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 2dwm_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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 P HA 0.187 nan 4.420 nan 0.000 0.211 2 P C -0.084 177.173 177.300 -0.072 0.000 1.150 2 P CA 0.715 63.792 63.100 -0.039 0.000 0.896 2 P CB -0.215 31.469 31.700 -0.027 0.000 0.764 3 V N -0.136 119.713 119.914 -0.108 0.000 2.415 3 V HA 0.640 4.760 4.120 0.000 0.000 0.267 3 V C 0.169 176.051 176.094 -0.353 0.000 1.042 3 V CA -1.051 61.125 62.300 -0.208 0.000 1.000 3 V CB -0.327 31.362 31.823 -0.223 0.000 1.015 3 V HN 0.397 nan 8.190 nan 0.000 0.478 4 A N 5.839 128.504 122.820 -0.258 0.000 2.294 4 A HA 0.512 4.832 4.320 0.000 0.000 0.316 4 A C 0.133 177.583 177.584 -0.223 0.000 1.359 4 A CA -0.582 51.327 52.037 -0.214 0.000 0.956 4 A CB -0.168 18.780 19.000 -0.086 0.000 1.155 4 A HN 0.950 nan 8.150 nan 0.000 0.544 5 H N 2.184 121.266 119.070 0.020 0.000 2.800 5 H HA 0.362 4.918 4.556 0.000 0.000 0.291 5 H C -0.387 174.954 175.328 0.022 0.000 1.076 5 H CA 0.086 56.149 56.048 0.025 0.000 1.452 5 H CB 0.651 30.431 29.762 0.030 0.000 1.461 5 H HN 0.313 nan 8.280 nan 0.000 0.488 6 V N 1.883 121.862 119.914 0.108 0.000 2.914 6 V HA 0.550 4.670 4.120 0.000 0.000 0.314 6 V C 0.189 176.322 176.094 0.063 0.000 1.084 6 V CA -1.087 61.256 62.300 0.072 0.000 0.963 6 V CB 2.059 33.904 31.823 0.037 0.000 1.025 6 V HN 0.918 nan 8.190 nan 0.000 0.432 7 A N 3.868 126.718 122.820 0.049 0.000 2.306 7 A HA 0.922 5.242 4.320 0.000 0.000 0.314 7 A C -0.936 176.663 177.584 0.024 0.000 1.164 7 A CA -0.370 51.690 52.037 0.038 0.000 0.822 7 A CB 0.504 19.525 19.000 0.036 0.000 1.130 7 A HN 0.747 nan 8.150 nan 0.000 0.496 8 L N 1.914 123.148 121.223 0.018 0.000 2.422 8 L HA 0.412 4.752 4.340 0.000 0.000 0.264 8 L C -2.460 174.411 176.870 0.002 0.000 0.984 8 L CA -1.800 53.045 54.840 0.008 0.000 0.819 8 L CB 2.380 44.442 42.059 0.004 0.000 1.330 8 L HN 0.441 nan 8.230 nan 0.000 0.410 9 P HA 0.107 nan 4.420 nan 0.000 0.264 9 P C -0.210 177.080 177.300 -0.017 0.000 1.537 9 P CA 0.070 63.165 63.100 -0.008 0.000 1.189 9 P CB 0.331 32.026 31.700 -0.009 0.000 1.687 10 V N 5.270 125.173 119.914 -0.018 0.000 3.051 10 V HA 0.157 4.278 4.120 0.000 0.000 0.306 10 V C -1.512 174.560 176.094 -0.037 0.000 1.083 10 V CA -1.461 60.822 62.300 -0.028 0.000 1.104 10 V CB 0.278 32.083 31.823 -0.030 0.000 1.027 10 V HN 0.448 nan 8.190 nan 0.000 0.483 11 P HA 0.092 nan 4.420 nan 0.000 0.269 11 P C 0.909 178.176 177.300 -0.055 0.000 1.217 11 P CA -0.094 62.978 63.100 -0.046 0.000 0.783 11 P CB 0.371 32.047 31.700 -0.040 0.000 0.898 12 L N 2.156 123.340 121.223 -0.065 0.000 1.957 12 L HA -0.116 4.224 4.340 0.000 0.000 0.228 12 L C -1.086 175.746 176.870 -0.063 0.000 1.086 12 L CA 1.750 56.542 54.840 -0.080 0.000 0.796 12 L CB -1.432 40.574 42.059 -0.089 0.000 0.900 12 L HN 0.433 nan 8.230 nan 0.000 0.439 13 P HA 0.140 nan 4.420 nan 0.000 0.251 13 P C -0.999 176.278 177.300 -0.038 0.000 1.718 13 P CA -0.059 63.020 63.100 -0.036 0.000 1.119 13 P CB 0.302 31.989 31.700 -0.022 0.000 1.762 14 R N 3.240 123.710 120.500 -0.050 0.000 2.345 14 R HA 0.232 4.572 4.340 0.000 0.000 0.331 14 R C -0.227 175.994 176.300 -0.132 0.000 1.067 14 R CA 0.425 56.463 56.100 -0.102 0.000 0.962 14 R CB -0.061 30.177 30.300 -0.104 0.000 0.987 14 R HN 0.400 nan 8.270 nan 0.000 0.451 15 T N 0.723 115.185 114.554 -0.154 0.000 2.926 15 T HA 0.543 4.893 4.350 0.000 0.000 0.289 15 T C -0.392 174.176 174.700 -0.220 0.000 1.054 15 T CA -0.719 61.333 62.100 -0.079 0.000 1.015 15 T CB 1.229 70.140 68.868 0.071 0.000 1.167 15 T HN 0.256 nan 8.240 nan 0.000 0.526 16 F N 0.930 121.005 119.950 0.208 0.000 2.427 16 F HA 0.416 4.943 4.527 0.000 0.000 0.346 16 F C 0.255 176.229 175.800 0.291 0.000 1.120 16 F CA -1.034 57.117 58.000 0.252 0.000 1.033 16 F CB 1.159 40.416 39.000 0.427 0.000 1.126 16 F HN 0.454 nan 8.300 nan 0.000 0.462 17 D N 2.695 123.260 120.400 0.276 0.000 2.304 17 D HA 0.233 4.873 4.640 0.000 0.000 0.250 17 D C -0.910 175.436 176.300 0.076 0.000 1.107 17 D CA 0.331 54.440 54.000 0.181 0.000 0.885 17 D CB 1.096 41.925 40.800 0.048 0.000 1.192 17 D HN 0.369 nan 8.370 nan 0.000 0.436 18 Y N 0.124 120.483 120.300 0.098 0.000 2.504 18 Y HA 0.256 4.806 4.550 0.000 0.000 0.344 18 Y C -0.283 175.650 175.900 0.055 0.000 1.023 18 Y CA -1.205 56.941 58.100 0.077 0.000 1.020 18 Y CB 1.664 40.177 38.460 0.089 0.000 1.282 18 Y HN 0.191 nan 8.280 nan 0.000 0.454 19 L N 3.593 124.906 121.223 0.150 0.000 2.371 19 L HA 0.482 4.822 4.340 0.000 0.000 0.272 19 L C -1.164 175.772 176.870 0.111 0.000 1.124 19 L CA -0.094 54.806 54.840 0.100 0.000 0.816 19 L CB 0.479 42.571 42.059 0.055 0.000 1.129 19 L HN 0.644 nan 8.230 nan 0.000 0.448 20 L N 7.080 128.350 121.223 0.080 0.000 2.265 20 L HA 0.442 4.783 4.340 0.000 0.000 0.288 20 L C -1.853 175.046 176.870 0.048 0.000 1.058 20 L CA -1.777 53.101 54.840 0.064 0.000 0.809 20 L CB 1.170 43.259 42.059 0.050 0.000 1.179 20 L HN 0.658 nan 8.230 nan 0.000 0.429 21 P HA -0.068 nan 4.420 nan 0.000 0.272 21 P C -0.668 176.648 177.300 0.026 0.000 1.248 21 P CA -0.339 62.782 63.100 0.035 0.000 0.799 21 P CB 0.372 32.092 31.700 0.033 0.000 0.997 22 E N 0.618 120.831 120.200 0.021 0.000 2.366 22 E HA 0.154 4.505 4.350 0.000 0.000 0.266 22 E C 0.907 177.516 176.600 0.015 0.000 1.015 22 E CA 0.748 57.158 56.400 0.017 0.000 0.906 22 E CB -0.611 29.097 29.700 0.014 0.000 0.979 22 E HN 0.740 nan 8.360 nan 0.000 0.443 23 G N 4.096 112.905 108.800 0.014 0.000 2.205 23 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 23 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 23 G C 0.274 175.181 174.900 0.012 0.000 0.980 23 G CA 0.412 45.519 45.100 0.012 0.000 0.632 23 G HN 0.566 nan 8.290 nan 0.000 0.533 24 M N 1.748 121.357 119.600 0.015 0.000 2.144 24 M HA 0.568 5.048 4.480 0.000 0.000 0.356 24 M C 0.050 176.358 176.300 0.014 0.000 1.217 24 M CA 0.079 55.389 55.300 0.015 0.000 1.087 24 M CB 1.310 33.923 32.600 0.021 0.000 1.609 24 M HN 0.136 nan 8.290 nan 0.000 0.467 25 T N 5.270 119.829 114.554 0.009 0.000 2.812 25 T HA 0.716 5.066 4.350 0.000 0.000 0.282 25 T C -1.322 173.378 174.700 0.000 0.000 0.990 25 T CA -0.626 61.477 62.100 0.006 0.000 0.960 25 T CB 0.725 69.595 68.868 0.002 0.000 0.948 25 T HN 0.622 nan 8.240 nan 0.000 0.438 26 V N 2.886 122.798 119.914 -0.002 0.000 3.007 26 V HA 0.907 5.027 4.120 0.000 0.000 0.311 26 V C -1.066 175.010 176.094 -0.030 0.000 1.120 26 V CA -1.223 61.069 62.300 -0.014 0.000 0.980 26 V CB 1.995 33.815 31.823 -0.005 0.000 1.033 26 V HN 1.058 nan 8.190 nan 0.000 0.429 27 K N 2.723 123.088 120.400 -0.058 0.000 2.395 27 K HA 0.939 5.259 4.320 0.000 0.000 0.245 27 K C -0.096 176.402 176.600 -0.170 0.000 1.017 27 K CA -0.418 55.811 56.287 -0.097 0.000 0.852 27 K CB 2.157 34.598 32.500 -0.099 0.000 1.311 27 K HN 1.492 nan 8.250 nan 0.000 0.452 28 A N 0.204 122.871 122.820 -0.254 0.000 