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 1buh_1_B DATA FIRST_RESID 5 DATA SEQUENCE QIYYSDKYDD EEFEYRHVML PKDIAKLVPK THLMSESEWR NLGVQQSQGW DATA SEQUENCE VHYMIHEPEP HILLFRRPLP 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.000 5 Q C 0.000 176.029 176.000 0.049 0.000 0.000 5 Q CA 0.000 55.835 55.803 0.054 0.000 0.000 5 Q CB 0.000 28.766 28.738 0.046 0.000 0.000 6 I N 1.509 122.088 120.570 0.015 0.000 7.071 6 I HA -0.226 3.939 4.170 -0.008 0.000 0.126 6 I C -1.261 174.755 176.117 -0.169 0.000 1.834 6 I CA -0.058 61.180 61.300 -0.102 0.000 2.037 6 I CB -0.607 37.295 38.000 -0.163 0.000 3.591 6 I HN 0.547 nan 8.210 nan 0.000 0.169 7 Y N 8.280 128.446 120.300 -0.224 0.000 2.359 7 Y HA 0.452 4.998 4.550 -0.006 0.000 0.334 7 Y C -0.520 175.187 175.900 -0.321 0.000 1.058 7 Y CA 0.013 58.013 58.100 -0.167 0.000 1.244 7 Y CB 0.500 38.910 38.460 -0.083 0.000 1.187 7 Y HN 0.244 nan 8.280 nan 0.000 0.510 8 Y N 4.844 124.739 120.300 -0.675 0.000 2.335 8 Y HA 0.267 4.813 4.550 -0.007 0.000 0.339 8 Y C 0.645 176.016 175.900 -0.882 0.000 0.987 8 Y CA -0.424 57.328 58.100 -0.580 0.000 1.140 8 Y CB 1.240 39.465 38.460 -0.392 0.000 1.173 8 Y HN 0.708 nan 8.280 nan 0.000 0.486 9 S N 1.842 117.241 115.700 -0.502 0.000 2.600 9 S HA 0.158 4.623 4.470 -0.008 0.000 0.265 9 S C -0.319 174.166 174.600 -0.192 0.000 1.325 9 S CA -0.915 57.056 58.200 -0.381 0.000 1.002 9 S CB 0.478 63.260 63.200 -0.698 0.000 0.921 9 S HN 0.598 nan 8.310 nan 0.000 0.554 10 D N 1.435 121.815 120.400 -0.034 0.000 2.362 10 D HA 0.275 4.910 4.640 -0.008 0.000 0.242 10 D C -0.081 176.305 176.300 0.143 0.000 1.132 10 D CA 0.113 54.144 54.000 0.050 0.000 0.907 10 D CB 0.401 41.266 40.800 0.108 0.000 1.195 10 D HN 0.477 nan 8.370 nan 0.000 0.429 11 K N 0.955 121.413 120.400 0.097 0.000 2.185 11 K HA 0.373 4.688 4.320 -0.008 0.000 0.271 11 K C -0.836 175.908 176.600 0.240 0.000 1.013 11 K CA -0.512 55.823 56.287 0.081 0.000 0.943 11 K CB 0.642 33.198 32.500 0.092 0.000 0.998 11 K HN 0.474 nan 8.250 nan 0.000 0.468 12 Y N -1.220 119.219 120.300 0.232 0.000 2.534 12 Y HA 0.513 5.060 4.550 -0.004 0.000 0.345 12 Y C -1.032 175.081 175.900 0.356 0.000 1.031 12 Y CA -1.480 56.755 58.100 0.227 0.000 1.022 12 Y CB 1.415 39.973 38.460 0.164 0.000 1.292 12 Y HN 0.384 nan 8.280 nan 0.000 0.459 13 D N 1.242 121.878 120.400 0.393 0.000 2.450 13 D HA 0.397 5.032 4.640 -0.008 0.000 0.238 13 D C -0.868 175.646 176.300 0.356 0.000 1.020 13 D CA -0.252 53.974 54.000 0.377 0.000 1.010 13 D CB 1.977 42.908 40.800 0.218 0.000 1.342 13 D HN 0.747 nan 8.370 nan 0.000 0.530 14 D N -1.182 119.437 120.400 0.365 0.000 2.989 14 D HA 0.190 4.826 4.640 -0.008 0.000 0.284 14 D C 0.734 177.144 176.300 