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 2dwl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILL 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 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 P HA 0.066 nan 4.420 nan 0.000 0.196 2 P C -0.541 176.713 177.300 -0.078 0.000 1.105 2 P CA 0.249 63.323 63.100 -0.042 0.000 0.866 2 P CB -0.373 31.310 31.700 -0.027 0.000 0.706 3 V N -1.221 118.627 119.914 -0.110 0.000 2.450 3 V HA 0.506 4.626 4.120 0.000 0.000 0.281 3 V C 0.050 175.914 176.094 -0.383 0.000 1.019 3 V CA -1.122 61.057 62.300 -0.201 0.000 1.062 3 V CB -0.629 31.085 31.823 -0.183 0.000 0.979 3 V HN 0.367 nan 8.190 nan 0.000 0.477 4 A N 5.875 128.533 122.820 -0.269 0.000 2.260 4 A HA 0.517 4.837 4.320 0.000 0.000 0.312 4 A C 0.136 177.580 177.584 -0.234 0.000 1.321 4 A CA -0.599 51.290 52.037 -0.246 0.000 0.928 4 A CB -0.115 18.824 19.000 -0.102 0.000 1.158 4 A HN 0.966 nan 8.150 nan 0.000 0.542 5 H N 2.486 121.567 119.070 0.019 0.000 2.864 5 H HA 0.332 4.888 4.556 0.000 0.000 0.281 5 H C -0.422 174.919 175.328 0.020 0.000 1.093 5 H CA -0.075 55.987 56.048 0.024 0.000 1.453 5 H CB 0.619 30.398 29.762 0.029 0.000 1.462 5 H HN 0.300 nan 8.280 nan 0.000 0.480 6 V N 2.165 122.144 119.914 0.107 0.000 2.769 6 V HA 0.540 4.660 4.120 0.000 0.000 0.312 6 V C 0.244 176.376 176.094 0.064 0.000 1.058 6 V CA -0.935 61.406 62.300 0.069 0.000 0.952 6 V CB 1.937 33.780 31.823 0.033 0.000 1.019 6 V HN 0.922 nan 8.190 nan 0.000 0.445 7 A N 4.871 127.720 122.820 0.049 0.000 2.305 7 A HA 0.910 5.230 4.320 0.000 0.000 0.322 7 A C -1.021 176.577 177.584 0.024 0.000 1.187 7 A CA -0.339 51.721 52.037 0.039 0.000 0.825 7 A CB 0.424 19.446 19.000 0.037 0.000 1.164 7 A HN 0.707 nan 8.150 nan 0.000 0.498 8 L N 2.148 123.382 121.223 0.018 0.000 2.409 8 L HA 0.493 4.833 4.340 0.000 0.000 0.262 8 L C -2.390 174.481 176.870 0.002 0.000 0.992 8 L CA -1.564 53.280 54.840 0.007 0.000 0.817 8 L CB 2.150 44.209 42.059 0.001 0.000 1.350 8 L HN 0.427 nan 8.230 nan 0.000 0.411 9 P HA 0.188 nan 4.420 nan 0.000 0.225 9 P C -0.032 177.258 177.300 -0.017 0.000 1.813 9 P CA -0.137 62.959 63.100 -0.006 0.000 1.013 9 P CB 0.233 31.930 31.700 -0.005 0.000 1.961 10 V N 2.840 122.741 119.914 -0.022 0.000 3.388 10 V HA -0.045 4.075 4.120 0.000 0.000 0.301 10 V C -1.424 174.646 176.094 -0.040 0.000 1.160 10 V CA -0.726 61.553 62.300 -0.036 0.000 1.277 10 V CB -0.108 31.686 31.823 -0.050 0.000 1.018 10 V HN 0.390 nan 8.190 nan 0.000 0.504 11 P HA 0.050 nan 4.420 nan 0.000 0.269 11 P C 0.947 178.215 177.300 -0.053 0.000 1.217 11 P CA -0.078 62.994 63.100 -0.046 0.000 0.783 11 P CB 0.317 31.992 31.700 -0.042 0.000 0.898 12 L N 1.912 123.098 121.223 -0.061 0.000 2.013 12 L HA -0.149 4.191 4.340 0.000 0.000 0.239 12 L C -1.149 175.686 176.870 -0.058 0.000 1.100 12 L CA 1.985 56.781 54.840 -0.074 0.000 0.826 12 L CB -1.669 40.339 42.059 -0.085 0.000 0.921 12 L HN 0.431 nan 8.230 nan 0.000 0.445 13 P HA 0.132 nan 4.420 nan 0.000 0.274 13 P C -0.941 176.340 177.300 -0.033 0.000 1.470 13 P CA 0.121 63.204 63.100 -0.030 0.000 1.001 13 P CB 0.367 32.058 31.700 -0.016 0.000 1.332 14 R N 3.381 123.857 120.500 -0.041 0.000 2.291 14 R HA 0.242 4.582 4.340 0.000 0.000 0.333 14 R C -0.033 176.202 176.300 -0.109 0.000 1.082 14 R CA 0.318 56.357 56.100 -0.102 0.000 0.948 14 R CB -0.034 30.206 30.300 -0.099 0.000 1.009 14 R HN 0.443 nan 8.270 nan 0.000 0.460 15 T N 0.580 115.047 114.554 -0.143 0.000 2.930 