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 2d7g_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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 P HA 0.323 nan 4.420 nan 0.000 0.251 2 P C -0.160 177.096 177.300 -0.072 0.000 1.223 2 P CA 0.568 63.645 63.100 -0.040 0.000 0.796 2 P CB 0.913 32.595 31.700 -0.030 0.000 1.068 3 V N 1.836 121.686 119.914 -0.107 0.000 2.304 3 V HA 0.482 4.602 4.120 0.000 0.000 0.269 3 V C 0.417 176.305 176.094 -0.342 0.000 1.036 3 V CA -0.956 61.214 62.300 -0.217 0.000 0.840 3 V CB 0.571 32.243 31.823 -0.252 0.000 1.036 3 V HN 0.214 nan 8.190 nan 0.000 0.466 4 A N 5.086 127.759 122.820 -0.245 0.000 2.320 4 A HA 0.524 4.844 4.320 0.000 0.000 0.287 4 A C -0.005 177.433 177.584 -0.242 0.000 1.181 4 A CA -0.390 51.538 52.037 -0.181 0.000 0.831 4 A CB 0.019 18.974 19.000 -0.076 0.000 1.102 4 A HN 0.835 nan 8.150 nan 0.000 0.513 5 H N 2.615 121.691 119.070 0.011 0.000 2.690 5 H HA 0.346 4.902 4.556 0.000 0.000 0.289 5 H C -0.597 174.739 175.328 0.014 0.000 1.089 5 H CA -0.153 55.904 56.048 0.016 0.000 1.299 5 H CB 0.832 30.605 29.762 0.019 0.000 1.405 5 H HN 0.346 nan 8.280 nan 0.000 0.463 6 V N 2.316 122.288 119.914 0.097 0.000 2.532 6 V HA 0.466 4.586 4.120 0.000 0.000 0.295 6 V C 0.495 176.626 176.094 0.061 0.000 1.041 6 V CA -0.919 61.419 62.300 0.062 0.000 0.926 6 V CB 1.631 33.471 31.823 0.030 0.000 0.992 6 V HN 0.840 nan 8.190 nan 0.000 0.457 7 A N 5.912 128.759 122.820 0.046 0.000 2.260 7 A HA 0.814 5.134 4.320 0.000 0.000 0.314 7 A C -0.691 176.906 177.584 0.021 0.000 1.257 7 A CA -0.409 51.650 52.037 0.036 0.000 0.871 7 A CB 0.252 19.272 19.000 0.034 0.000 1.166 7 A HN 0.777 nan 8.150 nan 0.000 0.522 8 L N 2.652 123.884 121.223 0.015 0.000 2.333 8 L HA 0.477 4.817 4.340 0.000 0.000 0.269 8 L C -2.144 174.722 176.870 -0.006 0.000 1.010 8 L CA -2.002 52.839 54.840 0.002 0.000 0.818 8 L CB 1.959 44.017 42.059 -0.002 0.000 1.306 8 L HN 0.477 nan 8.230 nan 0.000 0.430 9 P HA 0.198 nan 4.420 nan 0.000 0.238 9 P C -0.565 176.713 177.300 -0.036 0.000 1.794 9 P CA -0.166 62.920 63.100 -0.023 0.000 1.088 9 P CB 0.243 31.930 31.700 -0.021 0.000 1.923 10 V N 3.895 123.785 119.914 -0.041 0.000 2.953 10 V HA 0.200 4.320 4.120 0.000 0.000 0.304 10 V C -1.095 174.959 176.094 -0.067 0.000 1.073 10 V CA -1.262 61.006 62.300 -0.053 0.000 1.064 10 V CB -0.257 31.532 31.823 -0.057 0.000 1.047 10 V HN 0.395 nan 8.190 nan 0.000 0.478 11 P HA -0.045 nan 4.420 nan 0.000 0.277 11 P C 0.742 177.989 177.300 -0.088 0.000 1.269 11 P CA -0.287 62.769 63.100 -0.073 0.000 0.840 11 P CB 0.250 31.913 31.700 -0.062 0.000 1.156 12 L N 0.315 121.484 121.223 -0.089 0.000 1.961 12 L HA 0.116 4.456 4.340 0.000 0.000 0.209 12 L C -1.530 175.293 176.870 -0.078 0.000 1.075 12 L CA 1.690 56.468 54.840 -0.103 0.000 0.749 12 L CB -2.384 39.615 42.059 -0.100 0.000 0.890 12 L HN 0.283 nan 8.230 nan 0.000 0.433 13 P HA 0.282 nan 4.420 nan 0.000 0.287 13 P C -1.119 176.149 177.300 -0.054 0.000 1.294 13 P CA -0.174 62.903 63.100 -0.039 0.000 0.776 13 P CB 0.735 32.425 31.700 -0.017 0.000 0.889 14 R N 0.692 121.159 120.500 -0.056 0.000 2.893 14 R HA 0.208 4.548 4.340 0.000 0.000 0.317 14 R C 0.199 176.368 176.300 -0.219 0.000 1.239 14 R CA -0.480 55.538 56.100 -0.137 0.000 1.128 14 R CB -1.335 28.897 30.300 -0.113 0.000 1.377 14 R HN 0.341 nan 8.270 nan 0.000 0.583 15 T N -1.971 112.536 114.554 -0.078 0.000 2.795 15 T HA 0.189 4.539 4.350 0.000 0.000 0.314 15 