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 3ipd_1_E DATA FIRST_RESID 26 DATA SEQUENCE GSHMRRLQQT QAQVDEVVDI MRVNVDKVLE RDQKLSELDD RADALQAGAS DATA SEQUENCE QFETSAAKLK RKYWWKNLKM MIILGVICAI ILIIIIVYFS T 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 26 G C 0.000 174.906 174.900 0.010 0.000 0.946 26 G CA 0.000 45.136 45.100 0.060 0.000 0.502 27 S N 0.317 115.964 115.700 -0.089 0.000 2.660 27 S HA 0.161 4.632 4.470 0.001 0.000 0.223 27 S C 1.241 175.640 174.600 -0.334 0.000 0.963 27 S CA 1.345 59.416 58.200 -0.216 0.000 0.932 27 S CB -0.439 62.602 63.200 -0.265 0.000 0.775 27 S HN 0.578 nan 8.310 nan 0.000 0.531 28 H N -0.572 118.497 119.070 -0.000 0.000 2.740 28 H HA 0.438 4.995 4.556 0.000 0.000 0.265 28 H C 1.322 176.650 175.328 -0.000 0.000 0.978 28 H CA 0.414 56.462 56.048 -0.000 0.000 1.198 28 H CB 0.072 29.834 29.762 -0.000 0.000 1.467 28 H HN 0.421 nan 8.280 nan 0.000 0.511 29 M N 0.259 119.913 119.600 0.091 0.000 2.561 29 M HA 0.111 4.592 4.480 0.001 0.000 0.238 29 M C 1.328 177.642 176.300 0.024 0.000 1.131 29 M CA 0.590 55.922 55.300 0.053 0.000 1.046 29 M CB 0.197 32.823 32.600 0.043 0.000 1.532 29 M HN -0.064 nan 8.290 nan 0.000 0.497 30 R N -0.321 120.184 120.500 0.008 0.000 2.105 30 R HA 0.205 4.545 4.340 0.001 0.000 0.214 30 R C 1.934 178.235 176.300 0.002 0.000 1.091 30 R CA 0.826 56.923 56.100 -0.004 0.000 1.007 30 R CB -0.233 30.053 30.300 -0.024 0.000 0.912 30 R HN 0.407 nan 8.270 nan 0.000 0.450 31 R N 0.683 121.188 120.500 0.007 0.000 2.096 31 R HA -0.105 4.235 4.340 0.001 0.000 0.240 31 R C 2.385 178.696 176.300 0.019 0.000 1.139 31 R CA 1.510 57.619 56.100 0.015 0.000 0.952 31 R CB -0.675 29.646 30.300 0.034 0.000 0.854 31 R HN 0.138 nan 8.270 nan 0.000 0.436 32 L N 0.678 121.916 121.223 0.026 0.000 2.042 32 L HA -0.239 4.102 4.340 0.001 0.000 0.210 32 L C 2.912 179.790 176.870 0.013 0.000 1.076 32 L CA 1.579 56.431 54.840 0.021 0.000 0.749 32 L CB -0.696 41.378 42.059 0.024 0.000 0.893 32 L HN 0.323 nan 8.230 nan 0.000 0.432 33 Q N 0.001 119.807 119.800 0.011 0.000 2.030 33 Q HA -0.252 4.088 4.340 0.001 0.000 0.204 33 Q C 2.277 178.280 176.000 0.005 0.000 0.986 33 Q CA 1.856 57.663 55.803 0.007 0.000 0.843 33 Q CB 0.031 28.772 28.738 0.004 0.000 0.904 33 Q HN 0.542 nan 8.270 nan 0.000 0.420 34 Q N -1.077 118.726 119.800 0.004 0.000 2.250 34 Q HA -0.023 4.318 4.340 0.001 0.000 0.200 34 Q C 1.925 177.927 176.000 0.004 0.000 0.941 34 Q CA 1.372 57.177 55.803 0.002 0.000 0.872 34 Q CB 0.408 29.145 28.738 -0.000 0.000 0.965 34 Q HN 0.380 nan 8.270 nan 0.000 0.480 35 T N 1.119 115.676 114.554 0.006 0.000 3.007 35 T HA -0.158 4.193 4.350 0.001 0.000 0.270 35 T C 1.627 176.331 174.700 0.006 0.000 1.107 35 T CA 1.254 63.358 62.100 0.007 0.000 1.118 35 T CB 0.028 68.902 68.868 0.011 0.000 0.889 35 T HN 0.160 nan 8.240 nan 0.000 0.506 36 Q N 1.594 121.397 119.800 0.006 0.000 2.036 36 Q HA 0.251 4.591 4.340 0.001 0.000 0.195 36 Q C 2.436 178.438 176.000 0.004 0.000 0.971 36 Q CA 1.556 57.362 55.803 0.005 0.000 0.826 36 Q CB -0.826 27.916 28.738 0.006 0.000 0.896 36 Q HN 0.369 nan 8.270 nan 0.000 0.449 37 A N 0.752 123.574 122.820 0.003 0.000 1.986 37 A HA -0.286 4.034 4.320 0.001 0.000 0.220 37 A C 2.022 179.607 177.584 0.002 0.000 1.171 37 A CA 1.811 53.850 52.037 0.002 0.000 0.640 37 A CB -0.668 18.333 19.000 0.002 0.000 0.811 37 A HN 0.571 nan 8.150 nan 0.000 0.451 38 Q N -0.642 119.160 119.800 0.002 0.000 2.002 38 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 38 Q C 2.267 178.268 176.000 0.002 0.000 0.988 38 Q CA 1.817 57.621 55.803 0.002 0.000 0.843 38 Q CB -0.589 28.150 28.738 0.002 0.000 0.908 38 Q HN 0.501 nan 8.270 nan 0.000 0.420 39 V N 2.030 121.945 119.914 0.003 0.000 2.332 39 V HA -0.265 3.855 4.120 0.001 0.000 0.248 39 V C 1.809 177.905 176.094 0.002 0.000 1.055 39 V CA 2.003 64.304 62.300 0.002 0.000 1.038 39 V CB -0.627 31.198 31.823 0.003 0.000 0.651 39 V HN 0.318 nan 8.190 nan 0.000 0.450 40 D N -0.370 120.031 120.400 0.002 0.000 2.106 40 D HA -0.239 4.401 4.640 0.001 0.000 0.191 40 D C 2.153 178.453 176.300 0.001 0.000 0.997 40 D CA 1.803 55.804 54.000 0.002 0.000 0.834 40 D CB -0.250 40.550 40.800 0.002 0.000 0.956 40 D HN 0.588 nan 8.370 nan 0.000 0.448 41 E N 0.385 120.586 120.200 0.001 0.000 2.070 41 E HA -0.170 4.180 4.350 0.001 0.000 0.197 41 E C 2.193 178.794 176.600 0.001 0.000 1.004 41 E CA 1.130 57.531 56.400 0.001 0.000 0.805 41 E CB 0.133 29.833 29.700 0.001 0.000 0.744 41 E HN 0.033 nan 8.360 nan 0.000 0.451 42 V N 0.592 120.507 119.914 0.001 0.000 2.220 42 V HA -0.280 3.840 4.120 0.001 0.000 0.246 42 V C 2.502 178.596 176.094 0.001 0.000 1.049 42 V CA 1.813 64.113 62.300 0.001 0.000 1.003 42 V CB -0.657 31.166 31.823 0.001 0.000 0.634 42 V HN 0.210 nan 8.190 nan 0.000 0.444 43 V N 0.365 120.279 119.914 0.001 0.000 2.407 43 V HA -0.255 3.865 4.120 0.001 0.000 0.248 43 V C 2.240 178.335 176.094 0.001 0.000 1.055 43 V CA 2.116 64.417 62.300 0.001 0.000 1.049 43 V CB -0.928 30.895 31.823 0.001 0.000 0.662 43 V HN 0.527 nan 8.190 nan 0.000 0.455 44 D N 0.261 120.661 120.400 0.001 0.000 2.123 44 D HA -0.139 4.501 4.640 0.001 0.000 0.196 44 D C 2.065 178.365 176.300 0.000 0.000 0.992 44 D CA 1.391 55.391 54.000 0.000 0.000 0.833 44 D CB -0.217 40.583 40.800 0.000 0.000 0.954 44 D HN 0.383 nan 8.370 nan 0.000 0.455 45 I N 0.242 120.812 120.570 0.000 0.000 2.163 45 I HA -0.217 3.954 4.170 0.001 0.000 0.240 45 I C 2.183 178.300 176.117 0.000 0.000 1.081 45 I CA 0.758 62.058 61.300 0.000 0.000 1.353 45 I CB -0.180 37.820 38.000 0.000 0.000 1.054 45 I HN 0.013 nan 8.210 nan 0.000 0.407 46 M N 0.076 119.676 119.600 0.000 0.000 2.435 46 M HA -0.180 4.301 4.480 0.001 0.000 0.262 46 M C 2.209 178.509 176.300 0.000 0.000 1.065 46 M CA 1.449 56.749 55.300 0.000 0.000 1.076 46 M CB -1.138 31.462 32.600 0.000 0.000 1.403 46 M HN 0.253 nan 8.290 nan 0.000 0.454 47 R N -0.517 119.983 120.500 0.000 0.000 2.066 47 R HA -0.062 4.278 4.340 0.001 0.000 0.232 47 R C 2.167 178.467 176.300 -0.000 0.000 1.131 47 R CA 1.225 57.325 56.100 -0.000 0.000 0.955 47 R CB -0.347 29.953 30.300 0.000 0.000 0.851 47 R HN 0.233 nan 8.270 nan 0.000 0.432 48 V N 1.758 121.672 119.914 -0.000 0.000 2.667 48 V HA -0.169 3.952 4.120 0.001 0.000 0.252 48 V C 1.719 177.812 176.094 -0.000 0.000 1.065 48 V CA 1.310 63.610 62.300 -0.000 0.000 1.083 