15 T HA 0.561 4.912 4.350 0.000 0.000 0.290 15 T C -0.508 174.092 174.700 -0.166 0.000 1.052 15 T CA -0.729 61.358 62.100 -0.022 0.000 1.017 15 T CB 1.284 70.208 68.868 0.093 0.000 1.137 15 T HN 0.237 nan 8.240 nan 0.000 0.511 16 F N 0.880 120.908 119.950 0.130 0.000 2.467 16 F HA 0.419 4.946 4.527 0.000 0.000 0.336 16 F C 0.225 176.050 175.800 0.042 0.000 1.123 16 F CA -1.124 56.919 58.000 0.071 0.000 0.964 16 F CB 1.284 40.383 39.000 0.166 0.000 1.136 16 F HN 0.480 nan 8.300 nan 0.000 0.447 17 D N 2.648 123.063 120.400 0.026 0.000 2.345 17 D HA 0.226 4.866 4.640 0.000 0.000 0.247 17 D C -0.894 175.220 176.300 -0.310 0.000 1.108 17 D CA 0.424 54.398 54.000 -0.044 0.000 0.894 17 D CB 1.080 41.842 40.800 -0.065 0.000 1.203 17 D HN 0.425 nan 8.370 nan 0.000 0.430 18 Y N 0.003 120.355 120.300 0.086 0.000 2.513 18 Y HA 0.230 4.780 4.550 0.000 0.000 0.340 18 Y C -0.252 175.678 175.900 0.049 0.000 1.055 18 Y CA -1.249 56.890 58.100 0.065 0.000 1.020 18 Y CB 1.708 40.210 38.460 0.070 0.000 1.301 18 Y HN 0.190 nan 8.280 nan 0.000 0.453 19 L N 3.514 124.842 121.223 0.175 0.000 2.371 19 L HA 0.454 4.794 4.340 0.000 0.000 0.272 19 L C -1.125 175.808 176.870 0.106 0.000 1.124 19 L CA -0.024 54.880 54.840 0.108 0.000 0.816 19 L CB 0.462 42.564 42.059 0.072 0.000 1.129 19 L HN 0.620 nan 8.230 nan 0.000 0.448 20 L N 6.934 128.201 121.223 0.074 0.000 2.257 20 L HA 0.433 4.773 4.340 0.000 0.000 0.290 20 L C -1.863 175.033 176.870 0.043 0.000 1.044 20 L CA -1.768 53.106 54.840 0.057 0.000 0.810 20 L CB 1.104 43.191 42.059 0.047 0.000 1.193 20 L HN 0.641 nan 8.230 nan 0.000 0.425 21 P HA -0.049 nan 4.420 nan 0.000 0.271 21 P C -0.451 176.863 177.300 0.022 0.000 1.238 21 P CA -0.406 62.712 63.100 0.029 0.000 0.794 21 P CB 0.406 32.122 31.700 0.026 0.000 0.959 22 E N 0.777 120.988 120.200 0.018 0.000 2.414 22 E HA 0.061 4.411 4.350 0.000 0.000 0.263 22 E C 1.050 177.657 176.600 0.012 0.000 1.000 22 E CA 1.073 57.482 56.400 0.015 0.000 0.914 22 E CB -0.335 29.372 29.700 0.012 0.000 0.948 22 E HN 0.746 nan 8.360 nan 0.000 0.444 23 G N 4.010 112.816 108.800 0.011 0.000 2.184 23 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 23 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 23 G C 0.365 175.270 174.900 0.009 0.000 0.975 23 G CA 0.618 45.723 45.100 0.009 0.000 0.642 23 G HN 0.552 nan 8.290 nan 0.000 0.536 24 M N 1.625 121.232 119.600 0.011 0.000 2.144 24 M HA 0.576 5.057 4.480 0.000 0.000 0.356 24 M C -0.026 176.281 176.300 0.011 0.000 1.217 24 M CA -0.003 55.304 55.300 0.011 0.000 1.087 24 M CB 1.299 33.909 32.600 0.016 0.000 1.609 24 M HN 0.144 nan 8.290 nan 0.000 0.467 25 T N 5.146 119.703 114.554 0.006 0.000 2.861 25 T HA 0.754 5.104 4.350 0.000 0.000 0.287 25 T C -1.420 173.279 174.700 -0.002 0.000 1.003 25 T CA -0.583 61.519 62.100 0.003 0.000 0.977 25 T CB 0.952 69.820 68.868 -0.001 0.000 0.996 25 T HN 0.666 nan 8.240 nan 0.000 0.448 26 V N 2.655 122.567 119.914 -0.004 0.000 3.012 26 V HA 0.835 4.955 4.120 0.000 0.000 0.307 26 V C -1.001 175.074 176.094 -0.030 0.000 1.166 26 V CA -1.255 61.036 62.300 -0.015 0.000 0.974 26 V CB 1.829 33.651 31.823 -0.003 0.000 1.040 26 V HN 1.063 nan 8.190 nan 0.000 0.428 27 K N 2.941 123.305 120.400 -0.060 0.000 2.313 27 K HA 0.951 5.271 4.320 0.000 0.000 0.235 27 K C 0.034 176.536 176.600 -0.164 0.000 1.035 27 K CA -0.430 55.800 56.287 -0.097 0.000 0.868 27 K CB 2.002 34.439 32.500 -0.104 0.000 1.232 27 K HN 1.413 nan 8.250 nan 0.000 