2.567 28 A HA 0.370 4.690 4.320 0.000 0.000 0.240 28 A C 1.224 178.392 177.584 -0.694 0.000 1.053 28 A CA 1.032 52.785 52.037 -0.475 0.000 0.755 28 A CB -1.371 17.288 19.000 -0.569 0.000 0.978 28 A HN 1.419 nan 8.150 nan 0.000 0.507 29 G N 0.617 108.948 108.800 -0.782 0.000 2.175 29 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 29 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 29 G C 0.259 175.144 174.900 -0.024 0.000 0.982 29 G CA 0.092 44.895 45.100 -0.495 0.000 0.641 29 G HN 1.128 nan 8.290 nan 0.000 0.527 30 C N 1.405 120.662 119.300 -0.072 0.000 2.370 30 C HA 0.740 5.200 4.460 0.000 0.000 0.354 30 C C 1.055 176.072 174.990 0.046 0.000 1.218 30 C CA -0.871 58.144 59.018 -0.006 0.000 2.154 30 C CB 0.829 28.548 27.740 -0.035 0.000 2.391 30 C HN 0.502 nan 8.230 nan 0.000 0.540 31 R N 1.298 121.831 120.500 0.055 0.000 2.459 31 R HA 0.670 5.011 4.340 0.000 0.000 0.281 31 R C -0.536 175.793 176.300 0.049 0.000 1.050 31 R CA -0.262 55.888 56.100 0.083 0.000 1.055 31 R CB 1.062 31.415 30.300 0.088 0.000 1.045 31 R HN 0.694 nan 8.270 nan 0.000 0.495 32 V N -0.843 119.101 119.914 0.049 0.000 3.049 32 V HA 0.568 4.688 4.120 0.000 0.000 0.309 32 V C -0.705 175.381 176.094 -0.013 0.000 1.148 32 V CA -1.279 61.027 62.300 0.010 0.000 0.990 32 V CB 2.101 33.921 31.823 -0.006 0.000 1.039 32 V HN 0.794 nan 8.190 nan 0.000 0.430 33 R N 1.953 122.436 120.500 -0.029 0.000 2.368 33 R HA 0.860 5.200 4.340 0.000 0.000 0.302 33 R C -0.783 175.466 176.300 -0.085 0.000 1.002 33 R CA -0.115 55.957 56.100 -0.047 0.000 0.929 33 R CB 1.725 32.010 30.300 -0.026 0.000 1.073 33 R HN 1.435 nan 8.270 nan 0.000 0.464 34 V N 1.186 121.024 119.914 -0.127 0.000 3.159 34 V HA 0.684 4.804 4.120 0.000 0.000 0.308 34 V C -2.898 173.171 176.094 -0.041 0.000 1.190 34 V CA -2.651 59.533 62.300 -0.194 0.000 1.037 34 V CB 2.043 33.452 31.823 -0.690 0.000 1.060 34 V HN 0.701 nan 8.190 nan 0.000 0.437 35 P HA 0.588 nan 4.420 nan 0.000 0.276 35 P C -1.275 176.226 177.300 0.334 0.000 1.261 35 P CA 0.043 63.264 63.100 0.202 0.000 0.800 35 P CB 0.572 32.404 31.700 0.220 0.000 1.066 36 F N -1.197 118.803 119.950 0.083 0.000 3.523 36 F HA 0.535 5.062 4.527 0.000 0.000 0.328 36 F C 1.096 176.914 175.800 0.030 0.000 1.181 36 F CA 0.373 58.406 58.000 0.055 0.000 0.901 36 F CB 0.181 39.152 39.000 -0.047 0.000 1.586 36 F HN 0.538 nan 8.300 nan 0.000 0.520 37 G N 1.644 110.491 108.800 0.078 0.000 2.390 37 G HA2 -0.347 3.613 3.960 0.000 0.000 1.024 37 G HA3 -0.347 3.613 3.960 0.000 0.000 1.024 37 G C 0.751 175.666 174.900 0.024 0.000 1.408 37 G CA 0.840 45.969 45.100 0.049 0.000 0.850 37 G HN 0.955 nan 8.290 nan 0.000 0.537 38 K N -0.278 120.141 120.400 0.032 0.000 2.262 38 K HA -0.007 4.313 4.320 0.000 0.000 0.200 38 K C 2.428 179.047 176.600 0.031 0.000 1.049 38 K CA 1.365 57.665 56.287 0.021 0.000 0.979 38 K CB -0.132 32.377 32.500 0.016 0.000 0.773 38 K HN 0.702 nan 8.250 nan 0.000 0.474 39 Q N -0.166 119.659 119.800 0.043 0.000 2.010 39 Q HA -0.011 4.330 4.340 0.000 0.000 0.215 39 Q C 0.287 176.316 176.000 0.048 0.000 0.984 39 Q CA 0.440 56.265 55.803 0.037 0.000 0.853 39 Q CB 0.079 28.837 28.738 0.033 0.000 0.922 39 Q HN 0.193 nan 8.270 nan 0.000 0.478 40 Q N -1.257 118.578 119.800 0.059 0.000 4.764 40 Q HA -0.039 4.301 4.340 0.000 0.000 0.237 40 Q C -0.677 175.360 176.000 0.061 0.000 0.753 40 Q CA 1.231 57.081 55.803 0.079 0.000 1.007 40 Q CB -1.255 27.542 28.738 0.098 0.000 0.646 40 Q HN 0.530 nan 