48 V CB -0.577 31.246 31.823 -0.000 0.000 0.692 48 V HN 0.289 nan 8.190 nan 0.000 0.468 49 N N 0.537 119.237 118.700 -0.000 0.000 2.120 49 N HA -0.123 4.617 4.740 0.001 0.000 0.188 49 N C 1.782 177.292 175.510 -0.000 0.000 1.024 49 N CA 1.252 54.301 53.050 -0.000 0.000 0.852 49 N CB -0.416 38.071 38.487 -0.000 0.000 1.003 49 N HN 0.336 nan 8.380 nan 0.000 0.424 50 V N 1.441 121.355 119.914 -0.000 0.000 2.407 50 V HA -0.181 3.939 4.120 0.001 0.000 0.248 50 V C 1.392 177.485 176.094 -0.001 0.000 1.055 50 V CA 1.535 63.835 62.300 -0.000 0.000 1.049 50 V CB -0.426 31.397 31.823 -0.000 0.000 0.662 50 V HN 0.222 nan 8.190 nan 0.000 0.455 51 D N -0.203 120.197 120.400 -0.001 0.000 2.310 51 D HA -0.102 4.538 4.640 0.001 0.000 0.212 51 D C 2.163 178.463 176.300 -0.001 0.000 0.965 51 D CA 0.910 54.909 54.000 -0.001 0.000 0.879 51 D CB -0.023 40.776 40.800 -0.001 0.000 0.921 51 D HN 0.481 nan 8.370 nan 0.000 0.510 52 K N -0.110 120.289 120.400 -0.001 0.000 2.166 52 K HA 0.052 4.372 4.320 0.001 0.000 0.201 52 K C 1.967 178.567 176.600 -0.001 0.000 1.052 52 K CA 0.215 56.502 56.287 -0.001 0.000 0.969 52 K CB 0.298 32.797 32.500 -0.001 0.000 0.761 52 K HN -0.067 nan 8.250 nan 0.000 0.459 53 V N 1.681 121.594 119.914 -0.001 0.000 2.867 53 V HA -0.171 3.950 4.120 0.001 0.000 0.260 53 V C 1.758 177.851 176.094 -0.001 0.000 1.099 53 V CA 1.224 63.523 62.300 -0.001 0.000 1.122 53 V CB -0.389 31.433 31.823 -0.001 0.000 0.708 53 V HN 0.175 nan 8.190 nan 0.000 0.490 54 L N -0.690 120.532 121.223 -0.001 0.000 2.202 54 L HA 0.056 4.396 4.340 0.001 0.000 0.205 54 L C 2.353 179.222 176.870 -0.001 0.000 1.083 54 L CA 1.434 56.274 54.840 -0.001 0.000 0.790 54 L CB -0.678 41.380 42.059 -0.001 0.000 0.942 54 L HN 0.274 nan 8.230 nan 0.000 0.452 55 E N -0.599 119.600 120.200 -0.001 0.000 2.153 55 E HA -0.224 4.126 4.350 0.001 0.000 0.194 55 E C 2.223 178.822 176.600 -0.002 0.000 0.988 55 E CA 0.567 56.966 56.400 -0.002 0.000 0.811 55 E CB 0.007 29.706 29.700 -0.002 0.000 0.746 55 E HN 0.313 nan 8.360 nan 0.000 0.466 56 R N 0.984 121.483 120.500 -0.002 0.000 2.073 56 R HA -0.181 4.160 4.340 0.001 0.000 0.234 56 R C 1.935 178.234 176.300 -0.002 0.000 1.134 56 R CA 1.857 57.956 56.100 -0.002 0.000 0.952 56 R CB -0.135 30.165 30.300 -0.001 0.000 0.850 56 R HN 0.055 nan 8.270 nan 0.000 0.433 57 D N 0.150 120.549 120.400 -0.001 0.000 2.108 57 D HA -0.211 4.429 4.640 0.001 0.000 0.190 57 D C 1.938 178.237 176.300 -0.002 0.000 0.995 57 D CA 1.772 55.771 54.000 -0.001 0.000 0.834 57 D CB -0.051 40.748 40.800 -0.001 0.000 0.967 57 D HN 0.275 nan 8.370 nan 0.000 0.446 58 Q N -0.736 119.063 119.800 -0.002 0.000 2.124 58 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 58 Q C 2.008 178.007 176.000 -0.002 0.000 0.977 58 Q CA 0.999 56.801 55.803 -0.002 0.000 0.850 58 Q CB 0.104 28.841 28.738 -0.002 0.000 0.901 58 Q HN 0.146 nan 8.270 nan 0.000 0.429 59 K N 0.171 120.569 120.400 -0.002 0.000 2.228 59 K HA -0.061 4.260 4.320 0.001 0.000 0.202 59 K C 1.867 178.466 176.600 -0.003 0.000 1.051 59 K CA 0.551 56.837 56.287 -0.003 0.000 0.960 59 K CB -0.060 32.438 32.500 -0.003 0.000 0.743 59 K HN 0.149 nan 8.250 nan 0.000 0.458 60 