0.459 28 A N 0.115 122.787 122.820 -0.246 0.000 2.548 28 A HA 0.393 4.713 4.320 0.000 0.000 0.247 28 A C 1.137 178.292 177.584 -0.716 0.000 1.067 28 A CA 0.832 52.596 52.037 -0.456 0.000 0.757 28 A CB -1.387 17.305 19.000 -0.512 0.000 0.996 28 A HN 1.239 nan 8.150 nan 0.000 0.504 29 G N 0.870 109.219 108.800 -0.752 0.000 2.159 29 G HA2 -0.191 3.769 3.960 0.000 0.000 0.227 29 G HA3 -0.191 3.769 3.960 0.000 0.000 0.227 29 G C 0.165 175.053 174.900 -0.019 0.000 0.986 29 G CA -0.020 44.791 45.100 -0.482 0.000 0.651 29 G HN 1.117 nan 8.290 nan 0.000 0.523 30 C N 1.317 120.578 119.300 -0.065 0.000 2.358 30 C HA 0.746 5.206 4.460 0.000 0.000 0.342 30 C C 1.048 176.062 174.990 0.041 0.000 1.234 30 C CA -0.953 58.057 59.018 -0.013 0.000 1.969 30 C CB 0.870 28.587 27.740 -0.038 0.000 2.346 30 C HN 0.502 nan 8.230 nan 0.000 0.525 31 R N 1.250 121.774 120.500 0.040 0.000 2.490 31 R HA 0.631 4.971 4.340 0.000 0.000 0.278 31 R C -0.470 175.861 176.300 0.051 0.000 1.069 31 R CA -0.172 55.970 56.100 0.070 0.000 1.080 31 R CB 1.022 31.357 30.300 0.059 0.000 1.030 31 R HN 0.715 nan 8.270 nan 0.000 0.491 32 V N -0.657 119.296 119.914 0.064 0.000 2.932 32 V HA 0.485 4.605 4.120 0.000 0.000 0.307 32 V C -0.807 175.293 176.094 0.010 0.000 1.147 32 V CA -1.212 61.105 62.300 0.029 0.000 0.951 32 V CB 2.059 33.897 31.823 0.026 0.000 1.031 32 V HN 0.790 nan 8.190 nan 0.000 0.426 33 R N 2.660 123.149 120.500 -0.019 0.000 2.221 33 R HA 0.775 5.115 4.340 0.000 0.000 0.327 33 R C -0.573 175.669 176.300 -0.097 0.000 1.033 33 R CA -0.055 56.018 56.100 -0.045 0.000 0.887 33 R CB 1.421 31.700 30.300 -0.035 0.000 1.057 33 R HN 1.273 nan 8.270 nan 0.000 0.455 34 V N 1.654 121.473 119.914 -0.157 0.000 3.141 34 V HA 0.737 4.857 4.120 0.000 0.000 0.312 34 V C -2.668 173.276 176.094 -0.250 0.000 1.157 34 V CA -2.586 59.526 62.300 -0.313 0.000 1.041 34 V CB 2.059 33.474 31.823 -0.680 0.000 1.071 34 V HN 0.715 nan 8.190 nan 0.000 0.441 35 P HA 0.419 nan 4.420 nan 0.000 0.277 35 P C -1.420 175.903 177.300 0.038 0.000 1.240 35 P CA 0.009 63.074 63.100 -0.058 0.000 0.798 35 P CB 1.037 32.750 31.700 0.021 0.000 0.979 36 F N 0.801 120.719 119.950 -0.054 0.000 2.651 36 F HA 0.475 5.002 4.527 0.000 0.000 0.329 36 F C 0.093 175.879 175.800 -0.023 0.000 1.186 36 F CA 0.612 58.586 58.000 -0.043 0.000 1.046 36 F CB 1.535 40.466 39.000 -0.114 0.000 1.296 36 F HN 0.827 nan 8.300 nan 0.000 0.497 37 G N 4.976 113.726 108.800 -0.083 0.000 2.829 37 G HA2 -0.286 3.674 3.960 0.000 0.000 0.628 37 G HA3 -0.286 3.674 3.960 0.000 0.000 0.628 37 G C 0.424 175.343 174.900 0.032 0.000 1.412 37 G CA -0.094 45.024 45.100 0.031 0.000 0.864 37 G HN 1.047 nan 8.290 nan 0.000 0.544 38 K N -0.239 120.179 120.400 0.030 0.000 2.442 38 K HA -0.136 4.185 4.320 0.000 0.000 0.200 38 K C 1.749 178.368 176.600 0.031 0.000 1.045 38 K CA 2.385 58.687 56.287 0.025 0.000 0.937 38 K CB -0.058 32.456 32.500 0.023 0.000 0.757 38 K HN 0.628 nan 8.250 nan 0.000 0.474 39 Q N -1.349 118.476 119.800 0.042 0.000 1.687 39 Q HA 0.034 4.374 4.340 0.000 0.000 0.173 39 Q C -0.651 175.370 176.000 0.035 0.000 0.704 39 Q CA -0.170 55.654 55.803 0.034 0.000 0.762 39 Q CB 0.672 29.425 28.738 0.024 0.000 1.202 39 Q HN 0.075 nan 8.270 nan 0.000 0.384 40 Q N 0.879 120.710 119.800 0.051 0.000 2.193 40 Q HA 0.361 4.702 4.340 0.000 0.000 0.246 40 Q C -0.810 175.214 176.000 0.039 0.000 0.959 40 Q CA 0.146 55.969 55.803 0.034 0.000 0.904 40 Q CB 1.386 30.134 28.738 0.017 0.000 