8.270 nan 0.000 1.113 41 E N 1.350 121.561 120.200 0.018 0.000 2.349 41 E HA 0.722 5.072 4.350 0.000 0.000 0.262 41 E C 0.026 176.594 176.600 -0.053 0.000 1.088 41 E CA -0.197 56.200 56.400 -0.005 0.000 0.899 41 E CB 1.077 30.770 29.700 -0.012 0.000 1.044 41 E HN 0.200 nan 8.360 nan 0.000 0.420 42 R N 0.188 120.641 120.500 -0.078 0.000 2.728 42 R HA 0.379 4.719 4.340 0.000 0.000 0.259 42 R C -0.793 175.426 176.300 -0.134 0.000 1.057 42 R CA -0.467 55.547 56.100 -0.144 0.000 0.908 42 R CB 1.272 31.428 30.300 -0.239 0.000 1.259 42 R HN 0.421 nan 8.270 nan 0.000 0.472 43 I N 1.538 122.022 120.570 -0.144 0.000 2.428 43 I HA 0.508 4.679 4.170 0.000 0.000 0.289 43 I C 0.813 176.927 176.117 -0.005 0.000 1.019 43 I CA 0.018 61.279 61.300 -0.064 0.000 1.351 43 I CB 1.535 39.519 38.000 -0.028 0.000 1.412 43 I HN 0.725 nan 8.210 nan 0.000 0.513 44 G N 6.216 115.105 108.800 0.148 0.000 2.733 44 G HA2 0.791 4.751 3.960 0.000 0.000 0.288 44 G HA3 0.791 4.751 3.960 0.000 0.000 0.288 44 G C -1.157 173.941 174.900 0.329 0.000 1.373 44 G CA -0.608 44.708 45.100 0.359 0.000 0.895 44 G HN 0.465 nan 8.290 nan 0.000 0.479 45 I N 0.675 121.396 120.570 0.253 0.000 2.447 45 I HA 0.285 4.455 4.170 0.000 0.000 0.287 45 I C -0.293 175.901 176.117 0.129 0.000 1.023 45 I CA -1.005 60.368 61.300 0.122 0.000 1.083 45 I CB 2.124 40.116 38.000 -0.013 0.000 1.245 45 I HN 0.053 nan 8.210 nan 0.000 0.434 46 V N 6.895 126.864 119.914 0.092 0.000 2.521 46 V HA 0.024 4.144 4.120 0.000 0.000 0.286 46 V C 1.056 177.207 176.094 0.095 0.000 1.034 46 V CA 0.051 62.399 62.300 0.081 0.000 1.045 46 V CB 1.483 33.323 31.823 0.028 0.000 0.974 46 V HN 0.643 nan 8.190 nan 0.000 0.480 47 V N 3.463 123.482 119.914 0.175 0.000 2.685 47 V HA 0.108 4.228 4.120 0.000 0.000 0.244 47 V C 0.799 177.020 176.094 0.212 0.000 1.054 47 V CA 1.341 63.825 62.300 0.306 0.000 1.076 47 V CB 0.343 32.307 31.823 0.236 0.000 0.725 47 V HN 0.993 nan 8.190 nan 0.000 0.467 48 S N -1.323 114.444 115.700 0.112 0.000 2.587 48 S HA 0.647 5.117 4.470 0.000 0.000 0.269 48 S C -1.384 173.247 174.600 0.051 0.000 1.154 48 S CA -0.657 57.585 58.200 0.069 0.000 0.824 48 S CB 2.236 65.488 63.200 0.086 0.000 1.118 48 S HN 0.018 nan 8.310 nan 0.000 0.462 49 V N 2.208 122.142 119.914 0.033 0.000 2.419 49 V HA 0.742 4.862 4.120 0.000 0.000 0.287 49 V C 0.262 176.375 176.094 0.032 0.000 1.017 49 V CA -0.195 62.125 62.300 0.033 0.000 0.844 49 V CB 0.504 32.337 31.823 0.017 0.000 1.011 49 V HN 1.157 nan 8.190 nan 0.000 0.429 50 S N 1.761 117.483 115.700 0.038 0.000 2.767 50 S HA 0.596 5.067 4.470 0.000 0.000 0.300 50 S C -0.189 174.428 174.600 0.028 0.000 1.123 50 S CA -0.717 57.501 58.200 0.031 0.000 0.992 50 S CB 2.295 65.514 63.200 0.031 0.000 1.138 50 S HN 0.563 nan 8.310 nan 0.000 0.550 51 D N 0.594 121.007 120.400 0.022 0.000 2.501 51 D HA 0.539 5.179 4.640 0.000 0.000 0.226 51 D C -0.359 175.950 176.300 0.016 0.000 1.198 51 D CA 0.186 54.197 54.000 0.019 0.000 0.830 51 D CB 0.812 41.621 40.800 0.015 0.000 1.014 51 D HN 0.708 nan 8.370 nan 0.000 0.496 52 A N 0.177 123.008 122.820 0.017 0.000 2.488 52 A HA 0.580 4.900 4.320 0.000 0.000 0.295 52 A C -0.769 176.823 177.584 0.014 0.000 1.045 52 A CA -0.593 51.452 52.037 0.013 0.000 0.703 52 A CB 2.000 21.006 19.000 0.010 0.000 1.271 52 A HN -0.049 nan 8.150 nan 0.000 0.400 53 S N 0.334 116.039 115.700 0.008 0.000 2.542 53 S HA 0.421 4.891 4.470 0.000 0.000 0.293 53 S C 0.604 175.201 174.600 -0.005 