T C -0.177 174.472 174.700 -0.084 0.000 1.069 15 T CA -0.206 61.933 62.100 0.064 0.000 1.071 15 T CB 0.344 69.292 68.868 0.133 0.000 0.988 15 T HN 0.185 nan 8.240 nan 0.000 0.543 16 F N 0.392 120.444 119.950 0.171 0.000 2.444 16 F HA 0.364 4.891 4.527 -0.000 0.000 0.342 16 F C 0.413 176.388 175.800 0.291 0.000 1.121 16 F CA -1.415 56.718 58.000 0.223 0.000 0.997 16 F CB 1.167 40.379 39.000 0.352 0.000 1.130 16 F HN 0.494 nan 8.300 nan 0.000 0.454 17 D N 2.780 123.343 120.400 0.271 0.000 2.351 17 D HA 0.167 4.807 4.640 0.000 0.000 0.251 17 D C -0.812 175.554 176.300 0.110 0.000 1.137 17 D CA 0.529 54.648 54.000 0.198 0.000 0.879 17 D CB 0.931 41.773 40.800 0.071 0.000 1.181 17 D HN 0.359 nan 8.370 nan 0.000 0.448 18 Y N 0.366 120.729 120.300 0.105 0.000 2.553 18 Y HA 0.326 4.875 4.550 -0.000 0.000 0.347 18 Y C -0.245 175.692 175.900 0.062 0.000 1.019 18 Y CA -1.167 56.986 58.100 0.088 0.000 1.032 18 Y CB 1.640 40.154 38.460 0.091 0.000 1.284 18 Y HN 0.176 nan 8.280 nan 0.000 0.466 19 L N 3.373 124.696 121.223 0.167 0.000 2.307 19 L HA 0.531 4.871 4.340 0.000 0.000 0.282 19 L C -1.159 175.779 176.870 0.113 0.000 1.051 19 L CA -0.300 54.605 54.840 0.108 0.000 0.804 19 L CB 0.553 42.649 42.059 0.061 0.000 1.197 19 L HN 0.546 nan 8.230 nan 0.000 0.431 20 L N 7.120 128.393 121.223 0.084 0.000 2.305 20 L HA 0.389 4.729 4.340 0.000 0.000 0.281 20 L C -1.639 175.261 176.870 0.050 0.000 1.085 20 L CA -1.662 53.217 54.840 0.066 0.000 0.813 20 L CB 0.761 42.851 42.059 0.050 0.000 1.157 20 L HN 0.610 nan 8.230 nan 0.000 0.436 21 P HA -0.033 nan 4.420 nan 0.000 0.293 21 P C -0.950 176.366 177.300 0.027 0.000 1.285 21 P CA -0.477 62.645 63.100 0.036 0.000 0.775 21 P CB 0.247 31.967 31.700 0.033 0.000 1.351 22 E N -0.628 119.586 120.200 0.022 0.000 2.316 22 E HA 0.362 4.712 4.350 0.000 0.000 0.275 22 E C 0.319 176.929 176.600 0.015 0.000 1.029 22 E CA -0.490 55.920 56.400 0.017 0.000 0.871 22 E CB -0.509 29.200 29.700 0.015 0.000 1.022 22 E HN 0.695 nan 8.360 nan 0.000 0.418 23 G N 4.050 112.858 108.800 0.014 0.000 2.386 23 G HA2 -0.291 3.669 3.960 0.000 0.000 0.295 23 G HA3 -0.291 3.669 3.960 0.000 0.000 0.295 23 G C -0.278 174.629 174.900 0.011 0.000 0.979 23 G CA 0.877 45.983 45.100 0.011 0.000 1.193 23 G HN 0.614 nan 8.290 nan 0.000 0.508 24 M N 1.310 120.917 119.600 0.013 0.000 2.213 24 M HA 0.410 4.890 4.480 0.000 0.000 0.243 24 M C -0.304 176.003 176.300 0.012 0.000 0.979 24 M CA -0.464 54.843 55.300 0.012 0.000 1.037 24 M CB 1.464 34.074 32.600 0.016 0.000 2.200 24 M HN 0.275 nan 8.290 nan 0.000 0.465 25 T N 3.674 118.232 114.554 0.006 0.000 2.867 25 T HA 0.804 5.154 4.350 0.000 0.000 0.282 25 T C -0.984 173.713 174.700 -0.005 0.000 1.000 25 T CA -0.421 61.681 62.100 0.003 0.000 1.042 25 T CB 0.953 69.821 68.868 0.000 0.000 0.973 25 T HN 0.658 nan 8.240 nan 0.000 0.465 26 V N 2.679 122.588 119.914 -0.009 0.000 2.760 26 V HA 0.737 4.857 4.120 0.000 0.000 0.309 26 V C -0.773 175.297 176.094 -0.040 0.000 1.077 26 V CA -1.293 60.992 62.300 -0.024 0.000 0.910 26 V CB 1.685 33.497 31.823 -0.019 0.000 1.008 26 V HN 1.017 nan 8.190 nan 0.000 0.424 27 K N 3.322 123.681 120.400 -0.069 0.000 2.110 27 K HA 0.852 5.172 4.320 0.000 0.000 0.263 27 K C 0.141 176.637 176.600 -0.174 0.000 0.975 27 K CA -0.164 56.061 56.287 -0.103 0.000 0.895 27 K CB 1.900 34.336 32.500 -0.107 0.000 1.060 27 K HN 1.214 nan 8.250 nan 0.000 0.448 28 A N 1.504 124.203 122.820 -0.202 0.000 2.540 28 A