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 2az2_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSKLALIQEL PDRIQTAVEA AMGMSYQDAP NNVRRDLDNL HACLNKAKLT DATA SEQUENCE VSRMVTSLLE KPSVVAYLEG 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 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.293 177.300 -0.012 0.000 0.000 2 P CA 0.000 63.095 63.100 -0.009 0.000 0.000 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.000 3 S N 1.410 117.099 115.700 -0.017 0.000 2.563 3 S HA 0.085 4.555 4.470 0.001 0.000 0.269 3 S C 1.363 175.949 174.600 -0.024 0.000 1.364 3 S CA 0.252 58.436 58.200 -0.027 0.000 1.010 3 S CB 1.612 64.792 63.200 -0.033 0.000 0.877 3 S HN 0.399 nan 8.310 nan 0.000 0.549 4 K N 0.112 120.490 120.400 -0.037 0.000 2.057 4 K HA -0.023 4.297 4.320 0.001 0.000 0.207 4 K C 1.938 178.530 176.600 -0.013 0.000 1.049 4 K CA 1.086 57.358 56.287 -0.024 0.000 0.931 4 K CB -0.396 32.076 32.500 -0.048 0.000 0.714 4 K HN 0.559 nan 8.250 nan 0.000 0.440 5 L N 0.888 122.094 121.223 -0.028 0.000 2.191 5 L HA -0.109 4.232 4.340 0.001 0.000 0.212 5 L C 2.039 178.905 176.870 -0.006 0.000 1.103 5 L CA 1.673 56.504 54.840 -0.014 0.000 0.769 5 L CB -0.799 41.245 42.059 -0.025 0.000 0.908 5 L HN 0.124 nan 8.230 nan 0.000 0.438 6 A N -0.533 122.282 122.820 -0.009 0.000 1.968 6 A HA -0.119 4.202 4.320 0.001 0.000 0.217 6 A C 1.985 179.569 177.584 -0.000 0.000 1.169 6 A CA 0.763 52.797 52.037 -0.005 0.000 0.638 6 A CB -0.370 18.625 19.000 -0.008 0.000 0.812 6 A HN 0.408 nan 8.150 nan 0.000 0.446 7 L N -0.738 120.486 121.223 0.002 0.000 2.191 7 L HA -0.086 4.254 4.340 0.001 0.000 0.212 7 L C 2.002 178.877 176.870 0.009 0.000 1.103 7 L CA 1.218 56.062 54.840 0.006 0.000 0.769 7 L CB -0.691 41.373 42.059 0.009 0.000 0.908 7 L HN 0.290 nan 8.230 nan 0.000 0.438 8 I N -1.520 119.057 120.570 0.011 0.000 2.585 8 I HA -0.130 4.040 4.170 0.001 0.000 0.254 8 I C 2.409 178.531 176.117 0.009 0.000 1.129 8 I CA 0.916 62.224 61.300 0.014 0.000 1.455 8 I CB -0.411 37.602 38.000 0.021 0.000 1.111 8 I HN 0.260 nan 8.210 nan 0.000 0.433 9 Q N 0.290 120.094 119.800 0.006 0.000 2.170 9 Q HA -0.181 4.160 4.340 0.001 0.000 0.203 9 Q C 1.318 177.319 176.000 0.003 0.000 0.976 9 Q CA 1.283 57.088 55.803 0.004 0.000 0.858 9 Q CB -0.098 28.641 28.738 0.002 0.000 0.907 9 Q HN 0.559 nan 8.270 nan 0.000 0.433 10 E N 0.092 120.293 120.200 0.003 0.000 2.465 10 E HA 0.041 4.391 4.350 0.001 0.000 0.191 10 E C 1.476 178.077 176.600 0.002 0.000 1.053 10 E CA -0.206 56.195 56.400 0.002 0.000 0.869 10 E CB 0.257 29.957 29.700 0.001 0.000 0.977 10 E HN 0.279 nan 8.360 nan 0.000 0.483 11 L N 1.748 122.973 121.223 0.003 0.000 1.994 11 L HA -0.125 4.215 4.340 0.001 0.000 0.208 11 L C -0.506 176.364 176.870 