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 1gru_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 N N 1.960 120.653 118.700 -0.011 0.000 2.483 2 N HA 0.889 5.629 4.740 -0.000 0.000 0.285 2 N C -0.564 174.937 175.510 -0.016 0.000 1.210 2 N CA -0.315 52.728 53.050 -0.013 0.000 0.931 2 N CB 1.622 40.103 38.487 -0.011 0.000 1.220 2 N HN 1.225 nan 8.380 nan 0.000 0.542 3 I N -2.410 118.149 120.570 -0.019 0.000 3.062 3 I HA 0.628 4.798 4.170 -0.000 0.000 0.318 3 I C 0.131 176.233 176.117 -0.026 0.000 1.026 3 I CA -0.918 60.367 61.300 -0.025 0.000 1.096 3 I CB 0.127 38.109 38.000 -0.031 0.000 1.348 3 I HN 0.660 nan 8.210 nan 0.000 0.543 4 R N 2.577 123.057 120.500 -0.032 0.000 2.569 4 R HA 0.541 4.881 4.340 -0.000 0.000 0.293 4 R C -2.783 173.487 176.300 -0.050 0.000 1.186 4 R CA -1.691 54.389 56.100 -0.033 0.000 0.956 4 R CB 0.544 30.828 30.300 -0.027 0.000 1.196 4 R HN 0.708 nan 8.270 nan 0.000 0.444 5 P HA -0.015 nan 4.420 nan 0.000 0.278 5 P C -0.715 176.518 177.300 -0.112 0.000 1.268 5 P CA -0.388 62.665 63.100 -0.079 0.000 0.813 5 P CB 0.660 32.323 31.700 -0.062 0.000 1.180 6 L N 1.480 122.591 121.223 -0.187 0.000 2.480 6 L HA 0.207 4.547 4.340 -0.000 0.000 0.253 6 L C -0.917 175.580 176.870 -0.621 0.000 1.324 6 L CA -0.320 54.305 54.840 -0.358 0.000 0.916 6 L CB -1.564 40.255 42.059 -0.401 0.000 1.160 6 L HN 0.812 nan 8.230 nan 0.000 0.503 7 H N 0.874 119.934 119.070 -0.016 0.000 3.094 7 H HA -0.206 4.350 4.556 -0.000 0.000 0.260 7 H C 0.670 175.989 175.328 -0.016 0.000 0.696 7 H CA 1.127 57.167 56.048 -0.013 0.000 0.807 7 H CB -0.994 28.762 29.762 -0.011 0.000 1.399 7 H HN 0.772 nan 8.280 nan 0.000 0.277 8 D N -0.278 120.204 120.400 0.136 0.000 2.466 8 D HA -0.257 4.383 4.640 -0.000 0.000 0.184 8 D C -0.016 176.297 176.300 0.022 0.000 1.519 8 D CA 1.770 55.821 54.000 0.085 0.000 1.769 8 D CB -0.526 40.355 40.800 0.134 0.000 1.391 8 D HN 0.840 nan 8.370 nan 0.000 0.515 9 R N 0.416 120.906 120.500 -0.017 0.000 2.401 9 R HA 0.435 4.775 4.340 -0.000 0.000 0.299 9 R C -0.491 175.779 176.300 -0.050 0.000 1.064 9 R CA -0.092 55.974 56.100 -0.056 0.000 1.000 9 R CB 0.889 31.128 30.300 -0.102 0.000 0.973 9 R HN 0.166 nan 8.270 nan 0.000 0.438 10 V N 5.850 125.732 119.914 -0.053 0.000 2.417 10 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 10 V C 0.682 176.735 176.094 -0.068 0.000 1.024 10 V CA -0.723 61.549 62.300 -0.047 0.000 0.861 10 V CB 1.969 33.773 31.823 -0.031 0.000 0.985 10 V HN 0.557 nan 8.190 nan 0.000 0.436 11 I N 5.877 126.413 120.570 -0.056 0.000 2.315 11 I HA 0.533 4.703 4.170 -0.000 0.000 0.291 11 I C 0.046 176.133 176.117 -0.050 0.000 1.006 11 I CA -0.260 61.002 61.300 -0.062 0.000 1.265 11 I CB 1.448 39.418 38.000 -0.050 0.000 1.387 11 I HN 0.590 nan 8.210 nan 0.000 0.475 12 V N 3.686 123.559 119.914 -0.069 0.000 3.156 12 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 12 V C -1.087 174.992 176.094 -0.026 0.000 1.208 12 V CA -0.962 61.315 62.300 -0.038 0.000 1.063 12 V CB 2.240 34.040 31.823 -0.039 0.000 1.098 12 V HN 0.805 nan 8.190 nan 0.000 0.452 13 K N 0.751 121.165 120.400 0.024 0.000 2.601 13 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 13 K C -0.479 176.178 176.600 0.095 0.000 0.966 13 K CA -0.727 55.583 56.287 0.038 0.000 0.827 13 K CB 2.522 35.038 32.500 0.026 0.000 1.178 13 K HN 0.863 nan 