0.183 0.000 1.212 14 D CA -0.300 53.866 54.000 0.277 0.000 1.055 14 D CB 0.362 41.368 40.800 0.343 0.000 1.351 14 D HN 0.022 nan 8.370 nan 0.000 0.611 15 E N -0.476 119.810 120.200 0.143 0.000 2.051 15 E HA -0.096 4.250 4.350 -0.008 0.000 0.192 15 E C 1.137 177.736 176.600 -0.002 0.000 0.991 15 E CA 1.927 58.366 56.400 0.065 0.000 0.799 15 E CB -0.016 29.715 29.700 0.052 0.000 0.748 15 E HN 0.683 nan 8.360 nan 0.000 0.449 16 E N -1.880 118.297 120.200 -0.039 0.000 2.630 16 E HA 0.186 4.531 4.350 -0.008 0.000 0.218 16 E C -0.468 175.799 176.600 -0.555 0.000 0.977 16 E CA -0.212 56.015 56.400 -0.290 0.000 1.038 16 E CB 0.330 29.793 29.700 -0.395 0.000 1.051 16 E HN 0.006 nan 8.360 nan 0.000 0.487 17 F N 1.224 121.118 119.950 -0.093 0.000 2.620 17 F HA 0.446 4.969 4.527 -0.007 0.000 0.320 17 F C -0.209 175.423 175.800 -0.279 0.000 1.069 17 F CA -1.106 56.712 58.000 -0.303 0.000 0.953 17 F CB 2.142 40.798 39.000 -0.573 0.000 1.322 17 F HN -0.113 nan 8.300 nan 0.000 0.479 18 E N 0.741 120.819 120.200 -0.203 0.000 2.256 18 E HA 0.588 4.934 4.350 -0.008 0.000 0.267 18 E C -1.919 174.572 176.600 -0.181 0.000 0.892 18 E CA -0.409 55.958 56.400 -0.055 0.000 0.775 18 E CB 1.961 31.634 29.700 -0.045 0.000 1.207 18 E HN 0.550 nan 8.360 nan 0.000 0.420 19 Y N 0.742 121.102 120.300 0.100 0.000 2.715 19 Y HA 0.608 5.155 4.550 -0.005 0.000 0.331 19 Y C -0.542 175.066 175.900 -0.487 0.000 1.197 19 Y CA -0.917 57.121 58.100 -0.103 0.000 1.079 19 Y CB 1.751 39.902 38.460 -0.515 0.000 1.298 19 Y HN 0.701 nan 8.280 nan 0.000 0.477 20 R N -0.248 120.075 120.500 -0.294 0.000 3.112 20 R HA 0.376 4.711 4.340 -0.008 0.000 0.271 20 R C -2.422 173.919 176.300 0.068 0.000 1.008 20 R CA -0.851 55.086 56.100 -0.273 0.000 0.903 20 R CB 0.610 30.621 30.300 -0.482 0.000 1.267 20 R HN 0.790 nan 8.270 nan 0.000 0.514 21 H N 0.338 119.473 119.070 0.108 0.000 2.821 21 H HA 0.820 5.371 4.556 -0.008 0.000 0.373 21 H C -1.274 174.067 175.328 0.021 0.000 1.165 21 H CA -1.176 54.913 56.048 0.068 0.000 1.154 21 H CB 2.105 31.920 29.762 0.087 0.000 1.765 21 H HN 0.344 nan 8.280 nan 0.000 0.549 22 V N 3.522 123.451 119.914 0.024 0.000 2.531 22 V HA 0.261 4.376 4.120 -0.008 0.000 0.301 22 V C 0.203 176.242 176.094 -0.092 0.000 1.034 22 V CA -0.724 61.495 62.300 -0.135 0.000 0.865 22 V CB 1.632 33.327 31.823 -0.212 0.000 0.995 22 V HN 0.730 nan 8.190 nan 0.000 0.424 23 M N 5.782 125.359 119.600 -0.038 0.000 2.157 23 M HA 0.547 5.022 4.480 -0.008 0.000 0.354 23 M C -0.901 175.381 176.300 -0.029 0.000 1.170 23 M CA -0.294 54.980 55.300 -0.043 0.000 1.060 23 M CB 1.303 33.919 32.600 0.027 0.000 1.615 23 M HN 0.405 nan 8.290 nan 0.000 0.460 24 L N 4.230 125.456 121.223 0.005 0.000 