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 2yyx_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MDKTKQPVVF NHSTHKAVKC GDCHHPVNGK EDYQKCATAG DATA SEQUENCE CHDNMDKKDK SAKGAYHAMH DKGTKFKSCV GCHLETAGAD AAKKKELTGC DATA SEQUENCE KGSKCHS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.459 177.584 -0.209 0.000 1.274 1 A CA 0.000 51.950 52.037 -0.146 0.000 0.836 1 A CB 0.000 18.937 19.000 -0.106 0.000 0.831 2 P HA 0.426 nan 4.420 nan 0.000 0.269 2 P C -0.608 176.518 177.300 -0.289 0.000 1.209 2 P CA 0.148 63.009 63.100 -0.399 0.000 0.776 2 P CB 0.422 31.655 31.700 -0.778 0.000 0.876 3 K N 0.767 121.040 120.400 -0.211 0.000 2.123 3 K HA 0.626 4.946 4.320 -0.001 0.000 0.259 3 K C -0.141 176.361 176.600 -0.164 0.000 0.960 3 K CA -0.845 55.353 56.287 -0.148 0.000 0.872 3 K CB 1.703 34.137 32.500 -0.110 0.000 1.079 3 K HN 0.571 nan 8.250 nan 0.000 0.440 4 A N 3.774 126.510 122.820 -0.140 0.000 2.511 4 A HA 0.215 4.534 4.320 -0.001 0.000 0.242 4 A C -1.789 175.638 177.584 -0.262 0.000 1.069 4 A CA -0.847 51.035 52.037 -0.260 0.000 0.763 4 A CB -0.612 18.301 19.000 -0.144 0.000 1.001 4 A HN 0.515 nan 8.150 nan 0.000 0.498 5 P HA 0.438 nan 4.420 nan 0.000 0.277 5 P C 0.016 177.270 177.300 -0.077 0.000 1.271 5 P CA -0.217 62.785 63.100 -0.164 0.000 0.795 5 P CB 0.582 32.218 31.700 -0.106 0.000 1.101 6 A N 0.876 123.691 122.820 -0.008 0.000 2.507 6 A HA 0.076 4.396 4.320 -0.001 0.000 0.235 6 A C 0.328 177.962 177.584 0.082 0.000 1.070 6 A CA -0.010 52.045 52.037 0.029 0.000 0.768 6 A CB -0.725 18.289 19.000 0.024 0.000 1.011 6 A HN 0.521 nan 8.150 nan 0.000 0.502 7 D N -0.085 120.356 120.400 0.070 0.000 2.364 7 D HA 0.374 5.014 4.640 -0.001 0.000 0.236 7 D C 1.330 177.667 176.300 0.062 0.000 1.221 7 D CA 1.767 55.806 54.000 0.065 0.000 0.891 7 D CB 0.280 41.094 40.800 0.024 0.000 1.190 7 D HN 1.254 nan 8.370 nan 0.000 0.449 8 G N 0.046 108.877 108.800 0.052 0.000 2.137 8 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.237 8 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.237 8 G C 0.259 175.208 174.900 0.081 0.000 1.002 8 G CA 0.093 45.224 45.100 0.052 0.000 0.702 8 G HN 0.488 nan 8.290 nan 0.000 0.515 9 L N 0.166 121.467 121.223 0.130 0.000 2.455 9 L HA 0.591 4.931 4.340 -0.001 0.000 0.272 9 L C 0.599 177.550 176.870 0.134 0.000 1.174 9 L CA -0.364 54.569 54.840 0.155 0.000 0.869 9 L CB 0.533 42.748 42.059 0.260 0.000 1.130 9 L HN 0.141 nan 8.230 nan 0.000 0.474 10 K N 5.531 125.990 120.400 0.098 0.000 2.211 10 K HA 0.417 4.736 4.320 -0.001 0.000 0.275 10 K C -0.819 175.826 176.600 0.075 0.000 1.024 10 K CA -0.216 56.120 56.287 0.082 0.000 0.887 10 K CB 1.076 33.615 32.500 0.064 0.000 1.084 10 K HN 0.574 nan 8.250 nan 0.000 0.463 11 M N 4.343 123.985 119.600 0.070 0.000 2.084 11 M HA 0.179 4.659 4.480 -0.001 0.000 0.351 11 M C -0.696 175.638 176.300 0.056 0.000 1.240 11 M CA -0.237 55.091 55.300 0.046 0.000 1.083 11 M CB 0.982 33.592 32.600 0.017 0.000 1.593 11 M HN 0.600 nan 8.290 nan 0.000 0.463 12 D N 0.924 121.356 120.400 0.054 0.000 2.865 12 D HA 0.094 4.733 4.640 -0.001 0.000 0.347 12 D C 0.294 176.628 176.300 0.056 0.000 1.498 12 D CA -0.373 53.663 54.000 0.059 0.000 0.787 12 D CB 0.152 40.984 40.800 0.053 0.000 1.190 12 D HN 0.203 nan 8.370 nan 0.000 0.445 13 K N 0.246 120.682 120.400 0.059 0.000 2.432 13 K HA 0.060 4.379 4.320 -0.001 0.000 0.196 13 K C 1.018 177.657 176.600 0.065 0.000 1.038 13 K CA 0.764 57.087 56.287 0.059 0.000 0.986 13 K CB 0.106 32.644 32.500 0.063 0.000 0.782 13 K HN 0.577 nan 8.250 nan 0.000 0.485 14 T N -2.873 111.727 114.554 0.077 0.000 2.883 14 T HA 0.342 4.692 4.350 -0.001 0.000 0.284 14 T C 0.642 175.384 174.700 0.069 0.000 1.041 14 T CA -0.848 61.300 62.100 