122.820 -0.016 0.000 2.167 60 A HA 0.539 4.861 4.320 0.003 0.000 0.214 60 A C 1.585 179.166 177.584 -0.007 0.000 1.151 60 A CA 1.631 53.653 52.037 -0.025 0.000 0.735 60 A CB -0.123 18.852 19.000 -0.041 0.000 0.802 60 A HN 1.074 nan 8.150 nan 0.000 0.467 61 M N 2.374 121.994 119.600 0.034 0.000 2.146 61 M HA 0.276 4.758 4.480 0.003 0.000 0.352 61 M C -2.373 173.948 176.300 0.036 0.000 1.343 61 M CA -2.349 53.005 55.300 0.090 0.000 1.115 61 M CB 1.143 33.855 32.600 0.186 0.000 1.657 61 M HN -0.017 nan 8.290 nan 0.000 0.471 62 P HA 0.173 nan 4.420 nan 0.000 0.273 62 P C -1.325 175.753 177.300 -0.370 0.000 1.250 62 P CA -0.323 62.612 63.100 -0.274 0.000 0.793 62 P CB 0.433 31.832 31.700 -0.502 0.000 1.011 63 A N 0.258 122.821 122.820 -0.429 0.000 2.304 63 A HA 0.409 4.731 4.320 0.003 0.000 0.301 63 A C -0.183 177.064 177.584 -0.563 0.000 1.132 63 A CA -0.594 51.259 52.037 -0.307 0.000 0.819 63 A CB 0.013 18.906 19.000 -0.178 0.000 1.094 63 A HN 0.638 nan 8.150 nan 0.000 0.492 64 W N 0.875 122.167 121.300 -0.013 0.000 3.008 64 W HA 0.153 4.814 4.660 0.002 0.000 0.355 64 W C 1.751 178.265 176.519 -0.008 0.000 1.095 64 W CA 0.477 57.819 57.345 -0.004 0.000 1.738 64 W CB 0.115 29.582 29.460 0.012 0.000 1.091 64 W HN 0.655 nan 8.180 nan 0.000 0.574 65 S N 0.560 116.322 115.700 0.104 0.000 2.423 65 S HA -0.192 4.280 4.470 0.003 0.000 0.238 65 S C 2.029 176.658 174.600 0.048 0.000 1.028 65 S CA 1.712 59.950 58.200 0.063 0.000 1.000 65 S CB -0.676 62.532 63.200 0.013 0.000 0.797 65 S HN 0.475 nan 8.310 nan 0.000 0.487 66 G N 1.297 110.110 108.800 0.021 0.000 2.473 66 G HA2 -0.087 3.875 3.960 0.003 0.000 0.212 66 G HA3 -0.087 3.875 3.960 0.003 0.000 0.212 66 G C 1.435 176.366 174.900 0.052 0.000 1.211 66 G CA 1.016 46.124 45.100 0.014 0.000 0.813 66 G HN 0.460 nan 8.290 nan 0.000 0.541 67 T N 1.225 115.824 114.554 0.076 0.000 2.737 67 T HA -0.007 4.345 4.350 0.003 0.000 0.269 67 T C 0.934 175.745 174.700 0.184 0.000 1.040 67 T CA 0.774 62.966 62.100 0.154 0.000 1.142 67 T CB -0.228 68.800 68.868 0.267 0.000 0.861 67 T HN 0.013 nan 8.240 nan 0.000 0.456 68 L N 1.593 122.938 121.223 0.203 0.000 2.333 68 L HA 0.504 4.846 4.340 0.003 0.000 0.269 68 L C -0.335 176.594 176.870 0.097 0.000 1.010 68 L CA -1.408 53.518 54.840 0.142 0.000 0.818 68 L CB 1.504 43.651 42.059 0.147 0.000 1.306 68 L HN 0.120 nan 8.230 nan 0.000 0.430 69 D N -1.020 119.420 120.400 0.067 0.000 2.388 69 D HA 0.110 4.752 4.640 0.003 0.000 0.254 69 D C 0.208 176.537 176.300 0.050 0.000 1.111 69 D CA -0.522 53.509 54.000 0.051 0.000 0.993 69 D CB 0.800 41.623 40.800 0.038 0.000 1.118 69 D HN 0.465 nan 8.370 nan 0.000 0.502 70 D N -0.581 119.844 120.400 0.041 0.000 2.158 70 D HA -0.149 