L N 0.425 121.647 121.223 -0.002 0.000 2.116 60 L HA 0.032 4.372 4.340 0.001 0.000 0.200 60 L C 2.353 179.222 176.870 -0.002 0.000 1.084 60 L CA 1.327 56.165 54.840 -0.002 0.000 0.766 60 L CB -0.823 41.234 42.059 -0.002 0.000 0.930 60 L HN 0.006 nan 8.230 nan 0.000 0.453 61 S N -0.860 114.839 115.700 -0.002 0.000 2.423 61 S HA -0.293 4.178 4.470 0.001 0.000 0.238 61 S C 1.996 176.594 174.600 -0.002 0.000 1.028 61 S CA 1.870 60.069 58.200 -0.002 0.000 1.000 61 S CB -0.361 62.838 63.200 -0.001 0.000 0.797 61 S HN 0.576 nan 8.310 nan 0.000 0.487 62 E N -0.255 119.944 120.200 -0.002 0.000 2.076 62 E HA -0.074 4.277 4.350 0.001 0.000 0.190 62 E C 2.120 178.719 176.600 -0.003 0.000 0.979 62 E CA 0.828 57.226 56.400 -0.003 0.000 0.807 62 E CB -0.249 29.450 29.700 -0.003 0.000 0.761 62 E HN 0.503 nan 8.360 nan 0.000 0.454 63 L N 1.570 122.791 121.223 -0.003 0.000 2.131 63 L HA -0.167 4.173 4.340 0.001 0.000 0.210 63 L C 1.818 178.686 176.870 -0.004 0.000 1.092 63 L CA 2.035 56.873 54.840 -0.004 0.000 0.759 63 L CB -0.247 41.809 42.059 -0.004 0.000 0.903 63 L HN 0.138 nan 8.230 nan 0.000 0.435 64 D N -0.972 119.426 120.400 -0.003 0.000 2.219 64 D HA -0.184 4.457 4.640 0.001 0.000 0.205 64 D C 1.520 177.819 176.300 -0.002 0.000 0.970 64 D CA 0.965 54.964 54.000 -0.002 0.000 0.851 64 D CB 0.045 40.844 40.800 -0.002 0.000 0.943 64 D HN 0.381 nan 8.370 nan 0.000 0.488 65 D N -0.706 119.692 120.400 -0.002 0.000 2.269 65 D HA -0.003 4.637 4.640 0.001 0.000 0.208 65 D C 1.715 178.013 176.300 -0.002 0.000 0.963 65 D CA 0.510 54.509 54.000 -0.002 0.000 0.864 65 D CB 0.057 40.856 40.800 -0.002 0.000 0.936 65 D HN 0.267 nan 8.370 nan 0.000 0.505 66 R N -0.045 120.453 120.500 -0.003 0.000 2.265 66 R HA 0.296 4.636 4.340 0.001 0.000 0.194 66 R C 1.959 178.257 176.300 -0.005 0.000 0.931 66 R CA 0.437 56.534 56.100 -0.005 0.000 1.032 66 R CB 0.277 30.573 30.300 -0.006 0.000 0.980 66 R HN 0.018 nan 8.270 nan 0.000 0.497 67 A N 1.428 124.246 122.820 -0.004 0.000 1.930 67 A HA -0.171 4.150 4.320 0.001 0.000 0.217 67 A C 1.409 178.993 177.584 -0.001 0.000 1.175 67 A CA 1.551 53.586 52.037 -0.003 0.000 0.627 67 A CB -0.156 18.843 19.000 -0.002 0.000 0.815 67 A HN 0.090 nan 8.150 nan 0.000 0.443 68 D N -0.018 120.382 120.400 -0.001 0.000 2.106 68 D HA 0.040 4.680 4.640 0.001 0.000 0.203 68 D C 2.057 178.358 176.300 0.002 0.000 0.977 68 D CA 1.516 55.516 54.000 0.001 0.000 0.844 68 D CB -0.481 40.319 40.800 0.001 0.000 1.002 68 D HN 0.344 nan 8.370 nan 0.000 0.461 69 A N -0.065 122.755 122.820 0.001 0.000 2.277 69 A HA -0.045 4.275 4.320 0.001 0.000 0.208 69 A C 1.655 179.239 177.584 -0.000 0.000 1.202 69 A CA 0.673 52.710 52.037 0.001 0.000 0.762 69 A CB -0.229 18.771 19.000 -0.000 0.000 0.770 69 A HN 0.194 nan 8.150 nan 0.000 0.487 70 L N -2.307 118.915 121.223 -0.001 0.000 2.993 70 L HA 0.216 4.556 4.340 0.001 0.000 0.264 70 L C 1.748 178.619 176.870 0.001 0.000 1.154 70 L CA 0.792 55.629 54.840 -0.004 0.000 0.972 70 L CB -0.029 42.023 42.059 -0.011 0.000 1.373 70 L HN 0.497 nan 8.230 nan 0.000 0.564 71 Q N -0.678 119.124 119.800 0.004 0.000 2.389 71 Q HA 0.062 4.402 4.340 0.001 0.000 0.204 71 Q C 1.524 177.533 