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 2iyj_1_B DATA FIRST_RESID -3 DATA SEQUENCE VDQADDAAIQ QTLAKMGIKS SDIQPAPVAG MKTVLTNSGV LYITDDGKHI DATA SEQUENCE IQGPMYDVSG TAPVNVTNKM LLKQL 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 -3 V HA 0.000 nan 4.120 nan 0.000 0.000 -3 V C 0.000 176.096 176.094 0.004 0.000 0.000 -3 V CA 0.000 62.303 62.300 0.005 0.000 0.000 -3 V CB 0.000 31.825 31.823 0.004 0.000 0.000 -2 D N 2.396 122.798 120.400 0.005 0.000 2.383 -2 D HA 0.260 4.888 4.640 -0.019 0.000 0.248 -2 D C 1.118 177.420 176.300 0.003 0.000 1.170 -2 D CA 0.218 54.220 54.000 0.004 0.000 0.977 -2 D CB 1.348 42.150 40.800 0.004 0.000 1.120 -2 D HN 0.306 nan 8.370 nan 0.000 0.481 -1 Q N 0.389 120.190 119.800 0.002 0.000 2.096 -1 Q HA -0.169 4.160 4.340 -0.019 0.000 0.204 -1 Q C 2.239 178.240 176.000 0.001 0.000 0.982 -1 Q CA 2.115 57.919 55.803 0.001 0.000 0.850 -1 Q CB -1.001 27.737 28.738 0.000 0.000 0.901 -1 Q HN 0.680 nan 8.270 nan 0.000 0.422 0 A N 0.782 123.603 122.820 0.003 0.000 1.898 0 A HA -0.179 4.130 4.320 -0.019 0.000 0.216 0 A C 1.953 179.540 177.584 0.005 0.000 1.181 0 A CA 1.810 53.849 52.037 0.003 0.000 0.620 0 A CB -0.696 18.307 19.000 0.004 0.000 0.819 0 A HN 0.641 nan 8.150 nan 0.000 0.442 1 D N 0.212 120.615 120.400 0.006 0.000 2.117 1 D HA -0.109 4.519 4.640 -0.019 0.000 0.198 1 D C 1.335 177.638 176.300 0.005 0.000 0.982 1 D CA 1.399 55.404 54.000 0.008 0.000 0.828 1 D CB -0.494 40.313 40.800 0.011 0.000 0.967 1 D HN 0.350 nan 8.370 nan 0.000 0.464 2 D N 0.500 120.901 120.400 0.002 0.000 2.117 2 D HA -0.088 4.540 4.640 -0.019 0.000 0.197 2 D C 2.022 178.321 176.300 -0.003 0.000 0.987 2 D CA 1.352 55.351 54.000 -0.002 0.000 0.829 2 D CB -0.320 40.478 40.800 -0.003 0.000 0.961 2 D HN 0.136 nan 8.370 nan 0.000 0.460 3 A N 0.854 123.673 122.820 -0.002 0.000 1.877 3 A HA -0.071 4.238 4.320 -0.019 0.000 0.216 3 A C 2.302 179.884 177.584 -0.003 0.000 1.186 3 A CA 2.355 54.391 52.037 -0.003 0.000 0.620 3 A CB -0.849 18.150 19.000 -0.002 0.000 0.822 3 A HN 0.238 nan 8.150 nan 0.000 0.443 4 A N -0.117 122.702 122.820 -0.000 0.000 1.877 4 A HA -0.093 4.215 4.320 -0.019 0.000 0.216 4 A C 2.134 179.717 177.584 -0.002 0.000 1.186 4 A CA 1.608 53.645 52.037 0.000 0.000 0.620 4 A CB -0.625 18.378 19.000 0.005 0.000 0.822 4 A HN 0.502 nan 8.150 nan 0.000 0.443 5 I N -0.737 119.832 120.570 -0.001 0.000 2.252 5 I HA -0.293 3.865 4.170 -0.019 0.000 0.245 5 I C 2.800 178.912 176.117 -0.010 0.000 1.102 5 I CA 1.460 62.758 61.300 -0.004 0.000 1.385 5 I CB -0.403 37.595 38.000 -0.004 