0.000 0.000 1.071 11 L CA 1.466 56.307 54.840 0.002 0.000 0.745 11 L CB -1.171 40.890 42.059 0.004 0.000 0.892 11 L HN 0.168 nan 8.230 nan 0.000 0.431 12 P HA -0.233 nan 4.420 nan 0.000 0.215 12 P C 0.947 178.245 177.300 -0.002 0.000 1.157 12 P CA 1.973 65.072 63.100 -0.001 0.000 0.874 12 P CB -0.087 31.613 31.700 0.000 0.000 0.790 13 D N -0.594 119.805 120.400 -0.001 0.000 2.144 13 D HA -0.165 4.476 4.640 0.001 0.000 0.199 13 D C 2.143 178.442 176.300 -0.002 0.000 0.984 13 D CA 1.019 55.019 54.000 -0.001 0.000 0.834 13 D CB -0.143 40.657 40.800 -0.000 0.000 0.955 13 D HN -0.012 nan 8.370 nan 0.000 0.465 14 R N -0.304 120.195 120.500 -0.001 0.000 2.092 14 R HA 0.010 4.350 4.340 0.001 0.000 0.231 14 R C 2.385 178.682 176.300 -0.004 0.000 1.119 14 R CA 0.926 57.025 56.100 -0.002 0.000 0.970 14 R CB -0.174 30.126 30.300 -0.001 0.000 0.864 14 R HN 0.345 nan 8.270 nan 0.000 0.440 15 I N 0.377 120.944 120.570 -0.005 0.000 2.439 15 I HA -0.231 3.939 4.170 0.001 0.000 0.251 15 I C 2.530 178.641 176.117 -0.011 0.000 1.139 15 I CA 0.851 62.147 61.300 -0.008 0.000 1.438 15 I CB -0.053 37.941 38.000 -0.009 0.000 1.085 15 I HN 0.141 nan 8.210 nan 0.000 0.427 16 Q N 0.790 120.585 119.800 -0.009 0.000 2.050 16 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 16 Q C 2.076 178.072 176.000 -0.008 0.000 0.980 16 Q CA 2.510 58.308 55.803 -0.009 0.000 0.840 16 Q CB -0.444 28.291 28.738 -0.005 0.000 0.898 16 Q HN 0.297 nan 8.270 nan 0.000 0.424 17 T N 0.205 114.756 114.554 -0.005 0.000 2.788 17 T HA -0.126 4.225 4.350 0.001 0.000 0.268 17 T C 1.649 176.346 174.700 -0.004 0.000 1.044 17 T CA 1.341 63.439 62.100 -0.003 0.000 1.139 17 T CB -0.558 68.309 68.868 -0.002 0.000 0.867 17 T HN 0.497 nan 8.240 nan 0.000 0.454 18 A N 0.294 123.110 122.820 -0.006 0.000 1.930 18 A HA 0.010 4.331 4.320 0.001 0.000 0.217 18 A C 2.409 179.987 177.584 -0.011 0.000 1.175 18 A CA 1.291 53.324 52.037 -0.007 0.000 0.627 18 A CB -0.452 18.543 19.000 -0.008 0.000 0.815 18 A HN 0.396 nan 8.150 nan 0.000 0.443 19 V N 0.271 120.175 119.914 -0.016 0.000 3.085 19 V HA -0.106 4.014 4.120 0.001 0.000 0.245 19 V C 2.248 178.328 176.094 -0.024 0.000 1.114 19 V CA 1.158 63.443 62.300 -0.025 0.000 1.108 19 V CB -0.345 31.454 31.823 -0.041 0.000 0.798 19 V HN 0.870 nan 8.190 nan 0.000 0.471 20 E N 2.235 122.425 120.200 -0.016 0.000 2.108 20 E HA -0.328 4.022 4.350 0.001 0.000 0.203 20 E C 2.080 178.685 176.600 0.007 0.000 1.022 20 E CA 2.033 58.429 56.400 -0.006 0.000 0.823 20 E CB -0.605 29.095 29.700 0.001 0.000 0.744 20 E HN 0.502 nan 8.360 nan 0.000 0.456 21 A N 2.081 124.906 122.820 0.009 0.000 1.841 21 A HA -0.113 4.207 4.320 0.001 0.000 0.216 21 A C 2.651 180.253 177.584 0.030 0.000 1.199 21 A CA 2.601 54.649 52.037 