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 3jyv_1_D DATA FIRST_RESID 6 DATA SEQUENCE RTYSKTYSTP KRPYESXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ARDLLTRDEK DPKRLFEGNA LIRRLVRVGV LSEDKKKLDY VLALKVEDFL DATA SEQUENCE ERRLQTQVYK LGLAKSVHHA RVLITQRHIA VGKQIVNIPS FMVRLDSEKH DATA SEQUENCE IDFAPTSP 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.036 176.300 -0.440 0.000 0.893 6 R CA 0.000 55.686 56.100 -0.690 0.000 0.921 6 R CB 0.000 29.928 30.300 -0.620 0.000 0.687 7 T N -0.452 113.833 114.554 -0.449 0.000 3.425 7 T HA 0.323 4.673 4.350 0.000 0.000 0.225 7 T C -0.177 174.544 174.700 0.035 0.000 0.992 7 T CA 0.756 62.813 62.100 -0.072 0.000 1.174 7 T CB 0.371 69.275 68.868 0.061 0.000 1.240 7 T HN 0.297 nan 8.240 nan 0.000 0.350 8 Y N -0.175 120.129 120.300 0.007 0.000 2.771 8 Y HA 0.687 5.237 4.550 0.000 0.000 0.278 8 Y C -0.282 175.621 175.900 0.005 0.000 1.759 8 Y CA -0.538 57.564 58.100 0.004 0.000 1.069 8 Y CB 0.446 38.901 38.460 -0.008 0.000 3.133 8 Y HN 0.374 nan 8.280 nan 0.000 0.333 9 S N 0.515 116.213 115.700 -0.002 0.000 4.294 9 S HA 0.255 4.725 4.470 0.000 0.000 0.255 9 S C -1.112 173.260 174.600 -0.380 0.000 0.997 9 S CA -0.571 57.547 58.200 -0.137 0.000 1.177 9 S CB 0.412 63.594 63.200 -0.029 0.000 1.907 9 S HN 0.851 nan 8.310 nan 0.000 0.510 10 K N 1.067 121.344 120.400 -0.206 0.000 2.118 10 K HA 0.465 4.785 4.320 0.000 0.000 0.240 10 K C 1.417 177.900 176.600 -0.195 0.000 1.035 10 K CA 0.186 56.357 56.287 -0.194 0.000 0.899 10 K CB -0.057 32.408 32.500 -0.058 0.000 1.085 10 K HN 0.664 nan 8.250 nan 0.000 0.498 11 T N -1.169 113.279 114.554 -0.176 0.000 2.570 11 T HA -0.290 4.060 4.350 0.000 0.000 0.266 11 T C 1.808 176.389 174.700 -0.199 0.000 1.071 11 T CA 1.572 63.530 62.100 -0.238 0.000 1.172 11 T CB -0.999 67.681 68.868 -0.313 0.000 0.864 11 T HN 0.626 nan 8.240 nan 0.000 0.421 12 Y N 1.240 121.494 120.300 -0.078 0.000 2.274 12 Y HA 0.056 4.606 4.550 0.000 0.000 0.290 12 Y C 3.283 179.157 175.900 -0.043 0.000 1.145 12 Y CA 1.111 59.180 58.100 -0.052 0.000 1.203 12 Y CB -0.474 37.961 38.460 -0.042 0.000 0.984 12 Y HN 0.315 nan 8.280 nan 0.000 0.533 13 S N -1.156 114.608 115.700 0.107 0.000 2.527 13 S HA -0.095 4.375 4.470 0.000 0.000 0.222 13 S C 1.927 176.556 174.600 0.048 0.000 0.985 13 S CA 0.997 59.235 58.200 0.063 0.000 0.921 13 S CB -0.414 62.809 63.200 0.037 0.000 0.772 13 S HN 0.451 nan 8.310 nan 0.000 0.529 14 T N 3.064 117.638 114.554 0.033 0.000 2.665 14 T HA -0.065 4.285 4.350 0.000 0.000 0.268 14 T C -0.815 173.934 174.700 0.082 0.000 1.035 14 T CA 1.640 63.795 62.100 0.091 0.000 1.151 14 T CB -1.255 67.682 68.868 0.115 0.000 0.862 14 T HN 0.455 nan 8.240 nan 0.000 0.438 15 P HA 0.103 nan 4.420 nan 0.000 0.231 15 P C 1.307 178.627 177.300 0.033 0.000 1.168 15 P CA 0.736 63.854 63.100 0.031 0.000 0.779 15 P CB 0.119 31.818 31.700 -0.000 0.000 0.844 16 K N -0.409 120.014 120.400 0.039 0.000 2.128 16 K HA 0.062 4.382 4.320 0.000 0.000 0.202 16 K C 2.129 178.762 176.600 0.054 0.000 1.050 16 K CA 0.742 57.048 56.287 0.032 0.000 0.966 16 K CB -0.578 31.942 32.500 0.032 0.000 0.759 16 K HN 0.068 nan 8.250 nan 0.000 0.454 17 R N 1.197 121.735 120.500 0.063 0.000 2.096 17 R HA -0.071 4.269 4.340 