176.000 0.016 0.000 0.944 71 Q CA 1.011 56.820 55.803 0.009 0.000 0.908 71 Q CB 0.481 29.223 28.738 0.007 0.000 1.002 71 Q HN 0.523 nan 8.270 nan 0.000 0.493 72 A N -0.569 122.260 122.820 0.015 0.000 2.014 72 A HA 0.196 4.516 4.320 0.001 0.000 0.210 72 A C 2.057 179.659 177.584 0.030 0.000 1.188 72 A CA 0.737 52.786 52.037 0.020 0.000 0.731 72 A CB -0.360 18.648 19.000 0.013 0.000 0.858 72 A HN 0.455 nan 8.150 nan 0.000 0.464 73 G N -0.372 108.443 108.800 0.026 0.000 2.484 73 G HA2 0.138 4.098 3.960 0.001 0.000 0.218 73 G HA3 0.138 4.098 3.960 0.001 0.000 0.218 73 G C 1.488 176.424 174.900 0.061 0.000 1.130 73 G CA 1.252 46.373 45.100 0.036 0.000 0.784 73 G HN 0.667 nan 8.290 nan 0.000 0.543 74 A N 0.266 123.115 122.820 0.048 0.000 1.887 74 A HA 0.213 4.533 4.320 0.001 0.000 0.212 74 A C 2.446 180.096 177.584 0.110 0.000 1.198 74 A CA 1.746 53.825 52.037 0.070 0.000 0.628 74 A CB -0.524 18.494 19.000 0.031 0.000 0.847 74 A HN 0.312 nan 8.150 nan 0.000 0.449 75 S N -1.018 114.723 115.700 0.068 0.000 2.561 75 S HA -0.075 4.395 4.470 0.001 0.000 0.225 75 S C 1.868 176.498 174.600 0.050 0.000 0.977 75 S CA 1.057 59.289 58.200 0.054 0.000 0.926 75 S CB -0.253 62.965 63.200 0.030 0.000 0.769 75 S HN 0.654 nan 8.310 nan 0.000 0.533 76 Q N -0.879 118.963 119.800 0.070 0.000 2.339 76 Q HA 0.097 4.437 4.340 0.001 0.000 0.205 76 Q C 1.479 177.524 176.000 0.075 0.000 0.925 76 Q CA 0.497 56.333 55.803 0.054 0.000 0.898 76 Q CB -0.106 28.663 28.738 0.052 0.000 1.013 76 Q HN 0.675 nan 8.270 nan 0.000 0.504 77 F N 1.173 121.115 119.950 -0.012 0.000 2.615 77 F HA 0.045 4.572 4.527 0.001 0.000 0.297 77 F C 2.052 177.843 175.800 -0.015 0.000 1.124 77 F CA 0.726 58.718 58.000 -0.014 0.000 1.451 77 F CB 0.397 39.389 39.000 -0.013 0.000 1.103 77 F HN 0.097 nan 8.300 nan 0.000 0.569 78 E N -0.090 120.174 120.200 0.108 0.000 2.216 78 E HA -0.110 4.240 4.350 0.001 0.000 0.192 78 E C 1.678 178.236 176.600 -0.069 0.000 0.988 78 E CA 1.425 57.843 56.400 0.030 0.000 0.834 78 E CB -0.145 29.591 29.700 0.059 0.000 0.772 78 E HN 0.331 nan 8.360 nan 0.000 0.479 79 T N 0.108 114.616 114.554 -0.075 0.000 2.770 79 T HA -0.042 4.308 4.350 0.001 0.000 0.258 79 T C 2.032 176.639 174.700 -0.156 0.000 1.039 79 T CA 1.326 63.370 62.100 -0.092 0.000 1.143 79 T CB -0.230 68.601 68.868 -0.061 0.000 0.866 79 T HN 0.085 nan 8.240 nan 0.000 0.428 80 S N 1.173 116.741 115.700 -0.221 0.000 2.387 80 S HA -0.112 4.358 4.470 0.001 0.000 0.230 80 S C 2.407 176.788 174.600 -0.365 0.000 1.035 80 S CA 1.160 59.184 58.200 -0.294 0.000 1.014 80 S CB -0.436 62.542 63.200 -0.369 0.000 0.836 80 S HN 0.567 nan 8.310 nan 0.000 0.466 81 A N 1.172 123.704 122.820 -0.480 0.000 1.898 81 A HA 0.288 4.608 4.320 0.001 0.000 0.214 81 A C 2.352 179.828 177.584 -0.179 0.000 1.183 81 A CA 1.437 53.249 52.037 -0.375 0.000 0.622 81 A CB -1.081 17.701 19.000 -0.363 0.000 0.824 81 A HN 0.500 nan 8.150 nan 0.000 0.444 82 A N 0.111 122.849 122.820 -0.137 0.000 1.892 82 A HA -0.221 4.099 4.320 0.001 0.000 0.218 82 A C 2.139 179.672 177.584 -0.085 0.000 1.188 82 A CA 2.006 53.993 52.037 -0.084 0.000 0.631 82 A CB -0.478 18.479 19.000 -0.072 0.000 0.822 82 A HN 