0.000 1.064 5 I HN 0.424 nan 8.210 nan 0.000 0.414 6 Q N 0.154 119.948 119.800 -0.010 0.000 2.079 6 Q HA -0.281 4.047 4.340 -0.019 0.000 0.200 6 Q C 2.249 178.242 176.000 -0.011 0.000 0.974 6 Q CA 1.579 57.375 55.803 -0.011 0.000 0.840 6 Q CB -0.183 28.549 28.738 -0.010 0.000 0.898 6 Q HN 0.506 nan 8.270 nan 0.000 0.430 7 Q N -0.052 119.743 119.800 -0.009 0.000 2.084 7 Q HA -0.171 4.157 4.340 -0.019 0.000 0.202 7 Q C 1.742 177.735 176.000 -0.012 0.000 0.978 7 Q CA 1.744 57.542 55.803 -0.009 0.000 0.844 7 Q CB 0.074 28.807 28.738 -0.008 0.000 0.898 7 Q HN 0.278 nan 8.270 nan 0.000 0.426 8 T N 1.312 115.858 114.554 -0.013 0.000 2.643 8 T HA -0.123 4.215 4.350 -0.019 0.000 0.264 8 T C 1.830 176.520 174.700 -0.017 0.000 1.045 8 T CA 1.432 63.522 62.100 -0.017 0.000 1.155 8 T CB -0.346 68.511 68.868 -0.018 0.000 0.863 8 T HN 0.250 nan 8.240 nan 0.000 0.420 9 L N 0.826 122.039 121.223 -0.016 0.000 2.051 9 L HA -0.236 4.092 4.340 -0.019 0.000 0.214 9 L C 2.960 179.821 176.870 -0.015 0.000 1.076 9 L CA 1.593 56.423 54.840 -0.016 0.000 0.758 9 L CB -0.668 41.380 42.059 -0.018 0.000 0.890 9 L HN 0.267 nan 8.230 nan 0.000 0.433 10 A N -0.421 122.391 122.820 -0.013 0.000 1.930 10 A HA -0.169 4.139 4.320 -0.019 0.000 0.217 10 A C 2.477 180.054 177.584 -0.012 0.000 1.175 10 A CA 1.675 53.705 52.037 -0.012 0.000 0.627 10 A CB -0.345 18.649 19.000 -0.011 0.000 0.815 10 A HN 0.251 nan 8.150 nan 0.000 0.443 11 K N -1.895 118.498 120.400 -0.013 0.000 2.211 11 K HA -0.011 4.298 4.320 -0.019 0.000 0.203 11 K C 2.302 178.894 176.600 -0.014 0.000 1.050 11 K CA 1.650 57.929 56.287 -0.013 0.000 0.945 11 K CB -1.061 31.430 32.500 -0.015 0.000 0.732 11 K HN 0.806 nan 8.250 nan 0.000 0.451 12 M N -0.950 118.642 119.600 -0.015 0.000 2.541 12 M HA 0.431 4.899 4.480 -0.019 0.000 0.252 12 M C 1.858 178.151 176.300 -0.012 0.000 1.125 12 M CA 1.552 56.843 55.300 -0.014 0.000 1.091 12 M CB -0.885 31.706 32.600 -0.015 0.000 1.420 12 M HN 0.676 nan 8.290 nan 0.000 0.486 13 G N 0.701 109.494 108.800 -0.011 0.000 2.132 13 G HA2 -0.107 3.841 3.960 -0.019 0.000 0.228 13 G HA3 -0.107 3.841 3.960 -0.019 0.000 0.228 13 G C 0.152 175.046 174.900 -0.011 0.000 1.000 13 G CA 0.299 45.393 45.100 -0.010 0.000 0.693 13 G HN 1.577 nan 8.290 nan 0.000 0.515 14 I N -1.173 119.390 120.570 -0.013 0.000 2.404 14 I HA 0.810 4.968 4.170 -0.019 0.000 0.293 14 I C 0.676 176.783 176.117 -0.016 0.000 0.992 14 I CA 0.145 61.437 61.300 -0.014 0.000 1.149 14 I CB 1.296 39.287 38.000 -0.016 0.000 1.315 14 I HN 0.147 nan 8.210 nan 0.000 0.446 15 K N 4.821 125.211 