0.019 0.000 0.621 21 A CB -1.296 17.713 19.000 0.015 0.000 0.835 21 A HN 0.482 nan 8.150 nan 0.000 0.445 22 A N 0.396 123.228 122.820 0.021 0.000 1.865 22 A HA -0.169 4.152 4.320 0.001 0.000 0.217 22 A C 2.176 179.794 177.584 0.057 0.000 1.191 22 A CA 2.219 54.276 52.037 0.032 0.000 0.623 22 A CB -0.776 18.230 19.000 0.010 0.000 0.826 22 A HN 0.971 nan 8.150 nan 0.000 0.444 23 M N -0.797 118.807 119.600 0.006 0.000 2.726 23 M HA 0.323 4.803 4.480 0.001 0.000 0.211 23 M C 0.905 177.284 176.300 0.132 0.000 1.190 23 M CA 0.928 56.219 55.300 -0.016 0.000 1.000 23 M CB -0.222 32.168 32.600 -0.350 0.000 1.790 23 M HN 0.177 nan 8.290 nan 0.000 0.467 24 G N 1.150 110.025 108.800 0.126 0.000 2.958 24 G HA2 0.281 4.241 3.960 0.001 0.000 0.225 24 G HA3 0.281 4.241 3.960 0.001 0.000 0.225 24 G C 0.467 175.430 174.900 0.105 0.000 1.036 24 G CA -0.409 44.761 45.100 0.117 0.000 0.880 24 G HN 0.614 nan 8.290 nan 0.000 0.557 25 M N 1.431 121.110 119.600 0.132 0.000 2.240 25 M HA 0.609 5.090 4.480 0.001 0.000 0.333 25 M C 0.155 176.539 176.300 0.140 0.000 1.110 25 M CA -0.248 55.129 55.300 0.127 0.000 1.173 25 M CB 1.063 33.749 32.600 0.143 0.000 1.458 25 M HN 0.026 nan 8.290 nan 0.000 0.458 26 S N 1.371 117.116 115.700 0.074 0.000 2.621 26 S HA 0.701 5.172 4.470 0.001 0.000 0.302 26 S C -0.753 173.875 174.600 0.047 0.000 1.093 26 S CA -0.710 57.445 58.200 -0.075 0.000 1.017 26 S CB 1.049 64.188 63.200 -0.102 0.000 1.077 26 S HN 1.059 nan 8.310 nan 0.000 0.517 27 Y N -0.248 120.052 120.300 0.001 0.000 3.023 27 Y HA 0.324 4.874 4.550 0.001 0.000 0.233 27 Y C 1.227 177.124 175.900 -0.005 0.000 0.994 27 Y CA -0.752 57.348 58.100 0.001 0.000 1.141 27 Y CB -0.830 37.633 38.460 0.005 0.000 1.242 27 Y HN 0.604 nan 8.280 nan 0.000 0.667 28 Q N 1.104 120.846 119.800 -0.097 0.000 2.364 28 Q HA -0.163 4.177 4.340 0.001 0.000 0.209 28 Q C 0.395 176.406 176.000 0.018 0.000 0.977 28 Q CA 1.979 57.744 55.803 -0.062 0.000 0.885 28 Q CB -0.359 28.325 28.738 -0.090 0.000 0.941 28 Q HN 0.793 nan 8.270 nan 0.000 0.464 29 D N 0.054 120.481 120.400 0.044 0.000 2.339 29 D HA 0.206 4.847 4.640 0.001 0.000 0.217 29 D C 0.220 176.555 176.300 0.060 0.000 1.050 29 D CA 0.243 54.269 54.000 0.043 0.000 0.856 29 D CB 0.109 40.929 40.800 0.033 0.000 0.922 29 D HN 0.249 nan 8.370 nan 0.000 0.518 30 A N 1.268 124.146 122.820 0.097 0.000 2.271 30 A HA 0.565 4.885 4.320 0.001 0.000 0.288 30 A C -2.344 175.277 177.584 0.061 0.000 1.094 30 A CA -1.155 50.931 52.037 0.080 0.000 0.828 30 A CB 0.047 19.105 19.000 0.098 0.000 1.091 30 A HN -0.002 nan 8.150 nan 0.000 0.493 31 P HA 0.150 nan 4.420 nan 0.000 0.272 31 P C 0.507 177.826 177.300 0.032 0.000 1.240 31 P CA -0.561 62.555 63.100 0.028 0.000 0.791 31 P CB 0.466 32.175 31.700 