2.325 24 L HA 0.539 4.875 4.340 -0.008 0.000 0.279 24 L C -2.211 174.732 176.870 0.123 0.000 1.054 24 L CA -2.024 52.845 54.840 0.049 0.000 0.804 24 L CB 0.823 42.909 42.059 0.044 0.000 1.200 24 L HN 0.322 nan 8.230 nan 0.000 0.436 25 P HA 0.136 nan 4.420 nan 0.000 0.273 25 P C -0.156 177.168 177.300 0.039 0.000 1.250 25 P CA -0.460 62.670 63.100 0.051 0.000 0.793 25 P CB 0.698 32.420 31.700 0.036 0.000 1.011 26 K N 0.338 120.744 120.400 0.009 0.000 2.103 26 K HA -0.129 4.186 4.320 -0.008 0.000 0.207 26 K C 1.369 177.975 176.600 0.010 0.000 1.048 26 K CA 1.645 57.928 56.287 -0.007 0.000 0.930 26 K CB -0.660 31.826 32.500 -0.024 0.000 0.716 26 K HN 0.452 nan 8.250 nan 0.000 0.444 27 D N 0.461 120.871 120.400 0.017 0.000 2.077 27 D HA -0.137 4.499 4.640 -0.008 0.000 0.193 27 D C 1.819 178.138 176.300 0.031 0.000 0.989 27 D CA 1.223 55.236 54.000 0.022 0.000 0.831 27 D CB -0.092 40.721 40.800 0.023 0.000 0.979 27 D HN 0.036 nan 8.370 nan 0.000 0.449 28 I N 1.715 122.308 120.570 0.039 0.000 2.264 28 I HA -0.196 3.970 4.170 -0.008 0.000 0.248 28 I C 2.635 178.785 176.117 0.055 0.000 1.111 28 I CA 0.586 61.916 61.300 0.049 0.000 1.382 28 I CB -1.629 36.402 38.000 0.052 0.000 1.060 28 I HN -0.125 nan 8.210 nan 0.000 0.418 29 A N 0.760 123.614 122.820 0.056 0.000 2.070 29 A HA -0.154 4.161 4.320 -0.008 0.000 0.220 29 A C 2.061 179.677 177.584 0.053 0.000 1.159 29 A CA 1.163 53.240 52.037 0.066 0.000 0.656 29 A CB -0.360 18.689 19.000 0.082 0.000 0.800 29 A HN 0.217 nan 8.150 nan 0.000 0.453 30 K N -0.645 119.779 120.400 0.039 0.000 2.504 30 K HA 0.080 4.396 4.320 -0.008 0.000 0.195 30 K C 0.719 177.343 176.600 0.039 0.000 1.036 30 K CA 0.480 56.786 56.287 0.032 0.000 0.984 30 K CB -0.234 32.279 32.500 0.021 0.000 0.788 30 K HN 0.405 nan 8.250 nan 0.000 0.488 31 L N -0.063 121.191 121.223 0.051 0.000 2.607 31 L HA 0.081 4.416 4.340 -0.008 0.000 0.228 31 L C 0.146 177.062 176.870 0.078 0.000 1.123 31 L CA 0.241 55.116 54.840 0.058 0.000 0.890 31 L CB 0.206 42.302 42.059 0.061 0.000 1.103 31 L HN -0.292 nan 8.230 nan 0.000 0.468 32 V N 0.874 120.839 119.914 0.084 0.000 2.364 32 V HA 0.335 4.450 4.120 -0.008 0.000 0.272 32 V C -1.828 174.329 176.094 0.105 0.000 1.036 32 V CA -1.661 60.708 62.300 0.114 0.000 0.880 32 V CB 0.660 32.549 31.823 0.110 0.000 0.991 32 V HN 0.112 nan 8.190 nan 0.000 0.460 33 P HA 0.132 nan 4.420 nan 0.000 0.268 33 P C 0.763 178.127 177.300 0.107 0.000 1.208 33 P CA -0.346 62.805 63.100 0.085 0.000 0.777 33 P CB 0.793 32.517 31.700 0.039 0.000 0.875 34 K N 1.145 121.585 120.400 0.066 0.000 1.981 34 K HA -0.128 4.188 4.320 -0.008 0.000 0.228 34 K C 0.392 177.029 176.600 0.062 0.000 1.050 34 K CA 2.091 58.410 56.287 