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 3df2_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.610 174.600 0.016 0.000 0.000 2 S CA 0.000 58.209 58.200 0.016 0.000 0.000 2 S CB 0.000 63.211 63.200 0.018 0.000 0.000 3 R N 1.102 121.610 120.500 0.014 0.000 2.841 3 R HA -0.190 4.150 4.340 -0.000 0.000 0.224 3 R C 0.011 176.319 176.300 0.015 0.000 0.809 3 R CA 1.174 57.280 56.100 0.011 0.000 0.547 3 R CB -1.708 28.597 30.300 0.007 0.000 1.099 3 R HN 0.362 nan 8.270 nan 0.000 0.503 4 V N -3.813 116.113 119.914 0.020 0.000 2.581 4 V HA 0.200 4.320 4.120 -0.000 0.000 0.303 4 V C 1.482 177.593 176.094 0.027 0.000 1.041 4 V CA -0.920 61.394 62.300 0.022 0.000 0.907 4 V CB 1.692 33.529 31.823 0.024 0.000 0.994 4 V HN 0.447 nan 8.190 nan 0.000 0.442 5 C N 2.394 121.709 119.300 0.026 0.000 2.403 5 C HA -0.150 4.310 4.460 -0.000 0.000 0.279 5 C C 2.375 177.391 174.990 0.043 0.000 1.269 5 C CA 2.091 61.128 59.018 0.032 0.000 1.774 5 C CB -1.249 26.506 27.740 0.025 0.000 1.993 5 C HN 1.258 nan 8.230 nan 0.000 0.496 6 Q N -2.308 117.515 119.800 0.037 0.000 2.816 6 Q HA -0.314 4.026 4.340 -0.000 0.000 0.176 6 Q C 1.296 177.317 176.000 0.035 0.000 2.348 6 Q CA 2.102 57.931 55.803 0.043 0.000 0.831 6 Q CB -1.620 27.156 28.738 0.063 0.000 0.775 6 Q HN 0.581 nan 8.270 nan 0.000 0.809 7 V N 0.133 120.065 119.914 0.031 0.000 2.992 7 V HA 0.026 4.146 4.120 -0.000 0.000 0.250 7 V C 1.799 177.892 176.094 -0.001 0.000 1.090 7 V CA 2.384 64.689 62.300 0.008 0.000 1.101 7 V CB 0.534 32.353 31.823 -0.007 0.000 0.743 7 V HN 0.684 nan 8.190 nan 0.000 0.468 8 T N -4.831 109.727 114.554 0.007 0.000 2.969 8 T HA 0.336 4.686 4.350 -0.000 0.000 0.258 8 T C 1.529 176.231 174.700 0.005 0.000 0.962 8 T CA 1.092 63.193 62.100 0.002 0.000 0.903 8 T CB 0.877 69.747 68.868 0.004 0.000 1.177 8 T HN 1.242 nan 8.240 nan 0.000 0.511 9 G N 2.099 110.905 108.800 0.011 0.000 2.176 9 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 9 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 9 G C 0.038 174.945 174.900 0.012 0.000 0.979 9 G CA 0.046 45.152 45.100 0.011 0.000 0.641 9 G HN 0.649 nan 8.290 nan 0.000 0.530 10 K N 1.477 121.884 120.400 0.012 0.000 2.366 10 K HA 0.078 4.398 4.320 -0.000 0.000 0.272 10 K C 1.009 177.619 176.600 0.017 0.000 1.151 10 K CA 0.605 56.900 56.287 0.012 0.000 1.173 10 K CB 0.117 32.625 32.500 0.014 0.000 0.853 10 K HN 0.459 nan 8.250 nan 0.000 0.473 11 R N 3.128 123.639 120.500 0.017 0.000 2.596 11 R HA 0.313 4.653 4.340 -0.000 0.000 0.267 11 R C -2.198 174.122 176.300 0.033 0.000 1.026 11 R CA -1.921 54.193 56.100 0.022 0.000 1.087 11 R CB 0.525 30.836 30.300 0.019 0.000 