0.000 0.000 0.235 17 R C -0.757 175.594 176.300 0.085 0.000 1.127 17 R CA 1.017 57.159 56.100 0.070 0.000 0.968 17 R CB -1.001 29.338 30.300 0.065 0.000 0.861 17 R HN 0.070 nan 8.270 nan 0.000 0.440 18 P HA -0.108 nan 4.420 nan 0.000 0.199 18 P C 0.130 177.549 177.300 0.198 0.000 1.118 18 P CA 1.298 64.468 63.100 0.117 0.000 0.913 18 P CB -0.076 31.685 31.700 0.102 0.000 0.738 19 Y N -2.009 118.306 120.300 0.026 0.000 2.348 19 Y HA 0.175 4.725 4.550 0.000 0.000 0.084 19 Y C 0.513 176.428 175.900 0.025 0.000 0.978 19 Y CA -0.138 57.975 58.100 0.023 0.000 1.784 19 Y CB -0.375 38.097 38.460 0.020 0.000 1.097 19 Y HN 0.013 nan 8.280 nan 0.000 0.188 20 E N 0.793 120.796 120.200 -0.329 0.000 4.111 20 E HA 0.451 4.801 4.350 0.000 0.000 0.312 20 E C 0.005 176.517 176.600 -0.146 0.000 1.208 20 E CA -0.306 55.845 56.400 -0.415 0.000 1.785 20 E CB 0.545 29.991 29.700 -0.424 0.000 1.660 20 E HN 0.193 nan 8.360 nan 0.000 0.734 57 R N 0.571 121.068 120.500 -0.005 0.000 2.066 57 R HA -0.017 4.323 4.340 0.000 0.000 0.232 57 R C 1.327 177.626 176.300 -0.001 0.000 1.131 57 R CA 1.948 58.046 56.100 -0.003 0.000 0.955 57 R CB -0.440 29.860 30.300 -0.001 0.000 0.851 57 R HN 0.659 nan 8.270 nan 0.000 0.432 58 D N 0.562 120.961 120.400 -0.000 0.000 2.178 58 D HA -0.133 4.507 4.640 0.000 0.000 0.202 58 D C 1.624 177.926 176.300 0.002 0.000 0.974 58 D CA 0.591 54.592 54.000 0.003 0.000 0.841 58 D CB 0.019 40.822 40.800 0.006 0.000 0.953 58 D HN 0.001 nan 8.370 nan 0.000 0.478 59 L N 0.260 121.479 121.223 -0.006 0.000 2.156 59 L HA 0.012 4.352 4.340 0.000 0.000 0.208 59 L C 1.662 178.524 176.870 -0.012 0.000 1.095 59 L CA 1.290 56.121 54.840 -0.016 0.000 0.770 59 L CB -0.215 41.826 42.059 -0.031 0.000 0.914 59 L HN 0.087 nan 8.230 nan 0.000 0.439 60 L N -1.403 119.815 121.223 -0.008 0.000 2.056 60 L HA -0.166 4.174 4.340 0.000 0.000 0.207 60 L C 2.336 179.209 176.870 0.004 0.000 1.078 60 L CA 1.734 56.571 54.840 -0.004 0.000 0.749 60 L CB -0.837 41.220 42.059 -0.004 0.000 0.901 60 L HN 0.243 nan 8.230 nan 0.000 0.433 61 T N -1.291 113.267 114.554 0.006 0.000 3.160 61 T HA -0.073 4.277 4.350 0.000 0.000 0.257 61 T C 1.815 176.526 174.700 0.018 0.000 1.147 61 T CA 0.695 62.802 62.100 0.011 0.000 1.064 61 T CB -0.059 68.814 68.868 0.008 0.000 0.949 61 T HN 0.047 nan 8.240 nan 0.000 0.526 62 R N 0.380 120.892 120.500 0.019 0.000 2.237 62 R HA 0.224 4.564 4.340 0.000 0.000 0.195 62 R C 1.858 178.182 176.300 0.041 0.000 0.956 62 R CA 0.537 56.657 56.100 0.034 0.000 1.029 62 R CB -0.197 30.124 30.300 0.034 0.000 0.972 62 R HN 0.211 nan 8.270 nan 0.000 0.493 63 D N 0.226 120.640 120.400 0.023 0.000 2.162 63 D HA -0.078 4.562 4.640 0.000 0.000 0.203 63 D C 0.570 176.890 176.300 0.034 0.000 0.967 63 D CA 0.902 54.915 54.000 0.022 0.000 0.840 63 D CB 0.325 41.125 40.800 -0.000 0.000 0.972 63 D HN 0.124 nan 8.370 nan 0.000 0.482 64 E N -0.340 119.878 120.200 0.031 0.000 2.494 64 E HA 0.037 4.387 4.350 0.000 0.000 0.193 64 E C 1.424 178.053 176.600 0.047 0.000 1.074 64 E CA 0.229 56.651 56.400 0.036 0.000 0.867 64 E CB 0.469 30.189 29.700 0.032 0.000 0.924 64 E HN 0.166 nan 8.360 nan 0.000 0.502 65 K N -0.202 120.229 120.400 0.052 0.000 2.312 65 K HA 0.006 4.326 4.320 0.000 