8.250 nan 0.000 0.437 14 R N 2.168 122.739 120.500 0.119 0.000 2.944 14 R HA 0.098 4.438 4.340 -0.000 0.000 0.279 14 R C -0.470 175.887 176.300 0.094 0.000 1.048 14 R CA 0.507 56.709 56.100 0.170 0.000 1.196 14 R CB 0.607 31.009 30.300 0.170 0.000 1.134 14 R HN 0.758 nan 8.270 nan 0.000 0.525 15 K N 0.312 120.754 120.400 0.070 0.000 2.158 15 K HA 0.217 4.537 4.320 -0.000 0.000 0.243 15 K C -0.854 175.761 176.600 0.023 0.000 1.079 15 K CA -0.932 55.376 56.287 0.036 0.000 0.920 15 K CB 0.477 32.989 32.500 0.019 0.000 1.400 15 K HN 0.457 nan 8.250 nan 0.000 0.561 16 E N 2.289 122.496 120.200 0.012 0.000 2.271 16 E HA 0.033 4.383 4.350 -0.000 0.000 0.255 16 E C -0.413 176.188 176.600 0.003 0.000 1.177 16 E CA 0.139 56.544 56.400 0.007 0.000 0.946 16 E CB -0.289 29.413 29.700 0.004 0.000 1.009 16 E HN 0.221 nan 8.360 nan 0.000 0.451 17 V N 3.782 123.701 119.914 0.008 0.000 2.644 17 V HA -0.151 3.969 4.120 -0.000 0.000 0.305 17 V C 1.059 177.153 176.094 0.000 0.000 1.053 17 V CA 0.376 62.679 62.300 0.005 0.000 1.186 17 V CB -0.410 31.420 31.823 0.011 0.000 0.895 17 V HN 0.750 nan 8.190 nan 0.000 0.490 18 E N 2.077 122.275 120.200 -0.005 0.000 2.024 18 E HA -0.206 4.144 4.350 -0.000 0.000 0.171 18 E C 0.318 176.915 176.600 -0.004 0.000 1.417 18 E CA 0.405 56.802 56.400 -0.006 0.000 0.650 18 E CB -0.884 28.814 29.700 -0.003 0.000 1.044 18 E HN 0.863 nan 8.360 nan 0.000 0.308 19 T N 1.976 116.527 114.554 -0.005 0.000 2.867 19 T HA 0.027 4.377 4.350 -0.000 0.000 0.297 19 T C 0.415 175.112 174.700 -0.004 0.000 0.989 19 T CA -0.172 61.925 62.100 -0.004 0.000 1.159 19 T CB 0.421 69.286 68.868 -0.005 0.000 0.928 19 T HN 0.064 nan 8.240 nan 0.000 0.538 20 K N 3.080 123.478 120.400 -0.003 0.000 2.307 20 K HA 0.213 4.533 4.320 -0.000 0.000 0.285 20 K C 0.976 177.574 176.600 -0.003 0.000 1.073 20 K CA -0.010 56.275 56.287 -0.003 0.000 0.996 20 K CB -0.005 32.494 32.500 -0.002 0.000 0.994 20 K HN 0.724 nan 8.250 nan 0.000 0.452 21 S N 0.287 115.984 115.700 -0.004 0.000 2.208 21 S HA 0.143 4.613 4.470 -0.000 0.000 0.234 21 S C 0.551 175.148 174.600 -0.005 0.000 0.907 21 S CA -0.180 58.017 58.200 -0.004 0.000 1.616 21 S CB -0.324 62.873 63.200 -0.005 0.000 1.218 21 S HN 0.434 nan 8.310 nan 0.000 0.588 22 A N 1.381 124.198 122.820 -0.006 0.000 2.448 22 A HA 0.611 4.931 4.320 -0.000 0.000 0.239 22 A C 1.675 179.255 177.584 -0.005 0.000 1.080 22 A CA 0.632 52.665 52.037 -0.007 0.000 0.779 22 A CB -1.039 17.956 19.000 -0.008 0.000 1.026 22 A HN 1.994 nan 8.150 nan 0.000 0.499 23 G N -0.699 108.097 108.800 -0.005 0.000 2.162 23 G HA2 0.122 4.082 3.960 -0.000 0.000 0.260 23 G HA3 0.122 4.082 3.960 -0.000 0.000 0.260 23 G C 1.665 176.563 174.900 -0.004 0.000 0.976 23 G CA 1.073 46.170 45.100 -0.004 0.000 0.655 23 G HN 2.974 nan 8.290 nan 0.000 0.533 24 G N -0.092 108.705 108.800 -0.004 0.000 2.866 24 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.274 24 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.274 24 G C 1.161 176.059 174.900 -0.003 0.000 1.413 24 G CA 0.683 45.781 45.100 -0.004 0.000 0.997 24 G HN 1.145 nan 8.290 nan 0.000 0.559 25 I N 2.181 122.749 120.570 -0.003 0.000 2.394 25 I HA -0.015 4.155 4.170 -0.000 0.000 0.251 25 I C 1.472 177.587 176.117 -0.002 0.000 1.136 25 I CA 0.495 61.794 61.300 -0.002 0.000 1.425 25 I CB -0.547 37.452 38.000 -0.002 