1.132 11 R HN 0.404 nan 8.270 nan 0.000 0.531 12 P HA 0.072 nan 4.420 nan 0.000 0.281 12 P C -0.455 176.891 177.300 0.077 0.000 1.286 12 P CA -0.067 63.073 63.100 0.066 0.000 0.772 12 P CB 0.834 32.566 31.700 0.052 0.000 0.862 13 V N 3.186 123.164 119.914 0.107 0.000 2.997 13 V HA 0.478 4.598 4.120 -0.000 0.000 0.311 13 V C 1.335 177.544 176.094 0.192 0.000 1.066 13 V CA -0.465 61.894 62.300 0.098 0.000 1.039 13 V CB 1.199 33.038 31.823 0.027 0.000 1.081 13 V HN 0.704 nan 8.190 nan 0.000 0.467 14 T N -0.538 114.107 114.554 0.152 0.000 2.897 14 T HA 0.881 5.231 4.350 -0.000 0.000 0.278 14 T C -0.002 174.859 174.700 0.268 0.000 0.981 14 T CA 0.175 62.390 62.100 0.192 0.000 0.973 14 T CB 1.636 70.565 68.868 0.100 0.000 1.092 14 T HN 1.523 nan 8.240 nan 0.000 0.543 15 G N 0.463 109.434 108.800 0.285 0.000 2.427 15 G HA2 0.455 4.415 3.960 -0.000 0.000 0.306 15 G HA3 0.455 4.415 3.960 -0.000 0.000 0.306 15 G C -2.123 172.901 174.900 0.207 0.000 1.280 15 G CA -0.975 44.321 45.100 0.327 0.000 0.837 15 G HN 0.863 nan 8.290 nan 0.000 0.482 16 N N 0.849 119.665 118.700 0.194 0.000 2.296 16 N HA 0.283 5.023 4.740 -0.000 0.000 0.294 16 N C 0.210 175.780 175.510 0.100 0.000 1.033 16 N CA -0.833 52.278 53.050 0.103 0.000 0.839 16 N CB 2.142 40.672 38.487 0.071 0.000 1.395 16 N HN 0.449 nan 8.380 nan 0.000 0.479 17 N N 1.079 119.802 118.700 0.039 0.000 2.364 17 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 17 N C 0.220 175.757 175.510 0.046 0.000 1.022 17 N CA 0.421 53.485 53.050 0.024 0.000 0.883 17 N CB 0.064 38.542 38.487 -0.015 0.000 0.965 17 N HN 0.583 nan 8.380 nan 0.000 0.438 18 R N 1.960 122.485 120.500 0.043 0.000 2.670 18 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 18 R C -0.158 176.168 176.300 0.042 0.000 0.829 18 R CA 0.333 56.456 56.100 0.038 0.000 0.606 18 R CB -1.105 29.221 30.300 0.043 0.000 1.372 18 R HN 0.266 nan 8.270 nan 0.000 0.525 19 S N 1.318 117.041 115.700 0.039 0.000 2.598 19 S HA -0.014 4.456 4.470 -0.000 0.000 0.256 19 S C 0.528 175.177 174.600 0.083 0.000 1.350 19 S CA -0.219 58.017 58.200 0.061 0.000 0.984 19 S CB 0.550 63.781 63.200 0.052 0.000 0.930 19 S HN 0.652 nan 8.310 nan 0.000 0.577 20 H N 0.691 119.767 119.070 0.010 0.000 3.058 20 H HA 0.281 4.837 4.556 -0.000 0.000 0.347 20 H C 1.356 176.689 175.328 0.008 0.000 1.087 20 H CA 1.655 57.708 56.048 0.009 0.000 1.375 20 H CB -0.159 29.607 29.762 0.007 0.000 1.312 20 H HN 1.369 nan 8.280 nan 0.000 0.607 21 A N 2.611 125.088 122.820 -0.571 0.000 3.201 21 A HA -0.204 4.116 4.320 -0.000 0.000 0.260 21 A C 0.710 178.200 177.584 -0.157 0.000 1.222 21 A CA 0.535 52.361 52.037 -0.351 0.000 1.124 