0.000 0.206 65 K C 0.842 177.483 176.600 0.068 0.000 1.121 65 K CA 0.473 56.792 56.287 0.055 0.000 0.923 65 K CB 0.510 33.037 32.500 0.045 0.000 1.162 65 K HN -0.076 nan 8.250 nan 0.000 0.478 66 D N 0.887 121.338 120.400 0.085 0.000 2.149 66 D HA -0.023 4.617 4.640 0.000 0.000 0.206 66 D C -1.306 175.055 176.300 0.101 0.000 0.967 66 D CA 0.774 54.836 54.000 0.102 0.000 0.848 66 D CB -0.982 39.915 40.800 0.162 0.000 0.998 66 D HN 0.240 nan 8.370 nan 0.000 0.474 67 P HA -0.061 nan 4.420 nan 0.000 0.237 67 P C 1.200 178.555 177.300 0.092 0.000 1.178 67 P CA 1.082 64.238 63.100 0.092 0.000 0.766 67 P CB 0.275 32.025 31.700 0.082 0.000 0.876 68 K N 0.983 121.439 120.400 0.093 0.000 2.186 68 K HA 0.013 4.333 4.320 0.000 0.000 0.202 68 K C 2.120 178.797 176.600 0.128 0.000 1.052 68 K CA 1.021 57.376 56.287 0.113 0.000 0.965 68 K CB -0.375 32.179 32.500 0.091 0.000 0.746 68 K HN -0.118 nan 8.250 nan 0.000 0.457 69 R N 0.247 120.801 120.500 0.090 0.000 2.153 69 R HA 0.079 4.419 4.340 0.000 0.000 0.218 69 R C 2.021 178.354 176.300 0.054 0.000 1.072 69 R CA 0.637 56.772 56.100 0.058 0.000 0.990 69 R CB -0.328 29.994 30.300 0.037 0.000 0.889 69 R HN 0.171 nan 8.270 nan 0.000 0.452 70 L N 0.297 121.570 121.223 0.084 0.000 2.012 70 L HA -0.200 4.140 4.340 0.000 0.000 0.210 70 L C 1.807 178.766 176.870 0.149 0.000 1.073 70 L CA 1.952 56.845 54.840 0.088 0.000 0.748 70 L CB -0.498 41.617 42.059 0.092 0.000 0.891 70 L HN 0.157 nan 8.230 nan 0.000 0.431 71 F N 0.050 120.005 119.950 0.008 0.000 2.234 71 F HA -0.063 4.464 4.527 0.000 0.000 0.296 71 F C 2.115 177.921 175.800 0.010 0.000 1.089 71 F CA 1.715 59.725 58.000 0.016 0.000 1.343 71 F CB 0.240 39.253 39.000 0.022 0.000 1.040 71 F HN 0.292 nan 8.300 nan 0.000 0.498 72 E N -1.819 118.384 120.200 0.005 0.000 4.069 72 E HA 0.421 4.771 4.350 0.000 0.000 0.186 72 E C -0.579 175.983 176.600 -0.064 0.000 1.219 72 E CA 0.317 56.653 56.400 -0.107 0.000 0.751 72 E CB 0.941 30.611 29.700 -0.050 0.000 2.924 72 E HN 0.012 nan 8.360 nan 0.000 0.552 73 G N 1.962 110.758 108.800 -0.006 0.000 2.721 73 G HA2 -0.122 3.838 3.960 0.000 0.000 0.462 73 G HA3 -0.122 3.838 3.960 0.000 0.000 0.462 73 G C -0.908 174.002 174.900 0.017 0.000 1.062 73 G CA 0.201 45.304 45.100 0.004 0.000 1.233 73 G HN 0.313 nan 8.290 nan 0.000 0.545 74 N N 0.244 118.965 118.700 0.036 0.000 2.639 74 N HA 0.482 5.222 4.740 0.000 0.000 0.265 74 N C 0.085 175.618 175.510 0.038 0.000 1.689 74 N CA 0.219 53.300 53.050 0.052 0.000 0.813 74 N CB 0.530 39.031 38.487 0.024 0.000 1.353 74 N HN 1.102 nan 8.380 nan 0.000 0.510 75 A N 1.917 124.755 122.820 0.029 0.000 2.305 75 A HA 0.685 5.005 4.320 0.000 0.000 0.322 75 A C -0.576 176.998 177.584 -0.017 0.000 1.187 75 A CA -0.433 51.611 52.037 0.012 0.000 0.825 75 A CB 0.894 19.904 19.000 0.017 0.000 1.164 75 A HN 0.325 nan 8.150 nan 0.000 0.498 76 L N 1.837 123.045 121.223 -0.025 0.000 2.299 76 L HA 0.524 4.864 4.340 0.000 0.000 0.268 76 L C 1.340 178.180 176.870 -0.050 0.000 1.012 76 L CA -0.300 54.511 54.840 -0.049 0.000 0.816 76 L CB 0.902 42.939 42.059 -0.037 0.000 1.355 76 L HN 0.888 nan 8.230 nan 0.000 0.457 77 I N -0.253 120.282 120.570 -0.058 0.000 2.681 77 I HA 0.002 4.172 4.170 0.000 0.000 0.247 