HA 0.343 4.663 4.320 0.000 0.000 0.264 28 A C 1.130 178.302 177.584 -0.687 0.000 1.080 28 A CA 0.810 52.662 52.037 -0.307 0.000 0.776 28 A CB -1.343 17.540 19.000 -0.195 0.000 1.011 28 A HN 1.093 nan 8.150 nan 0.000 0.514 29 G N 0.993 109.361 108.800 -0.719 0.000 2.273 29 G HA2 -0.092 3.868 3.960 0.000 0.000 0.162 29 G HA3 -0.092 3.868 3.960 0.000 0.000 0.162 29 G C 0.077 174.790 174.900 -0.310 0.000 1.006 29 G CA -0.064 44.468 45.100 -0.948 0.000 0.704 29 G HN 0.974 nan 8.290 nan 0.000 0.487 30 C N 1.393 120.574 119.300 -0.198 0.000 2.365 30 C HA 0.808 5.268 4.460 0.000 0.000 0.349 30 C C 0.904 175.876 174.990 -0.031 0.000 1.191 30 C CA -0.861 58.113 59.018 -0.073 0.000 2.114 30 C CB 1.013 28.709 27.740 -0.073 0.000 2.367 30 C HN 0.467 nan 8.230 nan 0.000 0.530 31 R N 0.923 121.422 120.500 -0.002 0.000 2.459 31 R HA 0.679 5.020 4.340 0.000 0.000 0.281 31 R C -0.506 175.793 176.300 -0.003 0.000 1.050 31 R CA -0.215 55.889 56.100 0.008 0.000 1.055 31 R CB 1.165 31.475 30.300 0.015 0.000 1.045 31 R HN 0.715 nan 8.270 nan 0.000 0.495 32 V N -0.760 119.152 119.914 -0.003 0.000 3.114 32 V HA 0.589 4.709 4.120 0.000 0.000 0.308 32 V C -0.862 175.206 176.094 -0.043 0.000 1.168 32 V CA -1.281 61.003 62.300 -0.027 0.000 1.015 32 V CB 2.141 33.937 31.823 -0.046 0.000 1.050 32 V HN 0.775 nan 8.190 nan 0.000 0.433 33 R N 1.731 122.204 120.500 -0.046 0.000 2.294 33 R HA 0.840 5.180 4.340 0.000 0.000 0.319 33 R C -0.765 175.483 176.300 -0.086 0.000 0.984 33 R CA -0.150 55.920 56.100 -0.051 0.000 0.861 33 R CB 1.643 31.932 30.300 -0.019 0.000 1.104 33 R HN 1.400 nan 8.270 nan 0.000 0.451 34 V N 1.490 121.324 119.914 -0.133 0.000 3.130 34 V HA 0.740 4.860 4.120 0.000 0.000 0.310 34 V C -2.863 173.248 176.094 0.028 0.000 1.158 34 V CA -2.877 59.331 62.300 -0.155 0.000 1.029 34 V CB 2.183 33.555 31.823 -0.751 0.000 1.057 34 V HN 0.687 nan 8.190 nan 0.000 0.436 35 P HA 0.524 nan 4.420 nan 0.000 0.285 35 P C -1.483 176.029 177.300 0.354 0.000 1.259 35 P CA 0.132 63.374 63.100 0.238 0.000 0.794 35 P CB 0.445 32.267 31.700 0.204 0.000 0.940 36 F N 1.888 121.878 119.950 0.066 0.000 2.599 36 F HA 0.603 5.130 4.527 0.000 0.000 0.311 36 F C 1.180 176.988 175.800 0.014 0.000 1.076 36 F CA 0.686 58.707 58.000 0.035 0.000 0.937 36 F CB 1.715 40.694 39.000 -0.034 0.000 1.282 36 F HN 0.615 nan 8.300 nan 0.000 0.460 37 G N 3.853 112.173 108.800 -0.800 0.000 3.879 37 G HA2 -0.403 3.557 3.960 0.000 0.000 0.318 37 G HA3 -0.403 3.557 3.960 0.000 0.000 0.318 37 G C 0.692 175.456 174.900 -0.226 0.000 1.344 37 G CA 1.104 45.916 45.100 -0.479 0.000 1.024 37 G HN 0.940 nan 8.290 nan 0.000 0.681 38 K N -0.950 119.387 120.400 -0.104 0.000 3.105 38 K HA 0.202 4.522 4.320 0.000 0.000 0.209 38 K C 0.388 176.979 176.600 -0.015 0.000 1.828 38 K CA 0.853 57.107 56.287 -0.056 0.000 1.382 38 K CB 0.233 32.703 32.500 -0.050 0.000 2.153 38 K HN 0.661 nan 8.250 nan 0.000 0.588 39 Q N 1.588 121.387 119.800 -0.002 0.000 2.928 39 Q HA 0.317 4.657 4.340 0.000 0.000 0.353 39 Q C -1.132 174.885 176.000 0.028 0.000 0.870 39 Q CA -0.619 55.193 55.803 0.015 0.000 0.963 39 Q CB 1.401 30.145 28.738 0.010 0.000 1.419 39 Q HN 0.008 nan 8.270 nan 0.000 0.396 40 Q N 0.866 120.696 119.800 0.049 0.000 2.379 40 Q HA 0.411 4.751 4.340 0.000 0.000 0.278 40 Q C -1.624 174.430 176.000 0.089 0.000 1.068 40 Q CA -0.284 55.559 55.803 0.067 0.000 0.816 40 Q CB 2.065 30.857 28.738 0.091 0.000 1.387 40 Q HN 0.472 nan 8.270 nan 0.000 0.413 