21 A CB -2.595 16.288 19.000 -0.194 0.000 1.155 21 A HN 1.286 nan 8.150 nan 0.000 0.924 22 L N -2.159 118.999 121.223 -0.108 0.000 3.271 22 L HA -0.190 4.150 4.340 -0.000 0.000 0.625 22 L C -0.302 176.552 176.870 -0.028 0.000 1.016 22 L CA 1.039 55.852 54.840 -0.045 0.000 1.256 22 L CB -1.970 40.062 42.059 -0.045 0.000 1.457 22 L HN 0.650 nan 8.230 nan 0.000 0.754 23 N N 1.747 120.441 118.700 -0.009 0.000 2.346 23 N HA 0.632 5.372 4.740 -0.000 0.000 0.289 23 N C 0.087 175.601 175.510 0.007 0.000 1.027 23 N CA -0.275 52.774 53.050 -0.003 0.000 0.864 23 N CB 2.130 40.617 38.487 -0.001 0.000 1.370 23 N HN 0.643 nan 8.380 nan 0.000 0.481 24 A N 1.580 124.404 122.820 0.006 0.000 2.545 24 A HA 0.216 4.536 4.320 -0.000 0.000 0.253 24 A C 0.625 178.215 177.584 0.011 0.000 1.074 24 A CA 0.416 52.460 52.037 0.012 0.000 0.760 24 A CB -0.503 18.503 19.000 0.009 0.000 1.005 24 A HN 0.662 nan 8.150 nan 0.000 0.506 25 T N 0.639 115.202 114.554 0.015 0.000 3.734 25 T HA 0.241 4.591 4.350 -0.000 0.000 0.238 25 T C -0.430 174.275 174.700 0.008 0.000 1.205 25 T CA -0.885 61.219 62.100 0.007 0.000 1.606 25 T CB -0.053 68.816 68.868 0.003 0.000 0.832 25 T HN 0.530 nan 8.240 nan 0.000 0.655 26 K N 2.998 123.407 120.400 0.014 0.000 2.362 26 K HA -0.062 4.258 4.320 -0.000 0.000 0.261 26 K C 0.909 177.510 176.600 0.002 0.000 1.195 26 K CA 0.639 56.938 56.287 0.020 0.000 1.233 26 K CB 0.419 32.930 32.500 0.018 0.000 0.795 26 K HN 0.891 nan 8.250 nan 0.000 0.498 27 R N 2.372 122.871 120.500 -0.002 0.000 3.006 27 R HA 0.590 4.930 4.340 -0.000 0.000 0.150 27 R C -0.474 175.799 176.300 -0.044 0.000 1.285 27 R CA -0.890 55.171 56.100 -0.065 0.000 0.813 27 R CB 0.688 30.887 30.300 -0.169 0.000 1.582 27 R HN 0.548 nan 8.270 nan 0.000 0.441 28 R N -1.161 119.246 120.500 -0.154 0.000 2.858 28 R HA 0.346 4.686 4.340 -0.000 0.000 0.252 28 R C -1.853 174.330 176.300 -0.195 0.000 1.063 28 R CA -0.778 55.304 56.100 -0.031 0.000 0.955 28 R CB 0.542 30.843 30.300 0.003 0.000 1.259 28 R HN 0.359 nan 8.270 nan 0.000 0.477 29 F N 3.386 123.336 119.950 0.000 0.000 2.382 29 F HA 0.410 4.937 4.527 -0.000 0.000 0.361 29 F C 0.192 175.990 175.800 -0.004 0.000 1.109 29 F CA -0.991 57.008 58.000 -0.001 0.000 1.031 29 F CB 1.607 40.608 39.000 0.001 0.000 1.234 29 F HN 0.437 nan 8.300 nan 0.000 0.445 30 L N 2.008 123.296 121.223 0.108 0.000 2.334 30 L HA 0.811 5.151 4.340 -0.000 0.000 0.277 30 L C -2.497 174.406 176.870 0.054 0.000 1.075 30 L CA -2.058 52.820 54.840 0.064 0.000 0.804 30 L CB 0.264 42.334 42.059 0.019 0.000 1.174 30 L HN 0.237 nan 8.230 nan 0.000 0.438 31 P HA 0.037 nan 4.420 nan 0.000 0.271 31 P C 0.170 177.455 