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 3c4i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKAELIDVL TQKLGSDRRQ ATAAVENVVD TIVRAVHKGD SVTITGFGVF DATA SEQUENCE EQRRRAARVA RNPRTGETVK VKPTSVPAFR PGAQFKAVVS GAQRLPA 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 N N 3.152 121.857 118.700 0.009 0.000 2.447 2 N HA 0.367 5.107 4.740 0.000 0.000 0.271 2 N C 0.397 175.909 175.510 0.003 0.000 1.226 2 N CA -0.727 52.327 53.050 0.007 0.000 0.980 2 N CB 1.017 39.507 38.487 0.005 0.000 1.206 2 N HN 0.745 nan 8.380 nan 0.000 0.558 3 K N -0.464 119.937 120.400 0.001 0.000 2.097 3 K HA -0.140 4.181 4.320 0.000 0.000 0.206 3 K C 1.733 178.329 176.600 -0.007 0.000 1.049 3 K CA 1.320 57.605 56.287 -0.004 0.000 0.933 3 K CB -0.460 32.036 32.500 -0.005 0.000 0.717 3 K HN 0.673 nan 8.250 nan 0.000 0.442 4 A N 1.067 123.884 122.820 -0.006 0.000 1.930 4 A HA -0.177 4.143 4.320 0.000 0.000 0.217 4 A C 1.962 179.542 177.584 -0.007 0.000 1.175 4 A CA 1.580 53.613 52.037 -0.007 0.000 0.627 4 A CB -0.426 18.571 19.000 -0.005 0.000 0.815 4 A HN 0.551 nan 8.150 nan 0.000 0.443 5 E N -0.601 119.596 120.200 -0.005 0.000 2.107 5 E HA -0.159 4.191 4.350 0.000 0.000 0.191 5 E C 1.889 178.484 176.600 -0.008 0.000 0.982 5 E CA 1.043 57.441 56.400 -0.005 0.000 0.809 5 E CB -0.160 29.540 29.700 -0.001 0.000 0.756 5 E HN 0.445 nan 8.360 nan 0.000 0.459 6 L N 1.184 122.401 121.223 -0.009 0.000 2.012 6 L HA -0.188 4.152 4.340 0.000 0.000 0.210 6 L C 2.091 178.948 176.870 -0.021 0.000 1.073 6 L CA 1.672 56.503 54.840 -0.016 0.000 0.748 6 L CB -0.406 41.643 42.059 -0.017 0.000 0.891 6 L HN 0.229 nan 8.230 nan 0.000 0.431 7 I N -0.331 120.228 120.570 -0.019 0.000 2.208 7 I HA -0.324 3.847 4.170 0.000 0.000 0.245 7 I C 2.099 178.205 176.117 -0.018 0.000 1.097 7 I CA 1.477 62.765 61.300 -0.020 0.000 1.363 7 I CB -0.631 37.358 38.000 -0.018 0.000 1.051 7 I HN 0.325 nan 8.210 nan 0.000 0.413 8 D N 0.549 120.941 120.400 -0.014 0.000 2.104 8 D HA -0.148 4.492 4.640 0.000 0.000 0.194 8 D C 2.360 178.652 176.300 -0.015 0.000 0.994 8 D CA 1.241 55.233 54.000 -0.013 0.000 0.830 8 D CB -0.449 40.346 40.800 -0.009 0.000 0.959 8 D HN 0.141 nan 8.370 nan 0.000 0.452 9 V N 0.914 120.818 119.914 -0.016 0.000 2.343 9 V HA -0.209 3.911 4.120 0.000 0.000 0.247 9 V C 2.464 178.544 176.094 -0.024 0.000 1.051 9 V CA 1.086 63.375 62.300 -0.018 0.000 1.036 9 V CB -0.415 31.396 31.823 -0.019 0.000 0.654 9 V HN 0.123 nan 8.190 nan 0.000 0.451 10 L N -0.190 121.016 121.223 -0.028 0.000 2.056 10 L HA -0.120 4.220 4.340 0.000 0.000 0.207 10 L C 2.504 179.358 176.870 -0.027 0.000 1.078 10 L CA 2.360 57.181 54.840 -0.032 0.000 0.749 10 L CB -0.934 41.102 42.059 -0.038 0.000 0.901 10 L HN 0.326 nan 8.230 nan 0.000 0.433 11 T N -0.523 114.017 114.554 -0.022 0.000 2.653 11 T HA -0.254 4.096 4.350 0.000 0.000 0.268 11 T C 1.849 176.539 174.700 -0.017 0.000 1.035 11 T CA 1.822 63.910 62.100 -0.019 0.000 1.154 11 T CB -0.219 68.639 68.868 -0.016 0.000 0.862 11 T HN 0.415 nan 8.240 nan 0.000 0.441 12 Q N 0.683 120.473 119.800 -0.017 0.000 2.050 12 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 12 Q C 2.409 178.400 176.000 -0.017 0.000 0.980 12 Q CA 1.345 57.139 55.803 -0.015 0.000 0.840 12 Q CB -0.221 28.509 28.738 -0.013 0.000 0.898 12 Q HN 0.532 