41 E N 2.118 122.356 120.200 0.062 0.000 2.299 41 E HA 0.767 5.117 4.350 0.000 0.000 0.265 41 E C -0.871 175.735 176.600 0.011 0.000 0.911 41 E CA -1.030 55.399 56.400 0.047 0.000 0.789 41 E CB 2.504 32.220 29.700 0.027 0.000 1.246 41 E HN 0.478 nan 8.360 nan 0.000 0.427 42 R N 0.819 121.300 120.500 -0.030 0.000 2.629 42 R HA 0.393 4.733 4.340 0.000 0.000 0.266 42 R C -0.817 175.427 176.300 -0.093 0.000 1.051 42 R CA -0.697 55.348 56.100 -0.092 0.000 0.895 42 R CB 1.654 31.837 30.300 -0.196 0.000 1.246 42 R HN 0.456 nan 8.270 nan 0.000 0.459 43 I N 1.855 122.396 120.570 -0.049 0.000 2.471 43 I HA 0.261 4.431 4.170 0.000 0.000 0.286 43 I C 0.884 177.071 176.117 0.116 0.000 1.079 43 I CA 0.354 61.675 61.300 0.036 0.000 1.398 43 I CB 1.017 39.082 38.000 0.109 0.000 1.403 43 I HN 0.712 nan 8.210 nan 0.000 0.530 44 G N 6.736 115.601 108.800 0.109 0.000 2.685 44 G HA2 0.822 4.782 3.960 0.000 0.000 0.298 44 G HA3 0.822 4.782 3.960 0.000 0.000 0.298 44 G C -0.983 174.036 174.900 0.198 0.000 1.277 44 G CA -0.625 44.610 45.100 0.225 0.000 0.986 44 G HN 0.476 nan 8.290 nan 0.000 0.487 45 I N 0.415 121.102 120.570 0.196 0.000 2.499 45 I HA 0.235 4.405 4.170 0.000 0.000 0.288 45 I C -0.324 175.841 176.117 0.080 0.000 1.048 45 I CA -0.982 60.351 61.300 0.056 0.000 1.062 45 I CB 2.380 40.331 38.000 -0.082 0.000 1.238 45 I HN 0.069 nan 8.210 nan 0.000 0.426 46 V N 7.032 126.959 119.914 0.022 0.000 2.450 46 V HA 0.008 4.128 4.120 0.000 0.000 0.281 46 V C 0.969 177.105 176.094 0.070 0.000 1.019 46 V CA 0.183 62.501 62.300 0.030 0.000 1.062 46 V CB 1.190 32.994 31.823 -0.030 0.000 0.979 46 V HN 0.639 nan 8.190 nan 0.000 0.477 47 V N 3.751 123.770 119.914 0.173 0.000 2.575 47 V HA 0.097 4.217 4.120 0.000 0.000 0.242 47 V C 0.964 177.207 176.094 0.248 0.000 1.045 47 V CA 1.595 64.087 62.300 0.319 0.000 1.065 47 V CB 0.959 32.917 31.823 0.224 0.000 0.717 47 V HN 0.872 nan 8.190 nan 0.000 0.467 48 S N -1.568 114.215 115.700 0.138 0.000 2.671 48 S HA 0.689 5.159 4.470 0.000 0.000 0.277 48 S C -1.771 172.868 174.600 0.065 0.000 1.165 48 S CA -0.461 57.797 58.200 0.097 0.000 0.822 48 S CB 2.291 65.549 63.200 0.097 0.000 1.150 48 S HN -0.091 nan 8.310 nan 0.000 0.479 49 V N 2.814 122.757 119.914 0.049 0.000 2.559 49 V HA 0.599 4.719 4.120 0.000 0.000 0.289 49 V C -0.239 175.877 176.094 0.037 0.000 1.036 49 V CA -0.343 61.982 62.300 0.041 0.000 0.887 49 V CB 0.876 32.712 31.823 0.022 0.000 1.022 49 V HN 1.003 nan 8.190 nan 0.000 0.442 50 S N 1.742 117.466 115.700 0.040 0.000 2.751 50 S HA 0.543 5.013 4.470 0.000 0.000 0.310 50 S C 0.277 174.895 174.600 0.029 0.000 1.128 50 S CA -0.360 57.860 58.200 0.032 0.000 0.931 50 S CB 2.503 65.721 63.200 0.031 0.000 1.177 50 S HN 0.608 nan 8.310 nan 0.000 0.530 51 D N -0.207 120.207 120.400 0.023 0.000 2.360 51 D HA 0.317 4.957 4.640 0.000 0.000 0.210 51 D C 0.580 176.891 176.300 0.019 0.000 1.047 51 D CA 0.218 54.231 54.000 0.021 0.000 0.854 51 D CB 0.530 41.340 40.800 0.017 0.000 0.936 51 D HN 0.690 nan 8.370 nan 0.000 0.514 52 A N -0.404 122.427 122.820 0.018 0.000 2.309 52 A HA 0.693 5.013 4.320 0.000 0.000 0.317 52 A C -0.552 177.042 177.584 0.016 0.000 1.134 52 A CA -0.503 51.543 52.037 0.014 0.000 0.866 52 A CB 1.920 20.926 19.000 0.010 0.000 1.329 52 A HN 0.030 nan 8.150 nan 0.000 0.477 53 S N -1.664 114.041 115.700 0.009 0.000 2.556 53 S HA 0.216 4.686 4.470 0.000 0.000 0.280 53 S C 0.380 174.978 174.600 -0.003 0.000 1.141 53 S CA 0.101 