0.000 1.079 25 I HN 0.198 nan 8.210 nan 0.000 0.425 26 V N 3.715 123.628 119.914 -0.002 0.000 2.583 26 V HA -0.167 3.953 4.120 -0.000 0.000 0.302 26 V C 0.440 176.533 176.094 -0.002 0.000 1.033 26 V CA 0.447 62.746 62.300 -0.002 0.000 1.194 26 V CB 0.199 32.020 31.823 -0.003 0.000 0.879 26 V HN 0.278 nan 8.190 nan 0.000 0.482 27 L N 5.962 127.184 121.223 -0.002 0.000 2.389 27 L HA 0.236 4.576 4.340 -0.000 0.000 0.265 27 L C 0.973 177.842 176.870 -0.002 0.000 1.167 27 L CA -0.099 54.740 54.840 -0.002 0.000 1.045 27 L CB 0.567 42.625 42.059 -0.001 0.000 1.351 27 L HN 0.845 nan 8.230 nan 0.000 0.419 28 T N 3.140 117.693 114.554 -0.002 0.000 2.765 28 T HA 0.181 4.531 4.350 -0.000 0.000 0.284 28 T C 0.853 175.552 174.700 -0.001 0.000 0.946 28 T CA 0.049 62.148 62.100 -0.002 0.000 1.185 28 T CB -0.043 68.823 68.868 -0.003 0.000 0.887 28 T HN 0.730 nan 8.240 nan 0.000 0.532 29 G N 3.754 112.553 108.800 -0.001 0.000 2.544 29 G HA2 0.276 4.236 3.960 -0.000 0.000 0.242 29 G HA3 0.276 4.236 3.960 -0.000 0.000 0.242 29 G C 0.223 175.124 174.900 0.000 0.000 1.247 29 G CA -0.649 44.451 45.100 0.000 0.000 0.840 29 G HN 0.809 nan 8.290 nan 0.000 0.578 30 S N 0.602 116.303 115.700 0.001 0.000 2.560 30 S HA 0.264 4.734 4.470 -0.000 0.000 0.323 30 S C 1.263 175.864 174.600 0.002 0.000 1.191 30 S CA -0.044 58.157 58.200 0.002 0.000 1.231 30 S CB -0.441 62.762 63.200 0.004 0.000 1.224 30 S HN 0.982 nan 8.310 nan 0.000 0.545 31 A N 4.599 127.420 122.820 0.002 0.000 2.728 31 A HA 0.568 4.888 4.320 -0.000 0.000 0.258 31 A C 1.302 178.888 177.584 0.003 0.000 1.454 31 A CA 0.281 52.319 52.037 0.002 0.000 1.146 31 A CB -1.463 17.537 19.000 0.001 0.000 0.985 31 A HN 2.079 nan 8.150 nan 0.000 0.603 32 A N -2.398 120.425 122.820 0.005 0.000 2.930 32 A HA 0.122 4.442 4.320 -0.000 0.000 0.273 32 A C 0.681 178.270 177.584 0.008 0.000 1.435 32 A CA 1.020 53.061 52.037 0.007 0.000 0.780 32 A CB -2.000 17.004 19.000 0.007 0.000 1.034 32 A HN 2.272 nan 8.150 nan 0.000 0.562 33 A N -1.190 121.634 122.820 0.007 0.000 2.344 33 A HA 0.924 5.244 4.320 -0.000 0.000 0.307 33 A C 0.003 177.593 177.584 0.010 0.000 1.151 33 A CA 0.120 52.162 52.037 0.007 0.000 0.842 33 A CB 1.031 20.032 19.000 0.001 0.000 1.350 33 A HN 0.949 nan 8.150 nan 0.000 0.459 34 K N -0.661 119.746 120.400 0.011 0.000 2.349 34 K HA 0.675 4.995 4.320 -0.000 0.000 0.243 34 K C -0.265 176.337 176.600 0.004 0.000 1.058 34 K CA -0.347 55.951 56.287 0.018 0.000 0.871 34 K CB 1.867 34.389 32.500 0.037 0.000 1.337 34 K HN 0.716 nan 8.250 nan 0.000 0.469 35 S N -1.116 114.591 115.700 0.012 0.000 2.565 35 S HA 0.365 4.835 4.470 -0.000 0.000 0.290 35 S C 0.391 174.948 174.600 -0.073 0.000 1.150 35 S CA 0.014 58.201 58.200 -0.022 0.000 1.058 35 S CB 0.667 63.866 63.200 -0.001 0.000 1.032 35 S HN 0.677 nan 8.310 nan 0.000 0.510 36 T N 1.489 115.912 114.554 -0.218 0.000 2.971 36 T HA 0.387 4.737 4.350 -0.000 0.000 0.252 36 T C 0.493 174.682 174.700 -0.850 0.000 1.022 36 T CA -0.282 61.464 62.100 -0.590 0.000 0.980 36 T CB 0.059 68.650 68.868 -0.463 0.000 1.044 36 T HN 0.432 nan 8.240 nan 0.000 0.501 37 R N 1.181 121.469 120.500 -0.354 0.000 2.531 37 R HA 0.780 5.120 4.340 -0.000 0.000 0.273 37 R C 0.551 176.850 176.300 -0.001 0.000 1.070 37 R CA 0.424 56.403 56.100 -0.202 0.000 1.112 37 R CB 0.942 31.185 30.300 -0.095 0.000 