0.016 0.000 0.978 32 N N 1.951 120.667 118.700 0.027 0.000 2.021 32 N HA -0.208 4.533 4.740 0.001 0.000 0.198 32 N C 1.390 176.913 175.510 0.021 0.000 1.041 32 N CA 1.774 54.841 53.050 0.028 0.000 0.862 32 N CB -1.072 37.427 38.487 0.020 0.000 1.048 32 N HN 0.590 nan 8.380 nan 0.000 0.427 33 N N 1.640 120.346 118.700 0.010 0.000 2.094 33 N HA -0.134 4.606 4.740 0.001 0.000 0.191 33 N C 1.722 177.225 175.510 -0.012 0.000 1.023 33 N CA 1.504 54.554 53.050 0.000 0.000 0.857 33 N CB -0.947 37.538 38.487 -0.003 0.000 1.013 33 N HN 0.131 nan 8.380 nan 0.000 0.426 34 V N 1.243 121.148 119.914 -0.014 0.000 2.407 34 V HA -0.098 4.023 4.120 0.001 0.000 0.245 34 V C 2.883 178.930 176.094 -0.079 0.000 1.041 34 V CA 1.642 63.915 62.300 -0.046 0.000 1.040 34 V CB -0.772 31.029 31.823 -0.037 0.000 0.671 34 V HN 0.379 nan 8.190 nan 0.000 0.455 35 R N 0.479 120.978 120.500 -0.000 0.000 2.105 35 R HA -0.187 4.153 4.340 0.001 0.000 0.239 35 R C 2.413 178.735 176.300 0.036 0.000 1.135 35 R CA 1.767 57.916 56.100 0.083 0.000 0.967 35 R CB -0.243 30.177 30.300 0.199 0.000 0.861 35 R HN 0.410 nan 8.270 nan 0.000 0.442 36 R N 0.024 120.536 120.500 0.019 0.000 2.115 36 R HA -0.069 4.271 4.340 0.001 0.000 0.230 36 R C 1.721 178.008 176.300 -0.021 0.000 1.111 36 R CA 1.388 57.497 56.100 0.014 0.000 0.976 36 R CB -0.135 30.173 30.300 0.012 0.000 0.870 36 R HN 0.343 nan 8.270 nan 0.000 0.445 37 D N 0.569 120.934 120.400 -0.058 0.000 2.224 37 D HA -0.066 4.574 4.640 0.001 0.000 0.205 37 D C 1.851 178.080 176.300 -0.118 0.000 0.965 37 D CA 0.892 54.850 54.000 -0.071 0.000 0.852 37 D CB 0.192 40.949 40.800 -0.071 0.000 0.947 37 D HN 0.199 nan 8.370 nan 0.000 0.494 38 L N 0.570 121.646 121.223 -0.244 0.000 2.179 38 L HA -0.092 4.249 4.340 0.001 0.000 0.208 38 L C 1.889 178.676 176.870 -0.138 0.000 1.096 38 L CA 0.619 55.224 54.840 -0.391 0.000 0.779 38 L CB -0.093 41.279 42.059 -1.144 0.000 0.922 38 L HN -0.169 nan 8.230 nan 0.000 0.443 39 D N 0.058 120.455 120.400 -0.004 0.000 2.144 39 D HA -0.198 4.443 4.640 0.001 0.000 0.199 39 D C 1.847 178.212 176.300 0.108 0.000 0.984 39 D CA 1.112 55.194 54.000 0.136 0.000 0.834 39 D CB -0.211 40.655 40.800 0.110 0.000 0.955 39 D HN 0.320 nan 8.370 nan 0.000 0.465 40 N N 0.098 118.824 118.700 0.044 0.000 2.104 40 N HA -0.111 4.629 4.740 0.001 0.000 0.190 40 N C 1.981 177.516 175.510 0.042 0.000 1.024 40 N CA 0.271 53.343 53.050 0.036 0.000 0.853 40 N CB 0.020 38.512 38.487 0.007 0.000 1.008 40 N HN 0.085 nan 8.380 nan 0.000 0.424 41 L N 0.557 121.795 121.223 0.026 0.000 2.046 41 L HA -0.231 4.109 4.340 0.001 0.000 0.208 41 L C 2.489 179.394 176.870 0.059 0.000 1.077 41 L CA 1.460 56.313 54.840 0.020 0.000 0.747 41 L CB -0.702 41.351 42.059 -0.010 0.000 0.896 41 