0.000 1.089 53 S CA -0.096 58.106 58.200 0.005 0.000 0.961 53 S CB 1.690 64.891 63.200 0.002 0.000 1.062 53 S HN 0.813 nan 8.310 nan 0.000 0.483 54 E N 2.411 122.605 120.200 -0.010 0.000 2.472 54 E HA 0.016 4.366 4.350 0.000 0.000 0.200 54 E C -0.169 176.420 176.600 -0.019 0.000 1.046 54 E CA 0.491 56.882 56.400 -0.016 0.000 0.871 54 E CB 0.092 29.779 29.700 -0.022 0.000 0.806 54 E HN 0.583 nan 8.360 nan 0.000 0.533 55 L N 0.380 121.591 121.223 -0.021 0.000 2.309 55 L HA 0.428 4.768 4.340 0.000 0.000 0.261 55 L C -2.379 174.477 176.870 -0.023 0.000 1.021 55 L CA -2.430 52.395 54.840 -0.026 0.000 0.823 55 L CB 2.115 44.152 42.059 -0.037 0.000 1.366 55 L HN -0.190 nan 8.230 nan 0.000 0.423 56 P HA 0.059 nan 4.420 nan 0.000 0.265 56 P C 0.447 177.735 177.300 -0.020 0.000 1.193 56 P CA -0.060 63.028 63.100 -0.019 0.000 0.765 56 P CB 0.505 32.194 31.700 -0.018 0.000 0.823 57 L N 2.812 124.028 121.223 -0.013 0.000 2.263 57 L HA -0.214 4.126 4.340 0.000 0.000 0.216 57 L C 1.870 178.732 176.870 -0.012 0.000 1.111 57 L CA 1.859 56.693 54.840 -0.009 0.000 0.773 57 L CB -0.752 41.306 42.059 -0.002 0.000 0.906 57 L HN 0.513 nan 8.230 nan 0.000 0.439 58 N N -1.045 117.646 118.700 -0.015 0.000 2.387 58 N HA -0.089 4.651 4.740 0.000 0.000 0.176 58 N C 1.041 176.536 175.510 -0.025 0.000 1.022 58 N CA 0.127 53.168 53.050 -0.015 0.000 0.883 58 N CB 0.290 38.770 38.487 -0.012 0.000 1.019 58 N HN 0.241 nan 8.380 nan 0.000 0.435 59 E N 1.475 121.655 120.200 -0.033 0.000 2.304 59 E HA 0.081 4.431 4.350 0.000 0.000 0.212 59 E C -0.672 175.885 176.600 -0.072 0.000 1.185 59 E CA -0.240 56.133 56.400 -0.045 0.000 1.326 59 E CB -0.068 29.608 29.700 -0.040 0.000 1.283 59 E HN 0.346 nan 8.360 nan 0.000 0.440 60 L N -0.705 120.472 121.223 -0.077 0.000 2.287 60 L HA 0.608 4.948 4.340 0.000 0.000 0.287 60 L C -0.531 176.265 176.870 -0.125 0.000 1.022 60 L CA -1.243 53.520 54.840 -0.128 0.000 0.814 60 L CB 1.158 43.162 42.059 -0.092 0.000 1.217 60 L HN -0.241 nan 8.230 nan 0.000 0.420 61 K N 2.926 123.203 120.400 -0.205 0.000 2.286 61 K HA 0.528 4.849 4.320 0.000 0.000 0.256 61 K C 0.070 176.692 176.600 0.036 0.000 0.999 61 K CA 0.320 56.560 56.287 -0.079 0.000 0.908 61 K CB 0.643 33.115 32.500 -0.046 0.000 0.981 61 K HN 0.830 nan 8.250 nan 0.000 0.500 62 A N 0.818 123.723 122.820 0.141 0.000 2.340 62 A HA 0.490 4.810 4.320 0.000 0.000 0.331 62 A C -0.620 177.102 177.584 0.231 0.000 1.140 62 A CA -0.921 51.224 52.037 0.179 0.000 0.801 62 A CB 0.792 19.849 19.000 0.095 0.000 1.234 62 A HN 0.398 nan 8.150 nan 0.000 0.469 63 V N 2.163 122.197 119.914 0.199 0.000 2.901 63 V HA -0.004 4.116 4.120 0.000 0.000 0.307 63 V C 1.455 177.588 176.094 0.065 0.000 1.084 63 V CA 0.307 62.668 62.300 0.103 0.000 1.184 63 V CB 0.838 32.703 31.823 0.069 0.000 0.941 63 V HN 0.734 nan 8.190 nan 0.000 0.493 64 V N 2.293 122.225 119.914 0.029 0.000 2.398 64 V HA 0.141 4.261 4.120 0.000 0.000 0.236 64 V C 0.731 176.835 176.094 0.016 0.000 1.054 64 V CA 1.301 63.616 62.300 0.024 0.000 1.060 64 V CB 0.237 32.068 31.823 0.014 0.000 0.707 64 V HN 1.015 nan 8.190 nan 0.000 0.480 65 E N -1.181 119.023 120.200 0.006 0.000 2.413 65 E HA 0.426 4.776 4.350 0.000 0.000 0.277 65 E C -1.812 174.790 176.600 0.003 0.000 0.958 65 E CA -0.487 55.917 56.400 0.006 0.000 0.779 65 E CB 2.656 32.358 29.700 0.003 0.000 1.278 65 E HN 0.010 nan 8.360 nan 0.000 0.456 66 V N 5.318 125.234 119.914 0.005 0.000 2.333 66 V HA 0.199 4.319 4.120 