0.053 0.000 1.001 34 K CB -0.935 31.582 32.500 0.028 0.000 0.738 34 K HN 0.506 nan 8.250 nan 0.000 0.447 35 T N 0.082 114.677 114.554 0.068 0.000 3.390 35 T HA 0.180 4.525 4.350 -0.008 0.000 0.315 35 T C -1.212 173.550 174.700 0.104 0.000 1.799 35 T CA -0.459 61.672 62.100 0.051 0.000 1.553 35 T CB 0.076 68.955 68.868 0.019 0.000 1.002 35 T HN 0.296 nan 8.240 nan 0.000 0.715 36 H N 1.521 120.595 119.070 0.006 0.000 2.658 36 H HA 0.563 5.114 4.556 -0.008 0.000 0.337 36 H C -0.905 174.424 175.328 0.002 0.000 1.009 36 H CA -0.916 55.142 56.048 0.016 0.000 1.231 36 H CB 0.681 30.474 29.762 0.052 0.000 1.508 36 H HN 0.298 nan 8.280 nan 0.000 0.517 37 L N 5.933 126.833 121.223 -0.540 0.000 2.305 37 L HA 0.338 4.673 4.340 -0.008 0.000 0.281 37 L C 0.119 176.682 176.870 -0.511 0.000 1.085 37 L CA -0.299 54.195 54.840 -0.577 0.000 0.813 37 L CB 0.934 42.742 42.059 -0.418 0.000 1.157 37 L HN 0.578 nan 8.230 nan 0.000 0.436 38 M N 1.816 121.460 119.600 0.073 0.000 2.444 38 M HA 0.342 4.818 4.480 -0.008 0.000 0.319 38 M C 0.256 176.772 176.300 0.361 0.000 1.183 38 M CA -0.398 55.048 55.300 0.244 0.000 1.032 38 M CB 2.004 34.898 32.600 0.490 0.000 1.569 38 M HN 0.656 nan 8.290 nan 0.000 0.468 39 S N -0.269 115.568 115.700 0.229 0.000 2.687 39 S HA 0.312 4.777 4.470 -0.008 0.000 0.283 39 S C 0.599 175.105 174.600 -0.157 0.000 1.170 39 S CA -0.868 57.404 58.200 0.120 0.000 1.008 39 S CB 1.337 64.568 63.200 0.051 0.000 1.026 39 S HN 0.772 nan 8.310 nan 0.000 0.541 40 E N 1.326 121.316 120.200 -0.350 0.000 2.065 40 E HA -0.226 4.120 4.350 -0.008 0.000 0.201 40 E C 2.305 178.340 176.600 -0.942 0.000 1.016 40 E CA 1.951 57.683 56.400 -1.114 0.000 0.818 40 E CB -0.450 28.888 29.700 -0.604 0.000 0.749 40 E HN 0.887 nan 8.360 nan 0.000 0.453 41 S N 0.868 116.314 115.700 -0.424 0.000 2.402 41 S HA -0.235 4.230 4.470 -0.008 0.000 0.233 41 S C 1.773 176.271 174.600 -0.170 0.000 1.030 41 S CA 1.405 59.453 58.200 -0.253 0.000 1.003 41 S CB -0.342 62.783 63.200 -0.125 0.000 0.813 41 S HN 0.280 nan 8.310 nan 0.000 0.477 42 E N 0.815 120.947 120.200 -0.113 0.000 2.051 42 E HA -0.045 4.301 4.350 -0.008 0.000 0.189 42 E C 2.147 178.839 176.600 0.154 0.000 0.979 42 E CA 1.231 57.666 56.400 0.058 0.000 0.803 42 E CB -0.259 29.545 29.700 0.173 0.000 0.761 42 E HN 0.944 nan 8.360 nan 0.000 0.451 43 W N 0.940 122.323 121.300 0.138 0.000 2.518 43 W HA 0.095 4.751 4.660 -0.006 0.000 0.273 43 W C 1.553 178.123 176.519 0.086 0.000 1.247 43 W CA -0.079 57.345 57.345 0.132 0.000 1.288 43 W CB -0.470 29.120 29.460 0.217 0.000 1.107 43 W HN -0.091 nan 8.180 nan 0.000 0.586 44 R N 1.096 121.634 120.500 0.063 0.000 2.115 44 R HA -0.143 4.193 4.340 -0.008 0.000 0.230 44 R C 