L HN 0.452 nan 8.230 nan 0.000 0.432 42 H N -0.076 119.010 119.070 0.026 0.000 2.319 42 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 42 H C 2.038 177.387 175.328 0.034 0.000 1.092 42 H CA 1.776 57.854 56.048 0.051 0.000 1.302 42 H CB 0.267 30.087 29.762 0.098 0.000 1.373 42 H HN 0.481 nan 8.280 nan 0.000 0.497 43 A N 0.156 123.081 122.820 0.175 0.000 1.902 43 A HA -0.181 4.139 4.320 0.001 0.000 0.217 43 A C 2.937 180.544 177.584 0.039 0.000 1.181 43 A CA 1.387 53.488 52.037 0.105 0.000 0.623 43 A CB -1.453 17.599 19.000 0.086 0.000 0.818 43 A HN 0.644 nan 8.150 nan 0.000 0.443 44 C N -0.504 118.810 119.300 0.024 0.000 2.436 44 C HA -0.059 4.401 4.460 0.001 0.000 0.277 44 C C 2.620 177.599 174.990 -0.019 0.000 1.241 44 C CA 1.263 60.282 59.018 0.002 0.000 1.721 44 C CB -1.561 26.178 27.740 -0.001 0.000 2.043 44 C HN 0.591 nan 8.230 nan 0.000 0.472 45 L N 1.081 122.278 121.223 -0.044 0.000 2.017 45 L HA -0.141 4.200 4.340 0.001 0.000 0.208 45 L C 2.496 179.318 176.870 -0.079 0.000 1.073 45 L CA 2.287 57.083 54.840 -0.073 0.000 0.745 45 L CB -0.923 41.065 42.059 -0.117 0.000 0.894 45 L HN 0.485 nan 8.230 nan 0.000 0.432 46 N N 0.342 118.982 118.700 -0.101 0.000 2.149 46 N HA -0.263 4.477 4.740 0.001 0.000 0.188 46 N C 1.796 177.293 175.510 -0.023 0.000 1.019 46 N CA 1.508 54.519 53.050 -0.065 0.000 0.857 46 N CB -0.031 38.441 38.487 -0.025 0.000 0.997 46 N HN 0.170 nan 8.380 nan 0.000 0.426 47 K N -0.374 120.020 120.400 -0.011 0.000 2.057 47 K HA -0.009 4.311 4.320 0.001 0.000 0.206 47 K C 1.866 178.462 176.600 -0.007 0.000 1.050 47 K CA 1.160 57.446 56.287 -0.002 0.000 0.935 47 K CB -0.247 32.255 32.500 0.004 0.000 0.715 47 K HN 0.216 nan 8.250 nan 0.000 0.439 48 A N 1.501 124.313 122.820 -0.014 0.000 1.933 48 A HA -0.194 4.126 4.320 0.001 0.000 0.218 48 A C 2.033 179.609 177.584 -0.013 0.000 1.175 48 A CA 1.787 53.816 52.037 -0.013 0.000 0.628 48 A CB -0.468 18.522 19.000 -0.016 0.000 0.814 48 A HN 0.388 nan 8.150 nan 0.000 0.444 49 K N -0.373 120.015 120.400 -0.020 0.000 2.057 49 K HA -0.063 4.258 4.320 0.001 0.000 0.207 49 K C 1.781 178.375 176.600 -0.009 0.000 1.049 49 K CA 1.402 57.678 56.287 -0.018 0.000 0.931 49 K CB -0.289 32.195 32.500 -0.027 0.000 0.714 49 K HN 0.489 nan 8.250 nan 0.000 0.440 50 L N -0.055 121.164 121.223 -0.007 0.000 2.109 50 L HA -0.117 4.223 4.340 0.001 0.000 0.207 50 L C 2.308 179.178 176.870 -0.000 0.000 1.086 50 L CA 1.161 56.000 54.840 -0.001 0.000 0.760 50 L CB -0.437 41.623 42.059 0.003 0.000 0.910 50 L HN 0.201 nan 8.230 nan 0.000 0.437 51 T N -0.529 114.025 114.554 -0.001 0.000 2.788 51 T HA -0.134 4.216 4.350 0.001 0.000 0.268 51 T C 2.003 176.703 174.700 -0.000 0.000 1.044 51 T CA 1.227 63.327 62.100 -0.000 0.000 1.139 51 