1.238 40 Q HN 0.132 nan 8.270 nan 0.000 0.469 41 E N 0.904 121.103 120.200 -0.002 0.000 2.239 41 E HA 0.728 5.078 4.350 0.000 0.000 0.261 41 E C -0.706 175.858 176.600 -0.061 0.000 1.016 41 E CA -0.736 55.651 56.400 -0.022 0.000 0.882 41 E CB 1.764 31.444 29.700 -0.034 0.000 1.190 41 E HN 0.283 nan 8.360 nan 0.000 0.415 42 R N 0.152 120.603 120.500 -0.082 0.000 2.664 42 R HA 0.337 4.677 4.340 0.000 0.000 0.260 42 R C -1.136 175.103 176.300 -0.101 0.000 1.062 42 R CA -0.484 55.536 56.100 -0.134 0.000 0.902 42 R CB 1.357 31.513 30.300 -0.240 0.000 1.258 42 R HN 0.431 nan 8.270 nan 0.000 0.465 43 I N 1.724 122.237 120.570 -0.094 0.000 2.529 43 I HA 0.427 4.597 4.170 0.000 0.000 0.284 43 I C 0.884 177.058 176.117 0.096 0.000 1.082 43 I CA 0.188 61.490 61.300 0.003 0.000 1.406 43 I CB 1.226 39.248 38.000 0.036 0.000 1.405 43 I HN 0.706 nan 8.210 nan 0.000 0.548 44 G N 6.348 115.275 108.800 0.211 0.000 2.730 44 G HA2 0.786 4.747 3.960 0.000 0.000 0.289 44 G HA3 0.786 4.747 3.960 0.000 0.000 0.289 44 G C -1.075 174.022 174.900 0.328 0.000 1.341 44 G CA -0.624 44.712 45.100 0.393 0.000 0.932 44 G HN 0.471 nan 8.290 nan 0.000 0.481 45 I N 1.015 121.747 120.570 0.270 0.000 2.439 45 I HA 0.230 4.400 4.170 0.000 0.000 0.285 45 I C -0.283 175.943 176.117 0.182 0.000 1.021 45 I CA -0.898 60.497 61.300 0.157 0.000 1.091 45 I CB 2.055 40.073 38.000 0.029 0.000 1.242 45 I HN 0.042 nan 8.210 nan 0.000 0.439 46 V N 7.191 127.187 119.914 0.136 0.000 2.450 46 V HA -0.015 4.105 4.120 0.000 0.000 0.281 46 V C 1.185 177.353 176.094 0.124 0.000 1.019 46 V CA 0.118 62.488 62.300 0.116 0.000 1.062 46 V CB 1.148 33.001 31.823 0.051 0.000 0.979 46 V HN 0.636 nan 8.190 nan 0.000 0.477 47 V N 3.729 123.773 119.914 0.217 0.000 2.535 47 V HA 0.049 4.169 4.120 0.000 0.000 0.246 47 V C 0.940 177.180 176.094 0.243 0.000 1.045 47 V CA 1.561 64.074 62.300 0.355 0.000 1.058 47 V CB 0.239 32.223 31.823 0.269 0.000 0.689 47 V HN 1.021 nan 8.190 nan 0.000 0.461 48 S N -1.542 114.236 115.700 0.130 0.000 2.615 48 S HA 0.600 5.070 4.470 0.000 0.000 0.268 48 S C -1.472 173.162 174.600 0.057 0.000 1.146 48 S CA -0.640 57.608 58.200 0.080 0.000 0.818 48 S CB 2.112 65.371 63.200 0.098 0.000 1.111 48 S HN 0.001 nan 8.310 nan 0.000 0.465 49 V N 2.480 122.416 119.914 0.036 0.000 2.447 49 V HA 0.763 4.884 4.120 0.000 0.000 0.292 49 V C 0.338 176.450 176.094 0.031 0.000 1.021 49 V CA -0.055 62.266 62.300 0.034 0.000 0.850 49 V CB 0.627 32.461 31.823 0.018 0.000 1.005 49 V HN 1.191 nan 8.190 nan 0.000 0.426 50 S N 1.955 117.675 115.700 0.034 0.000 2.776 50 S HA 0.599 5.069 4.470 0.000 0.000 0.306 50 S C -0.260 174.353 174.600 0.022 0.000 1.114 50 S CA -0.687 57.528 58.200 0.026 0.000 0.973 50 S CB 2.330 65.545 63.200 0.025 0.000 1.250 50 S HN 0.572 nan 8.310 nan 0.000 0.549 51 D N 0.655 121.066 120.400 0.017 0.000 2.623 51 D HA 0.557 5.197 4.640 0.000 0.000 0.252 51 D C -0.510 175.797 176.300 0.011 0.000 1.294 51 D CA 0.171 54.179 54.000 0.014 0.000 0.824 51 D CB 0.897 41.704 40.800 0.012 0.000 1.070 51 D HN 0.713 nan 8.370 nan 0.000 0.487 52 A N 0.211 123.037 122.820 0.011 0.000 2.488 52 A HA 0.562 4.882 4.320 0.000 0.000 0.295 52 A C -0.892 176.694 177.584 0.002 0.000 1.045 52 A CA -0.569 51.471 52.037 0.005 0.000 0.703 52 A CB 1.982 20.984 19.000 0.003 0.000 1.271 52 A HN -0.055 nan 8.150 nan 0.000 0.400 53 S N 0.425 116.122 115.700 -0.004 0.000 2.513 53 S HA 0.395 4.865 4.470 0.000 0.000 0.299 53 S C 0.628 175.215 174.600 -0.020 0.000 1.087 53 S CA -0.242 57.950 58.200 -0.013 0.000 1.012 53 S CB 1.569 64.758 63.200 -0.018 0.000 1.044 53 S HN 0.785 nan 8.310 nan 0.000 0.485 54 E N 2.829 123.012 120.200 -0.029 0.000 2.510 54 E HA -0.010 4.340 4.350 0.000 0.000 0.202 54 E C -0.376 176.205 176.600 -0.032 0.000 1.072 54 E CA 0.578 56.960 56.400 -0.031 0.000 0.883 54 E CB 0.005 29.681 29.700 -0.039 0.000 0.818 54 E HN 0.541 nan 8.360 nan 0.000 0.548 55 L N -0.138 121.065 121.223 -0.033 0.000 2.409 55 L HA 0.406 4.746 4.340 0.000 0.000 0.255 55 L C -2.447 174.407 176.870 -0.026 0.000 1.027 55 L CA -2.287 52.534 54.840 -0.031 0.000 0.834 55 L CB 2.216 44.251 42.059 -0.041 0.000 1.426 55 L HN -0.220 nan 8.230 nan 0.000 0.411 56 P HA 0.034 nan 4.420 nan 0.000 0.263 56 P C 0.459 177.750 177.300 -0.014 0.000 1.175 56 P CA 0.112 63.204 63.100 -0.015 0.000 0.761 56 P CB 0.393 32.086 31.700 -0.012 0.000 0.794 57 L N 2.683 123.901 121.223 -0.007 0.000 2.651 57 L HA -0.130 4.211 4.340 0.000 0.000 0.236 57 L C 1.563 178.434 176.870 0.002 0.000 1.173 57 L CA 1.606 56.445 54.840 -0.001 0.000 0.843 57 L CB -0.795 41.266 42.059 0.004 0.000 0.964 57 L HN 0.488 nan 8.230 nan 0.000 0.454 58 N N -1.549 117.150 118.700 -0.002 0.000 2.382 58 N HA -0.013 4.727 4.740 0.000 0.000 0.200 58 N C 0.962 176.471 175.510 -0.001 0.000 1.122 58 N CA 0.010 53.061 53.050 0.002 0.000 0.870 58 N CB 0.542 39.031 38.487 0.002 0.000 1.176 58 N HN 0.162 nan 8.380 nan 0.000 0.474 59 E N 1.572 121.766 120.200 -0.010 0.000 2.411 59 E HA 0.138 4.489 4.350 0.000 0.000 0.204 59 E C -0.587 175.995 176.600 -0.031 0.000 1.059 59 E CA -0.262 56.129 56.400 -0.014 0.000 1.112 59 E CB 0.159 29.849 29.700 -0.016 0.000 1.168 59 E HN 0.324 nan 8.360 nan 0.000 0.445 60 L N -1.595 119.609 121.223 -0.031 0.000 2.322 60 L HA 0.624 4.964 4.340 0.000 0.000 0.279 60 L C -0.419 176.451 176.870 -0.001 0.000 1.036 60 L CA -1.117 53.682 54.840 -0.068 0.000 0.807 60 L CB 1.500 43.523 42.059 -0.060 0.000 1.226 60 L HN -0.223 nan 8.230 nan 0.000 0.433 61 K N 1.985 122.406 120.400 0.035 0.000 2.098 61 K HA 0.714 5.034 4.320 0.000 0.000 0.244 61 K C -0.249 176.534 176.600 0.305 0.000 1.014 61 K CA -0.489 55.916 56.287 0.197 0.000 0.917 61 K CB 1.353 34.034 32.500 0.301 0.000 1.072 61 K HN 0.817 nan 8.250 nan 0.000 0.477 62 A N 0.941 123.888 122.820 0.211 0.000 2.312 62 A HA 0.429 4.749 4.320 0.000 0.000 0.328 62 A C -0.317 177.329 177.584 0.104 0.000 1.158 62 A CA -0.790 51.344 52.037 0.161 0.000 0.821 62 A CB 0.716 19.769 19.000 0.088 0.000 1.170 62 A HN 0.418 nan 8.150 nan 0.000 0.490 63 V N 2.045 122.007 119.914 0.080 0.000 2.999 63 V HA 0.015 4.135 4.120 0.000 0.000 0.307 63 V C 1.420 177.509 176.094 -0.008 0.000 1.084 63 V CA 0.230 62.526 62.300 -0.006 0.000 1.155 63 V CB 1.133 32.968 31.823 0.021 0.000 0.975 63 V HN 0.717 nan 8.190 nan 0.000 0.490 64 V N 1.703 121.596 119.914 -0.035 0.000 2.575 64 V HA 0.176 4.296 4.120 0.000 0.000 0.242 64 V C 0.662 176.749 176.094 -0.011 0.000 1.045 64 V CA 1.241 63.529 62.300 -0.020 0.000 1.065 64 V CB 0.205 32.010 31.823 -0.030 0.000 0.717 64 V HN 1.010 nan 8.190 nan 0.000 0.467 65 E N -0.904 119.288 120.200 -0.014 0.000 2.400 65 E HA 0.283 4.634 4.350 0.000 0.000 0.285 65 E C -1.730 174.867 176.600 -0.005 0.000 1.005 65 E CA -0.369 56.027 56.400 -0.007 0.000 0.816 65 E CB 2.487 32.182 29.700 -0.008 0.000 1.220 65 E HN -0.036 nan 8.360 nan 0.000 0.426 66 V N 5.273 125.186 119.914 -0.001 0.000 2.498 66 V HA 0.222 4.342 