77 I C 2.456 178.552 176.117 -0.036 0.000 1.091 77 I CA 0.417 61.689 61.300 -0.046 0.000 1.442 77 I CB 0.165 38.135 38.000 -0.050 0.000 1.219 77 I HN 0.585 nan 8.210 nan 0.000 0.451 78 R N 0.690 121.168 120.500 -0.036 0.000 2.081 78 R HA -0.087 4.253 4.340 0.000 0.000 0.235 78 R C 2.158 178.436 176.300 -0.036 0.000 1.131 78 R CA 1.306 57.388 56.100 -0.031 0.000 0.960 78 R CB -0.294 29.990 30.300 -0.026 0.000 0.856 78 R HN 0.407 nan 8.270 nan 0.000 0.436 79 R N 0.266 120.742 120.500 -0.041 0.000 2.275 79 R HA 0.004 4.344 4.340 0.000 0.000 0.199 79 R C 1.827 178.088 176.300 -0.065 0.000 0.989 79 R CA 0.382 56.449 56.100 -0.054 0.000 1.016 79 R CB -0.125 30.144 30.300 -0.051 0.000 0.918 79 R HN 0.107 nan 8.270 nan 0.000 0.473 80 L N 0.581 121.775 121.223 -0.047 0.000 2.270 80 L HA 0.005 4.345 4.340 0.000 0.000 0.210 80 L C 1.881 178.730 176.870 -0.036 0.000 1.104 80 L CA 1.023 55.839 54.840 -0.039 0.000 0.804 80 L CB 0.156 42.204 42.059 -0.018 0.000 0.937 80 L HN -0.163 nan 8.230 nan 0.000 0.450 81 V N -0.023 119.871 119.914 -0.034 0.000 2.343 81 V HA -0.275 3.845 4.120 0.000 0.000 0.247 81 V C 2.637 178.708 176.094 -0.038 0.000 1.051 81 V CA 2.011 64.294 62.300 -0.028 0.000 1.036 81 V CB -0.704 31.105 31.823 -0.024 0.000 0.654 81 V HN 0.446 nan 8.190 nan 0.000 0.451 82 R N -0.323 120.143 120.500 -0.057 0.000 2.096 82 R HA -0.106 4.234 4.340 0.000 0.000 0.235 82 R C 2.221 178.455 176.300 -0.109 0.000 1.127 82 R CA 1.280 57.335 56.100 -0.075 0.000 0.968 82 R CB -0.631 29.616 30.300 -0.087 0.000 0.861 82 R HN 0.396 nan 8.270 nan 0.000 0.440 83 V N -0.226 119.603 119.914 -0.141 0.000 2.490 83 V HA -0.094 4.026 4.120 0.000 0.000 0.250 83 V C 1.395 177.454 176.094 -0.059 0.000 1.061 83 V CA 1.919 64.102 62.300 -0.195 0.000 1.064 83 V CB -0.241 31.470 31.823 -0.187 0.000 0.670 83 V HN 0.755 nan 8.190 nan 0.000 0.461 84 G N -1.651 107.136 108.800 -0.022 0.000 2.223 84 G HA2 -0.120 3.840 3.960 0.000 0.000 0.200 84 G HA3 -0.120 3.840 3.960 0.000 0.000 0.200 84 G C 0.272 175.182 174.900 0.018 0.000 1.061 84 G CA 0.055 45.158 45.100 0.005 0.000 0.790 84 G HN 0.088 nan 8.290 nan 0.000 0.498 85 V N -0.134 119.787 119.914 0.011 0.000 2.307 85 V HA -0.076 4.044 4.120 0.000 0.000 0.245 85 V C 2.609 178.708 176.094 0.008 0.000 1.045 85 V CA 2.359 64.667 62.300 0.013 0.000 1.024 85 V CB -0.327 31.502 31.823 0.009 0.000 0.651 85 V HN 0.378 nan 8.190 nan 0.000 0.449 86 L N -1.292 119.932 121.223 0.002 0.000 2.276 86 L HA 0.125 4.465 4.340 0.000 0.000 0.194 86 L C 2.184 179.055 176.870 0.001 0.000 1.099 86 L CA 1.376 56.216 54.840 0.001 0.000 0.800 86 L CB -0.812 41.245 42.059 -0.003 0.000 0.994 86 L HN 0.178 nan 8.230 nan 0.000 0.475 87 S N -0.863 114.835 115.700 -0.004 0.000 2.343 87 S HA 0.041 4.511 4.470 0.000 0.000 0.155 87 S C 1.346 175.946 174.600 0.000 0.000 1.261 87 S CA 0.038 58.235 58.200 -0.005 0.000 2.081 87 S CB -0.134 63.057 63.200 -0.015 0.000 0.460 87 S HN 0.244 nan 8.310 nan 0.000 0.370 88 E N 1.243 121.439 120.200 -0.007 0.000 2.179 88 E HA -0.042 4.308 4.350 0.000 0.000 0.236 88 E C 1.639 178.253 176.600 0.024 0.000 0.843 88 E CA 0.527 56.928 56.400 0.002 0.000 1.245 88 E CB -0.314 29.378 29.700 -0.013 0.000 1.113 88 E HN 0.342 nan 8.360 nan 