nan 8.270 nan 0.000 0.424 13 K N 0.255 120.643 120.400 -0.020 0.000 2.097 13 K HA -0.018 4.303 4.320 0.000 0.000 0.205 13 K C 2.126 178.712 176.600 -0.022 0.000 1.050 13 K CA 0.694 56.967 56.287 -0.022 0.000 0.938 13 K CB 0.020 32.503 32.500 -0.029 0.000 0.718 13 K HN 0.137 nan 8.250 nan 0.000 0.442 14 L N -0.214 120.995 121.223 -0.023 0.000 2.418 14 L HA 0.070 4.410 4.340 0.000 0.000 0.218 14 L C 0.982 177.841 176.870 -0.017 0.000 1.125 14 L CA 0.373 55.200 54.840 -0.022 0.000 0.835 14 L CB -0.368 41.677 42.059 -0.024 0.000 0.953 14 L HN 0.403 nan 8.230 nan 0.000 0.454 15 G N 1.295 110.086 108.800 -0.016 0.000 2.323 15 G HA2 -0.293 3.667 3.960 0.000 0.000 0.292 15 G HA3 -0.293 3.667 3.960 0.000 0.000 0.292 15 G C 0.349 175.241 174.900 -0.013 0.000 1.040 15 G CA 0.540 45.632 45.100 -0.013 0.000 0.942 15 G HN 0.503 nan 8.290 nan 0.000 0.506 16 S N -1.248 114.444 115.700 -0.014 0.000 2.768 16 S HA 0.743 5.214 4.470 0.000 0.000 0.300 16 S C -0.130 174.462 174.600 -0.012 0.000 1.122 16 S CA -0.732 57.460 58.200 -0.014 0.000 0.995 16 S CB 2.036 65.226 63.200 -0.016 0.000 1.195 16 S HN 0.107 nan 8.310 nan 0.000 0.547 17 D N 0.184 120.577 120.400 -0.012 0.000 2.344 17 D HA 0.227 4.867 4.640 0.000 0.000 0.244 17 D C 1.163 177.455 176.300 -0.013 0.000 1.134 17 D CA -0.270 53.723 54.000 -0.011 0.000 0.930 17 D CB 0.678 41.472 40.800 -0.010 0.000 1.175 17 D HN 0.654 nan 8.370 nan 0.000 0.437 18 R N 1.284 121.777 120.500 -0.012 0.000 2.096 18 R HA -0.129 4.211 4.340 0.000 0.000 0.235 18 R C 1.995 178.287 176.300 -0.014 0.000 1.127 18 R CA 1.058 57.150 56.100 -0.013 0.000 0.968 18 R CB 0.101 30.394 30.300 -0.011 0.000 0.861 18 R HN 0.337 nan 8.270 nan 0.000 0.440 19 R N 0.340 120.833 120.500 -0.012 0.000 2.105 19 R HA -0.174 4.166 4.340 0.000 0.000 0.239 19 R C 2.032 178.324 176.300 -0.015 0.000 1.135 19 R CA 1.974 58.067 56.100 -0.013 0.000 0.967 19 R CB -0.026 30.267 30.300 -0.011 0.000 0.861 19 R HN 0.442 nan 8.270 nan 0.000 0.442 20 Q N -0.718 119.073 119.800 -0.015 0.000 2.083 20 Q HA -0.052 4.289 4.340 0.000 0.000 0.198 20 Q C 2.108 178.096 176.000 -0.020 0.000 0.969 20 Q CA 1.415 57.208 55.803 -0.016 0.000 0.838 20 Q CB -0.038 28.690 28.738 -0.016 0.000 0.900 20 Q HN 0.374 nan 8.270 nan 0.000 0.436 21 A N 0.462 123.270 122.820 -0.020 0.000 1.972 21 A HA -0.170 4.150 4.320 0.000 0.000 0.219 21 A C 2.193 179.763 177.584 -0.025 0.000 1.169 21 A CA 1.773 53.796 52.037 -0.024 0.000 0.635 21 A CB -0.769 18.217 19.000 -0.023 0.000 0.810 21 A HN 0.292 nan 8.150 nan 0.000 0.446 22 T N 0.226 114.767 114.554 -0.021 0.000 2.737 22 T HA -0.009 4.341 4.350 0.000 0.000 0.265 22 T C 2.264 176.950 174.700 -0.023 0.000 1.038 22 T CA 1.543 63.630 62.100 -0.021 0.000 1.144 22 T CB -0.450 68.408 68.868 -0.017 0.000 0.866 22 T HN 0.599 nan 8.240 nan 0.000 0.434 23 A N 1.560 124.367 122.820 -0.022 0.000 1.908 23 A HA 0.075 4.395 4.320 0.000 0.000 0.218 23 A C 2.644 180.212 177.584 -0.027 0.000 1.181 23 A CA 2.003 54.027 52.037 -0.022 0.000 0.627 23 A CB -1.198 17.790 19.000 -0.019 0.000 0.818 23 A HN 0.511 nan 8.150 nan 0.000 0.445 24 A N -0.548 122.255 122.820 -0.028 0.000 1.865 24 A HA -0.067 4.253 4.320 0.000 0.000 0.217 24 A C 2.264 179.824 177.584 -0.040 0.000 1.191 24 A CA 2.055 54.072 52.037 -0.033 0.000 0.623 24 A CB -1.135 17.844 19.000 -0.035 0.000 0.826 24 A HN 0.454 nan 8.150 nan 0.000 0.444 25 V N 0.173 120.063 119.914 -0.040 0.000 2.295 25 V HA -0.268 3.852 4.120 0.000 0.000 0.246 25 V C 2.420 178.488 176.094 -0.044 0.000 1.049 25 V CA 2.322 64.596 62.300 -0.044 0.000 1.024 25 V CB -0.902 30.899 31.823 -0.038 0.000 0.648 25 V HN 0.635 nan 8.190 nan 0.000 0.447 26 E N -0.034 120.143 120.200 -0.037 0.000 2.150 26 E HA -0.145 4.206 4.350 0.000 0.000 0.193 26 E C 1.896 178.471 176.600 -0.041 0.000 0.985 26 E CA 0.943 57.321 56.400 -0.037 0.000 0.814 26 E CB -0.145 29.537 29.700 -0.030 0.000 0.752 26 E HN 0.604 nan 8.360 nan 0.000 0.466 27 N N 0.271 118.948 118.700 -0.038 0.000 2.415 27 N HA -0.038 4.702 4.740 0.000 0.000 0.176 27 N C 1.890 177.374 175.510 -0.044 0.000 1.042 27 N CA 0.328 53.355 53.050 -0.037 0.000 0.902 27 N CB 0.471 38.940 38.487 -0.029 0.000 0.986 27 N HN -0.013 nan 8.380 nan 0.000 0.447 28 V N 1.163 121.047 119.914 -0.051 0.000 2.295 28 V HA -0.174 3.946 4.120 0.000 0.000 0.246 28 V C 2.487 178.529 176.094 -0.088 0.000 1.049 28 V CA 1.217 63.479 62.300 -0.062 0.000 1.024 28 V CB -0.438 31.345 31.823 -0.067 0.000 0.648 28 V HN 0.009 nan 8.190 nan 0.000 0.447 29 V N 0.548 120.409 119.914 -0.089 0.000 2.252 29 V HA -0.357 3.763 4.120 0.000 0.000 0.249 29 V C 2.318 178.353 176.094 -0.099 0.000 1.056 29 V CA 2.682 64.917 62.300 -0.108 0.000 1.022 29 V CB -0.720 31.057 31.823 -0.077 0.000 0.641 29 V HN 0.720 nan 8.190 nan 0.000 0.445 30 D N -0.679 119.680 120.400 -0.069 0.000 2.144 30 D HA -0.166 4.475 4.640 0.000 0.000 0.199 30 D C 2.102 178.372 176.300 -0.050 0.000 0.984 30 D CA 1.833 55.800 54.000 -0.056 0.000 0.834 30 D CB -0.065 40.709 40.800 -0.043 0.000 0.955 30 D HN 0.443 nan 8.370 nan 0.000 0.465 31 T N -0.126 114.398 114.554 -0.050 0.000 2.777 31 T HA -0.074 4.276 4.350 0.000 0.000 0.266 31 T C 2.054 176.729 174.700 -0.042 0.000 1.040 31 T CA 0.976 63.055 62.100 -0.034 0.000 1.141 31 T CB -0.218 68.634 68.868 -0.027 0.000 0.868 31 T HN 0.200 nan 8.240 nan 0.000 0.444 32 I N 0.794 121.308 120.570 -0.093 0.000 2.179 32 I HA -0.145 4.025 4.170 0.000 0.000 0.242 32 I C 2.499 178.561 176.117 -0.093 0.000 1.088 32 I CA 0.928 62.142 61.300 -0.144 0.000 1.357 32 I CB -0.490 37.281 38.000 -0.383 0.000 1.051 32 I HN 0.074 nan 8.210 nan 0.000 0.409 33 V N 0.845 120.706 119.914 -0.088 0.000 2.343 33 V HA -0.270 3.850 4.120 0.000 0.000 0.247 33 V C 2.557 178.670 176.094 0.032 0.000 1.051 33 V CA 1.869 64.151 62.300 -0.030 0.000 1.036 33 V CB -0.747 31.050 31.823 -0.043 0.000 0.654 33 V HN 0.366 nan 8.190 nan 0.000 0.451 34 R N -0.270 120.240 120.500 0.017 0.000 2.115 34 R HA -0.039 4.301 4.340 0.000 0.000 0.230 34 R C 2.387 178.745 176.300 0.097 0.000 1.111 34 R CA 1.275 57.409 56.100 0.057 0.000 0.976 34 R CB -0.442 29.868 30.300 0.018 0.000 0.870 34 R HN 0.547 nan 8.270 nan 0.000 0.445 35 A N 0.574 123.430 122.820 0.060 0.000 1.872 35 A HA -0.078 4.242 4.320 0.000 0.000 0.214 35 A C 2.291 179.921 177.584 0.076 0.000 1.187 35 A CA 1.053 53.127 52.037 0.062 0.000 0.614 35 A CB -0.436 18.595 19.000 0.052 0.000 0.826 35 A HN 0.091 nan 8.150 nan 0.000 0.442 36 V N -0.215 119.751 119.914 0.087 0.000 2.407 36 V HA -0.283 3.837 4.120 0.000 0.000 0.248 36 V C 2.478 178.627 176.094 0.092 0.000 1.055 36 V CA 