120.400 -0.016 0.000 2.183 15 K HA 0.557 4.865 4.320 -0.019 0.000 0.218 15 K C 1.057 177.647 176.600 -0.016 0.000 1.025 15 K CA 0.918 57.197 56.287 -0.015 0.000 0.944 15 K CB -1.109 nan 32.500 nan 0.000 0.936 15 K HN 0.853 nan 8.250 nan 0.000 0.460 16 S N 0.239 115.929 115.700 -0.017 0.000 2.645 16 S HA 0.624 5.082 4.470 -0.019 0.000 0.266 16 S C 0.448 175.034 174.600 -0.023 0.000 1.258 16 S CA 0.160 58.349 58.200 -0.018 0.000 0.990 16 S CB 0.310 nan 63.200 nan 0.000 0.967 16 S HN 1.470 nan 8.310 nan 0.000 0.556 17 S N -0.310 115.375 115.700 -0.025 0.000 2.615 17 S HA 0.623 5.081 4.470 -0.019 0.000 0.268 17 S C -2.196 172.386 174.600 -0.030 0.000 1.146 17 S CA -0.758 57.422 58.200 -0.032 0.000 0.818 17 S CB 1.542 64.721 63.200 -0.035 0.000 1.111 17 S HN 0.678 nan 8.310 nan 0.000 0.465 18 D N 0.254 120.632 120.400 -0.038 0.000 2.696 18 D HA 0.575 5.204 4.640 -0.019 0.000 0.251 18 D C -1.225 175.049 176.300 -0.043 0.000 1.188 18 D CA -0.380 53.599 54.000 -0.034 0.000 0.876 18 D CB 1.209 41.990 40.800 -0.033 0.000 1.334 18 D HN 0.651 nan 8.370 nan 0.000 0.540 19 I N 3.572 124.122 120.570 -0.033 0.000 2.339 19 I HA 0.295 4.454 4.170 -0.019 0.000 0.290 19 I C 0.078 176.180 176.117 -0.024 0.000 0.994 19 I CA -0.613 60.666 61.300 -0.034 0.000 1.191 19 I CB 1.372 39.358 38.000 -0.024 0.000 1.343 19 I HN 0.161 nan 8.210 nan 0.000 0.458 20 Q N 6.512 126.296 119.800 -0.026 0.000 2.458 20 Q HA 0.557 4.885 4.340 -0.019 0.000 0.282 20 Q C -2.542 173.464 176.000 0.009 0.000 1.106 20 Q CA -1.983 53.813 55.803 -0.010 0.000 0.814 20 Q CB 2.127 30.855 28.738 -0.016 0.000 1.425 20 Q HN 0.230 nan 8.270 nan 0.000 0.437 21 P HA 0.195 nan 4.420 nan 0.000 0.271 21 P C -1.332 176.009 177.300 0.068 0.000 1.233 21 P CA 0.057 63.178 63.100 0.036 0.000 0.789 21 P CB 0.516 32.233 31.700 0.028 0.000 0.951 22 A N 2.018 124.890 122.820 0.086 0.000 2.454 22 A HA 0.622 4.930 4.320 -0.019 0.000 0.302 22 A C -2.183 175.435 177.584 0.056 0.000 1.079 22 A CA -1.217 50.894 52.037 0.124 0.000 0.731 22 A CB 0.811 19.938 19.000 0.212 0.000 1.299 22 A HN 0.433 nan 8.150 nan 0.000 0.413 23 P HA 0.205 nan 4.420 nan 0.000 0.255 23 P C -0.677 176.614 177.300 -0.014 0.000 1.427 23 P CA 0.309 63.411 63.100 0.003 0.000 0.863 23 P CB -0.053 31.643 31.700 -0.007 0.000 1.444 24 V N 0.584 120.490 119.914 -0.013 0.000 2.483 24 V HA 0.539 4.647 4.120 -0.019 0.000 0.297 24 V C 0.470 176.565 176.094 0.002 0.000 1.027 24 V CA -1.414 60.874 62.300 -0.020 0.000 0.855 24 V CB 1.536 33.328 31.823 -0.053 0.000 0.995 24 V HN 0.144 nan 8.190 nan 0.000 0.424 25 A