T CB -0.099 68.768 68.868 -0.001 0.000 0.867 51 T HN 0.053 nan 8.240 nan 0.000 0.454 52 V N 1.276 121.189 119.914 -0.002 0.000 2.307 52 V HA -0.142 3.979 4.120 0.001 0.000 0.245 52 V C 2.700 178.794 176.094 0.001 0.000 1.045 52 V CA 1.681 63.981 62.300 -0.000 0.000 1.024 52 V CB -0.799 31.023 31.823 -0.002 0.000 0.651 52 V HN 0.412 nan 8.190 nan 0.000 0.449 53 S N -0.396 115.304 115.700 0.000 0.000 2.370 53 S HA -0.220 4.250 4.470 0.001 0.000 0.226 53 S C 2.112 176.714 174.600 0.003 0.000 1.033 53 S CA 1.613 59.814 58.200 0.002 0.000 1.011 53 S CB -0.336 62.865 63.200 0.002 0.000 0.852 53 S HN 0.507 nan 8.310 nan 0.000 0.457 54 R N 0.058 120.560 120.500 0.003 0.000 2.096 54 R HA -0.014 4.326 4.340 0.001 0.000 0.235 54 R C 2.369 178.672 176.300 0.004 0.000 1.127 54 R CA 1.433 57.535 56.100 0.004 0.000 0.968 54 R CB -0.318 29.984 30.300 0.004 0.000 0.861 54 R HN 0.329 nan 8.270 nan 0.000 0.440 55 M N 0.396 119.999 119.600 0.004 0.000 2.132 55 M HA -0.088 4.392 4.480 0.001 0.000 0.263 55 M C 1.935 178.239 176.300 0.007 0.000 1.065 55 M CA 1.518 56.821 55.300 0.005 0.000 1.122 55 M CB -0.104 32.498 32.600 0.004 0.000 1.365 55 M HN -0.111 nan 8.290 nan 0.000 0.411 56 V N -0.138 119.780 119.914 0.007 0.000 2.343 56 V HA -0.287 3.834 4.120 0.001 0.000 0.247 56 V C 2.229 178.329 176.094 0.009 0.000 1.051 56 V CA 2.283 64.589 62.300 0.009 0.000 1.036 56 V CB -1.141 30.686 31.823 0.007 0.000 0.654 56 V HN 0.564 nan 8.190 nan 0.000 0.451 57 T N -1.011 113.548 114.554 0.007 0.000 2.737 57 T HA -0.202 4.149 4.350 0.001 0.000 0.265 57 T C 2.148 176.853 174.700 0.008 0.000 1.038 57 T CA 1.880 63.985 62.100 0.007 0.000 1.144 57 T CB -0.319 68.552 68.868 0.006 0.000 0.866 57 T HN 0.500 nan 8.240 nan 0.000 0.434 58 S N 0.618 116.322 115.700 0.008 0.000 2.374 58 S HA -0.067 4.403 4.470 0.001 0.000 0.227 58 S C 2.006 176.612 174.600 0.010 0.000 1.037 58 S CA 1.032 59.237 58.200 0.008 0.000 1.024 58 S CB -0.533 62.670 63.200 0.006 0.000 0.861 58 S HN 0.396 nan 8.310 nan 0.000 0.456 59 L N 0.852 122.082 121.223 0.013 0.000 1.976 59 L HA -0.079 4.261 4.340 0.001 0.000 0.209 59 L C 2.392 179.275 176.870 0.020 0.000 1.071 59 L CA 1.322 56.172 54.840 0.018 0.000 0.746 59 L CB -0.713 41.359 42.059 0.022 0.000 0.890 59 L HN 0.334 nan 8.230 nan 0.000 0.432 60 L N -0.288 120.946 121.223 0.017 0.000 2.349 60 L HA -0.187 4.154 4.340 0.001 0.000 0.220 60 L C 1.881 178.759 176.870 0.014 0.000 1.130 60 L CA 0.994 55.844 54.840 0.016 0.000 0.791 60 L CB -0.519 41.547 42.059 0.012 0.000 0.918 60 L HN 0.365 nan 8.230 nan 0.000 0.444 61 E N 0.016 120.223 120.200 0.013 0.000 2.479 61 E HA 0.043 4.394 4.350 0.001 0.000 0.193 61 E C 0.061 176.669 176.600 0.012 0.000 1.049 61 E CA 0.027 56.434 56.400 0.011 0.000 