177.300 -0.025 0.000 1.233 31 P CA -0.292 62.817 63.100 0.014 0.000 0.795 31 P CB 0.459 32.163 31.700 0.007 0.000 0.936 32 N N 0.055 118.729 118.700 -0.043 0.000 2.081 32 N HA -0.050 4.690 4.740 -0.000 0.000 0.191 32 N C 0.183 175.515 175.510 -0.297 0.000 1.053 32 N CA 0.723 53.699 53.050 -0.122 0.000 0.846 32 N CB -0.552 37.904 38.487 -0.051 0.000 1.032 32 N HN 0.331 nan 8.380 nan 0.000 0.431 33 L N -0.878 120.215 121.223 -0.217 0.000 0.658 33 L HA -0.279 4.061 4.340 -0.000 0.000 0.357 33 L C 0.202 176.788 176.870 -0.474 0.000 1.005 33 L CA 0.543 55.265 54.840 -0.197 0.000 1.221 33 L CB -0.560 41.435 42.059 -0.105 0.000 0.022 33 L HN 0.542 nan 8.230 nan 0.000 0.119 34 H N -0.658 118.457 119.070 0.074 0.000 2.872 34 H HA 0.087 4.643 4.556 -0.000 0.000 0.193 34 H C 0.359 175.723 175.328 0.061 0.000 1.020 34 H CA 0.839 56.925 56.048 0.064 0.000 0.884 34 H CB 0.611 30.420 29.762 0.078 0.000 0.896 34 H HN 0.983 nan 8.280 nan 0.000 0.606 35 S N 0.806 116.625 115.700 0.199 0.000 3.030 35 S HA -0.188 4.282 4.470 -0.000 0.000 0.855 35 S C -0.779 173.890 174.600 0.116 0.000 0.973 35 S CA 0.592 58.883 58.200 0.152 0.000 1.342 35 S CB -1.023 62.227 63.200 0.083 0.000 0.961 35 S HN 0.665 nan 8.310 nan 0.000 0.275 36 H N 2.482 121.534 119.070 -0.029 0.000 2.824 36 H HA 0.788 5.344 4.556 -0.000 0.000 0.345 36 H C 0.180 175.312 175.328 -0.326 0.000 1.252 36 H CA -1.022 54.841 56.048 -0.309 0.000 1.246 36 H CB 1.066 30.363 29.762 -0.776 0.000 1.908 36 H HN 0.610 nan 8.280 nan 0.000 0.601 37 R N 2.518 122.696 120.500 -0.537 0.000 2.664 37 R HA 0.165 4.505 4.340 -0.000 0.000 0.281 37 R C -1.257 175.006 176.300 -0.062 0.000 1.383 37 R CA -0.436 55.454 56.100 -0.350 0.000 1.563 37 R CB -0.740 29.165 30.300 -0.659 0.000 1.131 37 R HN 0.355 nan 8.270 nan 0.000 0.599 38 F N 0.887 121.064 119.950 0.379 0.000 2.484 38 F HA 0.110 4.637 4.527 -0.000 0.000 0.360 38 F C 1.076 177.308 175.800 0.721 0.000 1.101 38 F CA -0.108 58.180 58.000 0.480 0.000 1.251 38 F CB 0.629 39.804 39.000 0.292 0.000 1.132 38 F HN 0.276 nan 8.300 nan 0.000 0.570 39 W N 6.244 127.866 121.300 0.536 0.000 2.316 39 W HA 0.357 5.017 4.660 -0.000 0.000 0.339 39 W C 0.805 177.360 176.519 0.059 0.000 1.002 39 W CA -0.941 56.442 57.345 0.062 0.000 1.465 39 W CB 1.148 30.509 29.460 -0.166 0.000 1.300 39 W HN 0.565 nan 8.180 nan 0.000 0.378 40 V N 2.329 122.117 119.914 -0.209 0.000 2.568 40 V HA -0.271 3.849 4.120 -0.000 0.000 0.253 40 V C 1.776 177.492 176.094 -0.631 0.000 1.072 40 V CA 2.317 64.434 62.300 -0.305 0.000 1.084 40 V CB -0.364 31.331 31.823 -0.212 0.000 0.676 40 V HN 0.790 nan 8.190 nan 0.000 0.469 41 E N 0.997 120.316 