58.305 58.200 0.007 0.000 0.883 53 S CB 1.289 64.496 63.200 0.011 0.000 1.103 53 S HN 0.851 nan 8.310 nan 0.000 0.453 54 E N 1.635 121.829 120.200 -0.009 0.000 2.187 54 E HA -0.167 4.183 4.350 0.000 0.000 0.199 54 E C -0.104 176.487 176.600 -0.016 0.000 1.004 54 E CA 1.381 57.772 56.400 -0.016 0.000 0.813 54 E CB 0.015 29.699 29.700 -0.027 0.000 0.736 54 E HN 0.499 nan 8.360 nan 0.000 0.468 55 L N 0.179 121.392 121.223 -0.016 0.000 2.332 55 L HA 0.385 4.725 4.340 0.000 0.000 0.269 55 L C -2.218 174.644 176.870 -0.013 0.000 1.016 55 L CA -2.224 52.606 54.840 -0.017 0.000 0.809 55 L CB 0.729 42.774 42.059 -0.024 0.000 1.280 55 L HN -0.171 nan 8.230 nan 0.000 0.447 56 P HA 0.095 nan 4.420 nan 0.000 0.267 56 P C 0.292 177.586 177.300 -0.010 0.000 1.209 56 P CA -0.284 62.810 63.100 -0.010 0.000 0.763 56 P CB 0.395 32.089 31.700 -0.010 0.000 0.816 57 L N 2.577 123.797 121.223 -0.004 0.000 2.651 57 L HA -0.142 4.198 4.340 0.000 0.000 0.236 57 L C 1.755 178.623 176.870 -0.003 0.000 1.173 57 L CA 1.470 56.310 54.840 -0.001 0.000 0.843 57 L CB -1.436 40.626 42.059 0.005 0.000 0.964 57 L HN 0.521 nan 8.230 nan 0.000 0.454 58 N N -0.194 118.502 118.700 -0.007 0.000 2.373 58 N HA -0.081 4.659 4.740 0.000 0.000 0.181 58 N C 1.154 176.656 175.510 -0.013 0.000 1.082 58 N CA 0.146 53.191 53.050 -0.007 0.000 0.885 58 N CB 0.387 38.870 38.487 -0.006 0.000 0.977 58 N HN 0.416 nan 8.380 nan 0.000 0.462 59 E N 1.109 121.297 120.200 -0.020 0.000 2.995 59 E HA 0.117 4.467 4.350 0.000 0.000 0.203 59 E C -0.891 175.679 176.600 -0.050 0.000 0.980 59 E CA -0.255 56.127 56.400 -0.030 0.000 1.172 59 E CB 0.336 30.019 29.700 -0.029 0.000 1.088 59 E HN 0.333 nan 8.360 nan 0.000 0.463 60 L N -0.924 120.268 121.223 -0.052 0.000 2.319 60 L HA 0.641 4.981 4.340 0.000 0.000 0.281 60 L C -0.360 176.463 176.870 -0.079 0.000 1.005 60 L CA -1.072 53.710 54.840 -0.097 0.000 0.828 60 L CB 1.369 43.381 42.059 -0.079 0.000 1.227 60 L HN -0.197 nan 8.230 nan 0.000 0.415 61 K N 2.413 122.740 120.400 -0.121 0.000 2.455 61 K HA 0.372 4.692 4.320 0.000 0.000 0.269 61 K C 0.189 176.843 176.600 0.090 0.000 0.972 61 K CA 0.276 56.555 56.287 -0.013 0.000 0.938 61 K CB 0.719 33.231 32.500 0.020 0.000 0.931 61 K HN 0.850 nan 8.250 nan 0.000 0.507 62 A N 1.777 124.677 122.820 0.133 0.000 2.312 62 A HA 0.341 4.661 4.320 0.000 0.000 0.326 62 A C -0.273 177.428 177.584 0.195 0.000 1.172 62 A CA -0.818 51.313 52.037 0.156 0.000 0.821 62 A CB 0.778 19.832 19.000 0.090 0.000 1.166 62 A HN 0.439 nan 8.150 nan 0.000 0.493 63 V N 2.804 122.826 119.914 0.181 0.000 2.814 63 V HA -0.040 4.080 4.120 0.000 0.000 0.307 63 V C 1.508 177.641 176.094 0.065 0.000 1.089 63 V CA 0.384 62.743 62.300 0.098 0.000 1.212 63 V CB 0.866 32.721 31.823 0.052 0.000 0.912 63 V HN 0.712 nan 8.190 nan 0.000 0.497 64 V N 2.427 122.364 119.914 0.038 0.000 2.500 64 V HA 0.111 4.231 4.120 0.000 0.000 0.243 64 V C 0.719 176.824 176.094 0.019 0.000 1.039 64 V CA 1.489 63.808 62.300 0.032 0.000 1.053 64 V CB -0.121 31.718 31.823 0.027 0.000 0.695 64 V HN 1.032 nan 8.190 nan 0.000 0.463 65 E N -1.078 119.127 120.200 0.007 0.000 2.380 65 E HA 0.331 4.681 4.350 0.000 0.000 0.281 65 E C -1.902 174.696 176.600 -0.003 0.000 0.999 65 E CA -0.460 55.942 56.400 0.004 0.000 0.800 65 E CB 2.631 32.333 29.700 0.004 0.000 1.228 65 E HN -0.103 nan 8.360 nan 0.000 0.436 66 V N 5.739 125.652 119.914 -0.003 0.000 2.318 66 V HA 0.215 4.335 4.120 0.000 0.000 0.271 66 V