0.079 0.000 1.007 14 T CB 1.805 70.740 68.868 0.110 0.000 1.220 14 T HN -0.159 nan 8.240 nan 0.000 0.552 15 K N 0.361 120.795 120.400 0.056 0.000 2.487 15 K HA 0.100 4.420 4.320 -0.001 0.000 0.192 15 K C 0.193 176.826 176.600 0.056 0.000 1.027 15 K CA 0.263 56.578 56.287 0.046 0.000 1.054 15 K CB 0.134 32.650 32.500 0.027 0.000 0.824 15 K HN 0.377 nan 8.250 nan 0.000 0.510 16 Q N 1.061 120.912 119.800 0.085 0.000 2.851 16 Q HA 0.215 4.554 4.340 -0.001 0.000 0.331 16 Q C -2.576 173.554 176.000 0.216 0.000 0.979 16 Q CA -1.747 54.130 55.803 0.125 0.000 0.955 16 Q CB 0.811 29.565 28.738 0.028 0.000 1.298 16 Q HN 0.138 nan 8.270 nan 0.000 0.432 17 P HA 0.201 nan 4.420 nan 0.000 0.272 17 P C -0.242 177.132 177.300 0.124 0.000 1.223 17 P CA -0.196 62.980 63.100 0.125 0.000 0.784 17 P CB 1.439 33.192 31.700 0.088 0.000 0.923 18 V N 2.246 122.207 119.914 0.077 0.000 2.789 18 V HA 0.217 4.336 4.120 -0.001 0.000 0.311 18 V C 0.147 176.273 176.094 0.053 0.000 1.073 18 V CA -0.896 61.421 62.300 0.029 0.000 0.921 18 V CB 2.481 34.273 31.823 -0.052 0.000 1.009 18 V HN 0.257 nan 8.190 nan 0.000 0.426 19 V N 4.404 124.350 119.914 0.052 0.000 2.465 19 V HA 0.400 4.519 4.120 -0.001 0.000 0.279 19 V C -0.566 175.589 176.094 0.102 0.000 1.045 19 V CA -0.227 62.117 62.300 0.073 0.000 0.938 19 V CB 1.191 33.041 31.823 0.044 0.000 0.986 19 V HN 0.679 nan 8.190 nan 0.000 0.467 20 F N 5.371 125.315 119.950 -0.010 0.000 2.467 20 F HA 0.554 5.080 4.527 -0.001 0.000 0.336 20 F C 0.117 175.928 175.800 0.017 0.000 1.123 20 F CA -0.663 57.312 58.000 -0.041 0.000 0.964 20 F CB 1.340 40.268 39.000 -0.121 0.000 1.136 20 F HN 0.436 nan 8.300 nan 0.000 0.447 21 N N 5.334 123.583 118.700 -0.752 0.000 2.469 21 N HA 0.117 4.857 4.740 -0.001 0.000 0.253 21 N C 0.369 175.517 175.510 -0.603 0.000 0.970 21 N CA -0.314 52.480 53.050 -0.426 0.000 0.940 21 N CB 1.038 39.400 38.487 -0.209 0.000 1.128 21 N HN 0.793 nan 8.380 nan 0.000 0.503 22 H N 0.671 119.594 119.070 -0.246 0.000 2.387 22 H HA -0.137 4.419 4.556 -0.001 0.000 0.299 22 H C 2.032 177.370 175.328 0.018 0.000 1.090 22 H CA 2.180 58.227 56.048 -0.001 0.000 1.332 22 H CB 0.378 30.235 29.762 0.158 0.000 1.386 22 H HN 0.584 nan 8.280 nan 0.000 0.516 23 S N -0.344 115.401 115.700 0.075 0.000 2.399 23 S HA -0.176 4.293 4.470 -0.001 0.000 0.231 23 S C 2.158 176.741 174.600 -0.028 0.000 1.022 23 S CA 1.413 59.635 58.200 0.037 0.000 0.983 23 S CB -0.747 62.460 63.200 0.013 0.000 0.803 23 S HN 0.603 nan 8.310 nan 0.000 0.480 24 T N -1.841 112.648 114.554 -0.107 0.000 3.085 24 T HA 0.076 4.425 4.350 -0.001 0.000 0.263 24 T C 0.854 175.316 174.700 -0.398 0.000 1.127 24 T CA 0.927 62.880 62.100 -0.245 0.000 1.103 24 T CB -0.589 68.091 68.868 -0.315 0.000 0.921 24 T HN 0.674 nan 8.240 nan 0.000 0.510 25 H N 0.549 119.566 119.070 -0.088 0.000 2.528 25 H HA 0.325 4.880 4.556 -0.001 0.000 0.282 25 H C 1.841 177.196 175.328 0.046 0.000 1.097 25 H CA -0.192 55.850 56.048 -0.010 0.000 1.121 25 H CB 0.349 30.125 29.762 0.024 0.000 1.590 25 H HN 0.522 nan 8.280 nan 0.000 0.553 26 K N 0.086 120.546 120.400 0.099 0.000 2.362 26 K HA 0.059 4.379 4.320 -0.001 0.000 0.200 26 K C 1.742 178.393 176.600 0.086 0.000 1.046 26 K CA 1.132 57.485 56.287 0.109 0.000 0.952 26 K CB 0.163 32.706 32.500 0.073 0.000 0.753 26 K HN 0.168 nan 8.250 nan 0.000 0.466 27 A N 1.454 124.309 122.820 0.058 0.000 2.167 27 A HA 0.134 4.454 4.320 -0.001 0.000 0.214 27 A C 0.707 178.333 177.584 0.069 0.000 1.151 27 A CA 0.061 52.127 52.037 0.048 0.000 0.735 27 A CB 0.028 19.039 19.000 0.019 0.000 0.802 27 A HN 0.112 nan 8.150 nan 0.000 0.467 28 V N 1.463 121.439 119.914 0.103 0.000 2.498 28 V HA 0.131 4.251 4.120 -0.001 0.000 0.279 28 V C 0.633 176.797 