120.200 -1.469 0.000 4.277 41 E HA -0.423 3.927 4.350 -0.000 0.000 0.189 41 E C 1.807 177.993 176.600 -0.690 0.000 1.264 41 E CA 3.314 58.897 56.400 -1.362 0.000 2.321 41 E CB -2.013 27.288 29.700 -0.666 0.000 1.841 41 E HN 0.983 nan 8.360 nan 0.000 0.373 42 S N 0.835 116.291 115.700 -0.406 0.000 2.359 42 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 42 S C 1.916 176.382 174.600 -0.223 0.000 1.038 42 S CA 2.180 60.239 58.200 -0.235 0.000 1.051 42 S CB -0.511 62.598 63.200 -0.150 0.000 0.944 42 S HN 0.493 nan 8.310 nan 0.000 0.433 43 E N 0.898 120.960 120.200 -0.231 0.000 2.516 43 E HA -0.036 4.314 4.350 -0.000 0.000 0.199 43 E C 0.065 176.534 176.600 -0.219 0.000 1.069 43 E CA 0.277 56.581 56.400 -0.159 0.000 0.876 43 E CB -0.099 29.551 29.700 -0.084 0.000 0.843 43 E HN 0.348 nan 8.360 nan 0.000 0.530 44 K N 0.165 120.303 120.400 -0.436 0.000 3.130 44 K HA -0.211 4.109 4.320 -0.000 0.000 0.282 44 K C -0.398 176.043 176.600 -0.264 0.000 1.145 44 K CA 0.820 56.826 56.287 -0.467 0.000 0.831 44 K CB -1.212 31.235 32.500 -0.088 0.000 1.226 44 K HN 0.196 nan 8.250 nan 0.000 0.478 45 R N -0.806 119.503 120.500 -0.318 0.000 2.732 45 R HA 0.495 4.835 4.340 -0.000 0.000 0.278 45 R C -0.464 176.009 176.300 0.289 0.000 0.976 45 R CA -0.646 55.501 56.100 0.080 0.000 0.963 45 R CB 0.618 30.926 30.300 0.013 0.000 1.150 45 R HN 0.117 nan 8.270 nan 0.000 0.478 46 F N 4.155 124.343 119.950 0.396 0.000 2.975 46 F HA 0.149 4.676 4.527 -0.000 0.000 0.311 46 F C 0.201 176.116 175.800 0.193 0.000 1.239 46 F CA -1.034 57.200 58.000 0.390 0.000 1.282 46 F CB 0.958 40.110 39.000 0.254 0.000 1.071 46 F HN 0.277 nan 8.300 nan 0.000 0.516 47 V N 0.089 120.192 119.914 0.315 0.000 2.644 47 V HA -0.097 4.023 4.120 -0.000 0.000 0.303 47 V C 0.403 176.644 176.094 0.245 0.000 1.058 47 V CA 0.165 62.553 62.300 0.147 0.000 1.228 47 V CB 0.226 32.017 31.823 -0.053 0.000 0.861 47 V HN 0.416 nan 8.190 nan 0.000 0.484 48 T N 7.443 122.087 114.554 0.151 0.000 2.733 48 T HA 0.622 4.972 4.350 -0.000 0.000 0.294 48 T C -0.525 174.283 174.700 0.180 0.000 0.956 48 T CA -0.619 61.567 62.100 0.144 0.000 0.987 48 T CB -0.112 68.774 68.868 0.031 0.000 0.920 48 T HN 0.696 nan 8.240 nan 0.000 0.470 49 L N 4.175 125.584 121.223 0.309 0.000 2.346 49 L HA 0.617 4.957 4.340 -0.000 0.000 0.274 49 L C 0.603 177.627 176.870 0.257 0.000 1.007 49 L CA -1.350 53.655 54.840 0.276 0.000 0.818 49 L CB 1.664 43.909 42.059 0.310 0.000 1.284 49 L HN 0.485 nan 8.230 nan 0.000 0.424 50 R N 1.945 122.547 120.500 0.169 0.000 4.154 50 R HA 0.267 4.607 4.340 -0.000 0.000 0.186 50 R C -0.878 175.511 176.300 0.149 0.000 1.750 50 R CA -0.125 