0.000 0.548 89 D N 0.746 121.168 120.400 0.036 0.000 2.178 89 D HA -0.163 4.477 4.640 0.000 0.000 0.201 89 D C 1.868 178.236 176.300 0.113 0.000 0.980 89 D CA 1.019 55.075 54.000 0.094 0.000 0.842 89 D CB -0.126 40.781 40.800 0.178 0.000 0.948 89 D HN 0.158 nan 8.370 nan 0.000 0.472 90 K N 1.431 121.893 120.400 0.102 0.000 2.217 90 K HA -0.119 4.201 4.320 0.000 0.000 0.202 90 K C 1.913 178.550 176.600 0.063 0.000 1.051 90 K CA 0.925 57.267 56.287 0.092 0.000 0.952 90 K CB 0.150 32.702 32.500 0.086 0.000 0.736 90 K HN -0.092 nan 8.250 nan 0.000 0.453 91 K N 0.594 121.022 120.400 0.048 0.000 2.262 91 K HA 0.008 4.329 4.320 0.000 0.000 0.200 91 K C 1.553 178.177 176.600 0.040 0.000 1.049 91 K CA 0.655 56.963 56.287 0.036 0.000 0.979 91 K CB 0.304 32.819 32.500 0.024 0.000 0.773 91 K HN 0.040 nan 8.250 nan 0.000 0.474 92 K N 0.139 120.568 120.400 0.048 0.000 2.167 92 K HA -0.005 4.315 4.320 0.000 0.000 0.203 92 K C 0.009 176.646 176.600 0.061 0.000 1.052 92 K CA 0.560 56.876 56.287 0.048 0.000 0.956 92 K CB 0.064 32.592 32.500 0.047 0.000 0.735 92 K HN 0.060 nan 8.250 nan 0.000 0.451 93 L N -2.472 118.799 121.223 0.080 0.000 2.354 93 L HA 0.422 4.763 4.340 0.000 0.000 0.264 93 L C -0.028 176.909 176.870 0.112 0.000 1.008 93 L CA -0.546 54.358 54.840 0.107 0.000 0.819 93 L CB 1.287 43.416 42.059 0.117 0.000 1.339 93 L HN -0.225 nan 8.230 nan 0.000 0.420 94 D N -0.185 120.298 120.400 0.139 0.000 2.216 94 D HA -0.035 4.605 4.640 0.000 0.000 0.208 94 D C 0.088 176.408 176.300 0.034 0.000 0.960 94 D CA 1.282 55.315 54.000 0.054 0.000 0.861 94 D CB 0.011 40.798 40.800 -0.021 0.000 0.985 94 D HN 0.525 nan 8.370 nan 0.000 0.493 95 Y N 1.867 122.167 120.300 0.001 0.000 2.745 95 Y HA -0.002 4.548 4.550 0.000 0.000 0.335 95 Y C 0.903 176.796 175.900 -0.011 0.000 1.212 95 Y CA -0.080 58.015 58.100 -0.008 0.000 1.535 95 Y CB 0.371 38.823 38.460 -0.014 0.000 1.220 95 Y HN -0.286 nan 8.280 nan 0.000 0.531 96 V N 7.142 127.072 119.914 0.026 0.000 5.698 96 V HA -0.300 3.820 4.120 0.000 0.000 0.273 96 V C 0.522 176.633 176.094 0.027 0.000 0.770 96 V CA 0.249 62.556 62.300 0.012 0.000 0.993 96 V CB -0.349 31.480 31.823 0.010 0.000 1.119 96 V HN 0.732 nan 8.190 nan 0.000 0.431 97 L N 5.578 126.815 121.223 0.023 0.000 2.291 97 L HA 0.012 4.352 4.340 0.000 0.000 0.214 97 L C 2.528 179.422 176.870 0.039 0.000 1.120 97 L CA 2.212 57.076 54.840 0.041 0.000 0.799 97 L CB -2.003 40.081 42.059 0.041 0.000 0.925 97 L HN 0.878 nan 8.230 nan 0.000 0.446 98 A N -0.119 122.714 122.820 0.022 0.000 1.930 98 A HA -0.165 4.155 4.320 0.000 0.000 0.217 98 A C 2.254 179.846 177.584 0.013 0.000 1.175 98 A CA 1.191 53.240 52.037 0.021 0.000 0.627 98 A CB -0.518 18.487 19.000 0.008 0.000 0.815 98 A HN 0.328 nan 8.150 nan 0.000 0.443 99 L N -0.970 120.252 121.223 -0.002 0.000 2.313 99 L HA 0.035 4.375 4.340 0.000 0.000 0.214 99 L C 1.888 178.725 176.870 -0.055 0.000 1.119 99 L CA 1.447 56.273 54.840 -0.022 0.000 0.809 99 L CB -0.237 41.809 42.059 -0.021 0.000 0.933 99 L HN 0.105 nan 8.230 nan 0.000 0.449 100 K N -1.036 119.332 120.400 -0.054 0.000 2.116 100 K HA 0.039 4.359 4.320 0.000 0.000 0.203 100 K C 2.036 178.564 176.600 -0.121 0.000 1.052 100 K CA 1.217 57.409 56.287 -0.159 