0.000 0.000 0.274 66 V C 0.174 176.269 176.094 0.002 0.000 1.028 66 V CA -0.233 62.069 62.300 0.004 0.000 0.851 66 V CB 0.779 32.604 31.823 0.003 0.000 1.000 66 V HN 0.760 nan 8.190 nan 0.000 0.456 67 L N 5.201 126.427 121.223 0.005 0.000 2.395 67 L HA 0.308 4.648 4.340 0.000 0.000 0.218 67 L C 0.738 177.607 176.870 -0.002 0.000 1.130 67 L CA 1.097 55.938 54.840 0.003 0.000 0.826 67 L CB -0.404 41.660 42.059 0.008 0.000 0.941 67 L HN 0.636 nan 8.230 nan 0.000 0.451 68 D N -2.313 118.085 120.400 -0.004 0.000 2.738 68 D HA 0.242 4.882 4.640 0.000 0.000 0.237 68 D C 0.611 176.903 176.300 -0.014 0.000 1.123 68 D CA 0.263 54.257 54.000 -0.011 0.000 0.856 68 D CB 2.168 42.958 40.800 -0.016 0.000 1.552 68 D HN -0.096 nan 8.370 nan 0.000 0.480 69 S N 0.956 116.648 115.700 -0.014 0.000 2.470 69 S HA 0.032 4.502 4.470 0.000 0.000 0.222 69 S C 0.606 175.194 174.600 -0.019 0.000 1.024 69 S CA 0.413 58.605 58.200 -0.013 0.000 0.931 69 S CB 0.539 63.734 63.200 -0.009 0.000 0.791 69 S HN 0.338 nan 8.310 nan 0.000 0.513 70 E N 1.468 121.655 120.200 -0.022 0.000 2.288 70 E HA 0.594 4.945 4.350 0.000 0.000 0.268 70 E C -3.171 173.406 176.600 -0.038 0.000 0.885 70 E CA -2.559 53.825 56.400 -0.026 0.000 0.767 70 E CB 1.708 31.402 29.700 -0.010 0.000 1.220 70 E HN -0.008 nan 8.360 nan 0.000 0.427 71 P HA -0.062 nan 4.420 nan 0.000 0.262 71 P C 0.542 177.829 177.300 -0.021 0.000 1.199 71 P CA 0.158 63.224 63.100 -0.055 0.000 0.763 71 P CB 0.701 32.312 31.700 -0.147 0.000 0.790 72 V N 4.684 124.568 119.914 -0.049 0.000 2.867 72 V HA -0.098 4.023 4.120 0.000 0.000 0.260 72 V C 0.276 176.216 176.094 -0.256 0.000 1.099 72 V CA 1.399 63.584 62.300 -0.191 0.000 1.122 72 V CB -0.791 30.833 31.823 -0.331 0.000 0.708 72 V HN 0.257 nan 8.190 nan 0.000 0.490 73 F N 0.265 120.225 119.950 0.016 0.000 2.425 73 F HA 0.471 4.998 4.527 0.000 0.000 0.331 73 F C 0.849 176.677 175.800 0.047 0.000 1.085 73 F CA -0.610 57.436 58.000 0.078 0.000 1.028 73 F CB 1.187 40.317 39.000 0.217 0.000 1.177 73 F HN -0.294 nan 8.300 nan 0.000 0.487 74 T N 1.175 115.895 114.554 0.276 0.000 2.907 74 T HA 0.044 4.394 4.350 0.000 0.000 0.298 74 T C 0.993 175.836 174.700 0.239 0.000 1.017 74 T CA -0.089 62.138 62.100 0.211 0.000 1.118 74 T CB 0.483 69.458 68.868 0.178 0.000 0.948 74 T HN 0.567 nan 8.240 nan 0.000 0.531 75 H N 1.135 120.285 119.070 0.134 0.000 2.357 75 H HA -0.121 4.435 4.556 0.000 0.000 0.296 75 H C 2.467 177.899 175.328 0.172 0.000 1.108 75 H CA 2.252 58.379 56.048 0.133 0.000 1.273 75 H CB 0.026 29.831 29.762 0.072 0.000 1.367 75 H HN 0.531 nan 8.280 nan 0.000 0.498 76 S N -0.686 115.167 115.700 0.256 0.000 2.338 76 S HA -0.137 4.333 4.470 0.000 0.000 0.218 76 S C 2.404 177.106 174.600 0.169 0.000 1.032 76 S CA 1.170 59.472 58.200 0.169 0.000 0.999 76 S CB -0.619 62.649 63.200 0.114 0.000 0.905 76 S HN 0.199 nan 8.310 nan 0.000 0.439 77 V N 2.078 122.106 119.914 0.191 0.000 2.277 77 V HA -0.241 3.879 4.120 0.000 0.000 0.253 77 V C 2.091 178.297 176.094 0.186 0.000 1.067 77 V CA 2.302 64.722 62.300 0.200 0.000 1.047 77 V CB -0.971 31.016 31.823 0.272 0.000 0.649 77 V HN 0.747 nan 8.190 nan 0.000 0.447 78 W N 1.206 122.530 121.300 0.040 0.000 2.333 78 W HA -0.251 4.409 4.660 0.000 0.000 0.316 78 W C 2.748 179.244 176.519 -0.038 0.000 1.215 78 W CA 2.339 59.630 57.345 -0.091 0.000 1.278 78 W CB -0.448 28.937 29.460 -0.125 0.000 1.154 78 W HN 0.188 nan 8.180 nan 0.000 0.486 79 R N 0.595 121.187 120.500 