176.094 0.117 0.000 1.048 28 V CA -0.843 61.524 62.300 0.112 0.000 0.967 28 V CB 1.243 33.155 31.823 0.149 0.000 0.988 28 V HN 0.392 nan 8.190 nan 0.000 0.473 29 K N 2.392 122.848 120.400 0.094 0.000 2.436 29 K HA 0.038 4.357 4.320 -0.001 0.000 0.275 29 K C 1.103 177.774 176.600 0.118 0.000 0.999 29 K CA -0.249 56.098 56.287 0.100 0.000 0.980 29 K CB 0.663 33.211 32.500 0.081 0.000 0.919 29 K HN 0.931 nan 8.250 nan 0.000 0.484 30 C N 2.692 122.093 119.300 0.169 0.000 2.401 30 C HA -0.132 4.328 4.460 -0.001 0.000 0.276 30 C C 2.309 177.382 174.990 0.138 0.000 1.233 30 C CA 1.097 60.267 59.018 0.254 0.000 1.753 30 C CB -1.231 26.742 27.740 0.387 0.000 2.029 30 C HN 1.000 nan 8.230 nan 0.000 0.478 31 G N 0.058 108.907 108.800 0.081 0.000 2.598 31 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.215 31 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.215 31 G C 0.971 175.818 174.900 -0.088 0.000 1.131 31 G CA 0.705 45.787 45.100 -0.030 0.000 0.785 31 G HN 0.492 nan 8.290 nan 0.000 0.539 32 D N -0.416 119.961 120.400 -0.037 0.000 2.219 32 D HA -0.029 4.610 4.640 -0.001 0.000 0.205 32 D C 2.222 178.438 176.300 -0.140 0.000 0.970 32 D CA 0.626 54.604 54.000 -0.037 0.000 0.851 32 D CB 0.002 40.815 40.800 0.022 0.000 0.943 32 D HN 0.343 nan 8.370 nan 0.000 0.488 33 C N -0.668 118.493 119.300 -0.232 0.000 2.480 33 C HA 0.089 4.548 4.460 -0.001 0.000 0.304 33 C C 1.040 175.683 174.990 -0.578 0.000 1.399 33 C CA -0.210 58.557 59.018 -0.418 0.000 1.900 33 C CB -0.563 26.836 27.740 -0.568 0.000 2.194 33 C HN 0.351 nan 8.230 nan 0.000 0.550 34 H N 2.274 121.108 119.070 -0.394 0.000 2.998 34 H HA 0.170 4.726 4.556 -0.001 0.000 0.241 34 H C 0.128 175.058 175.328 -0.664 0.000 1.852 34 H CA 0.189 55.843 56.048 -0.656 0.000 1.419 34 H CB -0.836 28.259 29.762 -1.111 0.000 1.793 34 H HN 0.724 nan 8.280 nan 0.000 0.553 35 H N -0.307 118.461 119.070 -0.503 0.000 2.603 35 H HA 0.322 4.878 4.556 -0.001 0.000 0.370 35 H C -2.693 172.390 175.328 -0.408 0.000 1.225 35 H CA -2.676 52.976 56.048 -0.661 0.000 1.410 35 H CB -0.160 28.681 29.762 -1.534 0.000 1.495 35 H HN 0.120 nan 8.280 nan 0.000 0.602 36 P HA 0.072 nan 4.420 nan 0.000 0.268 36 P C -0.878 176.510 177.300 0.147 0.000 1.205 36 P CA -0.021 63.093 63.100 0.023 0.000 0.771 36 P CB 0.713 32.467 31.700 0.090 0.000 0.858 37 V N 3.983 123.933 119.914 0.060 0.000 2.623 37 V HA 0.280 4.399 4.120 -0.001 0.000 0.304 37 V C 0.202 176.330 176.094 0.056 0.000 1.054 37 V CA -0.707 61.645 62.300 0.087 0.000 0.882 37 V CB 1.469 33.312 31.823 0.032 0.000 1.002 37 V HN 0.640 nan 8.190 nan 0.000 0.424 38 N N 3.533 122.272 118.700 0.065 0.000 2.708 38 N HA -0.224 4.515 4.740 -0.001 0.000 0.249 38 N C 1.144 176.681 175.510 0.045 0.000 1.097 38 N CA 1.516 54.594 53.050 0.047 0.000 0.710 38 N CB -0.890 37.615 38.487 0.031 0.000 1.032 38 N HN 1.662 nan 8.380 nan 0.000 0.551 39 G N -1.121 107.714 108.800 0.058 0.000 2.159 39 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.256 39 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.256 39 G C -0.144 174.783 174.900 0.046 0.000 0.977 39 G CA 0.855 45.987 45.100 0.053 0.000 0.652 39 G HN 0.513 nan 8.290 nan 0.000 0.531 40 K N 0.489 120.912 120.400 0.038 0.000 2.507 40 K HA 0.354 4.674 4.320 -0.001 0.000 0.251 40 K C -0.258 176.347 176.600 0.009 0.000 0.943 40 K CA -0.837 55.471 56.287 0.034 0.000 0.794 40 K CB 2.070 34.590 32.500 0.034 0.000 1.188 40 K HN 0.308 nan 8.250 nan 0.000 0.428 41 E N 1.922 122.131 120.200 0.014 0.000 2.529 41 E HA -0.107 4.243 4.350 -0.001 0.000 0.259 41 E C -0.624 175.908 176.600 -0.112 0.000 0.966 41 E CA 0.700 57.050 56.400 -0.085 0.000 0.937 41 E CB 0.452 30.153 29.700 0.001 0.000 0.923 41 E HN 0.304 nan 8.360 