0.523 nan 8.150 nan 0.000 0.447 83 K N -0.651 119.684 120.400 -0.108 0.000 2.057 83 K HA 0.046 4.367 4.320 0.001 0.000 0.206 83 K C 1.721 178.274 176.600 -0.078 0.000 1.050 83 K CA 1.125 57.350 56.287 -0.104 0.000 0.935 83 K CB -0.344 32.089 32.500 -0.112 0.000 0.715 83 K HN 0.457 nan 8.250 nan 0.000 0.439 84 L N 1.136 122.301 121.223 -0.097 0.000 2.450 84 L HA -0.179 4.162 4.340 0.001 0.000 0.224 84 L C 2.405 179.268 176.870 -0.012 0.000 1.149 84 L CA 0.979 55.776 54.840 -0.073 0.000 0.816 84 L CB -0.208 41.769 42.059 -0.138 0.000 0.932 84 L HN 0.178 nan 8.230 nan 0.000 0.449 85 K N 0.085 120.492 120.400 0.013 0.000 2.063 85 K HA -0.052 4.268 4.320 0.001 0.000 0.204 85 K C 2.183 178.918 176.600 0.224 0.000 1.039 85 K CA 0.348 56.711 56.287 0.126 0.000 0.957 85 K CB 0.150 32.701 32.500 0.085 0.000 0.764 85 K HN 0.089 nan 8.250 nan 0.000 0.447 86 R N 1.180 121.724 120.500 0.072 0.000 2.148 86 R HA -0.190 4.150 4.340 0.001 0.000 0.230 86 R C 2.363 178.698 176.300 0.057 0.000 1.120 86 R CA 2.325 58.421 56.100 -0.006 0.000 0.902 86 R CB -0.463 29.714 30.300 -0.204 0.000 0.839 86 R HN 0.125 nan 8.270 nan 0.000 0.431 87 K N -0.318 120.057 120.400 -0.042 0.000 2.077 87 K HA -0.306 4.014 4.320 0.001 0.000 0.213 87 K C 2.119 178.828 176.600 0.181 0.000 1.051 87 K CA 2.236 58.520 56.287 -0.004 0.000 0.929 87 K CB -0.520 31.971 32.500 -0.015 0.000 0.715 87 K HN 0.275 nan 8.250 nan 0.000 0.451 88 Y N -0.124 120.229 120.300 0.089 0.000 2.081 88 Y HA -0.351 4.199 4.550 0.001 0.000 0.280 88 Y C 2.358 178.385 175.900 0.212 0.000 1.163 88 Y CA 2.045 60.216 58.100 0.119 0.000 1.135 88 Y CB -0.418 38.099 38.460 0.095 0.000 0.970 88 Y HN 0.278 nan 8.280 nan 0.000 0.498 89 W N 0.007 121.388 121.300 0.135 0.000 2.317 89 W HA -0.315 4.345 4.660 0.000 0.000 0.318 89 W C 1.764 178.388 176.519 0.175 0.000 1.227 89 W CA 2.078 59.492 57.345 0.114 0.000 1.269 89 W CB -0.716 28.882 29.460 0.230 0.000 1.155 89 W HN 0.239 nan 8.180 nan 0.000 0.484 90 W N 0.657 122.257 121.300 0.500 0.000 2.363 90 W HA -0.103 4.558 4.660 0.000 0.000 0.296 90 W C 2.280 178.809 176.519 0.016 0.000 1.212 90 W CA 1.382 58.956 57.345 0.381 0.000 1.260 90 W CB -1.156 28.493 29.460 0.316 0.000 1.131 90 W HN -0.161 nan 8.180 nan 0.000 0.530 91 K N 0.317 120.827 120.400 0.182 0.000 2.519 91 K HA -0.159 4.161 4.320 0.001 0.000 0.196 91 K C 1.669 178.193 176.600 -0.126 0.000 1.041 91 K CA 0.762 57.060 56.287 0.019 0.000 0.954 91 K CB -0.366 32.132 32.500 -0.002 0.000 0.774 91 K HN 0.252 nan 8.250 nan 0.000 0.480 92 N N 0.796 119.344 118.700 -0.253 0.000 2.402 92 N HA -0.097 4.643 4.740 0.001 0.000 0.174 92 N C 1.814 177.114 175.510 -0.349 0.000 1.027 92 N CA 0.276 53.116 53.050 -0.351 0.000 0.891 92 N CB 0.209 38.388 38.487 -0.513 0.000 1.016 92 N HN 0.067 nan 8.380 nan 0.000 0.439 93 L N 2.239 123.217 121.223 -0.408 0.000 2.005 93 L HA -0.027 4.313 4.340 0.001 0.000 0.207 93 L C 2.225 178.994 176.870 -0.170 0.000 1.072 93 L CA 1.704 56.353 54.840 -0.318 0.000 0.744 93 L CB -0.855 41.026 42.059 -0.297 0.000 0.895 93 L HN -0.045 nan 8.230 nan 0.000 0.433 94 K N -0.772 119.567 120.400 -0.102 0.000 2.015 94 K HA -0.206 4.115 4.320 0.001 0.000 0.216 