1.049 37 R HN 0.497 nan 8.270 nan 0.000 0.508 38 G N -0.387 108.476 108.800 0.105 0.000 2.649 38 G HA2 0.389 4.349 3.960 -0.000 0.000 0.290 38 G HA3 0.389 4.349 3.960 -0.000 0.000 0.290 38 G C -1.642 173.329 174.900 0.120 0.000 1.426 38 G CA -0.566 44.651 45.100 0.194 0.000 0.794 38 G HN 0.450 nan 8.290 nan 0.000 0.483 39 E N 0.250 120.505 120.200 0.091 0.000 2.165 39 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 39 E C -0.322 176.305 176.600 0.044 0.000 0.889 39 E CA -0.613 55.820 56.400 0.056 0.000 0.756 39 E CB 1.936 31.658 29.700 0.037 0.000 1.131 39 E HN 0.276 nan 8.360 nan 0.000 0.411 40 V N 6.288 126.225 119.914 0.039 0.000 2.673 40 V HA -0.055 4.065 4.120 -0.000 0.000 0.303 40 V C 1.107 177.208 176.094 0.012 0.000 1.046 40 V CA 0.747 63.060 62.300 0.023 0.000 1.126 40 V CB 0.631 32.467 31.823 0.022 0.000 0.934 40 V HN 0.803 nan 8.190 nan 0.000 0.487 41 L N 3.260 124.483 121.223 0.001 0.000 2.586 41 L HA 0.552 4.892 4.340 -0.000 0.000 0.204 41 L C 0.833 177.699 176.870 -0.007 0.000 1.053 41 L CA 0.662 55.500 54.840 -0.003 0.000 0.856 41 L CB 0.093 42.148 42.059 -0.008 0.000 1.192 41 L HN 0.697 nan 8.230 nan 0.000 0.484 42 A N 0.055 122.867 122.820 -0.013 0.000 2.469 42 A HA 0.763 5.083 4.320 -0.000 0.000 0.299 42 A C -1.262 176.314 177.584 -0.014 0.000 1.098 42 A CA -0.388 51.640 52.037 -0.015 0.000 0.737 42 A CB 2.147 21.133 19.000 -0.023 0.000 1.312 42 A HN -0.147 nan 8.150 nan 0.000 0.414 43 V N 1.161 121.069 119.914 -0.010 0.000 2.525 43 V HA 0.596 4.716 4.120 -0.000 0.000 0.299 43 V C 0.880 176.973 176.094 -0.002 0.000 1.034 43 V CA -0.210 62.087 62.300 -0.005 0.000 0.863 43 V CB 1.325 33.150 31.823 0.003 0.000 0.999 43 V HN 1.339 nan 8.190 nan 0.000 0.423 44 G N 3.003 111.801 108.800 -0.003 0.000 2.667 44 G HA2 0.145 4.105 3.960 -0.000 0.000 0.250 44 G HA3 0.145 4.105 3.960 -0.000 0.000 0.250 44 G C 0.832 175.757 174.900 0.042 0.000 1.212 44 G CA -0.275 44.830 45.100 0.008 0.000 0.874 44 G HN 0.677 nan 8.290 nan 0.000 0.561 45 N N 0.515 119.262 118.700 0.078 0.000 1.997 45 N HA -0.019 4.721 4.740 -0.000 0.000 0.198 45 N C 1.093 176.639 175.510 0.059 0.000 1.063 45 N CA 1.815 54.909 53.050 0.073 0.000 0.860 45 N CB -0.522 38.025 38.487 0.099 0.000 1.063 45 N HN 0.974 nan 8.380 nan 0.000 0.424 46 G N -0.890 107.959 108.800 0.082 0.000 2.361 46 G HA2 0.198 4.158 3.960 -0.000 0.000 0.299 46 G HA3 0.198 4.158 3.960 -0.000 0.000 0.299 46 G C -1.131 173.784 174.900 0.026 0.000 1.544 46 G CA -0.841 44.286 45.100 0.045 0.000 0.860 46 G HN 0.308 nan 8.290 nan 0.000 0.610 47 R N -0.282 120.227 120.500 0.015 0.000 2.802 47 R HA 0.178 4.518 4.340 -0.000 0.000 0.264 47 R C 0.337 176.590 176.300 -0.078 0.000 0.996 47 R CA 0.459 56.551 56.100 -0.014 0.000 1.123 47 R CB 0.045 30.343 30.300 -0.003 0.000 0.996 47 R HN 0.432 nan 8.270 nan 0.000 0.444 48 I N 3.599 124.092 120.570 -0.128 0.000 4.240 48 I HA 0.055 4.225 4.170 -0.000 0.000 0.331 48 I C 0.301 176.365 176.117 -0.089 0.000 1.381 48 I CA -0.376 60.835 61.300 -0.149 0.000 1.136 48 I CB 0.292 38.125 38.000 -0.278 0.000 1.137 48 I HN 0.470 nan 8.210 nan 0.000 0.411 49 L N 1.639 122.827 121.223 -0.058 0.000 2.473 49 L HA -0.115 4.225 4.340 -0.000 0.000 0.280 49 L C 1.367 178.220 176.870 -0.029 0.000 1.266 49 L CA 0.885 55.705 54.840 -0.034 0.000 0.824 49 L CB -0.039 42.009 42.059 -0.018 