N 3.435 126.255 122.820 0.000 0.000 2.540 25 A HA 0.522 4.830 4.320 -0.019 0.000 0.239 25 A C 1.483 179.074 177.584 0.012 0.000 1.061 25 A CA 0.888 52.929 52.037 0.007 0.000 0.758 25 A CB -0.286 18.715 19.000 0.003 0.000 0.991 25 A HN 2.314 nan 8.150 nan 0.000 0.502 26 G N 0.565 109.376 108.800 0.019 0.000 2.175 26 G HA2 -0.146 3.802 3.960 -0.019 0.000 0.244 26 G HA3 -0.146 3.802 3.960 -0.019 0.000 0.244 26 G C 0.016 174.939 174.900 0.039 0.000 0.982 26 G CA 0.756 45.870 45.100 0.024 0.000 0.641 26 G HN 2.030 nan 8.290 nan 0.000 0.527 27 M N -2.206 117.424 119.600 0.050 0.000 2.622 27 M HA 0.916 5.384 4.480 -0.019 0.000 0.276 27 M C -1.355 175.002 176.300 0.095 0.000 1.265 27 M CA -1.223 54.124 55.300 0.080 0.000 0.850 27 M CB 1.966 34.629 32.600 0.104 0.000 1.720 27 M HN -0.153 nan 8.290 nan 0.000 0.465 28 K N 0.844 121.306 120.400 0.104 0.000 2.395 28 K HA 0.580 4.888 4.320 -0.019 0.000 0.247 28 K C -1.182 175.453 176.600 0.058 0.000 0.973 28 K CA -0.736 55.600 56.287 0.080 0.000 0.828 28 K CB 2.324 34.841 32.500 0.029 0.000 1.272 28 K HN 0.850 nan 8.250 nan 0.000 0.439 29 T N 1.213 115.764 114.554 -0.005 0.000 2.729 29 T HA 0.306 4.644 4.350 -0.019 0.000 0.296 29 T C -0.118 174.462 174.700 -0.200 0.000 0.928 29 T CA -0.469 61.496 62.100 -0.226 0.000 1.045 29 T CB 0.295 69.098 68.868 -0.108 0.000 0.902 29 T HN 0.142 nan 8.240 nan 0.000 0.500 30 V N 5.962 125.713 119.914 -0.272 0.000 2.350 30 V HA 0.349 4.457 4.120 -0.019 0.000 0.285 30 V C 0.022 176.014 176.094 -0.171 0.000 1.014 30 V CA -0.924 61.277 62.300 -0.166 0.000 0.831 30 V CB 1.101 32.853 31.823 -0.118 0.000 1.000 30 V HN 0.759 nan 8.190 nan 0.000 0.433 31 L N 5.507 126.657 121.223 -0.121 0.000 2.278 31 L HA 0.614 4.943 4.340 -0.019 0.000 0.287 31 L C 0.642 177.469 176.870 -0.072 0.000 1.072 31 L CA 0.081 54.861 54.840 -0.099 0.000 0.819 31 L CB 0.971 42.985 42.059 -0.075 0.000 1.176 31 L HN 0.805 nan 8.230 nan 0.000 0.435 32 T N -1.382 113.131 114.554 -0.067 0.000 2.907 32 T HA 0.270 4.609 4.350 -0.019 0.000 0.290 32 T C 0.580 175.257 174.700 -0.038 0.000 1.066 32 T CA -0.845 61.227 62.100 -0.047 0.000 1.012 32 T CB 1.437 70.279 68.868 -0.045 0.000 1.184 32 T HN 0.542 nan 8.240 nan 0.000 0.522 33 N N 0.082 118.766 118.700 -0.028 0.000 2.571 33 N HA 0.037 4.765 4.740 -0.019 0.000 0.189 33 N C 0.720 176.218 175.510 -0.019 0.000 1.154 33 N CA 0.086 53.123 53.050 -0.021 0.000 0.907 33 N CB 0.067 38.544 38.487 -0.017 0.000 0.977 33 N HN 0.423 nan 8.380 nan 0.000 0.449 34 S N 0.177 115.864 115.700 -0.021 0.000 2.574 34 S HA 0.368 4.826 