2.507 64.865 62.300 0.098 0.000 1.049 36 V CB -1.017 30.877 31.823 0.118 0.000 0.662 36 V HN 0.861 nan 8.190 nan 0.000 0.455 37 H N 2.076 121.161 119.070 0.026 0.000 2.352 37 H HA -0.205 4.350 4.556 -0.001 0.000 0.299 37 H C 2.067 177.406 175.328 0.019 0.000 1.097 37 H CA 2.185 58.245 56.048 0.020 0.000 1.311 37 H CB -0.078 29.691 29.762 0.011 0.000 1.377 37 H HN 0.574 nan 8.280 nan 0.000 0.504 38 K N -0.964 119.409 120.400 -0.046 0.000 2.476 38 K HA 0.191 4.511 4.320 0.000 0.000 0.196 38 K C 1.109 177.672 176.600 -0.061 0.000 1.025 38 K CA 0.533 56.765 56.287 -0.092 0.000 1.138 38 K CB 0.291 32.795 32.500 0.007 0.000 0.860 38 K HN 0.419 nan 8.250 nan 0.000 0.515 39 G N 1.064 109.837 108.800 -0.044 0.000 2.176 39 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 39 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 39 G C -0.364 174.542 174.900 0.010 0.000 0.979 39 G CA 0.245 45.333 45.100 -0.020 0.000 0.641 39 G HN 0.543 nan 8.290 nan 0.000 0.530 40 D N 0.592 121.007 120.400 0.024 0.000 2.329 40 D HA 0.651 5.291 4.640 0.000 0.000 0.246 40 D C 0.570 176.907 176.300 0.062 0.000 1.111 40 D CA 0.253 54.276 54.000 0.038 0.000 0.941 40 D CB 0.975 41.798 40.800 0.039 0.000 1.169 40 D HN 0.111 nan 8.370 nan 0.000 0.441 41 S N 0.160 115.901 115.700 0.068 0.000 2.651 41 S HA 0.592 5.063 4.470 0.000 0.000 0.291 41 S C -0.796 173.877 174.600 0.121 0.000 1.141 41 S CA -0.812 57.447 58.200 0.100 0.000 1.027 41 S CB 1.621 64.865 63.200 0.074 0.000 1.043 41 S HN 0.264 nan 8.310 nan 0.000 0.530 42 V N 2.505 122.533 119.914 0.190 0.000 2.376 42 V HA 0.351 4.471 4.120 0.000 0.000 0.287 42 V C -0.287 175.961 176.094 0.257 0.000 1.015 42 V CA -0.638 61.791 62.300 0.215 0.000 0.834 42 V CB 1.332 33.299 31.823 0.239 0.000 1.001 42 V HN 0.919 nan 8.190 nan 0.000 0.428 43 T N 6.633 121.290 114.554 0.172 0.000 2.733 43 T HA 0.558 4.908 4.350 0.000 0.000 0.294 43 T C 0.063 174.875 174.700 0.186 0.000 0.956 43 T CA 0.026 62.215 62.100 0.149 0.000 0.987 43 T CB 0.405 69.321 68.868 0.081 0.000 0.920 43 T HN 0.428 nan 8.240 nan 0.000 0.470 44 I N 3.764 124.493 120.570 0.264 0.000 2.361 44 I HA 0.159 4.330 4.170 0.000 0.000 0.282 44 I C 0.686 176.946 176.117 0.238 0.000 1.075 44 I CA -0.650 60.817 61.300 0.279 0.000 1.205 44 I CB 0.401 38.662 38.000 0.436 0.000 1.406 44 I HN 0.499 nan 8.210 nan 0.000 0.481 45 T N 4.575 119.217 114.554 0.148 0.000 2.908 45 T HA 0.242 4.593 4.350 0.000 0.000 0.301 45 T C 1.237 176.014 174.700 0.128 0.000 1.019 45 T CA 1.099 63.265 62.100 0.110 0.000 1.152 45 T CB 1.006 69.917 68.868 0.072 0.000 0.966 45 T HN 1.045 nan 8.240 nan 0.000 0.540 46 G N 2.590 111.465 108.800 0.126 0.000 2.659 46 G HA2 -0.295 3.665 3.960 0.000 0.000 0.212 46 G HA3 -0.295 3.665 3.960 0.000 0.000 0.212 46 G C 0.673 175.714 174.900 0.234 0.000 1.226 46 G CA 0.390 45.575 45.100 0.143 0.000 0.739 46 G HN 0.611 nan 8.290 nan 0.000 0.528 47 F N 2.565 122.574 119.950 0.098 0.000 2.074 47 F HA 0.471 5.001 4.527 0.004 0.000 0.290 47 F C 1.640 177.636 175.800 0.328 0.000 1.118 47 F CA 2.929 61.034 58.000 0.175 0.000 1.199 47 F CB 0.011 39.105 39.000 0.157 0.000 1.012 47 F HN 1.131 nan 8.300 nan 0.000 0.472 48 G N -0.824 108.045 108.800 0.115 0.000 2.344 48 G HA2 0.410 4.370 3.960 0.000 0.000 0.282 48 G HA3 0.410 4.370 3.960 