0.000 0.952 100 K CB -0.718 31.751 32.500 -0.052 0.000 0.729 100 K HN 0.270 nan 8.250 nan 0.000 0.446 101 V N 1.817 121.778 119.914 0.078 0.000 2.809 101 V HA -0.157 3.963 4.120 0.000 0.000 0.256 101 V C 1.699 177.870 176.094 0.128 0.000 1.080 101 V CA 1.478 63.888 62.300 0.184 0.000 1.102 101 V CB -0.128 31.788 31.823 0.155 0.000 0.705 101 V HN 0.286 nan 8.190 nan 0.000 0.475 102 E N -0.158 120.079 120.200 0.060 0.000 2.047 102 E HA -0.242 4.108 4.350 0.000 0.000 0.191 102 E C 1.893 178.528 176.600 0.059 0.000 0.987 102 E CA 1.557 58.008 56.400 0.084 0.000 0.799 102 E CB -0.171 29.562 29.700 0.056 0.000 0.752 102 E HN 0.710 nan 8.360 nan 0.000 0.449 103 D N 0.073 120.428 120.400 -0.076 0.000 2.092 103 D HA -0.195 4.445 4.640 0.000 0.000 0.193 103 D C 1.598 177.827 176.300 -0.119 0.000 0.994 103 D CA 1.219 55.119 54.000 -0.166 0.000 0.828 103 D CB -0.093 40.481 40.800 -0.376 0.000 0.963 103 D HN 0.024 nan 8.370 nan 0.000 0.450 104 F N -0.341 119.632 119.950 0.037 0.000 2.171 104 F HA -0.001 4.526 4.527 0.000 0.000 0.300 104 F C 2.126 177.940 175.800 0.023 0.000 1.090 104 F CA 0.553 58.567 58.000 0.022 0.000 1.293 104 F CB -0.465 38.545 39.000 0.017 0.000 1.013 104 F HN 0.048 nan 8.300 nan 0.000 0.486 105 L N -0.215 121.134 121.223 0.209 0.000 2.341 105 L HA -0.058 4.282 4.340 0.000 0.000 0.214 105 L C 2.260 179.178 176.870 0.079 0.000 1.115 105 L CA 1.113 56.030 54.840 0.128 0.000 0.820 105 L CB -0.903 41.219 42.059 0.106 0.000 0.944 105 L HN 0.246 nan 8.230 nan 0.000 0.452 106 E N -0.911 119.337 120.200 0.080 0.000 2.371 106 E HA -0.111 4.239 4.350 0.000 0.000 0.194 106 E C 2.059 178.688 176.600 0.048 0.000 1.012 106 E CA 0.340 56.769 56.400 0.048 0.000 0.860 106 E CB -0.105 29.646 29.700 0.085 0.000 0.811 106 E HN 0.363 nan 8.360 nan 0.000 0.502 107 R N 0.526 121.065 120.500 0.064 0.000 2.119 107 R HA 0.112 4.452 4.340 0.000 0.000 0.222 107 R C 0.492 176.831 176.300 0.064 0.000 1.088 107 R CA 0.147 56.282 56.100 0.058 0.000 0.984 107 R CB 0.067 30.410 30.300 0.072 0.000 0.884 107 R HN -0.045 nan 8.270 nan 0.000 0.447 108 R N 1.737 122.283 120.500 0.077 0.000 2.484 108 R HA -0.055 4.285 4.340 0.000 0.000 0.293 108 R C 1.160 177.492 176.300 0.055 0.000 1.023 108 R CA 0.052 56.192 56.100 0.066 0.000 1.037 108 R CB 0.451 30.783 30.300 0.053 0.000 0.951 108 R HN 0.093 nan 8.270 nan 0.000 0.418 109 L N 3.843 125.107 121.223 0.070 0.000 2.109 109 L HA -0.169 4.171 4.340 0.000 0.000 0.207 109 L C 2.416 179.311 176.870 0.041 0.000 1.086 109 L CA 1.725 56.605 54.840 0.067 0.000 0.760 109 L CB -0.486 41.633 42.059 0.099 0.000 0.910 109 L HN 0.664 nan 8.230 nan 0.000 0.437 110 Q N -1.095 118.718 119.800 0.022 0.000 2.062 110 Q HA -0.266 4.074 4.340 0.000 0.000 0.209 110 Q C 1.712 177.720 176.000 0.013 0.000 0.996 110 Q CA 3.076 58.875 55.803 -0.007 0.000 0.859 110 Q CB -0.155 28.551 28.738 -0.053 0.000 0.920 110 Q HN 0.604 nan 8.270 nan 0.000 0.415 111 T N -0.007 114.553 114.554 0.010 0.000 2.978 111 T HA -0.124 4.226 4.350 0.000 0.000 0.262 111 T C 1.511 176.225 174.700 0.023 0.000 1.063 111 T CA 1.143 63.247 62.100 0.007 0.000 1.140 111 T CB -0.113 68.743 68.868 -0.020 0.000 0.886 111 T HN 0.502 nan 8.240 nan 0.000 0.470 112 Q N 1.120 120.930 