4.470 -0.019 0.000 0.242 34 S C 0.617 175.205 174.600 -0.020 0.000 0.982 34 S CA -0.110 58.080 58.200 -0.017 0.000 0.977 34 S CB 0.464 63.655 63.200 -0.015 0.000 0.814 34 S HN 0.576 nan 8.310 nan 0.000 0.464 35 G N 0.677 109.461 108.800 -0.028 0.000 2.592 35 G HA2 -0.132 3.816 3.960 -0.019 0.000 0.684 35 G HA3 -0.132 3.816 3.960 -0.019 0.000 0.684 35 G C -0.848 174.013 174.900 -0.065 0.000 1.291 35 G CA -0.951 44.128 45.100 -0.035 0.000 0.891 35 G HN 0.254 nan 8.290 nan 0.000 0.544 36 V N 0.904 120.768 119.914 -0.084 0.000 2.461 36 V HA 0.574 4.682 4.120 -0.019 0.000 0.275 36 V C 0.818 176.790 176.094 -0.204 0.000 1.047 36 V CA -0.126 62.072 62.300 -0.170 0.000 0.955 36 V CB 0.863 32.574 31.823 -0.187 0.000 0.988 36 V HN 0.645 nan 8.190 nan 0.000 0.471 37 L N 5.245 126.304 121.223 -0.274 0.000 2.346 37 L HA 0.547 4.875 4.340 -0.019 0.000 0.276 37 L C -1.193 175.459 176.870 -0.363 0.000 1.006 37 L CA -0.740 53.985 54.840 -0.192 0.000 0.817 37 L CB 1.816 43.822 42.059 -0.090 0.000 1.272 37 L HN 0.493 nan 8.230 nan 0.000 0.421 38 Y N 3.552 123.851 120.300 -0.000 0.000 2.367 38 Y HA 0.493 5.036 4.550 -0.012 0.000 0.342 38 Y C 0.187 176.097 175.900 0.016 0.000 0.979 38 Y CA -0.321 57.781 58.100 0.003 0.000 1.161 38 Y CB 0.995 39.454 38.460 -0.002 0.000 1.155 38 Y HN 0.297 nan 8.280 nan 0.000 0.503 39 I N 3.536 124.163 120.570 0.095 0.000 2.433 39 I HA 0.265 4.424 4.170 -0.019 0.000 0.292 39 I C 0.106 176.274 176.117 0.085 0.000 1.001 39 I CA -1.062 60.282 61.300 0.074 0.000 1.119 39 I CB 1.956 39.970 38.000 0.023 0.000 1.289 39 I HN 0.544 nan 8.210 nan 0.000 0.438 40 T N -0.014 114.599 114.554 0.097 0.000 2.932 40 T HA 0.039 4.377 4.350 -0.019 0.000 0.312 40 T C 0.712 175.449 174.700 0.061 0.000 1.071 40 T CA -0.511 61.641 62.100 0.086 0.000 1.128 40 T CB 0.948 69.885 68.868 0.115 0.000 0.984 40 T HN 0.470 nan 8.240 nan 0.000 0.549 41 D N 1.480 121.910 120.400 0.050 0.000 2.221 41 D HA -0.096 4.533 4.640 -0.019 0.000 0.204 41 D C 1.607 177.925 176.300 0.031 0.000 0.982 41 D CA 1.405 55.426 54.000 0.035 0.000 0.857 41 D CB -0.264 40.554 40.800 0.030 0.000 0.934 41 D HN 0.898 nan 8.370 nan 0.000 0.475 42 D N -0.963 119.460 120.400 0.039 0.000 2.355 42 D HA 0.082 4.710 4.640 -0.019 0.000 0.218 42 D C 1.582 177.897 176.300 0.026 0.000 1.004 42 D CA 0.819 54.839 54.000 0.034 0.000 0.880 42 D CB -0.329 40.497 40.800 0.043 0.000 0.911 42 D HN 0.178 nan 8.370 nan 0.000 0.528 43 G N 0.517 109.335 108.800 0.030 0.000 2.148 43 G HA2 -0.380 3.568 3.960 -0.019 0.000 0.254 43 G HA3 -0.380 3.568 3.960 -0.019 0.000 