0.000 1.091 49 L HN 0.351 nan 8.230 nan 0.000 0.534 50 E N 0.966 121.154 120.200 -0.020 0.000 2.539 50 E HA -0.390 3.960 4.350 -0.000 0.000 0.253 50 E C 0.913 177.502 176.600 -0.019 0.000 1.145 50 E CA 0.706 57.096 56.400 -0.016 0.000 0.738 50 E CB -0.576 29.117 29.700 -0.012 0.000 1.308 50 E HN 0.855 nan 8.360 nan 0.000 0.409 51 N N -1.297 117.388 118.700 -0.025 0.000 3.409 51 N HA -0.284 4.456 4.740 -0.000 0.000 0.201 51 N C 0.505 175.999 175.510 -0.026 0.000 0.165 51 N CA 2.765 55.799 53.050 -0.027 0.000 2.936 51 N CB -1.625 36.851 38.487 -0.019 0.000 1.155 51 N HN 0.594 nan 8.380 nan 0.000 0.362 52 G N 0.987 109.775 108.800 -0.020 0.000 2.151 52 G HA2 0.283 4.243 3.960 -0.000 0.000 0.269 52 G HA3 0.283 4.243 3.960 -0.000 0.000 0.269 52 G C -0.133 174.755 174.900 -0.020 0.000 1.069 52 G CA 1.042 46.132 45.100 -0.017 0.000 1.080 52 G HN 0.846 nan 8.290 nan 0.000 0.405 53 E N -0.161 120.027 120.200 -0.021 0.000 9.216 53 E HA -0.208 4.142 4.350 -0.000 0.000 0.459 53 E C -0.344 176.237 176.600 -0.032 0.000 1.406 53 E CA 1.031 57.418 56.400 -0.023 0.000 2.442 53 E CB -0.594 29.096 29.700 -0.016 0.000 1.033 53 E HN 0.679 nan 8.360 nan 0.000 0.376 54 V N 1.596 121.491 119.914 -0.031 0.000 2.380 54 V HA 0.201 4.321 4.120 -0.000 0.000 0.272 54 V C -0.226 175.854 176.094 -0.024 0.000 1.011 54 V CA -0.825 61.450 62.300 -0.042 0.000 0.826 54 V CB 0.998 32.788 31.823 -0.055 0.000 1.040 54 V HN 0.558 nan 8.190 nan 0.000 0.441 55 K N 4.844 125.233 120.400 -0.019 0.000 2.472 55 K HA 0.184 4.504 4.320 -0.000 0.000 0.280 55 K C -2.431 174.169 176.600 -0.000 0.000 1.028 55 K CA -0.764 55.518 56.287 -0.008 0.000 1.045 55 K CB 0.609 33.106 32.500 -0.006 0.000 0.902 55 K HN 0.320 nan 8.250 nan 0.000 0.478 56 P HA 0.083 nan 4.420 nan 0.000 0.272 56 P C -0.249 177.059 177.300 0.013 0.000 1.254 56 P CA -0.346 62.760 63.100 0.010 0.000 0.795 56 P CB 0.625 32.330 31.700 0.008 0.000 1.022 57 L N 0.847 122.080 121.223 0.016 0.000 2.309 57 L HA 0.241 4.581 4.340 -0.000 0.000 0.282 57 L C 0.840 177.719 176.870 0.014 0.000 1.036 57 L CA -0.338 54.512 54.840 0.016 0.000 0.806 57 L CB 0.617 42.687 42.059 0.018 0.000 1.220 57 L HN 0.204 nan 8.230 nan 0.000 0.429 58 D N 0.950 121.359 120.400 0.015 0.000 2.338 58 D HA 0.015 4.655 4.640 -0.000 0.000 0.239 58 D C -0.012 176.298 176.300 0.016 0.000 1.095 58 D CA 0.486 54.494 54.000 0.014 0.000 0.888 58 D CB 0.063 40.871 40.800 0.015 0.000 0.899 58 D HN 0.220 nan 8.370 nan 0.000 0.525 59 V N -1.446 118.477 119.914 0.016 0.000 2.483 59 V HA 0.394 4.514 4.120 -0.000 0.000 0.297 59 V C -0.248 175.855 176.094 0.014 0.000 1.027 59 V CA -1.347 60.964 62.300 0.017 0.000 0.855 59 V CB 1.644 33.480 31.823 0.022 0.000 0.995 59 V HN -0.020 nan 8.190 nan 0.000 0.424 60 K N 3.382 123.790 120.400 0.013 0.000 2.185 60 K HA 0.627 4.947 4.320 -0.000 0.000 0.271 60 K C -0.406 176.200 176.600 0.011 0.000 1.013 60 K CA -0.706 55.587 56.287 0.011 0.000 0.943 60 K CB 1.766 34.272 32.500 0.009 0.000 0.998 60 K HN 0.505 nan 8.250 nan 0.000 0.468 61 V N 2.800 122.719 119.914 0.008 0.000 2.486 61 V HA 0.082 4.202 4.120 -0.000 0.000 0.290 61 V C 1.384 177.483 176.094 0.009 0.000 0.991 61 V CA 1.697 64.001 62.300 0.007 0.000 1.142 61 V CB -0.458 31.367 31.823 0.004 0.000 0.926 61 V HN 1.192 nan 8.190 nan 0.000 0.472 62 G N 3.565 112.372 108.800 0.012 0.000 