56.057 56.100 0.136 0.000 1.431 50 R CB -0.729 29.623 30.300 0.086 0.000 1.383 50 R HN 0.481 nan 8.270 nan 0.000 0.788 51 V N 1.743 121.793 119.914 0.226 0.000 2.834 51 V HA 0.234 4.354 4.120 -0.000 0.000 0.301 51 V C 0.424 176.611 176.094 0.155 0.000 1.066 51 V CA -0.357 62.068 62.300 0.209 0.000 1.052 51 V CB 1.605 33.632 31.823 0.339 0.000 1.021 51 V HN 0.733 nan 8.190 nan 0.000 0.480 52 S N 2.429 118.191 115.700 0.104 0.000 2.593 52 S HA 0.807 5.277 4.470 -0.000 0.000 0.297 52 S C 0.051 174.704 174.600 0.088 0.000 1.112 52 S CA -0.295 57.941 58.200 0.061 0.000 1.043 52 S CB 1.573 64.789 63.200 0.026 0.000 1.054 52 S HN 1.386 nan 8.310 nan 0.000 0.516 53 A N 2.346 125.221 122.820 0.091 0.000 2.614 53 A HA 0.256 4.576 4.320 -0.000 0.000 0.231 53 A C 1.474 179.102 177.584 0.073 0.000 1.076 53 A CA 0.777 52.880 52.037 0.111 0.000 0.767 53 A CB -0.436 18.633 19.000 0.115 0.000 1.012 53 A HN 1.378 nan 8.150 nan 0.000 0.512 54 K N -0.085 120.355 120.400 0.067 0.000 6.035 54 K HA -0.279 4.041 4.320 -0.000 0.000 0.451 54 K C 1.395 178.020 176.600 0.042 0.000 0.399 54 K CA 2.953 59.268 56.287 0.046 0.000 1.899 54 K CB -2.015 30.507 32.500 0.036 0.000 0.814 54 K HN 1.554 nan 8.250 nan 0.000 0.694 55 G N 0.924 109.751 108.800 0.045 0.000 2.479 55 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 55 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 55 G C 1.697 176.620 174.900 0.039 0.000 1.115 55 G CA 1.295 46.417 45.100 0.036 0.000 0.757 55 G HN 0.474 nan 8.290 nan 0.000 0.560 56 M N -0.728 118.916 119.600 0.074 0.000 2.193 56 M HA 0.103 4.583 4.480 -0.000 0.000 0.265 56 M C 2.653 178.987 176.300 0.057 0.000 1.071 56 M CA 0.825 56.187 55.300 0.102 0.000 1.140 56 M CB -0.114 32.569 32.600 0.138 0.000 1.369 56 M HN 0.039 nan 8.290 nan 0.000 0.423 57 R N -0.056 120.471 120.500 0.045 0.000 2.226 57 R HA -0.144 4.196 4.340 -0.000 0.000 0.246 57 R C 1.922 178.231 176.300 0.015 0.000 1.161 57 R CA 1.147 57.266 56.100 0.031 0.000 0.997 57 R CB -0.601 29.715 30.300 0.027 0.000 0.870 57 R HN 0.252 nan 8.270 nan 0.000 0.465 58 V N 1.109 121.025 119.914 0.004 0.000 2.229 58 V HA -0.253 3.867 4.120 -0.000 0.000 0.243 58 V C 2.196 178.269 176.094 -0.035 0.000 1.042 58 V CA 1.760 64.050 62.300 -0.016 0.000 1.000 58 V CB -0.463 31.346 31.823 -0.024 0.000 0.637 58 V HN 0.246 nan 8.190 nan 0.000 0.446 59 I N 0.841 121.369 120.570 -0.069 0.000 2.248 59 I HA -0.220 3.949 4.170 -0.000 0.000 0.248 59 I C 1.630 177.722 176.117 -0.041 0.000 1.107 59 I CA 1.677 62.906 61.300 -0.119 0.000 1.373 59 I CB -1.521 36.294 38.000 -0.309 0.000 1.055 59 I HN 0.338 nan 8.210 nan 0.000 0.418 60 D N 0.600 121.004 