nan 0.000 0.468 42 D N 2.718 122.938 120.400 -0.301 0.000 2.344 42 D HA 0.094 4.733 4.640 -0.001 0.000 0.239 42 D C -0.634 175.467 176.300 -0.332 0.000 1.064 42 D CA -0.415 53.459 54.000 -0.210 0.000 0.829 42 D CB 0.651 41.321 40.800 -0.218 0.000 1.129 42 D HN 0.463 nan 8.370 nan 0.000 0.506 43 Y N 1.489 121.722 120.300 -0.112 0.000 2.524 43 Y HA 0.137 4.687 4.550 -0.001 0.000 0.266 43 Y C 1.199 177.034 175.900 -0.109 0.000 1.180 43 Y CA -0.290 57.694 58.100 -0.194 0.000 1.244 43 Y CB 0.482 38.762 38.460 -0.299 0.000 1.125 43 Y HN 0.208 nan 8.280 nan 0.000 0.524 44 Q N 0.683 120.496 119.800 0.022 0.000 2.443 44 Q HA 0.139 4.479 4.340 -0.001 0.000 0.232 44 Q C 0.030 176.050 176.000 0.033 0.000 1.026 44 Q CA -0.500 55.316 55.803 0.020 0.000 0.924 44 Q CB 0.764 29.502 28.738 0.001 0.000 1.256 44 Q HN 0.187 nan 8.270 nan 0.000 0.519 45 K N 0.260 120.680 120.400 0.033 0.000 2.485 45 K HA -0.059 4.261 4.320 -0.001 0.000 0.277 45 K C 0.682 177.302 176.600 0.033 0.000 0.990 45 K CA -0.374 55.935 56.287 0.035 0.000 0.994 45 K CB 0.391 32.909 32.500 0.031 0.000 0.906 45 K HN 0.720 nan 8.250 nan 0.000 0.488 46 C N 1.721 121.036 119.300 0.026 0.000 2.419 46 C HA -0.108 4.351 4.460 -0.001 0.000 0.281 46 C C 1.946 177.023 174.990 0.146 0.000 1.336 46 C CA 0.837 59.902 59.018 0.079 0.000 1.770 46 C CB -0.915 26.824 27.740 -0.002 0.000 1.929 46 C HN 0.849 nan 8.230 nan 0.000 0.509 47 A N -0.082 122.791 122.820 0.088 0.000 2.415 47 A HA 0.259 4.578 4.320 -0.001 0.000 0.248 47 A C 0.762 178.377 177.584 0.052 0.000 1.299 47 A CA 0.089 52.181 52.037 0.092 0.000 0.899 47 A CB -0.491 18.557 19.000 0.079 0.000 0.997 47 A HN 0.477 nan 8.150 nan 0.000 0.506 48 T N 2.010 116.584 114.554 0.034 0.000 2.934 48 T HA 0.284 4.633 4.350 -0.001 0.000 0.321 48 T C 0.907 175.610 174.700 0.005 0.000 1.080 48 T CA 0.622 62.731 62.100 0.015 0.000 1.132 48 T CB 0.365 69.235 68.868 0.004 0.000 1.039 48 T HN 0.725 nan 8.240 nan 0.000 0.543 49 A N 2.236 125.059 122.820 0.005 0.000 2.567 49 A HA 0.438 4.757 4.320 -0.001 0.000 0.240 49 A C 1.711 179.287 177.584 -0.013 0.000 1.053 49 A CA 0.330 52.367 52.037 -0.000 0.000 0.755 49 A CB -0.946 18.056 19.000 0.002 0.000 0.978 49 A HN 1.742 nan 8.150 nan 0.000 0.507 50 G N 0.568 109.356 108.800 -0.020 0.000 2.199 50 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.254 50 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.254 50 G C 0.726 175.583 174.900 -0.072 0.000 0.982 50 G CA 0.608 45.688 45.100 -0.033 0.000 0.632 50 G HN 1.052 nan 8.290 nan 0.000 0.529 51 C N -0.647 118.597 119.300 -0.094 0.000 2.144 51 C HA 0.573 5.032 4.460 -0.001 0.000 0.072 51 C C 1.102 175.904 174.990 -0.314 0.000 2.481 51 C CA -0.172 58.716 59.018 -0.217 0.000 1.786 51 C CB -0.304 27.364 27.740 -0.120 0.000 2.654 51 C HN 0.475 nan 8.230 nan 0.000 0.295 52 H N 1.981 121.082 119.070 0.052 0.000 2.588 52 H HA 0.148 4.703 4.556 -0.001 0.000 0.223 52 H C -0.306 175.055 175.328 0.055 0.000 1.804 52 H CA 0.254 56.340 56.048 0.065 0.000 1.269 52 H CB -0.571 29.230 29.762 0.065 0.000 1.670 52 H HN 0.652 nan 8.280 nan 0.000 0.539 53 D N -1.093 119.355 120.400 0.079 0.000 2.363 53 D HA -0.090 4.549 4.640 -0.001 0.000 0.214 53 D C 0.398 176.738 176.300 0.067 0.000 1.093 53 D CA -0.272 53.767 54.000 0.065 0.000 0.837 53 D CB 0.163 40.981 40.800 0.031 0.000 0.948 53 D HN 0.049 nan 8.370 nan 0.000 0.507 54 N N 1.293 120.044 118.700 0.086 0.000 2.437 54 N HA 0.049 4.789 4.740 -0.001 0.000 0.243 54 N C 0.324 175.888 175.510 0.091 0.000 1.041 54 N CA -0.227 52.868 53.050 0.075 0.000 0.940 54 N CB 0.769 39.298 38.487 0.071 0.000 1.133 54 N HN -0.081 nan 8.380 nan 0.000 0.506 55 M N 0.661 120.303 119.600 0.070 0.000 2.568 55 M HA 0.105 4.584 