0.000 0.000 0.282 48 G C -2.177 172.557 174.900 -0.278 0.000 1.281 48 G CA -0.249 44.627 45.100 -0.372 0.000 0.877 48 G HN 0.159 nan 8.290 nan 0.000 0.494 49 V N 0.396 119.940 119.914 -0.615 0.000 2.577 49 V HA 0.632 4.752 4.120 0.000 0.000 0.303 49 V C -1.086 174.813 176.094 -0.325 0.000 1.042 49 V CA -0.554 61.587 62.300 -0.264 0.000 0.872 49 V CB 1.406 33.120 31.823 -0.181 0.000 0.998 49 V HN 0.571 nan 8.190 nan 0.000 0.423 50 F N 3.723 123.758 119.950 0.141 0.000 2.408 50 F HA 0.654 5.180 4.527 -0.001 0.000 0.344 50 F C 0.643 176.499 175.800 0.092 0.000 1.112 50 F CA -0.235 57.877 58.000 0.188 0.000 1.096 50 F CB 1.399 40.535 39.000 0.228 0.000 1.129 50 F HN 0.655 nan 8.300 nan 0.000 0.486 51 E N 1.708 122.046 120.200 0.230 0.000 2.429 51 E HA 0.353 4.703 4.350 0.000 0.000 0.276 51 E C -1.742 174.930 176.600 0.119 0.000 0.953 51 E CA -1.260 55.221 56.400 0.134 0.000 0.787 51 E CB 2.087 31.821 29.700 0.057 0.000 1.307 51 E HN 0.572 nan 8.360 nan 0.000 0.458 52 Q N 1.148 120.996 119.800 0.080 0.000 2.256 52 Q HA 0.399 4.739 4.340 0.000 0.000 0.257 52 Q C -0.972 175.049 176.000 0.035 0.000 0.936 52 Q CA -0.549 55.289 55.803 0.058 0.000 0.903 52 Q CB 1.313 30.074 28.738 0.039 0.000 1.263 52 Q HN 0.475 nan 8.270 nan 0.000 0.440 53 R N 1.681 122.200 120.500 0.031 0.000 2.888 53 R HA 0.533 4.873 4.340 0.000 0.000 0.266 53 R C -1.135 175.173 176.300 0.013 0.000 1.020 53 R CA -1.083 55.027 56.100 0.017 0.000 0.963 53 R CB 1.447 31.756 30.300 0.014 0.000 1.197 53 R HN 0.340 nan 8.270 nan 0.000 0.481 54 R N 1.238 121.742 120.500 0.007 0.000 2.255 54 R HA 0.251 4.591 4.340 0.000 0.000 0.326 54 R C -0.745 175.558 176.300 0.005 0.000 0.986 54 R CA -0.330 55.773 56.100 0.005 0.000 0.847 54 R CB 0.775 31.076 30.300 0.001 0.000 1.111 54 R HN 0.423 nan 8.270 nan 0.000 0.452 55 R N 2.824 123.328 120.500 0.008 0.000 2.202 55 R HA 0.546 4.886 4.340 0.000 0.000 0.334 55 R C -0.910 175.393 176.300 0.005 0.000 1.036 55 R CA -0.413 55.691 56.100 0.006 0.000 0.878 55 R CB 1.563 31.869 30.300 0.009 0.000 1.067 55 R HN 0.651 nan 8.270 nan 0.000 0.457 56 A N 1.897 124.719 122.820 0.003 0.000 2.343 56 A HA 0.600 4.920 4.320 0.000 0.000 0.308 56 A C 0.247 177.832 177.584 0.001 0.000 1.092 56 A CA 0.023 52.061 52.037 0.002 0.000 0.751 56 A CB 1.551 20.551 19.000 0.000 0.000 1.203 56 A HN 0.879 nan 8.150 nan 0.000 0.452 57 A N 1.334 124.155 122.820 0.002 0.000 3.009 57 A HA -0.152 4.169 4.320 0.000 0.000 0.264 57 A C 0.474 178.059 177.584 0.001 0.000 1.408 57 A CA 1.306 53.343 52.037 0.001 0.000 0.789 57 A CB -1.954 17.046 19.000 0.000 0.000 1.040 57 A HN 1.387 nan 8.150 nan 0.000 0.576 58 R N 0.168 120.669 120.500 0.002 0.000 2.340 58 R HA 0.550 4.891 4.340 0.000 0.000 0.300 58 R C 0.161 176.462 176.300 0.002 0.000 1.069 58 R CA 0.145 56.246 56.100 0.002 0.000 0.984 58 R CB 0.988 31.290 30.300 0.003 0.000 1.003 58 R HN 0.647 nan 8.270 nan 0.000 0.459 59 V N 3.461 123.376 119.914 0.001 0.000 2.785 59 V HA 0.740 4.860 4.120 0.000 0.000 0.300 59 V C -0.513 175.582 176.094 0.002 0.000 1.062 59 V CA 0.337 62.638 62.300 0.002 0.000 1.029 59 V CB 1.403 33.226 31.823 0.001 0.000 1.024 59 V HN 1.027 nan 8.190 nan 0.000 0.477 60 A N 5.984 128.806 122.820 0.002 0.000 2.594 60 A HA 0.671 4.991 4.320 0.000 0.000 0.296 60 A C -0.839 176.746 