2.169 178.514 176.300 0.076 0.000 1.111 44 R CA 1.403 57.525 56.100 0.037 0.000 0.976 44 R CB -0.708 29.425 30.300 -0.279 0.000 0.870 44 R HN 0.262 nan 8.270 nan 0.000 0.445 45 N N 1.284 120.011 118.700 0.046 0.000 2.289 45 N HA -0.140 4.596 4.740 -0.008 0.000 0.184 45 N C 1.567 177.134 175.510 0.095 0.000 1.016 45 N CA 0.883 53.967 53.050 0.056 0.000 0.872 45 N CB 0.111 38.624 38.487 0.044 0.000 0.973 45 N HN 0.216 nan 8.380 nan 0.000 0.433 46 L N -0.662 120.649 121.223 0.146 0.000 2.376 46 L HA 0.093 4.428 4.340 -0.008 0.000 0.219 46 L C 1.676 178.625 176.870 0.132 0.000 1.133 46 L CA 0.856 55.781 54.840 0.142 0.000 0.816 46 L CB -0.112 42.053 42.059 0.175 0.000 0.933 46 L HN 0.387 nan 8.230 nan 0.000 0.449 47 G N -0.923 107.969 108.800 0.154 0.000 2.231 47 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.206 47 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.206 47 G C 0.261 175.282 174.900 0.201 0.000 0.996 47 G CA -0.178 45.008 45.100 0.144 0.000 0.645 47 G HN 0.009 nan 8.290 nan 0.000 0.498 48 V N 3.105 123.178 119.914 0.265 0.000 2.420 48 V HA 0.171 4.287 4.120 -0.008 0.000 0.274 48 V C 0.743 177.049 176.094 0.354 0.000 1.003 48 V CA 0.716 63.204 62.300 0.314 0.000 1.092 48 V CB 0.563 32.534 31.823 0.248 0.000 1.002 48 V HN 0.464 nan 8.190 nan 0.000 0.473 49 Q N 5.392 125.342 119.800 0.249 0.000 2.322 49 Q HA 0.552 4.887 4.340 -0.008 0.000 0.256 49 Q C -0.379 175.602 176.000 -0.032 0.000 0.960 49 Q CA -0.113 55.752 55.803 0.103 0.000 0.934 49 Q CB 1.672 30.408 28.738 -0.003 0.000 1.200 49 Q HN 0.755 nan 8.270 nan 0.000 0.435 50 Q N 0.781 120.637 119.800 0.094 0.000 2.522 50 Q HA 0.300 4.636 4.340 -0.008 0.000 0.285 50 Q C -1.194 174.943 176.000 0.229 0.000 0.982 50 Q CA -0.338 55.469 55.803 0.006 0.000 0.805 50 Q CB 2.510 31.092 28.738 -0.259 0.000 1.457 50 Q HN 0.642 nan 8.270 nan 0.000 0.394 51 S N 0.387 116.254 115.700 0.279 0.000 2.596 51 S HA 0.075 4.540 4.470 -0.008 0.000 0.260 51 S C -0.579 174.221 174.600 0.332 0.000 1.336 51 S CA -0.269 58.089 58.200 0.263 0.000 0.993 51 S CB 0.490 63.820 63.200 0.217 0.000 0.923 51 S HN 0.497 nan 8.310 nan 0.000 0.567 52 Q N 0.622 120.522 119.800 0.167 0.000 2.299 52 Q HA 0.544 4.879 4.340 -0.008 0.000 0.246 52 Q C 0.872 176.901 176.000 0.049 0.000 0.935 52 Q CA -0.197 55.687 55.803 0.135 0.000 0.887 52 Q CB 0.760 29.528 28.738 0.049 0.000 1.223 52 Q HN 1.030 nan 8.270 nan 0.000 0.439 53 G N 1.002 109.844 108.800 0.070 0.000 2.307 53 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.210 53 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.210 53 G C -0.647 174.217 174.900 -0.060 0.000 1.005 53 G CA -0.452 44.607 45.100 -0.068 0.000 0.634 53 G HN 0.656 nan 8.290 