2.480 62 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.193 62 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.193 62 G C -0.053 174.858 174.900 0.017 0.000 1.004 62 G CA -0.201 44.907 45.100 0.013 0.000 0.696 62 G HN 0.615 nan 8.290 nan 0.000 0.478 63 D N 0.936 121.347 120.400 0.019 0.000 2.563 63 D HA 0.139 4.779 4.640 -0.000 0.000 0.229 63 D C 0.779 177.096 176.300 0.029 0.000 1.159 63 D CA 0.741 54.754 54.000 0.022 0.000 0.869 63 D CB 0.840 41.655 40.800 0.025 0.000 1.203 63 D HN 0.384 nan 8.370 nan 0.000 0.478 64 I N 1.853 122.438 120.570 0.025 0.000 2.315 64 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 64 I C 0.568 176.702 176.117 0.029 0.000 1.006 64 I CA -0.571 60.744 61.300 0.026 0.000 1.265 64 I CB 1.150 39.159 38.000 0.014 0.000 1.387 64 I HN 0.105 nan 8.210 nan 0.000 0.475 65 V N 4.617 124.558 119.914 0.045 0.000 3.156 65 V HA 0.654 4.774 4.120 -0.000 0.000 0.310 65 V C -0.764 175.334 176.094 0.007 0.000 1.234 65 V CA -0.871 61.456 62.300 0.045 0.000 1.065 65 V CB 2.496 34.371 31.823 0.088 0.000 1.088 65 V HN 0.509 nan 8.190 nan 0.000 0.451 66 I N 2.081 122.638 120.570 -0.021 0.000 2.498 66 I HA 0.712 4.882 4.170 -0.000 0.000 0.290 66 I C -0.883 175.187 176.117 -0.078 0.000 1.032 66 I CA -0.328 60.876 61.300 -0.160 0.000 1.073 66 I CB 1.782 39.703 38.000 -0.130 0.000 1.251 66 I HN 0.833 nan 8.210 nan 0.000 0.426 67 F N 3.559 123.510 119.950 0.003 0.000 2.664 67 F HA 0.544 5.071 4.527 0.000 0.000 0.329 67 F C -0.635 175.169 175.800 0.006 0.000 1.090 67 F CA -1.308 56.694 58.000 0.003 0.000 0.978 67 F CB 0.987 39.988 39.000 0.001 0.000 1.378 67 F HN 0.291 nan 8.300 nan 0.000 0.495 68 N N 1.746 120.672 118.700 0.376 0.000 2.527 68 N HA 0.033 4.773 4.740 -0.000 0.000 0.236 68 N C -0.960 174.768 175.510 0.363 0.000 0.999 68 N CA -0.089 53.115 53.050 0.256 0.000 0.935 68 N CB 0.378 38.947 38.487 0.138 0.000 1.132 68 N HN 0.798 nan 8.380 nan 0.000 0.511 69 D N 3.231 123.900 120.400 0.449 0.000 2.542 69 D HA 0.068 4.708 4.640 -0.000 0.000 0.242 69 D C 0.458 176.853 176.300 0.158 0.000 1.207 69 D CA 0.157 54.347 54.000 0.316 0.000 1.172 69 D CB -0.240 40.778 40.800 0.363 0.000 1.126 69 D HN 0.676 nan 8.370 nan 0.000 0.500 70 G N 1.508 110.378 108.800 0.117 0.000 2.574 70 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.248 70 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.248 70 G C 0.569 175.546 174.900 0.129 0.000 1.422 70 G CA -0.347 44.822 45.100 0.115 0.000 1.051 70 G HN 0.406 nan 8.290 nan 0.000 0.560 71 Y N 0.863 121.170 120.300 0.011 0.000 2.109 71 Y HA -0.013 4.537 4.550 -0.000 0.000 0.285 71 Y C 2.774 178.668 175.900 -0.011 0.000 1.131 71 Y CA 2.105 60.205 58.100 0.001 0.000 1.121 71 Y CB -0.817 37.645 38.460 0.003 0.000 0.987 71 Y HN 0.394 nan 8.280 nan 0.000 0.495 72 G N 0.448 109.157 108.800 -0.152 0.000 2.581 72 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.223 72 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.223 72 G C 0.511 175.260 174.900 -0.251 0.000 1.094 72 G CA 1.057 46.004 45.100 -0.256 0.000 0.736 72 G HN 0.233 nan 8.290 nan 0.000 0.588 73 V N 1.252 121.054 119.914 -0.187 0.000 2.614 73 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 73 V C 0.066 176.049 176.094 -0.184 0.000 1.049 73 V CA -0.105 62.082 62.300 -0.189 0.000 1.038 73 V CB 1.289 33.006 31.823 -0.176 