0.870 61 E CB 0.287 29.992 29.700 0.009 0.000 0.944 61 E HN 0.405 nan 8.360 nan 0.000 0.492 62 K N 2.022 122.432 120.400 0.016 0.000 2.264 62 K HA 0.135 4.456 4.320 0.001 0.000 0.277 62 K C -1.896 174.718 176.600 0.023 0.000 1.067 62 K CA -1.825 54.473 56.287 0.018 0.000 0.900 62 K CB 1.359 33.870 32.500 0.019 0.000 1.124 62 K HN -0.172 nan 8.250 nan 0.000 0.469 63 P HA -0.294 nan 4.420 nan 0.000 0.215 63 P C 1.327 178.648 177.300 0.034 0.000 1.157 63 P CA 1.539 64.653 63.100 0.023 0.000 0.874 63 P CB 0.117 31.828 31.700 0.018 0.000 0.790 64 S N -0.183 115.538 115.700 0.034 0.000 2.359 64 S HA -0.171 4.299 4.470 0.001 0.000 0.223 64 S C 2.106 176.753 174.600 0.079 0.000 1.039 64 S CA 2.151 60.378 58.200 0.046 0.000 1.042 64 S CB -1.924 61.291 63.200 0.025 0.000 0.915 64 S HN 0.010 nan 8.310 nan 0.000 0.439 65 V N 1.814 121.770 119.914 0.070 0.000 2.295 65 V HA -0.121 3.999 4.120 0.001 0.000 0.246 65 V C 2.707 178.875 176.094 0.124 0.000 1.049 65 V CA 1.636 64.001 62.300 0.107 0.000 1.024 65 V CB -1.022 30.843 31.823 0.070 0.000 0.648 65 V HN 0.461 nan 8.190 nan 0.000 0.447 66 V N 0.428 120.384 119.914 0.071 0.000 2.295 66 V HA -0.251 3.869 4.120 0.001 0.000 0.246 66 V C 2.795 178.911 176.094 0.038 0.000 1.049 66 V CA 2.011 64.337 62.300 0.044 0.000 1.024 66 V CB -1.237 30.602 31.823 0.025 0.000 0.648 66 V HN 0.547 nan 8.190 nan 0.000 0.447 67 A N -0.499 122.352 122.820 0.050 0.000 1.892 67 A HA -0.333 3.987 4.320 0.001 0.000 0.218 67 A C 2.202 179.814 177.584 0.047 0.000 1.188 67 A CA 2.528 54.591 52.037 0.043 0.000 0.631 67 A CB -0.918 18.114 19.000 0.054 0.000 0.822 67 A HN 0.714 nan 8.150 nan 0.000 0.447 68 Y N 0.181 120.481 120.300 -0.000 0.000 2.242 68 Y HA 0.012 4.563 4.550 0.000 0.000 0.291 68 Y C 1.658 177.557 175.900 -0.000 0.000 1.137 68 Y CA 1.353 59.453 58.100 -0.000 0.000 1.181 68 Y CB -0.286 38.173 38.460 -0.000 0.000 0.989 68 Y HN 0.177 nan 8.280 nan 0.000 0.527 69 L N 1.172 122.294 121.223 -0.168 0.000 2.721 69 L HA -0.127 4.213 4.340 0.001 0.000 0.241 69 L C 0.948 177.672 176.870 -0.244 0.000 1.168 69 L CA 1.797 56.496 54.840 -0.234 0.000 0.866 69 L CB -0.452 41.595 42.059 -0.021 0.000 0.996 69 L HN 0.575 nan 8.230 nan 0.000 0.451 70 E N -2.625 117.429 120.200 -0.243 0.000 2.614 70 E HA 0.277 4.628 4.350 0.001 0.000 0.192 70 E C 0.641 177.157 176.600 -0.139 0.000 0.930 70 E CA 0.191 56.494 56.400 -0.161 0.000 1.346 70 E CB 0.432 30.079 29.700 -0.089 0.000 1.252 70 E HN 0.097 nan 8.360 nan 0.000 0.647 71 G N 0.000 108.706 108.800 -0.156 0.000 5.446 71 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 71 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 71 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 71 G HN 0.000 nan 8.290 nan 0.000 0.925