120.400 0.006 0.000 2.336 60 D HA -0.018 4.622 4.640 -0.000 0.000 0.229 60 D C 1.893 178.204 176.300 0.019 0.000 1.061 60 D CA 0.457 54.478 54.000 0.036 0.000 0.875 60 D CB 0.445 41.279 40.800 0.057 0.000 0.904 60 D HN 0.447 nan 8.370 nan 0.000 0.525 61 K N 0.037 120.439 120.400 0.003 0.000 2.735 61 K HA 0.061 4.381 4.320 -0.000 0.000 0.197 61 K C 1.314 177.909 176.600 -0.009 0.000 1.468 61 K CA -0.053 56.234 56.287 0.001 0.000 1.109 61 K CB 0.447 32.949 32.500 0.002 0.000 1.732 61 K HN -0.165 nan 8.250 nan 0.000 0.541 62 K N 0.727 121.116 120.400 -0.018 0.000 2.459 62 K HA 0.074 4.394 4.320 -0.000 0.000 0.193 62 K C -0.279 176.303 176.600 -0.030 0.000 1.030 62 K CA 0.802 57.074 56.287 -0.024 0.000 1.026 62 K CB 0.178 32.661 32.500 -0.029 0.000 0.809 62 K HN 0.437 nan 8.250 nan 0.000 0.504 63 G N 0.297 109.079 108.800 -0.031 0.000 2.770 63 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 63 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 63 G C -0.045 174.821 174.900 -0.056 0.000 1.180 63 G CA -0.519 44.560 45.100 -0.034 0.000 0.767 63 G HN 0.015 nan 8.290 nan 0.000 0.646 64 I N 1.436 121.976 120.570 -0.050 0.000 2.146 64 I HA 0.058 4.228 4.170 -0.000 0.000 0.231 64 I C 2.458 178.540 176.117 -0.058 0.000 1.063 64 I CA 1.918 63.173 61.300 -0.074 0.000 1.340 64 I CB -0.528 37.456 38.000 -0.026 0.000 1.100 64 I HN 0.675 nan 8.210 nan 0.000 0.403 65 D N -0.115 120.263 120.400 -0.036 0.000 2.384 65 D HA -0.134 4.506 4.640 -0.000 0.000 0.222 65 D C 1.736 178.004 176.300 -0.053 0.000 0.976 65 D CA 1.173 55.156 54.000 -0.030 0.000 0.915 65 D CB -1.104 39.675 40.800 -0.034 0.000 0.896 65 D HN 0.349 nan 8.370 nan 0.000 0.523 66 T N -0.381 114.140 114.554 -0.055 0.000 2.809 66 T HA -0.041 4.309 4.350 -0.000 0.000 0.260 66 T C 2.171 176.829 174.700 -0.069 0.000 1.039 66 T CA 0.705 62.770 62.100 -0.058 0.000 1.141 66 T CB -0.345 68.495 68.868 -0.048 0.000 0.869 66 T HN 0.065 nan 8.240 nan 0.000 0.437 67 V N 1.782 121.652 119.914 -0.074 0.000 2.283 67 V HA -0.040 4.080 4.120 -0.000 0.000 0.243 67 V C 2.542 178.583 176.094 -0.088 0.000 1.039 67 V CA 1.298 63.550 62.300 -0.081 0.000 1.016 67 V CB -0.796 30.967 31.823 -0.101 0.000 0.650 67 V HN 0.397 nan 8.190 nan 0.000 0.449 68 L N 0.250 121.432 121.223 -0.069 0.000 2.129 68 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 68 L C 2.682 179.389 176.870 -0.272 0.000 1.087 68 L CA 1.431 56.233 54.840 -0.063 0.000 0.757 68 L CB -0.905 41.245 42.059 0.151 0.000 0.896 68 L HN 0.392 nan 8.230 nan 0.000 0.434 69 A N 0.490 123.202 122.820 -0.180 0.000 1.834 69 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 69 A C 1.306 