0.152 0.000 2.096 79 R HA -0.246 4.094 4.340 0.000 0.000 0.240 79 R C 2.506 178.814 176.300 0.014 0.000 1.139 79 R CA 2.008 58.150 56.100 0.069 0.000 0.952 79 R CB -1.042 29.324 30.300 0.110 0.000 0.854 79 R HN 0.235 nan 8.270 nan 0.000 0.436 80 L N 1.294 122.544 121.223 0.044 0.000 1.994 80 L HA -0.189 4.151 4.340 0.000 0.000 0.208 80 L C 2.187 179.146 176.870 0.148 0.000 1.071 80 L CA 1.777 56.686 54.840 0.116 0.000 0.745 80 L CB -1.019 41.100 42.059 0.099 0.000 0.892 80 L HN 0.373 nan 8.230 nan 0.000 0.431 81 L N -0.401 120.808 121.223 -0.023 0.000 2.012 81 L HA -0.293 4.047 4.340 0.000 0.000 0.210 81 L C 2.764 179.506 176.870 -0.214 0.000 1.073 81 L CA 1.253 56.020 54.840 -0.121 0.000 0.748 81 L CB -0.561 41.334 42.059 -0.272 0.000 0.891 81 L HN 0.333 nan 8.230 nan 0.000 0.431 82 L N -1.770 119.213 121.223 -0.401 0.000 2.083 82 L HA -0.249 4.092 4.340 0.000 0.000 0.209 82 L C 2.429 179.231 176.870 -0.113 0.000 1.083 82 L CA 1.445 56.064 54.840 -0.368 0.000 0.752 82 L CB -0.695 41.094 42.059 -0.451 0.000 0.899 82 L HN 0.450 nan 8.230 nan 0.000 0.433 83 W N 1.248 122.450 121.300 -0.163 0.000 2.352 83 W HA -0.213 4.447 4.660 0.000 0.000 0.322 83 W C 2.665 179.172 176.519 -0.019 0.000 1.208 83 W CA 1.896 59.191 57.345 -0.083 0.000 1.286 83 W CB -0.509 28.901 29.460 -0.084 0.000 1.167 83 W HN 0.090 nan 8.180 nan 0.000 0.469 84 A N 1.233 124.001 122.820 -0.087 0.000 1.896 84 A HA -0.251 4.070 4.320 0.000 0.000 0.220 84 A C 2.184 179.714 177.584 -0.090 0.000 1.206 84 A CA 3.530 55.470 52.037 -0.162 0.000 0.647 84 A CB -1.788 17.320 19.000 0.179 0.000 0.828 84 A HN 0.650 nan 8.150 nan 0.000 0.455 85 A N -0.291 122.501 122.820 -0.046 0.000 1.884 85 A HA -0.308 4.012 4.320 0.000 0.000 0.219 85 A C 1.882 179.387 177.584 -0.131 0.000 1.197 85 A CA 2.624 54.645 52.037 -0.027 0.000 0.637 85 A CB -1.012 17.942 19.000 -0.077 0.000 0.827 85 A HN 0.674 nan 8.150 nan 0.000 0.450 86 D N -2.591 117.684 120.400 -0.209 0.000 2.097 86 D HA -0.197 4.443 4.640 0.000 0.000 0.197 86 D C 1.833 177.903 176.300 -0.384 0.000 0.984 86 D CA 1.461 55.301 54.000 -0.266 0.000 0.826 86 D CB -0.283 40.397 40.800 -0.200 0.000 0.973 86 D HN 0.504 nan 8.370 nan 0.000 0.460 87 Y N -0.632 119.264 120.300 -0.673 0.000 2.224 87 Y HA -0.184 4.366 4.550 0.000 0.000 0.289 87 Y C 1.090 176.651 175.900 -0.566 0.000 1.146 87 Y CA 1.619 59.243 58.100 -0.794 0.000 1.182 87 Y CB -0.126 37.420 38.460 -1.522 0.000 0.983 87 Y HN 0.132 nan 8.280 nan 0.000 0.524 88 Y N -1.130 119.037 120.300 -0.222 0.000 2.458 88 Y HA 0.160 4.710 4.550 0.000 0.000 0.256 88 Y C -0.187 175.529 175.900 -0.305 0.000 1.159 88 Y CA 0.061 58.019 58.100 -0.238 0.000 1.261 88 Y CB -0.066 38.221 38.460 -0.289 0.000 1.119 88 Y HN 0.168 nan 8.280 nan 0.000 0.524 89 H N -0.459 118.371 119.070 -0.399 0.000 2.904 89 H HA -0.165 4.391 4.556 0.000 0.000 0.333 89 H C -1.074 174.089 175.328 -0.275 0.000 1.271 89 H CA 0.106 55.976 56.048 -0.297 0.000 1.183 89 H CB -2.475 27.149 29.762 -0.231 0.000 1.519 89 H HN 0.361 nan 8.280 nan 0.000 0.441 90 H N -0.699 118.415 119.070 0.073 0.000 2.538 90 H HA 0.376 4.932 4.556 0.000 0.000 0.353 90 H C -2.197 173.143 175.328 0.021 0.000 1.109 90 H CA -2.503 53.579 56.048 0.057 0.000 1.192 90 H CB 1.541 31.338 29.762 0.060 0.000 1.555 90 H HN 0.107 nan 8.280 nan 0.000 0.518 91 P HA -0.010 nan 4.420 nan 0.000 0.267 91 P C 1.340 178.680 177.300 0.067 0.000 1.205 91 P CA -0.243 62.913 63.100 0.093 0.000 0.765 91 P CB 