4.120 0.000 0.000 0.279 66 V C -0.027 176.065 176.094 -0.003 0.000 1.048 66 V CA -0.009 62.291 62.300 0.000 0.000 0.967 66 V CB 0.949 32.771 31.823 -0.001 0.000 0.988 66 V HN 0.738 nan 8.190 nan 0.000 0.473 67 L N 5.432 126.655 121.223 -0.001 0.000 2.607 67 L HA 0.524 4.864 4.340 0.000 0.000 0.228 67 L C 0.258 177.121 176.870 -0.012 0.000 1.123 67 L CA 0.532 55.369 54.840 -0.004 0.000 0.890 67 L CB -0.246 41.813 42.059 0.001 0.000 1.103 67 L HN 0.665 nan 8.230 nan 0.000 0.468 68 D N -1.973 118.419 120.400 -0.014 0.000 2.936 68 D HA 0.186 4.827 4.640 0.000 0.000 0.238 68 D C 0.591 176.876 176.300 -0.025 0.000 1.248 68 D CA 0.215 54.200 54.000 -0.024 0.000 0.903 68 D CB 2.199 42.978 40.800 -0.035 0.000 1.544 68 D HN -0.088 nan 8.370 nan 0.000 0.543 69 S N 1.508 117.194 115.700 -0.024 0.000 2.414 69 S HA -0.055 4.415 4.470 0.000 0.000 0.227 69 S C 0.684 175.266 174.600 -0.030 0.000 1.022 69 S CA 0.785 58.971 58.200 -0.022 0.000 0.958 69 S CB 0.386 63.576 63.200 -0.016 0.000 0.797 69 S HN 0.350 nan 8.310 nan 0.000 0.493 70 E N 1.522 121.702 120.200 -0.034 0.000 2.256 70 E HA 0.591 4.941 4.350 0.000 0.000 0.267 70 E C -3.093 173.472 176.600 -0.058 0.000 0.892 70 E CA -2.718 53.657 56.400 -0.042 0.000 0.775 70 E CB 1.584 31.269 29.700 -0.024 0.000 1.207 70 E HN 0.024 nan 8.360 nan 0.000 0.420 71 P HA -0.092 nan 4.420 nan 0.000 0.260 71 P C 0.395 177.662 177.300 -0.056 0.000 1.172 71 P CA 0.219 63.269 63.100 -0.083 0.000 0.760 71 P CB 0.643 32.245 31.700 -0.164 0.000 0.773 72 V N 4.395 124.247 119.914 -0.102 0.000 3.305 72 V HA 0.000 4.121 4.120 0.000 0.000 0.269 72 V C 0.012 175.902 176.094 -0.341 0.000 1.157 72 V CA 1.066 63.213 62.300 -0.254 0.000 1.157 72 V CB -1.003 30.584 31.823 -0.393 0.000 0.772 72 V HN 0.285 nan 8.190 nan 0.000 0.498 73 F N 0.065 120.021 119.950 0.011 0.000 2.480 73 F HA 0.470 4.998 4.527 0.000 0.000 0.329 73 F C 0.861 176.691 175.800 0.051 0.000 1.091 73 F CA -0.748 57.301 58.000 0.081 0.000 0.972 73 F CB 1.451 40.593 39.000 0.236 0.000 1.150 73 F HN -0.289 nan 8.300 nan 0.000 0.467 74 T N 1.299 116.022 114.554 0.282 0.000 2.932 74 T HA -0.022 4.328 4.350 0.000 0.000 0.312 74 T C 1.080 175.929 174.700 0.248 0.000 1.071 74 T CA 0.140 62.370 62.100 0.218 0.000 1.128 74 T CB 0.380 69.363 68.868 0.191 0.000 0.984 74 T HN 0.586 nan 8.240 nan 0.000 0.549 75 H N 0.910 120.065 119.070 0.142 0.000 2.353 75 H HA -0.082 4.474 4.556 0.000 0.000 0.298 75 H C 2.492 177.927 175.328 0.178 0.000 1.103 75 H CA 2.153 58.286 56.048 0.143 0.000 1.293 75 H CB -0.016 29.795 29.762 0.081 0.000 1.372 75 H HN 0.517 nan 8.280 nan 0.000 0.501 76 S N -0.711 115.147 115.700 0.264 0.000 2.338 76 S HA -0.138 4.333 4.470 0.000 0.000 0.218 76 S C 2.403 177.104 174.600 0.170 0.000 1.032 76 S CA 1.103 59.406 58.200 0.172 0.000 0.999 76 S CB -0.571 62.699 63.200 0.117 0.000 0.905 76 S HN 0.196 nan 8.310 nan 0.000 0.439 77 V N 2.067 122.098 119.914 0.194 0.000 2.278 77 V HA -0.234 3.886 4.120 0.000 0.000 0.251 77 V C 2.041 178.241 176.094 0.177 0.000 1.062 77 V CA 2.260 64.680 62.300 0.200 0.000 1.038 77 V CB -0.850 31.136 31.823 0.272 0.000 0.646 77 V HN 0.738 nan 8.190 nan 0.000 0.447 78 W N 1.137 122.457 121.300 0.034 0.000 2.332 78 W HA -0.248 4.412 4.660 0.000 0.000 0.321 78 W C 2.749 179.236 176.519 -0.053 0.000 1.219 78 W CA 2.302 59.583 57.345 -0.107 0.000 1.277 78 W CB -0.501 28.891 29.460 -0.113 0.000 1.161 78 W HN 0.168 nan 8.180 nan 0.000 0.476 79 R N 0.682 121.249 120.500 