0.254 43 G C 0.992 175.887 174.900 -0.009 0.000 0.981 43 G CA 0.551 45.658 45.100 0.012 0.000 0.670 43 G HN 0.472 nan 8.290 nan 0.000 0.528 44 K N -0.745 119.655 120.400 -0.001 0.000 2.356 44 K HA 0.186 4.495 4.320 -0.019 0.000 0.195 44 K C 0.413 176.804 176.600 -0.348 0.000 1.037 44 K CA 0.549 56.762 56.287 -0.122 0.000 1.014 44 K CB 0.336 32.795 32.500 -0.068 0.000 0.815 44 K HN 0.639 nan 8.250 nan 0.000 0.507 45 H N -0.720 118.360 119.070 0.016 0.000 2.771 45 H HA 0.422 4.966 4.556 -0.021 0.000 0.361 45 H C -1.103 174.241 175.328 0.028 0.000 1.108 45 H CA -0.573 55.487 56.048 0.021 0.000 1.201 45 H CB 1.881 31.657 29.762 0.023 0.000 1.681 45 H HN -0.124 nan 8.280 nan 0.000 0.534 46 I N 3.829 124.479 120.570 0.132 0.000 2.465 46 I HA 0.372 4.530 4.170 -0.019 0.000 0.291 46 I C -0.648 175.538 176.117 0.115 0.000 1.014 46 I CA -0.588 60.772 61.300 0.099 0.000 1.093 46 I CB 1.767 39.797 38.000 0.049 0.000 1.267 46 I HN 0.367 nan 8.210 nan 0.000 0.431 47 I N 5.195 125.843 120.570 0.131 0.000 2.389 47 I HA 0.287 4.446 4.170 -0.019 0.000 0.288 47 I C -0.060 176.150 176.117 0.154 0.000 0.999 47 I CA -0.594 60.783 61.300 0.128 0.000 1.129 47 I CB 1.668 39.739 38.000 0.118 0.000 1.288 47 I HN 0.586 nan 8.210 nan 0.000 0.444 48 Q N 3.751 123.617 119.800 0.110 0.000 2.337 48 Q HA 0.316 4.645 4.340 -0.019 0.000 0.270 48 Q C 0.474 176.567 176.000 0.154 0.000 1.002 48 Q CA -0.038 55.826 55.803 0.101 0.000 0.888 48 Q CB 1.127 29.904 28.738 0.064 0.000 1.222 48 Q HN 0.855 nan 8.270 nan 0.000 0.400 49 G N 3.742 112.650 108.800 0.180 0.000 2.653 49 G HA2 0.366 4.314 3.960 -0.019 0.000 0.265 49 G HA3 0.366 4.314 3.960 -0.019 0.000 0.265 49 G C -2.282 172.674 174.900 0.093 0.000 1.237 49 G CA -0.946 44.282 45.100 0.214 0.000 0.946 49 G HN 0.640 nan 8.290 nan 0.000 0.522 50 P HA 0.342 nan 4.420 nan 0.000 0.278 50 P C -0.589 176.608 177.300 -0.172 0.000 1.266 50 P CA -0.687 62.376 63.100 -0.061 0.000 0.807 50 P CB 1.069 32.605 31.700 -0.274 0.000 1.094 51 M N 1.235 120.676 119.600 -0.264 0.000 2.336 51 M HA 0.403 4.871 4.480 -0.019 0.000 0.342 51 M C -1.577 174.446 176.300 -0.461 0.000 1.128 51 M CA -0.601 54.474 55.300 -0.375 0.000 1.016 51 M CB 0.758 33.008 32.600 -0.583 0.000 1.665 51 M HN 0.239 nan 8.290 nan 0.000 0.445 52 Y N 1.834 122.090 120.300 -0.072 0.000 2.393 52 Y HA 0.327 4.874 4.550 -0.005 0.000 0.341 52 Y C -0.187 175.683 175.900 -0.051 0.000 0.988 52 Y CA -0.800 57.275 58.100 -0.042 0.000 1.078 52 Y CB 1.194 39.637 38.460 -0.028 0.000 1.203 52 Y HN 0.549 nan 8.280 nan 0.000 0.453 53 D N 2.834 123.298 