0.810 32.573 31.700 0.104 0.000 0.828 92 I N 2.640 123.220 120.570 0.016 0.000 2.185 92 I HA -0.229 3.941 4.170 0.000 0.000 0.246 92 I C 2.269 178.367 176.117 -0.032 0.000 1.088 92 I CA 2.177 63.450 61.300 -0.046 0.000 1.347 92 I CB -2.315 35.641 38.000 -0.074 0.000 1.041 92 I HN 0.468 nan 8.210 nan 0.000 0.415 93 G N 1.177 110.011 108.800 0.056 0.000 2.491 93 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 93 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 93 G C 1.490 176.472 174.900 0.136 0.000 1.180 93 G CA 1.152 46.335 45.100 0.138 0.000 0.774 93 G HN 0.462 nan 8.290 nan 0.000 0.562 94 D N 0.452 120.914 120.400 0.104 0.000 2.087 94 D HA -0.136 4.504 4.640 0.000 0.000 0.192 94 D C 2.754 179.104 176.300 0.084 0.000 0.993 94 D CA 1.629 55.672 54.000 0.073 0.000 0.828 94 D CB -0.441 40.443 40.800 0.140 0.000 0.968 94 D HN 0.190 nan 8.370 nan 0.000 0.448 95 V N 1.329 121.283 119.914 0.066 0.000 2.231 95 V HA -0.271 3.849 4.120 0.000 0.000 0.248 95 V C 2.977 179.087 176.094 0.028 0.000 1.054 95 V CA 1.633 63.964 62.300 0.051 0.000 1.015 95 V CB -0.758 31.071 31.823 0.011 0.000 0.638 95 V HN 0.249 nan 8.190 nan 0.000 0.444 96 L N -1.270 119.900 121.223 -0.087 0.000 1.971 96 L HA -0.239 4.101 4.340 0.000 0.000 0.215 96 L C 2.437 179.286 176.870 -0.034 0.000 1.072 96 L CA 2.163 56.920 54.840 -0.137 0.000 0.758 96 L CB -0.665 41.176 42.059 -0.364 0.000 0.889 96 L HN 0.235 nan 8.230 nan 0.000 0.433 97 F N -1.477 118.512 119.950 0.066 0.000 2.146 97 F HA -0.190 4.337 4.527 0.000 0.000 0.298 97 F C 2.701 178.501 175.800 0.001 0.000 1.096 97 F CA 0.927 58.930 58.000 0.004 0.000 1.275 97 F CB -0.356 38.567 39.000 -0.127 0.000 1.008 97 F HN 0.146 nan 8.300 nan 0.000 0.480 98 H N -0.609 118.590 119.070 0.216 0.000 2.491 98 H HA 0.078 4.634 4.556 0.000 0.000 0.290 98 H C 2.091 177.480 175.328 0.102 0.000 1.050 98 H CA 0.969 57.090 56.048 0.122 0.000 1.309 98 H CB -0.336 29.463 29.762 0.062 0.000 1.392 98 H HN 0.265 nan 8.280 nan 0.000 0.554 99 A N 0.226 123.181 122.820 0.226 0.000 2.132 99 A HA 0.028 4.348 4.320 0.000 0.000 0.213 99 A C 2.330 180.029 177.584 0.192 0.000 1.154 99 A CA 0.091 52.245 52.037 0.195 0.000 0.753 99 A CB -0.226 18.891 19.000 0.196 0.000 0.826 99 A HN 0.218 nan 8.150 nan 0.000 0.469 100 L N 0.646 121.981 121.223 0.186 0.000 1.994 100 L HA -0.017 4.323 4.340 0.000 0.000 0.208 100 L C -0.710 176.181 176.870 0.034 0.000 1.071 100 L CA 2.301 57.182 54.840 0.067 0.000 0.745 100 L CB -1.151 40.961 42.059 0.088 0.000 0.892 100 L HN 0.135 nan 8.230 nan 0.000 0.431 101 P HA -0.200 nan 4.420 nan 0.000 0.213 101 P C 1.921 179.244 177.300 0.038 0.000 1.176 101 P CA 1.574 64.707 63.100 0.055 0.000 0.919 101 P CB -0.076 31.671 31.700 0.079 0.000 0.791 102 I N -1.643 118.960 120.570 0.055 0.000 2.290 102 I HA -0.243 3.927 4.170 0.000 0.000 0.253 102 I C 2.339 178.476 176.117 0.034 0.000 1.112 102 I CA 1.531 62.858 61.300 0.045 0.000 1.377 102 I CB -1.136 36.898 38.000 0.056 0.000 1.060 102 I HN -0.072 nan 8.210 nan 0.000 0.428 103 L N -1.062 120.178 121.223 0.029 0.000 2.093 103 L HA -0.080 4.261 4.340 0.000 0.000 0.208 103 L C 1.207 178.066 176.870 -0.019 0.000 1.085 103 L CA 0.689 55.533 54.840 0.006 0.000 0.755 103 L CB -0.172 41.870 42.059 -0.028 0.000 0.904 103 L HN 0.126 nan 8.230 nan 0.000 0.435 104 L N 0.000 121.206 121.223 -0.029 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 104 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502