0.112 0.000 2.119 79 R HA -0.249 4.091 4.340 0.000 0.000 0.246 79 R C 2.516 178.805 176.300 -0.018 0.000 1.146 79 R CA 1.994 58.111 56.100 0.028 0.000 0.962 79 R CB -1.039 29.321 30.300 0.099 0.000 0.863 79 R HN 0.259 nan 8.270 nan 0.000 0.442 80 L N 1.225 122.464 121.223 0.027 0.000 1.955 80 L HA -0.212 4.128 4.340 0.000 0.000 0.213 80 L C 2.275 179.220 176.870 0.126 0.000 1.072 80 L CA 1.835 56.738 54.840 0.106 0.000 0.755 80 L CB -0.961 41.158 42.059 0.100 0.000 0.888 80 L HN 0.384 nan 8.230 nan 0.000 0.432 81 L N -0.350 120.851 121.223 -0.037 0.000 2.043 81 L HA -0.306 4.034 4.340 0.000 0.000 0.212 81 L C 2.748 179.486 176.870 -0.221 0.000 1.075 81 L CA 1.281 56.044 54.840 -0.129 0.000 0.752 81 L CB -0.537 41.361 42.059 -0.268 0.000 0.891 81 L HN 0.370 nan 8.230 nan 0.000 0.432 82 L N -1.869 119.118 121.223 -0.393 0.000 2.141 82 L HA -0.233 4.107 4.340 0.000 0.000 0.209 82 L C 2.418 179.213 176.870 -0.125 0.000 1.094 82 L CA 1.269 55.885 54.840 -0.374 0.000 0.763 82 L CB -0.618 41.135 42.059 -0.511 0.000 0.908 82 L HN 0.449 nan 8.230 nan 0.000 0.437 83 W N 1.261 122.453 121.300 -0.179 0.000 2.353 83 W HA -0.213 4.447 4.660 0.000 0.000 0.319 83 W C 2.624 179.113 176.519 -0.049 0.000 1.207 83 W CA 1.797 59.080 57.345 -0.104 0.000 1.291 83 W CB -0.490 28.909 29.460 -0.102 0.000 1.159 83 W HN 0.086 nan 8.180 nan 0.000 0.478 84 A N 1.214 123.917 122.820 -0.196 0.000 1.884 84 A HA -0.210 4.110 4.320 0.000 0.000 0.219 84 A C 2.196 179.688 177.584 -0.153 0.000 1.197 84 A CA 3.431 55.297 52.037 -0.286 0.000 0.637 84 A CB -1.749 17.311 19.000 0.101 0.000 0.827 84 A HN 0.617 nan 8.150 nan 0.000 0.450 85 A N -0.223 122.550 122.820 -0.079 0.000 1.884 85 A HA -0.318 4.003 4.320 0.000 0.000 0.219 85 A C 2.017 179.517 177.584 -0.140 0.000 1.197 85 A CA 2.312 54.326 52.037 -0.038 0.000 0.637 85 A CB -0.809 18.143 19.000 -0.080 0.000 0.827 85 A HN 0.706 nan 8.150 nan 0.000 0.450 86 D N -2.339 117.926 120.400 -0.224 0.000 2.097 86 D HA -0.186 4.454 4.640 0.000 0.000 0.197 86 D C 1.864 177.906 176.300 -0.429 0.000 0.984 86 D CA 1.526 55.356 54.000 -0.284 0.000 0.826 86 D CB -0.231 40.450 40.800 -0.199 0.000 0.973 86 D HN 0.518 nan 8.370 nan 0.000 0.460 87 Y N 0.187 120.054 120.300 -0.721 0.000 2.145 87 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 87 Y C 1.438 176.942 175.900 -0.660 0.000 1.145 87 Y CA 1.765 59.348 58.100 -0.862 0.000 1.148 87 Y CB -0.359 37.150 38.460 -1.585 0.000 0.981 87 Y HN 0.021 nan 8.280 nan 0.000 0.507 88 Y N -0.789 119.379 120.300 -0.219 0.000 2.461 88 Y HA 0.141 4.691 4.550 0.000 0.000 0.277 88 Y C -0.163 175.560 175.900 -0.295 0.000 1.182 88 Y CA 0.159 58.126 58.100 -0.221 0.000 1.276 88 Y CB -0.391 37.900 38.460 -0.282 0.000 1.087 88 Y HN 0.198 nan 8.280 nan 0.000 0.519 89 H N -0.493 118.358 119.070 -0.364 0.000 2.827 89 H HA -0.178 4.378 4.556 0.000 0.000 0.330 89 H C -0.959 174.228 175.328 -0.235 0.000 1.236 89 H CA 0.222 56.110 56.048 -0.266 0.000 1.165 89 H CB -2.356 27.274 29.762 -0.220 0.000 1.532 89 H HN 0.376 nan 8.280 nan 0.000 0.434 90 H N -0.755 118.359 119.070 0.073 0.000 2.572 90 H HA 0.384 4.941 4.556 0.000 0.000 0.359 90 H C -2.193 173.155 175.328 0.033 0.000 1.134 90 H CA -2.478 53.610 56.048 0.067 0.000 1.187 90 H CB 1.615 31.420 29.762 0.073 0.000 1.597 90 H HN 0.117 nan 8.280 nan 0.000 0.524 91 P HA 0.034 nan 4.420 nan 0.000 0.271 91 P C 1.384 178.738 177.300 0.090 0.000 1.216 91 P CA -0.332 62.835 63.100 0.113 0.000 0.771 