0.000 0.980 73 V HN 0.164 nan 8.190 nan 0.000 0.481 74 K N 2.325 122.622 120.400 -0.171 0.000 2.378 74 K HA 0.745 5.065 4.320 -0.000 0.000 0.244 74 K C -0.572 175.964 176.600 -0.106 0.000 1.039 74 K CA -0.715 55.491 56.287 -0.135 0.000 0.863 74 K CB 2.036 34.452 32.500 -0.139 0.000 1.326 74 K HN 0.595 nan 8.250 nan 0.000 0.460 75 S N 0.026 115.680 115.700 -0.075 0.000 2.570 75 S HA 0.644 5.114 4.470 -0.000 0.000 0.286 75 S C -1.347 173.225 174.600 -0.047 0.000 1.099 75 S CA -0.495 57.670 58.200 -0.057 0.000 0.913 75 S CB 1.193 64.371 63.200 -0.037 0.000 1.085 75 S HN 0.430 nan 8.310 nan 0.000 0.480 76 E N 1.040 121.215 120.200 -0.041 0.000 2.454 76 E HA 0.431 4.782 4.350 -0.000 0.000 0.279 76 E C -1.705 174.880 176.600 -0.025 0.000 1.029 76 E CA -0.754 55.627 56.400 -0.033 0.000 0.831 76 E CB 1.773 31.450 29.700 -0.039 0.000 1.405 76 E HN 0.433 nan 8.360 nan 0.000 0.463 77 K N 1.231 121.619 120.400 -0.021 0.000 2.507 77 K HA 0.458 4.778 4.320 -0.000 0.000 0.253 77 K C -1.348 175.242 176.600 -0.015 0.000 0.969 77 K CA -0.346 55.932 56.287 -0.015 0.000 0.908 77 K CB 0.283 32.776 32.500 -0.011 0.000 1.127 77 K HN 0.232 nan 8.250 nan 0.000 0.437 78 I N 3.955 124.516 120.570 -0.015 0.000 2.355 78 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 78 I C -0.177 175.934 176.117 -0.010 0.000 0.999 78 I CA -0.059 61.233 61.300 -0.014 0.000 1.163 78 I CB 1.594 39.584 38.000 -0.017 0.000 1.316 78 I HN 0.735 nan 8.210 nan 0.000 0.454 79 D N 4.485 124.880 120.400 -0.009 0.000 3.012 79 D HA -0.265 4.375 4.640 -0.000 0.000 0.222 79 D C 0.278 176.575 176.300 -0.005 0.000 1.167 79 D CA 0.896 54.892 54.000 -0.007 0.000 0.854 79 D CB -0.805 39.991 40.800 -0.006 0.000 1.107 79 D HN 0.898 nan 8.370 nan 0.000 0.421 80 N N 0.043 118.739 118.700 -0.006 0.000 2.862 80 N HA -0.193 4.547 4.740 -0.000 0.000 0.246 80 N C -1.070 174.438 175.510 -0.004 0.000 1.111 80 N CA 1.237 54.284 53.050 -0.005 0.000 0.688 80 N CB -0.523 37.962 38.487 -0.003 0.000 1.018 80 N HN 0.423 nan 8.380 nan 0.000 0.556 81 E N 0.183 120.379 120.200 -0.005 0.000 2.317 81 E HA 0.412 4.762 4.350 -0.000 0.000 0.270 81 E C -0.717 175.879 176.600 -0.006 0.000 0.885 81 E CA -0.644 55.754 56.400 -0.004 0.000 0.760 81 E CB 0.932 30.630 29.700 -0.003 0.000 1.227 81 E HN 0.068 nan 8.360 nan 0.000 0.434 82 E N 1.118 121.317 120.200 -0.003 0.000 2.290 82 E HA 0.331 4.681 4.350 -0.000 0.000 0.277 82 E C -0.491 176.103 176.600 -0.010 0.000 1.035 82 E CA -0.274 56.123 56.400 -0.006 0.000 0.873 82 E CB 1.010 30.711 29.700 0.002 0.000 1.029 82 E HN 0.353 nan 8.360 nan 0.000 0.419 83 V N 0.376 120.276 119.914 -0.023 0.000 2.925 83 V HA 0.596 4.716 4.120 -0.000 0.000 0.311 83 V C -0.775 175.282 176.094 -0.061 0.000 1.104 83 V CA -1.159 61.120 62.300 -0.035 0.000 0.954 83 V CB 1.693 33.495 31.823 -0.035 0.000 1.022 83 V HN 0.308 nan 8.190 nan 0.000 0.427 84 L N 3.701 124.870 121.223 -0.090 0.000 2.330 84 L HA 0.718 5.058 4.340 -0.000 0.000 0.271 84 L C -0.358 176.417 176.870 -0.158 0.000 1.013 84 L CA -0.526 54.225 54.840 -0.148 0.000 0.816 84 L CB 1.767 43.681 42.059 -0.241 0.000 1.287 84 L HN 0.616 nan 8.230 nan 0.000 0.435 85 I N 4.043 124.512 120.570 -0.169 0.000 2.497 85 I HA 0.488 4.658 4.170 -0.000 0.000 0.284 85 I C -0.478 175.539 176.117 -0.168 0.000 1.060 85 I CA -0.353 60.857 61.300 -0.150 0.000 1.071 85 