nan 0.000 0.496 54 W N 0.996 122.395 121.300 0.165 0.000 2.210 54 W HA 0.505 5.161 4.660 -0.007 0.000 0.330 54 W C 0.314 177.048 176.519 0.358 0.000 1.334 54 W CA -0.357 57.076 57.345 0.148 0.000 1.227 54 W CB 1.142 30.509 29.460 -0.154 0.000 1.178 54 W HN 0.127 nan 8.180 nan 0.000 0.560 55 V N 3.928 124.233 119.914 0.652 0.000 2.444 55 V HA 0.034 4.150 4.120 -0.008 0.000 0.294 55 V C -0.195 176.314 176.094 0.692 0.000 1.022 55 V CA -1.111 61.555 62.300 0.609 0.000 0.850 55 V CB 1.039 33.072 31.823 0.350 0.000 0.992 55 V HN 0.343 nan 8.190 nan 0.000 0.426 56 H N 5.171 124.523 119.070 0.470 0.000 3.232 56 H HA 0.137 4.688 4.556 -0.008 0.000 0.254 56 H C 0.297 175.661 175.328 0.061 0.000 1.213 56 H CA -0.535 55.511 56.048 -0.002 0.000 1.503 56 H CB 0.142 29.926 29.762 0.038 0.000 1.563 56 H HN 0.728 nan 8.280 nan 0.000 0.490 57 Y N 2.651 122.940 120.300 -0.019 0.000 2.458 57 Y HA 0.384 4.929 4.550 -0.008 0.000 0.254 57 Y C -0.037 175.782 175.900 -0.135 0.000 1.120 57 Y CA -0.690 57.360 58.100 -0.083 0.000 1.282 57 Y CB 0.484 38.919 38.460 -0.041 0.000 1.109 57 Y HN 0.408 nan 8.280 nan 0.000 0.526 58 M N 0.947 120.081 119.600 -0.777 0.000 2.520 58 M HA 0.515 4.990 4.480 -0.008 0.000 0.280 58 M C -2.381 173.675 176.300 -0.406 0.000 1.232 58 M CA -0.721 54.231 55.300 -0.580 0.000 0.892 58 M CB 2.807 34.925 32.600 -0.804 0.000 1.728 58 M HN 0.040 nan 8.290 nan 0.000 0.475 59 I N 2.463 122.893 120.570 -0.233 0.000 2.468 59 I HA 0.272 4.437 4.170 -0.008 0.000 0.285 59 I C -0.750 175.327 176.117 -0.067 0.000 1.039 59 I CA -0.685 60.544 61.300 -0.118 0.000 1.074 59 I CB 1.750 39.696 38.000 -0.090 0.000 1.228 59 I HN 0.633 nan 8.210 nan 0.000 0.436 60 H N 6.319 125.314 119.070 -0.125 0.000 2.911 60 H HA 0.144 4.695 4.556 -0.008 0.000 0.273 60 H C 0.658 175.948 175.328 -0.063 0.000 1.157 60 H CA -0.073 55.915 56.048 -0.099 0.000 1.402 60 H CB 1.030 30.721 29.762 -0.117 0.000 1.463 60 H HN 0.655 nan 8.280 nan 0.000 0.475 61 E N 4.541 124.523 120.200 -0.362 0.000 2.114 61 E HA -0.154 4.192 4.350 -0.008 0.000 0.199 61 E C -0.894 175.559 176.600 -0.246 0.000 1.008 61 E CA 1.634 57.883 56.400 -0.252 0.000 0.810 61 E CB -0.536 29.047 29.700 -0.195 0.000 0.739 61 E HN 0.654 nan 8.360 nan 0.000 0.456 62 P HA -0.075 nan 4.420 nan 0.000 0.225 62 P C -0.752 176.546 177.300 -0.004 0.000 1.148 62 P CA 1.129 64.123 63.100 -0.177 0.000 0.779 62 P CB 0.238 31.842 31.700 -0.160 0.000 0.780 63 E N -0.615 119.616 120.200 0.053 0.000 3.386 63 E HA 0.117 4.462 4.350 -0.008 0.000 0.236 63 E C -2.021 174.653 176.600 0.124 0.000 1.227 63 E CA -1.359 55.155 56.400 0.190 0.000 0.970 63 E CB 0.817 30.631 29.700 0.189 0.000 1.343 63 E HN 0.243 nan 8.360 nan 0.000 0.397 