120.400 0.106 0.000 2.325 53 D HA 0.191 4.820 4.640 -0.019 0.000 0.251 53 D C 0.188 176.530 176.300 0.070 0.000 1.196 53 D CA 0.154 54.189 54.000 0.058 0.000 0.866 53 D CB 1.435 42.255 40.800 0.033 0.000 1.101 53 D HN 0.488 nan 8.370 nan 0.000 0.476 54 V N 1.613 121.553 119.914 0.043 0.000 3.070 54 V HA 0.111 4.219 4.120 -0.019 0.000 0.345 54 V C 1.587 177.685 176.094 0.007 0.000 1.403 54 V CA 0.315 62.628 62.300 0.022 0.000 1.155 54 V CB -0.310 31.517 31.823 0.006 0.000 1.140 54 V HN 0.461 nan 8.190 nan 0.000 0.505 55 S N 0.627 116.332 115.700 0.009 0.000 2.428 55 S HA 0.171 4.629 4.470 -0.019 0.000 0.230 55 S C 1.321 175.923 174.600 0.002 0.000 1.014 55 S CA 0.907 59.109 58.200 0.003 0.000 0.957 55 S CB -0.331 62.871 63.200 0.003 0.000 0.784 55 S HN 0.908 nan 8.310 nan 0.000 0.499 56 G N 1.096 109.899 108.800 0.005 0.000 2.582 56 G HA2 0.381 4.330 3.960 -0.019 0.000 0.232 56 G HA3 0.381 4.330 3.960 -0.019 0.000 0.232 56 G C 0.891 175.791 174.900 -0.000 0.000 1.458 56 G CA 0.327 45.429 45.100 0.004 0.000 1.062 56 G HN 0.428 nan 8.290 nan 0.000 0.566 57 T N -3.268 111.286 114.554 -0.000 0.000 3.044 57 T HA 0.561 4.899 4.350 -0.019 0.000 0.250 57 T C 0.569 175.265 174.700 -0.006 0.000 1.081 57 T CA 0.810 62.907 62.100 -0.004 0.000 1.040 57 T CB 0.208 69.074 68.868 -0.003 0.000 0.962 57 T HN 1.018 nan 8.240 nan 0.000 0.506 58 A N 1.750 124.569 122.820 -0.002 0.000 2.475 58 A HA 0.766 5.074 4.320 -0.019 0.000 0.301 58 A C -3.081 174.507 177.584 0.007 0.000 1.059 58 A CA -1.889 50.145 52.037 -0.003 0.000 0.710 58 A CB 0.986 19.987 19.000 0.002 0.000 1.288 58 A HN 0.170 nan 8.150 nan 0.000 0.408 59 P HA 0.374 nan 4.420 nan 0.000 0.271 59 P C -0.822 176.541 177.300 0.105 0.000 1.216 59 P CA -0.112 63.008 63.100 0.033 0.000 0.771 59 P CB 0.884 32.540 31.700 -0.073 0.000 0.864 60 V N 3.732 123.732 119.914 0.143 0.000 2.384 60 V HA 0.218 4.327 4.120 -0.019 0.000 0.287 60 V C 0.452 176.650 176.094 0.173 0.000 1.020 60 V CA -0.697 61.680 62.300 0.129 0.000 0.850 60 V CB 1.287 33.150 31.823 0.067 0.000 0.987 60 V HN 0.530 nan 8.190 nan 0.000 0.436 61 N N 4.358 123.147 118.700 0.147 0.000 2.421 61 N HA 0.081 4.810 4.740 -0.019 0.000 0.260 61 N C 0.753 176.222 175.510 -0.068 0.000 1.173 61 N CA 0.241 53.265 53.050 -0.044 0.000 0.960 61 N CB 1.520 39.999 38.487 -0.014 0.000 1.273 61 N HN 0.446 nan 8.380 nan 0.000 0.497 62 V N 3.131 122.989 119.914 -0.094 0.000 2.453 62 V HA -0.177 3.932 4.120 -0.019 0.000 0.247 62 V C 1.981 178.068 176.094 -0.011 0.000 1.048 62 V CA 1.688 63.966 62.300 -0.036 0.000 1.049 62 V