119.800 0.016 0.000 2.424 112 Q HA 0.240 4.580 4.340 0.000 0.000 0.204 112 Q C 1.739 177.763 176.000 0.040 0.000 0.933 112 Q CA 0.501 56.306 55.803 0.004 0.000 0.929 112 Q CB -0.765 27.968 28.738 -0.010 0.000 1.037 112 Q HN 0.288 nan 8.270 nan 0.000 0.511 113 V N 0.330 120.280 119.914 0.061 0.000 2.809 113 V HA -0.168 3.952 4.120 0.000 0.000 0.256 113 V C 1.713 177.844 176.094 0.061 0.000 1.080 113 V CA 1.333 63.666 62.300 0.056 0.000 1.102 113 V CB -0.765 31.088 31.823 0.049 0.000 0.705 113 V HN 0.457 nan 8.190 nan 0.000 0.475 114 Y N 1.669 121.965 120.300 -0.006 0.000 2.181 114 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 114 Y C 2.401 178.291 175.900 -0.018 0.000 1.146 114 Y CA 1.817 59.914 58.100 -0.005 0.000 1.164 114 Y CB -0.053 38.400 38.460 -0.012 0.000 0.982 114 Y HN 0.186 nan 8.280 nan 0.000 0.515 115 K N -0.111 120.366 120.400 0.128 0.000 2.283 115 K HA -0.133 4.187 4.320 0.000 0.000 0.202 115 K C 2.026 178.622 176.600 -0.007 0.000 1.048 115 K CA 1.157 57.477 56.287 0.054 0.000 0.948 115 K CB -0.143 32.354 32.500 -0.004 0.000 0.742 115 K HN 0.400 nan 8.250 nan 0.000 0.458 116 L N -0.065 121.148 121.223 -0.017 0.000 2.034 116 L HA -0.013 4.327 4.340 0.000 0.000 0.203 116 L C 0.756 177.594 176.870 -0.053 0.000 1.074 116 L CA 1.318 56.148 54.840 -0.016 0.000 0.748 116 L CB -0.033 42.030 42.059 0.007 0.000 0.905 116 L HN 0.457 nan 8.230 nan 0.000 0.439 117 G N -0.186 108.551 108.800 -0.104 0.000 2.356 117 G HA2 -0.201 3.759 3.960 0.000 0.000 0.233 117 G HA3 -0.201 3.759 3.960 0.000 0.000 0.233 117 G C 0.189 175.049 174.900 -0.067 0.000 1.105 117 G CA 0.291 45.307 45.100 -0.139 0.000 0.861 117 G HN 0.273 nan 8.290 nan 0.000 0.493 118 L N -0.304 120.899 121.223 -0.034 0.000 2.630 118 L HA 0.798 5.138 4.340 0.000 0.000 0.180 118 L C 1.630 178.519 176.870 0.032 0.000 1.221 118 L CA 1.645 56.492 54.840 0.012 0.000 0.853 118 L CB -0.582 41.498 42.059 0.036 0.000 1.172 118 L HN 0.816 nan 8.230 nan 0.000 0.508 119 A N 0.507 123.355 122.820 0.046 0.000 2.362 119 A HA 0.294 4.614 4.320 0.000 0.000 0.276 119 A C 0.856 178.499 177.584 0.099 0.000 1.153 119 A CA -0.325 51.784 52.037 0.120 0.000 0.813 119 A CB 0.541 19.572 19.000 0.052 0.000 1.081 119 A HN 0.453 nan 8.150 nan 0.000 0.507 120 K N 1.497 121.971 120.400 0.123 0.000 2.026 120 K HA -0.034 4.286 4.320 0.000 0.000 0.208 120 K C 1.217 177.847 176.600 0.049 0.000 1.048 120 K CA 1.678 57.951 56.287 -0.022 0.000 0.929 120 K CB -0.182 32.279 32.500 -0.065 0.000 0.713 120 K HN 0.601 nan 8.250 nan 0.000 0.439 121 S N -0.910 114.913 115.700 0.206 0.000 2.638 121 S HA 0.251 4.721 4.470 0.000 0.000 0.298 121 S C 1.119 175.926 174.600 0.345 0.000 1.111 121 S CA -0.956 57.428 58.200 0.306 0.000 1.027 121 S CB 1.510 64.818 63.200 0.180 0.000 1.064 121 S HN -0.081 nan 8.310 nan 0.000 0.525 122 V N 2.367 122.473 119.914 0.320 0.000 2.379 122 V HA -0.027 4.093 4.120 0.000 0.000 0.245 122 V C 1.222 177.414 176.094 0.162 0.000 1.044 122 V CA 1.649 64.083 62.300 0.224 0.000 1.036 122 V CB -0.986 30.941 31.823 0.173 0.000 0.664 122 V HN 0.904 nan 8.190 nan 0.000 0.453 123 H N -1.874 117.242 119.070 0.078 0.000 2.519 123 H HA 0.173 4.729 4.556 0.000 0.000 0.289 123 H C 1.565 176.953 175.328 0.101 