177.584 0.002 0.000 1.061 60 A CA -0.822 51.216 52.037 0.003 0.000 0.689 60 A CB 1.400 20.402 19.000 0.004 0.000 1.280 60 A HN 0.728 nan 8.150 nan 0.000 0.406 61 R N 1.618 122.120 120.500 0.002 0.000 2.202 61 R HA 0.177 4.517 4.340 0.000 0.000 0.334 61 R C -0.218 176.084 176.300 0.003 0.000 1.036 61 R CA -0.339 55.762 56.100 0.002 0.000 0.878 61 R CB 0.767 31.068 30.300 0.002 0.000 1.067 61 R HN 0.826 nan 8.270 nan 0.000 0.457 62 N N 4.458 123.160 118.700 0.003 0.000 2.417 62 N HA -0.028 4.712 4.740 0.000 0.000 0.272 62 N C -1.603 173.909 175.510 0.003 0.000 1.304 62 N CA -1.244 51.808 53.050 0.003 0.000 0.906 62 N CB 0.780 39.269 38.487 0.003 0.000 1.135 62 N HN 0.270 nan 8.380 nan 0.000 0.483 63 P HA -0.052 nan 4.420 nan 0.000 0.241 63 P C 0.886 178.187 177.300 0.002 0.000 1.191 63 P CA 0.519 63.621 63.100 0.003 0.000 0.771 63 P CB 0.233 31.935 31.700 0.003 0.000 0.929 64 R N 0.363 120.865 120.500 0.003 0.000 2.055 64 R HA -0.057 4.284 4.340 0.000 0.000 0.228 64 R C 1.919 178.220 176.300 0.002 0.000 1.143 64 R CA 2.338 58.440 56.100 0.002 0.000 0.945 64 R CB -0.667 29.634 30.300 0.003 0.000 0.841 64 R HN 0.218 nan 8.270 nan 0.000 0.429 65 T N -4.003 110.552 114.554 0.002 0.000 3.044 65 T HA 0.216 4.566 4.350 0.000 0.000 0.250 65 T C 1.335 176.036 174.700 0.002 0.000 1.081 65 T CA 0.666 62.767 62.100 0.002 0.000 1.040 65 T CB 0.897 69.766 68.868 0.002 0.000 0.962 65 T HN 0.479 nan 8.240 nan 0.000 0.506 66 G N 1.303 110.104 108.800 0.002 0.000 2.267 66 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 66 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 66 G C -0.078 174.823 174.900 0.001 0.000 0.998 66 G CA 0.235 45.336 45.100 0.002 0.000 0.620 66 G HN 0.662 nan 8.290 nan 0.000 0.529 67 E N 1.617 121.817 120.200 0.002 0.000 2.360 67 E HA 0.377 4.727 4.350 0.000 0.000 0.269 67 E C 0.245 176.845 176.600 0.002 0.000 1.022 67 E CA 0.207 56.608 56.400 0.001 0.000 0.887 67 E CB 0.439 30.140 29.700 0.001 0.000 0.990 67 E HN 0.200 nan 8.360 nan 0.000 0.426 68 T N 2.532 117.087 114.554 0.001 0.000 2.870 68 T HA 0.233 4.584 4.350 0.000 0.000 0.300 68 T C -0.118 174.583 174.700 0.002 0.000 0.989 68 T CA -0.494 61.606 62.100 0.001 0.000 1.139 68 T CB 0.297 69.165 68.868 0.001 0.000 0.920 68 T HN 0.301 nan 8.240 nan 0.000 0.537 69 V N 1.107 121.022 119.914 0.002 0.000 2.823 69 V HA 0.617 4.737 4.120 0.000 0.000 0.312 69 V C -0.351 175.744 176.094 0.002 0.000 1.072 69 V CA -1.416 60.885 62.300 0.002 0.000 0.937 69 V CB 1.853 33.678 31.823 0.003 0.000 1.013 69 V HN 0.656 nan 8.190 nan 0.000 0.430 70 K N 2.184 122.585 120.400 0.002 0.000 2.339 70 K HA 0.514 4.834 4.320 0.000 0.000 0.286 70 K C -0.676 175.926 176.600 0.003 0.000 1.050 70 K CA -0.306 55.983 56.287 0.002 0.000 0.956 70 K CB 1.534 34.035 32.500 0.002 0.000 0.990 70 K HN 0.675 nan 8.250 nan 0.000 0.475 71 V N 5.169 125.085 119.914 0.004 0.000 2.498 71 V HA 0.060 4.180 4.120 0.000 0.000 0.279 71 V C 0.383 176.480 176.094 0.005 0.000 1.048 71 V CA -0.625 61.678 62.300 0.005 0.000 0.967 71 V CB 0.904 32.730 31.823 0.006 0.000 0.988 71 V HN 0.728 nan 8.190 nan 0.000 0.473 72 K N 5.108 125.512 120.400 0.006 0.000 2.355 72 K HA 0.295 4.615 4.320 0.000 0.000 0.270 72 K C -2.571 174.033 176.600 0.006 0.000 1.003 72 K CA -1.240 55.050 56.287 0.005 0.000 