94 K C 1.651 178.210 176.600 -0.068 0.000 1.052 94 K CA 2.064 58.319 56.287 -0.054 0.000 0.937 94 K CB -0.341 32.160 32.500 0.003 0.000 0.719 94 K HN 0.324 nan 8.250 nan 0.000 0.446 95 M N -0.249 119.302 119.600 -0.083 0.000 2.691 95 M HA 0.029 4.509 4.480 0.001 0.000 0.227 95 M C 1.315 177.562 176.300 -0.089 0.000 1.120 95 M CA 0.953 56.207 55.300 -0.077 0.000 1.034 95 M CB -0.550 32.002 32.600 -0.079 0.000 1.675 95 M HN 0.213 nan 8.290 nan 0.000 0.514 96 M N -1.469 118.069 119.600 -0.103 0.000 2.260 96 M HA 0.273 4.754 4.480 0.001 0.000 0.326 96 M C 1.161 177.414 176.300 -0.078 0.000 0.930 96 M CA 0.328 55.571 55.300 -0.095 0.000 1.051 96 M CB 0.681 33.208 32.600 -0.122 0.000 1.748 96 M HN 0.099 nan 8.290 nan 0.000 0.606 97 I N -0.346 120.179 120.570 -0.076 0.000 2.628 97 I HA -0.020 4.150 4.170 0.001 0.000 0.255 97 I C 1.432 177.522 176.117 -0.044 0.000 1.119 97 I CA 0.883 62.147 61.300 -0.060 0.000 1.448 97 I CB 0.099 38.061 38.000 -0.063 0.000 1.133 97 I HN 0.181 nan 8.210 nan 0.000 0.438 98 I N 0.452 120.997 120.570 -0.041 0.000 3.428 98 I HA -0.131 4.039 4.170 0.001 0.000 0.286 98 I C 1.870 177.971 176.117 -0.028 0.000 1.287 98 I CA 0.521 61.803 61.300 -0.029 0.000 1.396 98 I CB 0.151 38.137 38.000 -0.023 0.000 1.062 98 I HN 0.217 nan 8.210 nan 0.000 0.471 99 L N 0.208 121.409 121.223 -0.036 0.000 2.590 99 L HA 0.347 4.688 4.340 0.001 0.000 0.227 99 L C 2.006 178.858 176.870 -0.030 0.000 1.099 99 L CA 0.800 55.621 54.840 -0.032 0.000 0.872 99 L CB -0.258 41.778 42.059 -0.039 0.000 1.088 99 L HN 0.085 nan 8.230 nan 0.000 0.479 100 G N -0.711 108.069 108.800 -0.034 0.000 2.408 100 G HA2 -0.082 3.878 3.960 0.001 0.000 0.213 100 G HA3 -0.082 3.878 3.960 0.001 0.000 0.213 100 G C 1.471 176.356 174.900 -0.024 0.000 1.177 100 G CA 0.957 46.038 45.100 -0.031 0.000 0.802 100 G HN 0.299 nan 8.290 nan 0.000 0.533 101 V N -0.658 119.243 119.914 -0.023 0.000 2.427 101 V HA 0.009 4.129 4.120 0.001 0.000 0.248 101 V C 2.544 178.630 176.094 -0.012 0.000 1.051 101 V CA 1.170 63.460 62.300 -0.017 0.000 1.048 101 V CB -0.541 31.273 31.823 -0.016 0.000 0.666 101 V HN 0.307 nan 8.190 nan 0.000 0.456 102 I N -0.519 120.044 120.570 -0.012 0.000 2.546 102 I HA -0.160 4.010 4.170 0.001 0.000 0.255 102 I C 2.297 178.412 176.117 -0.004 0.000 1.163 102 I CA 1.459 62.755 61.300 -0.006 0.000 1.457 102 I CB -0.186 37.810 38.000 -0.006 0.000 1.092 102 I HN 0.426 nan 8.210 nan 0.000 0.434 103 C N 0.370 119.664 119.300 -0.009 0.000 2.562 103 C HA 0.182 4.642 4.460 0.001 0.000 0.266 103 C C 2.597 177.582 174.990 -0.009 0.000 1.382 103 C CA 0.717 59.730 59.018 -0.008 0.000 1.742 103 C CB -0.802 26.930 27.740 -0.014 0.000 1.812 103 C HN 0.562 nan 8.230 nan 0.000 0.559 104 A N -0.214 122.600 122.820 -0.011 0.000 2.035 104 A HA 0.235 4.555 4.320 0.001 0.000 0.208 104 A C 1.769 179.347 177.584 -0.010 0.000 1.206 104 A CA 0.418 52.446 52.037 -0.014 0.000 0.773 104 A CB -0.290 18.700 19.000 -0.018 0.000 0.878 104 A HN 0.436 nan 8.150 nan 0.000 0.469 105 I N 0.460 121.027 120.570 -0.006 0.000 2.252 105 I HA -0.223 3.947 4.170 0.001 0.000 0.245 105 I C 2.010 178.133 176.117 0.009 0.000 1.102 105 I CA 1.255 62.554 