64 P HA -0.160 nan 4.420 nan 0.000 0.239 64 P C 0.545 177.901 177.300 0.094 0.000 1.184 64 P CA 0.982 64.126 63.100 0.072 0.000 0.760 64 P CB -0.210 31.524 31.700 0.057 0.000 0.884 65 H N -2.287 116.778 119.070 -0.008 0.000 2.551 65 H HA 0.254 4.805 4.556 -0.009 0.000 0.271 65 H C 0.568 175.882 175.328 -0.024 0.000 0.984 65 H CA -0.517 55.523 56.048 -0.013 0.000 1.164 65 H CB -0.160 29.596 29.762 -0.009 0.000 1.437 65 H HN -0.064 nan 8.280 nan 0.000 0.550 66 I N 2.742 123.064 120.570 -0.414 0.000 2.312 66 I HA 0.180 4.345 4.170 -0.008 0.000 0.290 66 I C -0.287 175.693 176.117 -0.228 0.000 1.008 66 I CA -0.708 60.397 61.300 -0.325 0.000 1.226 66 I CB 1.403 39.231 38.000 -0.286 0.000 1.371 66 I HN 0.296 nan 8.210 nan 0.000 0.468 67 L N 7.075 128.138 121.223 -0.266 0.000 2.265 67 L HA 0.413 4.749 4.340 -0.008 0.000 0.288 67 L C -0.227 176.297 176.870 -0.576 0.000 1.058 67 L CA -0.551 53.972 54.840 -0.528 0.000 0.809 67 L CB 1.015 42.690 42.059 -0.639 0.000 1.179 67 L HN 0.370 nan 8.230 nan 0.000 0.429 68 L N 4.449 125.336 121.223 -0.559 0.000 2.257 68 L HA 0.410 4.745 4.340 -0.008 0.000 0.290 68 L C -0.620 175.964 176.870 -0.477 0.000 1.044 68 L CA -0.116 54.494 54.840 -0.384 0.000 0.810 68 L CB 0.554 42.391 42.059 -0.370 0.000 1.193 68 L HN 0.332 nan 8.230 nan 0.000 0.425 69 F N 2.768 122.838 119.950 0.200 0.000 2.443 69 F HA 0.648 5.170 4.527 -0.007 0.000 0.335 69 F C 0.356 176.499 175.800 0.572 0.000 1.104 69 F CA -0.589 57.604 58.000 0.320 0.000 1.013 69 F CB 1.557 40.511 39.000 -0.077 0.000 1.136 69 F HN 0.375 nan 8.300 nan 0.000 0.470 70 R N 2.152 123.075 120.500 0.705 0.000 2.807 70 R HA 0.805 5.141 4.340 -0.008 0.000 0.276 70 R C -1.427 174.919 176.300 0.078 0.000 0.979 70 R CA -0.968 55.163 56.100 0.052 0.000 0.928 70 R CB 2.087 31.903 30.300 -0.807 0.000 1.191 70 R HN 0.846 nan 8.270 nan 0.000 0.471 71 R N 3.448 123.826 120.500 -0.204 0.000 2.560 71 R HA 0.319 4.654 4.340 -0.008 0.000 0.267 71 R C -2.798 173.410 176.300 -0.153 0.000 1.150 71 R CA -1.592 54.314 56.100 -0.323 0.000 0.997 71 R CB 2.114 31.772 30.300 -1.070 0.000 1.250 71 R HN 0.453 nan 8.270 nan 0.000 0.433 72 P HA 0.009 nan 4.420 nan 0.000 0.268 72 P C -0.750 176.376 177.300 -0.289 0.000 1.205 72 P CA -0.365 62.554 63.100 -0.301 0.000 0.771 72 P CB 0.739 32.265 31.700 -0.290 0.000 0.858 73 L N 5.360 126.395 121.223 -0.313 0.000 2.399 73 L HA 0.449 4.784 4.340 -0.008 0.000 0.266 73 L C -1.333 175.428 176.870 -0.183 0.000 1.114 73 L CA -1.632 53.083 54.840 -0.208 0.000 0.804 73 L CB -1.253 40.708 42.059 -0.164 0.000 1.146 73 L HN 0.390 nan 8.230 nan 0.000 0.451 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 74 P CB 0.000 31.653 31.700 -0.078 0.000 0.726