0.957 72 K CB 0.041 32.545 32.500 0.006 0.000 0.939 72 K HN 0.324 nan 8.250 nan 0.000 0.482 73 P HA -0.057 nan 4.420 nan 0.000 0.266 73 P C -0.794 176.511 177.300 0.008 0.000 1.186 73 P CA 0.123 63.226 63.100 0.006 0.000 0.767 73 P CB 0.717 32.420 31.700 0.004 0.000 0.820 74 T N 1.104 115.664 114.554 0.010 0.000 2.916 74 T HA 0.412 4.763 4.350 0.000 0.000 0.305 74 T C -0.784 173.925 174.700 0.014 0.000 1.119 74 T CA -0.526 61.582 62.100 0.013 0.000 1.008 74 T CB 0.577 69.455 68.868 0.017 0.000 1.129 74 T HN 0.139 nan 8.240 nan 0.000 0.480 75 S N 2.175 117.884 115.700 0.016 0.000 2.513 75 S HA 0.618 5.089 4.470 0.000 0.000 0.276 75 S C -0.019 174.599 174.600 0.030 0.000 1.254 75 S CA -0.681 57.529 58.200 0.017 0.000 1.053 75 S CB 0.790 63.994 63.200 0.006 0.000 0.958 75 S HN 0.824 nan 8.310 nan 0.000 0.491 76 V N 1.175 121.109 119.914 0.034 0.000 2.823 76 V HA 0.791 4.911 4.120 0.000 0.000 0.312 76 V C -2.931 173.201 176.094 0.063 0.000 1.072 76 V CA -2.923 59.405 62.300 0.047 0.000 0.937 76 V CB 1.633 33.479 31.823 0.039 0.000 1.013 76 V HN 0.566 nan 8.190 nan 0.000 0.430 77 P HA 0.748 nan 4.420 nan 0.000 0.281 77 P C -0.723 176.653 177.300 0.127 0.000 1.249 77 P CA -0.243 62.928 63.100 0.119 0.000 0.810 77 P CB 1.707 33.487 31.700 0.133 0.000 1.008 78 A N 1.724 124.640 122.820 0.160 0.000 2.594 78 A HA 0.713 5.033 4.320 0.000 0.000 0.295 78 A C -2.016 175.671 177.584 0.172 0.000 1.071 78 A CA -0.504 51.614 52.037 0.134 0.000 0.685 78 A CB 1.167 20.201 19.000 0.056 0.000 1.285 78 A HN 0.459 nan 8.150 nan 0.000 0.405 79 F N 1.336 121.230 119.950 -0.093 0.000 2.518 79 F HA 0.673 5.196 4.527 -0.007 0.000 0.323 79 F C -0.098 175.535 175.800 -0.279 0.000 1.129 79 F CA -0.402 57.404 58.000 -0.323 0.000 0.920 79 F CB 1.616 40.328 39.000 -0.481 0.000 1.160 79 F HN 0.572 nan 8.300 nan 0.000 0.440 80 R N 6.841 126.776 120.500 -0.941 0.000 2.215 80 R HA 0.361 4.701 4.340 0.000 0.000 0.336 80 R C -2.571 173.025 176.300 -1.173 0.000 0.996 80 R CA -1.817 53.824 56.100 -0.765 0.000 0.847 80 R CB 1.137 31.172 30.300 -0.443 0.000 1.127 80 R HN 0.384 nan 8.270 nan 0.000 0.465 81 P HA -0.076 nan 4.420 nan 0.000 0.264 81 P C 0.089 177.161 177.300 -0.381 0.000 1.183 81 P CA 0.239 62.963 63.100 -0.627 0.000 0.763 81 P CB 0.673 32.140 31.700 -0.388 0.000 0.807 82 G N 1.905 110.597 108.800 -0.181 0.000 2.507 82 G HA2 0.340 4.300 3.960 0.000 0.000 0.271 82 G HA3 0.340 4.300 3.960 0.000 0.000 0.271 82 G C 1.203 176.108 174.900 0.007 0.000 1.189 82 G CA 0.016 45.079 45.100 -0.062 0.000 0.859 82 G HN 0.502 nan 8.290 nan 0.000 0.542 83 A N 0.456 123.273 122.820 -0.004 0.000 1.927 83 A HA -0.167 4.153 4.320 0.000 0.000 0.220 83 A C 2.345 179.962 177.584 0.055 0.000 1.185 83 A CA 2.027 54.069 52.037 0.010 0.000 0.639 83 A CB -0.343 18.659 19.000 0.004 0.000 0.820 83 A HN 0.531 nan 8.150 nan 0.000 0.451 84 Q N -1.819 118.037 119.800 0.093 0.000 2.137 84 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 84 Q C 1.910 178.035 176.000 0.210 0.000 0.960 84 Q CA 0.843 56.719 55.803 0.121 0.000 0.847 84 Q CB -0.649 28.153 28.738 0.106 0.000 0.915 84 Q HN 0.680 nan 8.270 nan 0.000 0.448 85 F N 2.088 122.073 119.950 0.057 0.000 2.134 85 F HA -0.147 4.383 4.527 0.006 0.000 0.299 85 F C 1.725 177.547 175.800 0.037 0.000 1.097 85 F CA 