CB -0.436 31.366 31.823 -0.034 0.000 0.672 62 V HN 0.640 nan 8.190 nan 0.000 0.457 63 T N 0.452 114.988 114.554 -0.030 0.000 2.652 63 T HA -0.192 4.146 4.350 -0.019 0.000 0.267 63 T C 1.817 176.508 174.700 -0.014 0.000 1.039 63 T CA 1.845 63.958 62.100 0.021 0.000 1.153 63 T CB -0.382 68.495 68.868 0.014 0.000 0.863 63 T HN 0.408 nan 8.240 nan 0.000 0.428 64 N N 1.034 119.711 118.700 -0.037 0.000 2.120 64 N HA -0.048 4.681 4.740 -0.019 0.000 0.188 64 N C 1.893 177.399 175.510 -0.007 0.000 1.024 64 N CA 0.907 53.946 53.050 -0.018 0.000 0.852 64 N CB -0.184 38.296 38.487 -0.011 0.000 1.003 64 N HN 0.319 nan 8.380 nan 0.000 0.424 65 K N 0.545 120.943 120.400 -0.004 0.000 2.063 65 K HA -0.126 4.182 4.320 -0.019 0.000 0.208 65 K C 1.982 178.584 176.600 0.003 0.000 1.048 65 K CA 1.195 57.484 56.287 0.003 0.000 0.928 65 K CB -0.353 32.151 32.500 0.007 0.000 0.713 65 K HN 0.370 nan 8.250 nan 0.000 0.442 66 M N 0.002 119.605 119.600 0.005 0.000 2.236 66 M HA -0.011 4.457 4.480 -0.019 0.000 0.266 66 M C 1.862 178.158 176.300 -0.006 0.000 1.070 66 M CA 1.508 56.810 55.300 0.004 0.000 1.137 66 M CB -0.735 31.873 32.600 0.015 0.000 1.378 66 M HN -0.047 nan 8.290 nan 0.000 0.426 67 L N 0.023 121.240 121.223 -0.011 0.000 2.043 67 L HA -0.195 4.134 4.340 -0.019 0.000 0.212 67 L C 2.508 179.371 176.870 -0.010 0.000 1.075 67 L CA 1.393 56.224 54.840 -0.016 0.000 0.752 67 L CB -0.793 41.255 42.059 -0.018 0.000 0.891 67 L HN 0.419 nan 8.230 nan 0.000 0.432 68 L N -0.800 120.420 121.223 -0.006 0.000 2.201 68 L HA -0.207 4.121 4.340 -0.019 0.000 0.212 68 L C 2.755 179.624 176.870 -0.003 0.000 1.105 68 L CA 0.976 55.814 54.840 -0.003 0.000 0.775 68 L CB -0.406 41.653 42.059 0.000 0.000 0.913 68 L HN 0.047 nan 8.230 nan 0.000 0.440 69 K N -1.506 118.892 120.400 -0.003 0.000 2.167 69 K HA -0.016 4.293 4.320 -0.019 0.000 0.203 69 K C 1.876 178.473 176.600 -0.005 0.000 1.052 69 K CA 0.661 56.946 56.287 -0.003 0.000 0.956 69 K CB -0.163 32.337 32.500 -0.001 0.000 0.735 69 K HN 0.370 nan 8.250 nan 0.000 0.451 70 Q N -0.644 119.151 119.800 -0.009 0.000 2.378 70 Q HA 0.278 4.606 4.340 -0.019 0.000 0.216 70 Q C 0.662 176.654 176.000 -0.013 0.000 0.892 70 Q CA 0.072 55.868 55.803 -0.012 0.000 0.931 70 Q CB -0.035 28.692 28.738 -0.018 0.000 1.086 70 Q HN 0.199 nan 8.270 nan 0.000 0.528 71 L N 0.000 121.216 121.223 -0.012 0.000 2.949 71 L HA 0.000 4.328 4.340 -0.019 0.000 0.249 71 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 71 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 71 L HN 0.000 nan 8.230 nan 0.000 0.502