C 0.080 176.169 176.094 -0.008 0.000 1.030 66 V CA -0.309 61.986 62.300 -0.008 0.000 0.844 66 V CB 0.645 32.463 31.823 -0.008 0.000 1.015 66 V HN 0.714 nan 8.190 nan 0.000 0.460 67 L N 5.585 126.803 121.223 -0.008 0.000 2.675 67 L HA 0.358 4.698 4.340 0.000 0.000 0.238 67 L C 0.476 177.339 176.870 -0.012 0.000 1.155 67 L CA 0.815 55.650 54.840 -0.008 0.000 0.881 67 L CB -0.919 41.138 42.059 -0.004 0.000 1.008 67 L HN 0.627 nan 8.230 nan 0.000 0.443 68 D N -2.565 117.825 120.400 -0.016 0.000 2.756 68 D HA 0.320 4.960 4.640 0.000 0.000 0.226 68 D C 0.490 176.776 176.300 -0.022 0.000 1.186 68 D CA 0.236 54.224 54.000 -0.021 0.000 0.845 68 D CB 2.187 42.972 40.800 -0.025 0.000 1.610 68 D HN -0.058 nan 8.370 nan 0.000 0.465 69 S N 0.250 115.937 115.700 -0.022 0.000 2.527 69 S HA 0.114 4.584 4.470 0.000 0.000 0.227 69 S C 0.534 175.119 174.600 -0.024 0.000 1.059 69 S CA 0.037 58.225 58.200 -0.020 0.000 0.919 69 S CB 0.861 64.053 63.200 -0.013 0.000 0.805 69 S HN 0.331 nan 8.310 nan 0.000 0.500 70 E N 2.191 122.376 120.200 -0.025 0.000 2.234 70 E HA 0.580 4.930 4.350 0.000 0.000 0.266 70 E C -3.194 173.383 176.600 -0.038 0.000 0.877 70 E CA -2.528 53.857 56.400 -0.024 0.000 0.758 70 E CB 1.541 31.237 29.700 -0.006 0.000 1.170 70 E HN -0.019 nan 8.360 nan 0.000 0.415 71 P HA -0.126 nan 4.420 nan 0.000 0.261 71 P C 0.320 177.608 177.300 -0.020 0.000 1.165 71 P CA 0.231 63.278 63.100 -0.088 0.000 0.759 71 P CB 0.673 32.247 31.700 -0.211 0.000 0.772 72 V N 4.100 124.024 119.914 0.017 0.000 3.573 72 V HA 0.088 4.209 4.120 0.000 0.000 0.270 72 V C -0.123 175.842 176.094 -0.215 0.000 1.221 72 V CA 0.756 62.995 62.300 -0.100 0.000 1.163 72 V CB -0.912 30.804 31.823 -0.179 0.000 0.847 72 V HN 0.252 nan 8.190 nan 0.000 0.468 73 F N 0.482 120.404 119.950 -0.046 0.000 2.469 73 F HA 0.509 5.036 4.527 -0.000 0.000 0.332 73 F C 0.893 176.719 175.800 0.044 0.000 1.103 73 F CA -0.754 57.276 58.000 0.051 0.000 0.979 73 F CB 1.341 40.468 39.000 0.211 0.000 1.137 73 F HN -0.250 nan 8.300 nan 0.000 0.463 74 T N 1.945 116.650 114.554 0.253 0.000 2.932 74 T HA -0.036 4.314 4.350 0.000 0.000 0.312 74 T C 1.067 175.940 174.700 0.288 0.000 1.071 74 T CA 0.132 62.373 62.100 0.235 0.000 1.128 74 T CB 0.285 69.263 68.868 0.183 0.000 0.984 74 T HN 0.547 nan 8.240 nan 0.000 0.549 75 H N 0.840 119.992 119.070 0.138 0.000 2.457 75 H HA -0.053 4.503 4.556 0.000 0.000 0.297 75 H C 2.405 177.849 175.328 0.193 0.000 1.092 75 H CA 1.766 57.904 56.048 0.150 0.000 1.309 75 H CB 0.033 29.845 29.762 0.083 0.000 1.382 75 H HN 0.504 nan 8.280 nan 0.000 0.535 76 S N -0.887 114.976 115.700 0.271 0.000 2.341 76 S HA -0.076 4.394 4.470 0.000 0.000 0.216 76 S C 2.363 177.082 174.600 0.198 0.000 1.034 76 S CA 0.794 59.107 58.200 0.188 0.000 0.964 76 S CB -0.475 62.801 63.200 0.126 0.000 0.882 76 S HN 0.175 nan 8.310 nan 0.000 0.469 77 V N 2.159 122.206 119.914 0.221 0.000 2.278 77 V HA -0.224 3.896 4.120 0.000 0.000 0.251 77 V C 2.027 178.294 176.094 0.289 0.000 1.062 77 V CA 2.175 64.620 62.300 0.242 0.000 1.038 77 V CB -0.817 31.166 31.823 0.267 0.000 0.646 77 V HN 0.713 nan 8.190 nan 0.000 0.447 78 W N 1.023 122.409 121.300 0.143 0.000 2.332 78 W HA -0.259 4.401 4.660 -0.000 0.000 0.321 78 W C 2.762 179.308 176.519 0.046 0.000 1.219 78 W CA 2.273 59.646 57.345 0.046 0.000 1.277 78 W CB -0.426 29.020 29.460 -0.024 0.000 1.161 78 W HN 0.137 nan 8.180 nan 0.000 0.476 79 R N 0.575 121.176 120.500 0.168 0.000 2.117 