1.279 59.324 58.000 0.076 0.000 1.264 85 F CB -0.140 38.909 39.000 0.080 0.000 1.001 85 F HN 0.021 nan 8.300 nan 0.000 0.479 86 K N -0.028 120.439 120.400 0.113 0.000 2.057 86 K HA -0.092 4.228 4.320 0.000 0.000 0.207 86 K C 2.285 178.908 176.600 0.038 0.000 1.049 86 K CA 1.355 57.631 56.287 -0.018 0.000 0.931 86 K CB -0.517 31.949 32.500 -0.057 0.000 0.714 86 K HN 0.242 nan 8.250 nan 0.000 0.440 87 A N 0.927 123.788 122.820 0.069 0.000 1.933 87 A HA -0.106 4.215 4.320 0.000 0.000 0.218 87 A C 2.354 179.982 177.584 0.074 0.000 1.175 87 A CA 1.311 53.382 52.037 0.057 0.000 0.628 87 A CB -0.535 18.496 19.000 0.052 0.000 0.814 87 A HN 0.069 nan 8.150 nan 0.000 0.444 88 V N -0.583 119.404 119.914 0.121 0.000 2.323 88 V HA -0.187 3.934 4.120 0.000 0.000 0.244 88 V C 2.554 178.719 176.094 0.119 0.000 1.041 88 V CA 1.864 64.239 62.300 0.125 0.000 1.025 88 V CB -0.683 31.237 31.823 0.162 0.000 0.656 88 V HN 0.355 nan 8.190 nan 0.000 0.451 89 V N 1.094 121.093 119.914 0.142 0.000 2.343 89 V HA -0.213 3.907 4.120 0.000 0.000 0.247 89 V C 2.709 178.825 176.094 0.037 0.000 1.051 89 V CA 2.248 64.601 62.300 0.088 0.000 1.036 89 V CB -0.761 31.078 31.823 0.026 0.000 0.654 89 V HN 0.762 nan 8.190 nan 0.000 0.451 90 S N 0.072 115.786 115.700 0.023 0.000 2.447 90 S HA 0.089 4.559 4.470 0.000 0.000 0.233 90 S C 1.748 176.358 174.600 0.018 0.000 1.006 90 S CA 1.189 59.395 58.200 0.009 0.000 0.957 90 S CB 0.167 63.367 63.200 -0.000 0.000 0.773 90 S HN 1.272 nan 8.310 nan 0.000 0.507 91 G N 0.259 109.078 108.800 0.030 0.000 2.159 91 G HA2 -0.152 3.808 3.960 0.000 0.000 0.227 91 G HA3 -0.152 3.808 3.960 0.000 0.000 0.227 91 G C 0.910 175.825 174.900 0.024 0.000 0.986 91 G CA 0.304 45.421 45.100 0.028 0.000 0.651 91 G HN 1.142 nan 8.290 nan 0.000 0.523 92 A N -1.096 121.739 122.820 0.024 0.000 1.898 92 A HA 0.510 4.830 4.320 0.000 0.000 0.216 92 A C 1.583 179.182 177.584 0.024 0.000 1.181 92 A CA 2.905 54.954 52.037 0.020 0.000 0.620 92 A CB -0.432 18.578 19.000 0.017 0.000 0.819 92 A HN 2.002 nan 8.150 nan 0.000 0.442 93 Q N -1.514 118.306 119.800 0.033 0.000 2.306 93 Q HA 0.648 4.988 4.340 0.000 0.000 0.265 93 Q C -0.226 175.797 176.000 0.039 0.000 1.022 93 Q CA -0.230 55.594 55.803 0.035 0.000 0.853 93 Q CB 0.414 29.177 28.738 0.042 0.000 1.327 93 Q HN 1.202 nan 8.270 nan 0.000 0.449 94 R N 0.957 121.476 120.500 0.032 0.000 2.457 94 R HA 0.758 5.098 4.340 0.000 0.000 0.284 94 R C 0.093 176.412 176.300 0.032 0.000 1.024 94 R CA -0.545 55.573 56.100 0.031 0.000 1.025 94 R CB 0.130 30.444 30.300 0.023 0.000 1.063 94 R HN 0.826 nan 8.270 nan 0.000 0.493 95 L N 3.048 124.290 121.223 0.032 0.000 2.483 95 L HA 0.263 4.603 4.340 0.000 0.000 0.275 95 L C -1.145 175.735 176.870 0.017 0.000 1.220 95 L CA -1.263 53.592 54.840 0.026 0.000 0.833 95 L CB 0.714 42.787 42.059 0.024 0.000 1.102 95 L HN 0.684 nan 8.230 nan 0.000 0.490 96 P HA 0.288 nan 4.420 nan 0.000 0.271 96 P C -1.062 176.241 177.300 0.005 0.000 1.218 96 P CA -0.301 62.804 63.100 0.007 0.000 0.780 96 P CB 1.178 32.880 31.700 0.003 0.000 0.901 97 A N 0.000 122.823 122.820 0.005 0.000 2.254 97 A HA 0.000 4.320 4.320 0.000 0.000 0.244 97 A CA 0.000 52.039 52.037 0.003 0.000 0.836 97 A CB 0.000 19.003 19.000 0.006 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486