4.492 4.640 0.003 0.000 0.197 70 D C 1.066 177.387 176.300 0.035 0.000 0.995 70 D CA 1.282 55.305 54.000 0.039 0.000 0.846 70 D CB 0.006 40.825 40.800 0.032 0.000 0.941 70 D HN 0.391 nan 8.370 nan 0.000 0.456 71 D N 0.228 120.646 120.400 0.030 0.000 2.149 71 D HA -0.087 4.555 4.640 0.003 0.000 0.201 71 D C 1.851 178.168 176.300 0.028 0.000 0.972 71 D CA 0.713 54.728 54.000 0.025 0.000 0.835 71 D CB -0.163 40.649 40.800 0.020 0.000 0.966 71 D HN 0.370 nan 8.370 nan 0.000 0.476 72 E N 0.205 120.422 120.200 0.029 0.000 2.106 72 E HA -0.057 4.295 4.350 0.003 0.000 0.192 72 E C 2.299 178.918 176.600 0.030 0.000 0.984 72 E CA 0.342 56.757 56.400 0.025 0.000 0.806 72 E CB 0.106 29.820 29.700 0.023 0.000 0.750 72 E HN 0.279 nan 8.360 nan 0.000 0.458 73 I N 1.126 121.721 120.570 0.043 0.000 2.202 73 I HA -0.256 3.916 4.170 0.003 0.000 0.242 73 I C 2.547 178.697 176.117 0.054 0.000 1.091 73 I CA 0.889 62.221 61.300 0.052 0.000 1.368 73 I CB -0.287 37.756 38.000 0.071 0.000 1.058 73 I HN 0.092 nan 8.210 nan 0.000 0.410 74 A N 0.780 123.628 122.820 0.047 0.000 1.877 74 A HA -0.198 4.124 4.320 0.003 0.000 0.216 74 A C 2.534 180.147 177.584 0.049 0.000 1.186 74 A CA 1.991 54.053 52.037 0.041 0.000 0.620 74 A CB -0.880 18.136 19.000 0.027 0.000 0.822 74 A HN 0.440 nan 8.150 nan 0.000 0.443 75 A N -0.933 121.917 122.820 0.049 0.000 1.877 75 A HA -0.021 4.300 4.320 0.003 0.000 0.216 75 A C 2.330 179.977 177.584 0.105 0.000 1.186 75 A CA 1.787 53.861 52.037 0.062 0.000 0.620 75 A CB -1.072 17.952 19.000 0.041 0.000 0.822 75 A HN 0.717 nan 8.150 nan 0.000 0.443 76 V N -0.320 119.654 119.914 0.099 0.000 2.515 76 V HA -0.108 4.014 4.120 0.003 0.000 0.250 76 V C 2.781 179.001 176.094 0.209 0.000 1.058 76 V CA 2.017 64.414 62.300 0.162 0.000 1.064 76 V CB -0.614 31.269 31.823 0.100 0.000 0.675 76 V HN 0.598 nan 8.190 nan 0.000 0.461 77 A N -0.166 122.741 122.820 0.145 0.000 1.902 77 A HA -0.055 4.267 4.320 0.003 0.000 0.217 77 A C 2.418 180.097 177.584 0.160 0.000 1.181 77 A CA 2.036 54.161 52.037 0.148 0.000 0.623 77 A CB -0.934 18.126 19.000 0.099 0.000 0.818 77 A HN 0.744 nan 8.150 nan 0.000 0.443 78 A N -1.417 121.477 122.820 0.125 0.000 1.902 78 A HA -0.116 4.206 4.320 0.003 0.000 0.217 78 A C 2.151 179.816 177.584 0.136 0.000 1.181 78 A CA 1.696 53.801 52.037 0.113 0.000 0.623 78 A CB -0.851 18.189 19.000 0.068 0.000 0.818 78 A HN 0.749 nan 8.150 nan 0.000 0.443 79 Y N 0.655 120.971 120.300 0.027 0.000 2.145 79 Y HA -0.195 4.356 4.550 0.002 0.000 0.286 79 Y C 2.345 178.188 175.900 -0.096 0.000 1.145 79 Y CA 2.089 60.159 58.100 -0.050 0.000 1.148 79 Y CB -0.425 38.004 38.460 -0.053 0.000 0.981 79 Y HN 0.058 nan 8.280 nan 0.000 0.507 80 V N -0.185 119.750 