4.480 -0.001 0.000 0.226 55 M C 0.229 176.560 176.300 0.052 0.000 1.148 55 M CA 0.024 55.367 55.300 0.072 0.000 1.007 55 M CB -1.011 31.625 32.600 0.060 0.000 1.651 55 M HN 0.405 nan 8.290 nan 0.000 0.488 56 D N 2.387 122.811 120.400 0.040 0.000 2.316 56 D HA 0.043 4.683 4.640 -0.001 0.000 0.245 56 D C 0.830 177.133 176.300 0.005 0.000 1.171 56 D CA 0.093 54.098 54.000 0.009 0.000 0.856 56 D CB 1.227 42.026 40.800 -0.000 0.000 1.090 56 D HN 0.394 nan 8.370 nan 0.000 0.476 57 K N 2.768 123.129 120.400 -0.065 0.000 2.525 57 K HA -0.018 4.302 4.320 -0.001 0.000 0.192 57 K C 0.879 177.334 176.600 -0.242 0.000 1.029 57 K CA 0.558 56.742 56.287 -0.173 0.000 1.029 57 K CB 0.314 32.557 32.500 -0.429 0.000 0.814 57 K HN 0.192 nan 8.250 nan 0.000 0.503 58 K N 0.994 121.314 120.400 -0.132 0.000 2.367 58 K HA 0.015 4.334 4.320 -0.001 0.000 0.194 58 K C -0.290 176.292 176.600 -0.029 0.000 1.027 58 K CA -0.036 56.195 56.287 -0.094 0.000 1.075 58 K CB 0.166 32.613 32.500 -0.088 0.000 0.845 58 K HN 0.187 nan 8.250 nan 0.000 0.529 59 D N 1.340 121.740 120.400 0.000 0.000 2.424 59 D HA -0.028 4.612 4.640 -0.001 0.000 0.244 59 D C 0.513 176.800 176.300 -0.023 0.000 1.134 59 D CA 0.455 54.454 54.000 -0.001 0.000 0.881 59 D CB 0.736 41.553 40.800 0.029 0.000 1.191 59 D HN -0.219 nan 8.370 nan 0.000 0.445 60 K N 1.710 122.027 120.400 -0.137 0.000 2.387 60 K HA 0.109 4.429 4.320 -0.001 0.000 0.203 60 K C 0.360 176.695 176.600 -0.441 0.000 1.030 60 K CA -0.200 55.828 56.287 -0.432 0.000 1.099 60 K CB 0.033 32.341 32.500 -0.319 0.000 0.863 60 K HN 0.491 nan 8.250 nan 0.000 0.529 61 S N -0.030 115.572 115.700 -0.162 0.000 2.626 61 S HA 0.316 4.785 4.470 -0.001 0.000 0.257 61 S C 1.364 175.996 174.600 0.053 0.000 1.288 61 S CA 0.049 58.213 58.200 -0.060 0.000 0.980 61 S CB 1.213 64.406 63.200 -0.011 0.000 0.975 61 S HN 0.157 nan 8.310 nan 0.000 0.577 62 A N 0.043 122.918 122.820 0.092 0.000 2.239 62 A HA 0.096 4.415 4.320 -0.001 0.000 0.209 62 A C 1.794 179.469 177.584 0.152 0.000 1.171 62 A CA 0.669 52.813 52.037 0.177 0.000 0.768 62 A CB -0.602 18.460 19.000 0.103 0.000 0.790 62 A HN 0.835 nan 8.150 nan 0.000 0.478 63 K N -0.410 120.060 120.400 0.117 0.000 2.361 63 K HA 0.103 4.423 4.320 -0.001 0.000 0.194 63 K C 0.897 177.625 176.600 0.214 0.000 1.032 63 K CA 0.286 56.629 56.287 0.094 0.000 1.048 63 K CB 0.365 32.887 32.500 0.037 0.000 0.842 63 K HN 0.352 nan 8.250 nan 0.000 0.526 64 G N 0.890 109.843 108.800 0.256 0.000 2.367 64 G HA2 0.234 4.194 3.960 -0.001 0.000 0.280 64 G HA3 0.234 4.194 3.960 -0.001 0.000 0.280 64 G C 0.891 175.975 174.900 0.308 0.000 1.175 64 G CA -0.025 45.227 45.100 0.253 0.000 1.001 64 G HN 0.168 nan 8.290 nan 0.000 0.437 65 A N 3.541 126.510 122.820 0.249 0.000 1.898 65 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 65 A C 1.941 179.634 177.584 0.182 0.000 1.181 65 A CA 1.601 53.752 52.037 0.191 0.000 0.620 65 A CB -0.685 18.416 19.000 0.170 0.000 0.819 65 A HN 0.853 nan 8.150 nan 0.000 0.442 66 Y N 0.107 120.494 120.300 0.144 0.000 2.097 66 Y HA -0.322 4.228 4.550 -0.000 0.000 0.282 66 Y C 2.429 178.481 175.900 0.253 0.000 1.152 66 Y CA 2.594 60.813 58.100 0.197 0.000 1.136 66 Y CB -0.718 37.774 38.460 0.053 0.000 0.975 66 Y HN 0.621 nan 8.280 nan 0.000 0.498 67 H N 0.014 119.250 119.070 0.276 0.000 2.353 67 H HA -0.189 4.367 4.556 -0.001 0.000 0.298 67 H C 2.071 177.404 175.328 0.009 0.000 1.103 67 H CA 2.079 58.222 56.048 0.158 0.000 1.293 67 H CB -0.571 29.278 29.762 0.145 0.000 1.372 67 H HN 0.380 nan 8.280 nan 0.000 0.501 68 A N 0.281 122.978 122.820 -0.204 0.000 2.067 68 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 68 A C 2.026 179.375 177.584 -0.392 0.000 1.158 68 A CA 1.644 53.434 52.037 -0.411 0.000 0.661 68 A CB -0.252 18.381 19.000 -0.612 0.000 0.801 68 A HN 0.497 nan 8.150 nan 0.000 0.452 69 M N -2.034 117.358 119.600 -0.347 0.000 2.461 69 M HA 0.158 4.638 4.480 -0.001 0.000 0.255 69 M C 1.045 176.960 176.300 -0.643 0.000 1.137 69 M CA 1.027 56.030 55.300 -0.495 0.000 1.086 69 M CB -0.808 31.458 32.600 -0.557 0.000 1.356 69 M HN 0.556 nan 8.290 nan 0.000 0.487 70 H N -0.782 118.030 119.070 -0.429 0.000 3.017 70 H HA 0.241 4.797 4.556 -0.000 0.000 0.255 70 H C -0.196 175.005 175.328 -0.211 0.000 0.990 70 H CA -0.190 55.630 56.048 -0.381 0.000 1.205 70 H CB 0.648 30.011 29.762 -0.665 0.000 1.460 70 H HN 0.118 nan 8.280 nan 0.000 0.478 71 D N 0.945 121.280 120.400 -0.108 0.000 2.294 71 D HA 0.232 4.872 4.640 -0.001 0.000 0.250 71 D C 0.060 176.317 176.300 -0.072 0.000 1.058 71 D CA -0.322 53.659 54.000 -0.032 0.000 0.950 71 D CB 1.455 42.278 40.800 0.038 0.000 1.158 71 D HN 0.092 nan 8.370 nan 0.000 0.453 72 K N -0.460 119.933 120.400 -0.011 0.000 2.098 72 K HA 0.507 4.826 4.320 -0.001 0.000 0.244 72 K C 0.816 177.412 176.600 -0.007 0.000 1.014 72 K CA -0.555 55.722 56.287 -0.016 0.000 0.917 72 K CB 0.896 33.399 32.500 0.006 0.000 1.072 72 K HN 0.562 nan 8.250 nan 0.000 0.477 73 G N 0.941 109.730 108.800 -0.019 0.000 2.160 73 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.251 73 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.251 73 G C 0.133 175.015 174.900 -0.030 0.000 1.008 73 G CA 0.668 45.759 45.100 -0.016 0.000 0.724 73 G HN 0.673 nan 8.290 nan 0.000 0.514 74 T N -2.805 111.707 114.554 -0.069 0.000 2.918 74 T HA 0.605 4.955 4.350 -0.001 0.000 0.283 74 T C 1.272 175.855 174.700 -0.194 0.000 1.001 74 T CA 0.182 62.216 62.100 -0.110 0.000 1.041 74 T CB 2.204 70.969 68.868 -0.171 0.000 1.028 74 T HN 0.233 nan 8.240 nan 0.000 0.511 75 K N -0.149 120.054 120.400 -0.329 0.000 2.147 75 K HA 0.002 4.321 4.320 -0.001 0.000 0.205 75 K C -0.483 175.616 176.600 -0.834 0.000 1.049 75 K CA 0.897 56.819 56.287 -0.609 0.000 0.936 75 K CB -0.081 31.926 32.500 -0.821 0.000 0.722 75 K HN 0.602 nan 8.250 nan 0.000 0.446 76 F N 1.369 121.236 119.950 -0.138 0.000 2.480 76 F HA 0.370 4.896 4.527 -0.001 0.000 0.329 76 F C -0.064 175.658 175.800 -0.129 0.000 1.091 76 F CA -1.176 56.746 58.000 -0.130 0.000 0.972 76 F CB 1.245 40.144 39.000 -0.168 0.000 1.150 76 F HN -0.347 nan 8.300 nan 0.000 0.467 77 K N 1.714 122.147 120.400 0.055 0.000 2.451 77 K HA 0.194 4.514 4.320 -0.001 0.000 0.280 77 K C 0.397 176.956 176.600 -0.068 0.000 1.020 77 K CA -0.115 56.160 56.287 -0.020 0.000 1.008 77 K CB 0.616 33.114 32.500 -0.003 0.000 0.917 77 K HN 0.843 nan 8.250 nan 0.000 0.478 78 S N 1.254 116.874 115.700 -0.134 0.000 2.655 78 S HA 0.050 4.520 4.470 -0.001 0.000 0.265 78 S C 1.528 175.976 174.600 -0.254 0.000 1.240 78 S CA -0.918 57.150 58.200 -0.220 0.000 0.986 78 S CB 0.852 63.890 63.200 -0.269 0.000 0.985 78 S HN 0.722 nan 8.310 nan 0.000 0.562 79 C N 0.363 119.448 119.300 -0.359 0.000 2.393 79 C HA -0.094 4.366 4.460 -0.001 0.000 0.276 79 C C 2.758 177.414 174.990 -0.557 0.000 1.215 79 C CA 0.749 59.477 59.018 -0.484 0.000 1.743 79 C CB -1.839 25.579 27.740 -0.535 0.000 2.044 79 C HN 0.764 nan 8.230 nan 0.000 0.464 80 V N 1.400 121.070 119.914 -0.407 0.000 2.358 80 V HA -0.050 4.069 4.120 -0.001 0.000 0.246 80 V C 2.708 178.737 176.094 -0.109 0.000 1.047 80 V CA 2.319 64.477 62.300 -0.235 0.000 1.035 80 V CB -1.561 30.172 31.823 -0.151 0.000 0.658 80 V HN 0.681 nan 8.190 nan 0.000 0.452 81 G N -1.307 107.424 108.800 -0.116 0.000 2.421 81 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.216 81 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.216 81 G C 1.906 176.799 174.900 -0.012 0.000 1.171 81 