79 R HA -0.231 4.109 4.340 0.000 0.000 0.243 79 R C 2.431 178.760 176.300 0.050 0.000 1.143 79 R CA 1.678 57.816 56.100 0.064 0.000 0.968 79 R CB -0.845 29.534 30.300 0.133 0.000 0.863 79 R HN 0.253 nan 8.270 nan 0.000 0.444 80 L N 1.162 122.440 121.223 0.093 0.000 1.988 80 L HA -0.169 4.171 4.340 0.000 0.000 0.207 80 L C 2.204 179.194 176.870 0.200 0.000 1.071 80 L CA 1.666 56.602 54.840 0.161 0.000 0.744 80 L CB -1.013 41.131 42.059 0.141 0.000 0.893 80 L HN 0.312 nan 8.230 nan 0.000 0.433 81 L N -0.260 121.007 121.223 0.073 0.000 2.021 81 L HA -0.324 4.016 4.340 0.000 0.000 0.215 81 L C 2.749 179.557 176.870 -0.103 0.000 1.074 81 L CA 1.414 56.253 54.840 -0.001 0.000 0.760 81 L CB -0.657 41.355 42.059 -0.078 0.000 0.889 81 L HN 0.325 nan 8.230 nan 0.000 0.433 82 L N -1.722 119.332 121.223 -0.282 0.000 2.012 82 L HA -0.259 4.081 4.340 0.000 0.000 0.210 82 L C 2.478 179.306 176.870 -0.068 0.000 1.073 82 L CA 1.709 56.376 54.840 -0.288 0.000 0.748 82 L CB -0.743 41.064 42.059 -0.420 0.000 0.891 82 L HN 0.433 nan 8.230 nan 0.000 0.431 83 W N 1.108 122.344 121.300 -0.108 0.000 2.311 83 W HA -0.301 4.359 4.660 0.000 0.000 0.326 83 W C 2.627 179.168 176.519 0.036 0.000 1.239 83 W CA 2.145 59.473 57.345 -0.028 0.000 1.258 83 W CB -0.566 28.881 29.460 -0.022 0.000 1.165 83 W HN 0.140 nan 8.180 nan 0.000 0.466 84 A N 1.165 123.947 122.820 -0.064 0.000 1.896 84 A HA -0.263 4.057 4.320 0.000 0.000 0.220 84 A C 2.195 179.722 177.584 -0.095 0.000 1.206 84 A CA 3.587 55.519 52.037 -0.175 0.000 0.647 84 A CB -1.813 17.307 19.000 0.200 0.000 0.828 84 A HN 0.702 nan 8.150 nan 0.000 0.455 85 A N -0.505 122.301 122.820 -0.024 0.000 1.873 85 A HA -0.293 4.027 4.320 0.000 0.000 0.218 85 A C 2.022 179.552 177.584 -0.090 0.000 1.193 85 A CA 2.245 54.290 52.037 0.013 0.000 0.629 85 A CB -0.791 18.194 19.000 -0.026 0.000 0.826 85 A HN 0.707 nan 8.150 nan 0.000 0.447 86 D N -2.168 118.123 120.400 -0.182 0.000 2.084 86 D HA -0.196 4.444 4.640 0.000 0.000 0.196 86 D C 1.862 177.982 176.300 -0.299 0.000 0.985 86 D CA 1.555 55.417 54.000 -0.229 0.000 0.826 86 D CB -0.254 40.435 40.800 -0.186 0.000 0.978 86 D HN 0.520 nan 8.370 nan 0.000 0.456 87 Y N 0.125 120.034 120.300 -0.652 0.000 2.128 87 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 87 Y C 1.444 176.944 175.900 -0.668 0.000 1.154 87 Y CA 1.879 59.476 58.100 -0.838 0.000 1.149 87 Y CB -0.308 37.126 38.460 -1.710 0.000 0.976 87 Y HN 0.047 nan 8.280 nan 0.000 0.505 88 Y N -0.933 119.298 120.300 -0.114 0.000 2.493 88 Y HA 0.151 4.701 4.550 -0.000 0.000 0.275 88 Y C -0.154 175.491 175.900 -0.424 0.000 1.183 88 Y CA 0.053 58.019 58.100 -0.225 0.000 1.258 88 Y CB -0.392 37.954 38.460 -0.190 0.000 1.108 88 Y HN 0.156 nan 8.280 nan 0.000 0.521 89 H N 0.051 118.895 119.070 -0.375 0.000 2.750 89 H HA -0.188 4.368 4.556 0.000 0.000 0.327 89 H C -0.943 174.191 175.328 -0.324 0.000 1.199 89 H CA 0.162 56.027 56.048 -0.305 0.000 1.149 89 H CB -2.198 27.421 29.762 -0.237 0.000 1.543 89 H HN 0.399 nan 8.280 nan 0.000 0.427 90 H N -0.741 118.384 119.070 0.091 0.000 2.600 90 H HA 0.337 4.893 4.556 0.000 0.000 0.357 90 H C -2.186 173.164 175.328 0.038 0.000 1.106 90 H CA -2.458 53.635 56.048 0.073 0.000 1.193 90 H CB 1.573 31.385 29.762 0.084 0.000 1.594 90 H HN 0.081 nan 8.280 nan 0.000 0.526 91 P HA -0.037 nan 4.420 nan 0.000 0.263 91 P C 1.290 178.653 177.300 0.104 0.000 1.195 91 P CA -0.127 63.038 63.100 0.109 0.000 0.762 91 P CB 0.721 