119.914 0.034 0.000 2.343 80 V HA -0.326 3.796 4.120 0.003 0.000 0.247 80 V C 2.089 178.196 176.094 0.022 0.000 1.051 80 V CA 2.259 64.589 62.300 0.049 0.000 1.036 80 V CB -1.161 30.832 31.823 0.284 0.000 0.654 80 V HN 0.612 nan 8.190 nan 0.000 0.451 81 Y N 1.493 121.800 120.300 0.012 0.000 2.128 81 Y HA -0.265 4.288 4.550 0.004 0.000 0.284 81 Y C 2.366 178.257 175.900 -0.015 0.000 1.154 81 Y CA 2.173 60.297 58.100 0.040 0.000 1.149 81 Y CB -0.263 38.155 38.460 -0.069 0.000 0.976 81 Y HN 0.337 nan 8.280 nan 0.000 0.505 82 D N -0.424 119.927 120.400 -0.081 0.000 2.144 82 D HA -0.173 4.469 4.640 0.003 0.000 0.200 82 D C 2.113 178.159 176.300 -0.424 0.000 0.978 82 D CA 1.174 55.055 54.000 -0.198 0.000 0.833 82 D CB -0.293 40.417 40.800 -0.150 0.000 0.961 82 D HN 0.441 nan 8.370 nan 0.000 0.470 83 Q N 0.416 119.801 119.800 -0.691 0.000 2.050 83 Q HA -0.049 4.293 4.340 0.003 0.000 0.202 83 Q C 2.231 177.758 176.000 -0.789 0.000 0.980 83 Q CA 1.279 56.453 55.803 -1.047 0.000 0.840 83 Q CB -0.413 27.131 28.738 -1.991 0.000 0.898 83 Q HN 0.268 nan 8.270 nan 0.000 0.424 84 A N 1.388 123.927 122.820 -0.469 0.000 1.873 84 A HA -0.174 4.148 4.320 0.003 0.000 0.215 84 A C 2.428 179.833 177.584 -0.299 0.000 1.186 84 A CA 2.124 54.017 52.037 -0.240 0.000 0.616 84 A CB -0.675 18.268 19.000 -0.095 0.000 0.823 84 A HN 0.496 nan 8.150 nan 0.000 0.442 85 S N -0.381 115.169 115.700 -0.251 0.000 2.368 85 S HA -0.011 4.461 4.470 0.003 0.000 0.225 85 S C 1.881 176.382 174.600 -0.166 0.000 1.030 85 S CA 1.350 59.446 58.200 -0.174 0.000 0.999 85 S CB -1.097 61.991 63.200 -0.186 0.000 0.844 85 S HN 0.729 nan 8.310 nan 0.000 0.459 86 G N 0.485 109.161 108.800 -0.207 0.000 2.920 86 G HA2 0.130 4.092 3.960 0.003 0.000 0.208 86 G HA3 0.130 4.092 3.960 0.003 0.000 0.208 86 G C 0.082 174.876 174.900 -0.176 0.000 1.159 86 G CA 0.297 45.292 45.100 -0.175 0.000 0.784 86 G HN 0.504 nan 8.290 nan 0.000 0.535 87 D N -0.363 119.916 120.400 -0.201 0.000 2.837 87 D HA -0.123 4.519 4.640 0.003 0.000 0.230 87 D C 1.162 177.373 176.300 -0.150 0.000 1.152 87 D CA 0.694 54.607 54.000 -0.145 0.000 0.736 87 D CB -0.472 40.270 40.800 -0.095 0.000 1.084 87 D HN 0.392 nan 8.370 nan 0.000 0.429 88 K N -0.741 119.486 120.400 -0.289 0.000 2.525 88 K HA -0.054 4.268 4.320 0.003 0.000 0.192 88 K C 1.044 177.492 176.600 -0.252 0.000 1.029 88 K CA 0.395 56.496 56.287 -0.310 0.000 1.029 88 K CB 0.200 32.433 32.500 -0.444 0.000 0.814 88 K HN 0.368 nan 8.250 nan 0.000 0.503 89 W N 0.000 121.234 121.300 -0.111 0.000 2.388 89 W HA 0.000 4.662 4.660 0.003 0.000 0.303 89 W CA 0.000 57.299 57.345 -0.077 0.000 1.226 89 W CB 0.000 29.415 29.460 -0.076 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535