G CA 1.229 46.296 45.100 -0.054 0.000 0.775 81 G HN 0.535 nan 8.290 nan 0.000 0.543 82 C N 0.140 119.429 119.300 -0.017 0.000 2.429 82 C HA 0.002 4.462 4.460 -0.001 0.000 0.277 82 C C 2.532 177.615 174.990 0.155 0.000 1.262 82 C CA 1.279 60.333 59.018 0.061 0.000 1.733 82 C CB -1.360 26.427 27.740 0.078 0.000 2.010 82 C HN 0.627 nan 8.230 nan 0.000 0.483 83 H N -0.248 118.817 119.070 -0.007 0.000 2.387 83 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 83 H C 2.220 177.544 175.328 -0.007 0.000 1.090 83 H CA 1.540 57.585 56.048 -0.005 0.000 1.332 83 H CB -0.091 29.665 29.762 -0.009 0.000 1.386 83 H HN 0.451 nan 8.280 nan 0.000 0.516 84 L N 0.732 122.026 121.223 0.119 0.000 2.042 84 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 84 L C 2.355 179.252 176.870 0.043 0.000 1.076 84 L CA 1.378 56.255 54.840 0.063 0.000 0.749 84 L CB -0.258 41.825 42.059 0.041 0.000 0.893 84 L HN 0.352 nan 8.230 nan 0.000 0.432 85 E N -0.761 119.464 120.200 0.043 0.000 2.072 85 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 85 E C 2.099 178.712 176.600 0.021 0.000 0.985 85 E CA 1.690 58.106 56.400 0.027 0.000 0.801 85 E CB -0.119 29.597 29.700 0.027 0.000 0.750 85 E HN 0.452 nan 8.360 nan 0.000 0.452 86 T N 0.888 115.458 114.554 0.026 0.000 2.746 86 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 86 T C 1.976 176.665 174.700 -0.017 0.000 1.039 86 T CA 1.280 63.378 62.100 -0.004 0.000 1.142 86 T CB -0.175 68.677 68.868 -0.027 0.000 0.866 86 T HN 0.242 nan 8.240 nan 0.000 0.444 87 A N 0.622 123.437 122.820 -0.009 0.000 1.968 87 A HA 0.402 4.722 4.320 -0.001 0.000 0.217 87 A C 1.916 179.497 177.584 -0.005 0.000 1.169 87 A CA 1.538 53.568 52.037 -0.013 0.000 0.638 87 A CB -1.254 17.745 19.000 -0.001 0.000 0.812 87 A HN 0.736 nan 8.150 nan 0.000 0.446 88 G N -1.069 107.733 108.800 0.004 0.000 2.583 88 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.292 88 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.292 88 G C 1.150 176.053 174.900 0.005 0.000 1.203 88 G CA 1.181 46.284 45.100 0.004 0.000 0.987 88 G HN 1.594 nan 8.290 nan 0.000 0.554 89 A N -0.115 122.706 122.820 0.002 0.000 2.307 89 A HA 0.437 4.757 4.320 -0.001 0.000 0.218 89 A C 0.923 178.508 177.584 0.002 0.000 1.228 89 A CA 1.347 53.386 52.037 0.003 0.000 0.857 89 A CB -0.006 18.996 19.000 0.002 0.000 0.897 89 A HN 0.715 nan 8.150 nan 0.000 0.495 90 D N 0.831 121.230 120.400 -0.001 0.000 2.374 90 D HA 0.442 5.081 4.640 -0.001 0.000 0.240 90 D C 1.194 177.493 176.300 -0.001 0.000 1.229 90 D CA 0.484 54.481 54.000 -0.004 0.000 0.895 90 D CB 1.048 41.842 40.800 -0.011 0.000 1.046 90 D HN 0.146 nan 8.370 nan 0.000 0.498 91 A N 3.969 126.790 122.820 0.002 0.000 2.019 91 A HA -0.036 4.283 4.320 -0.001 0.000 0.219 91 A C 2.099 179.686 177.584 0.005 0.000 1.164 91 A CA 1.601 53.642 52.037 0.006 0.000 0.644 91 A CB -0.300 18.704 19.000 0.007 0.000 0.805 91 A HN 0.618 nan 8.150 nan 0.000 0.449 92 A N -0.319 122.501 122.820 -0.000 0.000 1.898 92 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 92 A C 2.091 179.670 177.584 -0.007 0.000 1.181 92 A CA 1.658 53.693 52.037 -0.003 0.000 0.620 92 A CB -0.309 18.687 19.000 -0.006 0.000 0.819 92 A HN 0.299 nan 8.150 nan 0.000 0.442 93 K N 0.250 120.642 120.400 -0.014 0.000 2.148 93 K HA -0.063 4.257 4.320 -0.001 0.000 0.204 93 K C 1.871 178.464 176.600 -0.013 0.000 1.050 93 K CA 1.304 57.576 56.287 -0.026 0.000 0.942 93 K CB -0.300 32.178 32.500 -0.036 0.000 0.724 93 K HN 0.533 nan 8.250 nan 0.000 0.446 94 K N 0.800 121.201 120.400 0.003 0.000 2.057 94 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 94 K C 2.116 178.734 176.600 0.030 0.000 1.049 94 K CA 1.446 57.746 56.287 0.020 0.000 0.931 94 K CB -0.086 