32.486 31.700 0.108 0.000 0.799 92 I N 3.018 123.624 120.570 0.061 0.000 2.194 92 I HA -0.211 3.959 4.170 0.000 0.000 0.246 92 I C 2.297 178.468 176.117 0.090 0.000 1.093 92 I CA 2.144 63.462 61.300 0.030 0.000 1.355 92 I CB -2.185 35.809 38.000 -0.011 0.000 1.046 92 I HN 0.467 nan 8.210 nan 0.000 0.413 93 G N 0.658 109.549 108.800 0.151 0.000 2.418 93 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 93 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 93 G C 1.378 176.433 174.900 0.258 0.000 1.158 93 G CA 1.213 46.470 45.100 0.262 0.000 0.771 93 G HN 0.443 nan 8.290 nan 0.000 0.545 94 D N -0.212 120.273 120.400 0.140 0.000 2.092 94 D HA -0.134 4.506 4.640 0.000 0.000 0.193 94 D C 2.623 179.045 176.300 0.202 0.000 0.994 94 D CA 1.450 55.525 54.000 0.126 0.000 0.828 94 D CB -0.154 40.744 40.800 0.163 0.000 0.963 94 D HN 0.139 nan 8.370 nan 0.000 0.450 95 V N 0.527 120.547 119.914 0.176 0.000 2.237 95 V HA -0.246 3.874 4.120 0.000 0.000 0.245 95 V C 2.675 178.868 176.094 0.165 0.000 1.046 95 V CA 1.570 63.965 62.300 0.158 0.000 1.007 95 V CB -0.692 31.189 31.823 0.097 0.000 0.638 95 V HN 0.338 nan 8.190 nan 0.000 0.445 96 L N -1.118 120.169 121.223 0.107 0.000 1.978 96 L HA -0.255 4.085 4.340 0.000 0.000 0.218 96 L C 2.465 179.395 176.870 0.100 0.000 1.075 96 L CA 2.092 56.971 54.840 0.066 0.000 0.767 96 L CB -0.797 41.199 42.059 -0.106 0.000 0.890 96 L HN 0.255 nan 8.230 nan 0.000 0.434 97 F N -1.308 118.688 119.950 0.077 0.000 2.234 97 F HA -0.170 4.357 4.527 0.000 0.000 0.299 97 F C 2.696 178.498 175.800 0.003 0.000 1.087 97 F CA 1.098 59.107 58.000 0.015 0.000 1.340 97 F CB -0.518 38.412 39.000 -0.116 0.000 1.031 97 F HN 0.142 nan 8.300 nan 0.000 0.500 98 H N -0.762 118.438 119.070 0.218 0.000 2.403 98 H HA 0.137 4.694 4.556 0.000 0.000 0.298 98 H C 2.280 177.661 175.328 0.090 0.000 1.059 98 H CA 1.137 57.257 56.048 0.120 0.000 1.363 98 H CB -0.511 29.293 29.762 0.070 0.000 1.410 98 H HN 0.229 nan 8.280 nan 0.000 0.528 99 A N 0.730 123.691 122.820 0.234 0.000 2.066 99 A HA -0.044 4.276 4.320 0.000 0.000 0.218 99 A C 2.415 180.068 177.584 0.115 0.000 1.157 99 A CA 0.490 52.629 52.037 0.171 0.000 0.670 99 A CB -0.443 18.678 19.000 0.202 0.000 0.804 99 A HN 0.243 nan 8.150 nan 0.000 0.453 100 L N 0.545 121.825 121.223 0.094 0.000 1.976 100 L HA -0.008 4.332 4.340 0.000 0.000 0.209 100 L C -0.780 176.063 176.870 -0.045 0.000 1.071 100 L CA 2.265 57.074 54.840 -0.052 0.000 0.746 100 L CB -1.222 40.793 42.059 -0.073 0.000 0.890 100 L HN 0.124 nan 8.230 nan 0.000 0.432 101 P HA -0.192 nan 4.420 nan 0.000 0.217 101 P C 1.674 178.976 177.300 0.003 0.000 1.151 101 P CA 1.627 64.736 63.100 0.014 0.000 0.849 101 P CB -0.024 31.707 31.700 0.052 0.000 0.787 102 I N -1.855 118.724 120.570 0.015 0.000 2.277 102 I HA -0.138 4.032 4.170 0.000 0.000 0.243 102 I C 2.336 178.447 176.117 -0.010 0.000 1.094 102 I CA 1.142 62.447 61.300 0.009 0.000 1.393 102 I CB -1.246 36.769 38.000 0.024 0.000 1.078 102 I HN -0.157 nan 8.210 nan 0.000 0.417 103 L N -0.068 121.141 121.223 -0.024 0.000 2.089 103 L HA -0.194 4.146 4.340 0.000 0.000 0.213 103 L C 1.247 178.078 176.870 -0.064 0.000 1.079 103 L CA 0.988 55.798 54.840 -0.050 0.000 0.758 103 L CB -0.605 41.387 42.059 -0.113 0.000 0.891 103 L HN 0.167 nan 8.230 nan 0.000 0.433 104 L N 0.000 121.179 121.223 -0.074 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 104 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502