61.300 -0.002 0.000 1.385 105 I CB -0.211 37.790 38.000 0.002 0.000 1.064 105 I HN 0.272 nan 8.210 nan 0.000 0.414 106 I N -0.073 120.507 120.570 0.017 0.000 2.614 106 I HA -0.234 3.936 4.170 0.001 0.000 0.258 106 I C 2.295 178.434 176.117 0.036 0.000 1.189 106 I CA 0.615 61.936 61.300 0.036 0.000 1.462 106 I CB -0.233 37.788 38.000 0.036 0.000 1.092 106 I HN 0.275 nan 8.210 nan 0.000 0.442 107 L N 0.750 121.981 121.223 0.013 0.000 2.072 107 L HA -0.082 4.259 4.340 0.001 0.000 0.205 107 L C 2.339 179.204 176.870 -0.007 0.000 1.079 107 L CA 2.037 56.878 54.840 0.001 0.000 0.752 107 L CB -0.480 41.570 42.059 -0.016 0.000 0.906 107 L HN 0.188 nan 8.230 nan 0.000 0.436 108 I N -1.105 119.455 120.570 -0.016 0.000 2.480 108 I HA -0.173 3.998 4.170 0.001 0.000 0.251 108 I C 2.201 178.284 176.117 -0.056 0.000 1.124 108 I CA 0.553 61.832 61.300 -0.035 0.000 1.444 108 I CB -0.102 37.876 38.000 -0.037 0.000 1.098 108 I HN 0.025 nan 8.210 nan 0.000 0.428 109 I N 0.797 121.346 120.570 -0.035 0.000 3.010 109 I HA -0.239 3.931 4.170 0.001 0.000 0.271 109 I C 2.203 178.307 176.117 -0.022 0.000 1.293 109 I CA 1.352 62.619 61.300 -0.056 0.000 1.452 109 I CB -0.103 37.927 38.000 0.050 0.000 1.082 109 I HN 0.317 nan 8.210 nan 0.000 0.484 110 I N 0.192 120.787 120.570 0.042 0.000 3.172 110 I HA -0.069 4.102 4.170 0.001 0.000 0.278 110 I C 2.130 178.339 176.117 0.154 0.000 1.174 110 I CA 0.725 62.120 61.300 0.158 0.000 1.445 110 I CB 0.325 38.429 38.000 0.174 0.000 1.175 110 I HN 0.077 nan 8.210 nan 0.000 0.447 111 I N 0.136 120.726 120.570 0.032 0.000 2.916 111 I HA -0.173 3.997 4.170 0.001 0.000 0.267 111 I C 2.155 178.275 176.117 0.005 0.000 1.263 111 I CA 0.661 61.972 61.300 0.017 0.000 1.471 111 I CB -0.212 37.766 38.000 -0.037 0.000 1.089 111 I HN 0.058 nan 8.210 nan 0.000 0.468 112 V N -0.806 119.044 119.914 -0.107 0.000 3.590 112 V HA -0.025 4.096 4.120 0.001 0.000 0.265 112 V C 1.216 177.127 176.094 -0.305 0.000 1.239 112 V CA 0.876 63.027 62.300 -0.247 0.000 1.117 112 V CB -0.134 31.451 31.823 -0.397 0.000 0.818 112 V HN 0.351 nan 8.190 nan 0.000 0.451 113 Y N -2.376 117.977 120.300 0.087 0.000 2.481 113 Y HA 0.364 4.914 4.550 0.001 0.000 0.247 113 Y C 1.545 177.452 175.900 0.012 0.000 1.151 113 Y CA -0.520 57.602 58.100 0.036 0.000 1.238 113 Y CB -0.051 38.414 38.460 0.008 0.000 1.179 113 Y HN 0.263 nan 8.280 nan 0.000 0.524 114 F N -0.080 119.927 119.950 0.096 0.000 2.473 114 F HA -0.072 4.455 4.527 0.001 0.000 0.294 114 F C 2.416 178.236 175.800 0.033 0.000 1.103 114 F CA 1.183 59.216 58.000 0.056 0.000 1.442 114 F CB 0.141 39.160 39.000 0.031 0.000 1.097 114 F HN 0.038 nan 8.300 nan 0.000 0.547 115 S N -2.131 113.682 115.700 0.188 0.000 2.427 115 S HA 0.024 4.494 4.470 0.001 0.000 0.224 115 S C 1.217 175.860 174.600 0.071 0.000 1.047 115 S CA 0.365 58.628 58.200 0.105 0.000 0.953 115 S CB -0.817 62.417 63.200 0.057 0.000 0.824 115 S HN 0.134 nan 8.310 nan 0.000 0.502 116 T N 0.000 114.597 114.554 0.072 0.000 3.816 116 T HA 0.000 4.350 4.350 0.001 0.000 0.228 116 T CA 0.000 62.150 62.100 0.083 0.000 1.349 116 T CB 0.000 68.968 68.868 0.167 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658