178.774 177.584 -0.194 0.000 1.203 69 A CA 1.338 53.263 52.037 -0.187 0.000 0.621 69 A CB -0.697 18.235 19.000 -0.113 0.000 0.841 69 A HN 0.548 nan 8.150 nan 0.000 0.446 70 E N -1.233 118.888 120.200 -0.133 0.000 2.569 70 E HA 0.297 4.647 4.350 -0.000 0.000 0.258 70 E C 0.809 177.334 176.600 -0.124 0.000 1.390 70 E CA -0.101 56.235 56.400 -0.107 0.000 1.049 70 E CB 0.251 29.907 29.700 -0.073 0.000 1.009 70 E HN 0.454 nan 8.360 nan 0.000 0.580 71 L N -0.731 120.443 121.223 -0.082 0.000 3.737 71 L HA -0.361 3.978 4.340 -0.000 0.000 0.370 71 L C 1.800 178.620 176.870 -0.084 0.000 0.709 71 L CA 2.921 57.727 54.840 -0.057 0.000 2.983 71 L CB -1.016 41.023 42.059 -0.034 0.000 0.704 71 L HN 0.980 nan 8.230 nan 0.000 0.728 72 R N -0.036 120.348 120.500 -0.194 0.000 2.254 72 R HA 0.266 4.606 4.340 -0.000 0.000 0.195 72 R C 2.014 178.223 176.300 -0.152 0.000 0.957 72 R CA 1.148 57.094 56.100 -0.255 0.000 1.024 72 R CB -0.015 29.915 30.300 -0.616 0.000 0.952 72 R HN 0.520 nan 8.270 nan 0.000 0.484 73 A N 1.515 124.260 122.820 -0.125 0.000 1.935 73 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 73 A C 2.065 179.617 177.584 -0.053 0.000 1.178 73 A CA 0.801 52.788 52.037 -0.083 0.000 0.640 73 A CB -0.357 18.597 19.000 -0.077 0.000 0.825 73 A HN 0.442 nan 8.150 nan 0.000 0.447 74 R N -0.511 119.960 120.500 -0.048 0.000 2.237 74 R HA 0.147 4.487 4.340 -0.000 0.000 0.219 74 R C 1.156 177.446 176.300 -0.017 0.000 1.080 74 R CA 1.345 57.429 56.100 -0.028 0.000 0.995 74 R CB -0.441 29.846 30.300 -0.022 0.000 0.875 74 R HN 0.860 nan 8.270 nan 0.000 0.462 75 G N 0.720 109.509 108.800 -0.019 0.000 2.131 75 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.201 75 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.201 75 G C -0.301 174.610 174.900 0.018 0.000 1.000 75 G CA 0.137 45.236 45.100 -0.001 0.000 0.680 75 G HN 0.557 nan 8.290 nan 0.000 0.514 76 E N 0.591 120.805 120.200 0.022 0.000 2.345 76 E HA 0.573 4.923 4.350 -0.000 0.000 0.259 76 E C 1.940 178.595 176.600 0.092 0.000 1.117 76 E CA 0.038 56.468 56.400 0.049 0.000 0.913 76 E CB 0.491 30.220 29.700 0.048 0.000 1.057 76 E HN 0.385 nan 8.360 nan 0.000 0.432 77 K N 1.946 122.405 120.400 0.098 0.000 1.977 77 K HA -0.290 4.030 4.320 -0.000 0.000 0.231 77 K C 0.247 176.974 176.600 0.213 0.000 1.040 77 K CA 1.536 57.894 56.287 0.118 0.000 1.029 77 K CB -0.703 31.850 32.500 0.089 0.000 0.737 77 K HN 0.593 nan 8.250 nan 0.000 0.446 78 Y N 0.000 120.322 120.300 0.037 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.125 58.100 0.041 0.000 0.000 78 Y CB 0.000 38.474 38.460 0.023 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000