32.427 32.500 0.022 0.000 0.714 94 K HN -0.088 nan 8.250 nan 0.000 0.440 95 K N 1.947 122.361 120.400 0.023 0.000 2.026 95 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 95 K C 1.944 178.563 176.600 0.032 0.000 1.048 95 K CA 1.934 58.240 56.287 0.031 0.000 0.929 95 K CB -0.184 32.330 32.500 0.023 0.000 0.713 95 K HN 0.229 nan 8.250 nan 0.000 0.439 96 E N -0.053 120.155 120.200 0.013 0.000 2.077 96 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 96 E C 1.607 178.213 176.600 0.010 0.000 0.989 96 E CA 1.437 57.839 56.400 0.003 0.000 0.800 96 E CB -0.061 29.625 29.700 -0.024 0.000 0.746 96 E HN 0.429 nan 8.360 nan 0.000 0.452 97 L N -0.095 121.134 121.223 0.010 0.000 2.556 97 L HA 0.146 4.486 4.340 -0.001 0.000 0.226 97 L C 1.947 178.937 176.870 0.199 0.000 1.089 97 L CA 0.967 55.833 54.840 0.044 0.000 0.864 97 L CB 0.555 42.535 42.059 -0.131 0.000 1.067 97 L HN 0.274 nan 8.230 nan 0.000 0.477 98 T N -4.464 110.160 114.554 0.116 0.000 3.087 98 T HA 0.198 4.548 4.350 -0.001 0.000 0.283 98 T C 0.935 175.698 174.700 0.105 0.000 0.956 98 T CA 0.139 62.306 62.100 0.112 0.000 0.894 98 T CB 0.237 69.160 68.868 0.091 0.000 1.160 98 T HN 0.074 nan 8.240 nan 0.000 0.532 99 G N 0.240 109.098 108.800 0.096 0.000 2.491 99 G HA2 0.342 4.301 3.960 -0.001 0.000 0.242 99 G HA3 0.342 4.301 3.960 -0.001 0.000 0.242 99 G C 0.983 175.973 174.900 0.150 0.000 1.266 99 G CA -0.209 44.951 45.100 0.101 0.000 0.844 99 G HN 0.445 nan 8.290 nan 0.000 0.571 100 C N 0.455 119.842 119.300 0.145 0.000 2.468 100 C HA 0.195 4.654 4.460 -0.001 0.000 0.277 100 C C 1.279 176.370 174.990 0.168 0.000 1.400 100 C CA 0.361 59.490 59.018 0.186 0.000 1.770 100 C CB -1.294 26.516 27.740 0.117 0.000 1.905 100 C HN 0.753 nan 8.230 nan 0.000 0.519 101 K N -0.741 119.732 120.400 0.123 0.000 2.482 101 K HA 0.532 4.851 4.320 -0.001 0.000 0.257 101 K C 0.325 176.982 176.600 0.094 0.000 0.969 101 K CA -0.024 56.328 56.287 0.107 0.000 0.842 101 K CB 1.247 33.783 32.500 0.060 0.000 1.359 101 K HN 0.112 nan 8.250 nan 0.000 0.441 102 G N 0.701 109.553 108.800 0.086 0.000 2.225 102 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.267 102 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.267 102 G C -0.031 174.905 174.900 0.061 0.000 1.024 102 G CA 0.807 45.945 45.100 0.063 0.000 0.784 102 G HN 1.041 nan 8.290 nan 0.000 0.507 103 S N -1.844 113.904 115.700 0.080 0.000 2.766 103 S HA 0.699 5.168 4.470 -0.001 0.000 0.307 103 S C 1.138 175.764 174.600 0.044 0.000 1.121 103 S CA -0.162 58.075 58.200 0.062 0.000 0.980 103 S CB 1.526 64.775 63.200 0.082 0.000 1.159 103 S HN 0.168 nan 8.310 nan 0.000 0.546 104 K N -0.562 119.853 120.400 0.026 0.000 2.365 104 K HA 0.055 4.374 4.320 -0.001 0.000 0.199 104 K C 1.571 178.170 176.600 -0.001 0.000 1.045 104 K CA 0.929 57.222 56.287 0.011 0.000 0.962 104 K CB -0.489 32.009 32.500 -0.003 0.000 0.759 104 K HN 0.557 nan 8.250 nan 0.000 0.469 105 C N -0.298 118.982 119.300 -0.035 0.000 2.541 105 C HA 0.091 4.551 4.460 -0.001 0.000 0.284 105 C C 0.823 175.675 174.990 -0.231 0.000 1.341 105 C CA -0.105 58.804 59.018 -0.183 0.000 1.732 105 C CB -0.343 27.183 27.740 -0.356 0.000 2.126 105 C HN 0.360 nan 8.230 nan 0.000 0.505 106 H N 0.944 120.053 119.070 0.065 0.000 2.589 106 H HA 0.346 4.902 4.556 -0.001 0.000 0.335 106 H C 0.143 175.501 175.328 0.051 0.000 1.019 106 H CA -0.156 55.929 56.048 0.063 0.000 1.213 106 H CB 1.430 31.238 29.762 0.077 0.000 1.472 106 H HN 0.378 nan 8.280 nan 0.000 0.508 107 S N 0.000 115.797 115.700 0.162 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 107 S CA 0.000 58.260 58.200 0.099 0.000 1.107 107 S CB 0.000 63.245 63.200 0.076 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517