I CB 1.448 39.376 38.000 -0.120 0.000 1.216 85 I HN 0.588 nan 8.210 nan 0.000 0.442 86 M N 3.763 123.266 119.600 -0.162 0.000 2.846 86 M HA 0.660 5.140 4.480 -0.000 0.000 0.282 86 M C -0.596 175.650 176.300 -0.090 0.000 1.266 86 M CA -0.657 54.558 55.300 -0.141 0.000 0.766 86 M CB 1.538 34.035 32.600 -0.171 0.000 1.739 86 M HN 0.404 nan 8.290 nan 0.000 0.442 87 S N -0.888 114.776 115.700 -0.060 0.000 2.687 87 S HA 0.322 4.792 4.470 -0.000 0.000 0.283 87 S C 0.706 175.299 174.600 -0.012 0.000 1.170 87 S CA -0.055 58.129 58.200 -0.026 0.000 1.008 87 S CB 1.778 64.973 63.200 -0.009 0.000 1.026 87 S HN 0.848 nan 8.310 nan 0.000 0.541 88 E N 1.311 121.513 120.200 0.004 0.000 2.219 88 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 88 E C 1.592 178.207 176.600 0.024 0.000 0.998 88 E CA 1.529 57.939 56.400 0.016 0.000 0.818 88 E CB -0.382 29.330 29.700 0.020 0.000 0.741 88 E HN 0.728 nan 8.360 nan 0.000 0.477 89 S N 1.427 117.139 115.700 0.020 0.000 2.404 89 S HA -0.253 4.217 4.470 -0.000 0.000 0.230 89 S C 1.455 176.078 174.600 0.039 0.000 1.046 89 S CA 1.782 59.997 58.200 0.026 0.000 1.135 89 S CB -0.682 62.531 63.200 0.021 0.000 1.056 89 S HN 0.417 nan 8.310 nan 0.000 0.426 90 D N 1.299 121.721 120.400 0.038 0.000 2.228 90 D HA -0.022 4.618 4.640 -0.000 0.000 0.203 90 D C 0.626 176.998 176.300 0.119 0.000 0.988 90 D CA 0.582 54.624 54.000 0.069 0.000 0.864 90 D CB -0.534 40.289 40.800 0.038 0.000 0.928 90 D HN 0.419 nan 8.370 nan 0.000 0.469 91 I N 1.295 121.925 120.570 0.100 0.000 2.533 91 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 91 I C 1.459 177.628 176.117 0.087 0.000 1.109 91 I CA -0.159 61.218 61.300 0.127 0.000 1.412 91 I CB 1.018 39.076 38.000 0.095 0.000 1.396 91 I HN -0.147 nan 8.210 nan 0.000 0.543 92 L N 5.901 127.173 121.223 0.081 0.000 2.349 92 L HA 0.417 4.757 4.340 -0.000 0.000 0.200 92 L C 0.870 177.757 176.870 0.029 0.000 1.064 92 L CA 0.339 55.206 54.840 0.045 0.000 0.821 92 L CB -0.150 41.926 42.059 0.030 0.000 1.027 92 L HN 0.749 nan 8.230 nan 0.000 0.476 93 A N -0.378 122.457 122.820 0.024 0.000 2.568 93 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 93 A C -1.528 176.065 177.584 0.016 0.000 1.159 93 A CA -0.427 51.619 52.037 0.014 0.000 0.679 93 A CB 1.457 20.458 19.000 0.001 0.000 1.285 93 A HN 0.003 nan 8.150 nan 0.000 0.428 94 I N 0.950 121.526 120.570 0.011 0.000 2.447 94 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 94 I C -0.784 175.335 176.117 0.004 0.000 1.023 94 I CA -0.948 60.360 61.300 0.012 0.000 1.083 94 I CB 1.986 39.996 38.000 0.016 0.000 1.245 94 I HN 0.342 nan 8.210 nan 0.000 0.434 95 V N 6.710 126.625 119.914 0.000 0.000 2.508 95 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 95 V C 0.376 176.470 176.094 0.000 0.000 1.041 95 V CA 0.119 62.417 62.300 -0.004 0.000 1.016 95 V CB 0.616 32.433 31.823 -0.010 0.000 0.984 95 V HN 0.800 nan 8.190 nan 0.000 0.478 96 E N 2.928 123.128 120.200 -0.001 0.000 2.957 96 E HA 0.756 5.106 4.350 -0.000 0.000 0.169 96 E C 0.491 177.091 176.600 -0.000 0.000 0.757 96 E CA -0.554 55.846 56.400 0.001 0.000 1.082 96 E CB 0.608 30.309 29.700 0.002 0.000 1.896 96 E HN 0.817 nan 8.360 nan 0.000 0.365 97 A N 0.000 122.820 122.820 0.000 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 97 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486