91 P CB 0.957 32.734 31.700 0.128 0.000 0.864 92 I N 2.056 122.650 120.570 0.040 0.000 2.194 92 I HA -0.216 3.954 4.170 0.000 0.000 0.246 92 I C 2.212 178.334 176.117 0.008 0.000 1.093 92 I CA 2.206 63.495 61.300 -0.019 0.000 1.355 92 I CB -2.224 35.750 38.000 -0.044 0.000 1.046 92 I HN 0.474 nan 8.210 nan 0.000 0.413 93 G N 1.068 109.935 108.800 0.111 0.000 2.446 93 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 93 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 93 G C 1.498 176.535 174.900 0.230 0.000 1.168 93 G CA 1.033 46.266 45.100 0.221 0.000 0.771 93 G HN 0.436 nan 8.290 nan 0.000 0.551 94 D N 0.335 120.837 120.400 0.170 0.000 2.084 94 D HA -0.118 4.522 4.640 0.000 0.000 0.194 94 D C 2.727 179.113 176.300 0.143 0.000 0.990 94 D CA 1.311 55.398 54.000 0.146 0.000 0.826 94 D CB -0.237 40.679 40.800 0.194 0.000 0.971 94 D HN 0.181 nan 8.370 nan 0.000 0.453 95 V N 1.319 121.293 119.914 0.099 0.000 2.261 95 V HA -0.244 3.876 4.120 0.000 0.000 0.246 95 V C 2.911 179.024 176.094 0.032 0.000 1.047 95 V CA 1.250 63.590 62.300 0.067 0.000 1.015 95 V CB -0.574 31.257 31.823 0.014 0.000 0.642 95 V HN 0.266 nan 8.190 nan 0.000 0.446 96 L N -1.344 119.834 121.223 -0.075 0.000 2.013 96 L HA -0.231 4.109 4.340 0.000 0.000 0.212 96 L C 2.416 179.230 176.870 -0.092 0.000 1.073 96 L CA 2.023 56.780 54.840 -0.139 0.000 0.753 96 L CB -0.594 41.274 42.059 -0.318 0.000 0.890 96 L HN 0.270 nan 8.230 nan 0.000 0.432 97 F N -1.439 118.535 119.950 0.040 0.000 2.163 97 F HA -0.148 4.379 4.527 0.000 0.000 0.297 97 F C 2.662 178.437 175.800 -0.042 0.000 1.094 97 F CA 0.858 58.837 58.000 -0.035 0.000 1.290 97 F CB -0.349 38.541 39.000 -0.182 0.000 1.017 97 F HN 0.124 nan 8.300 nan 0.000 0.483 98 H N -0.630 118.570 119.070 0.216 0.000 2.495 98 H HA 0.110 4.666 4.556 0.000 0.000 0.287 98 H C 2.110 177.500 175.328 0.103 0.000 1.033 98 H CA 0.974 57.098 56.048 0.126 0.000 1.307 98 H CB -0.341 29.463 29.762 0.070 0.000 1.401 98 H HN 0.272 nan 8.280 nan 0.000 0.555 99 A N 0.416 123.364 122.820 0.212 0.000 2.081 99 A HA 0.014 4.335 4.320 0.000 0.000 0.214 99 A C 2.317 180.015 177.584 0.189 0.000 1.158 99 A CA 0.100 52.253 52.037 0.192 0.000 0.724 99 A CB -0.230 18.889 19.000 0.199 0.000 0.826 99 A HN 0.189 nan 8.150 nan 0.000 0.463 100 L N 0.579 121.900 121.223 0.165 0.000 1.994 100 L HA -0.026 4.314 4.340 0.000 0.000 0.208 100 L C -0.678 176.206 176.870 0.023 0.000 1.071 100 L CA 2.270 57.136 54.840 0.043 0.000 0.745 100 L CB -1.263 40.811 42.059 0.025 0.000 0.892 100 L HN 0.132 nan 8.230 nan 0.000 0.431 101 P HA -0.171 nan 4.420 nan 0.000 0.210 101 P C 1.932 179.255 177.300 0.039 0.000 1.185 101 P CA 1.458 64.587 63.100 0.048 0.000 0.924 101 P CB -0.055 31.688 31.700 0.072 0.000 0.786 102 I N -1.579 119.025 120.570 0.057 0.000 2.290 102 I HA -0.256 3.914 4.170 0.000 0.000 0.253 102 I C 2.367 178.508 176.117 0.041 0.000 1.112 102 I CA 1.562 62.891 61.300 0.049 0.000 1.377 102 I CB -1.229 36.807 38.000 0.060 0.000 1.060 102 I HN -0.065 nan 8.210 nan 0.000 0.428 103 L N -0.921 120.326 121.223 0.041 0.000 2.027 103 L HA -0.109 4.231 4.340 0.000 0.000 0.206 103 L C 1.335 178.203 176.870 -0.004 0.000 1.074 103 L CA 0.857 55.711 54.840 0.024 0.000 0.745 103 L CB -0.250 41.812 42.059 0.004 0.000 0.898 103 L HN 0.133 nan 8.230 nan 0.000 0.433 104 L N 0.000 121.211 121.223 -0.021 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 104 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502