0.000 1.040 123 H CA 0.268 56.354 56.048 0.063 0.000 1.165 123 H CB -0.206 29.581 29.762 0.041 0.000 1.462 123 H HN 0.516 nan 8.280 nan 0.000 0.555 124 H N -0.464 118.654 119.070 0.080 0.000 2.604 124 H HA 0.366 4.922 4.556 0.000 0.000 0.273 124 H C 1.866 177.186 175.328 -0.014 0.000 0.971 124 H CA 0.869 56.930 56.048 0.021 0.000 1.249 124 H CB 0.418 30.189 29.762 0.015 0.000 1.449 124 H HN 0.230 nan 8.280 nan 0.000 0.512 125 A N 0.867 123.681 122.820 -0.010 0.000 2.238 125 A HA 0.065 4.386 4.320 0.000 0.000 0.208 125 A C 2.252 179.782 177.584 -0.090 0.000 1.177 125 A CA 0.456 52.447 52.037 -0.076 0.000 0.804 125 A CB -0.617 18.389 19.000 0.010 0.000 0.823 125 A HN 0.475 nan 8.150 nan 0.000 0.482 126 R N -0.073 120.365 120.500 -0.104 0.000 2.081 126 R HA -0.107 4.233 4.340 0.000 0.000 0.235 126 R C 1.201 177.443 176.300 -0.097 0.000 1.131 126 R CA 2.303 58.330 56.100 -0.123 0.000 0.960 126 R CB -0.259 29.971 30.300 -0.118 0.000 0.856 126 R HN 0.300 nan 8.270 nan 0.000 0.436 127 V N 0.143 119.985 119.914 -0.120 0.000 2.795 127 V HA -0.016 4.104 4.120 0.000 0.000 0.243 127 V C 1.812 177.803 176.094 -0.172 0.000 1.069 127 V CA 0.480 62.704 62.300 -0.125 0.000 1.089 127 V CB -0.162 31.593 31.823 -0.112 0.000 0.756 127 V HN 0.130 nan 8.190 nan 0.000 0.471 128 L N -0.129 120.940 121.223 -0.257 0.000 2.610 128 L HA 0.194 4.534 4.340 0.000 0.000 0.232 128 L C 1.747 178.569 176.870 -0.080 0.000 1.149 128 L CA 1.292 55.989 54.840 -0.238 0.000 0.872 128 L CB -0.473 41.358 42.059 -0.380 0.000 0.992 128 L HN 0.317 nan 8.230 nan 0.000 0.447 129 I N -2.161 118.362 120.570 -0.077 0.000 2.927 129 I HA -0.154 4.016 4.170 0.000 0.000 0.268 129 I C 2.224 178.299 176.117 -0.070 0.000 1.153 129 I CA 0.575 61.843 61.300 -0.053 0.000 1.459 129 I CB 0.358 38.339 38.000 -0.033 0.000 1.149 129 I HN 0.148 nan 8.210 nan 0.000 0.443 130 T N -0.041 114.471 114.554 -0.069 0.000 2.857 130 T HA -0.206 4.144 4.350 0.000 0.000 0.266 130 T C 1.632 176.296 174.700 -0.060 0.000 1.048 130 T CA 1.490 63.552 62.100 -0.064 0.000 1.139 130 T CB -0.013 68.825 68.868 -0.051 0.000 0.874 130 T HN 0.267 nan 8.240 nan 0.000 0.455 131 Q N 0.637 120.406 119.800 -0.053 0.000 2.444 131 Q HA 0.209 4.549 4.340 0.000 0.000 0.206 131 Q C 0.518 176.507 176.000 -0.018 0.000 0.948 131 Q CA 0.366 56.148 55.803 -0.034 0.000 0.946 131 Q CB -0.337 28.381 28.738 -0.035 0.000 1.027 131 Q HN 0.517 nan 8.270 nan 0.000 0.513 132 R N -2.127 118.353 120.500 -0.032 0.000 3.774 132 R HA -0.268 4.072 4.340 0.000 0.000 0.320 132 R C 0.451 176.749 176.300 -0.003 0.000 1.175 132 R CA 0.879 56.951 56.100 -0.046 0.000 0.849 132 R CB -2.685 27.575 30.300 -0.067 0.000 1.365 132 R HN 0.502 nan 8.270 nan 0.000 0.502 133 H N 0.613 119.631 119.070 -0.088 0.000 2.307 133 H HA 0.125 4.681 4.556 0.000 0.000 0.303 133 H C 0.820 176.097 175.328 -0.086 0.000 1.073 133 H CA 1.350 57.345 56.048 -0.088 0.000 1.338 133 H CB 0.405 30.104 29.762 -0.104 0.000 1.389 133 H HN 0.105 nan 8.280 nan 0.000 0.503 134 I N 2.502 123.113 120.570 0.068 0.000 2.421 134 I HA 0.178 4.348 4.170 0.000 0.000 0.291 134 I C 0.173 176.282 176.117 -0.012 0.000 1.089 134 I CA -0.011 61.295 61.300 0.010 0.000 1.354 134 I CB -0.063 37.970 38.000 0.055 0.000 1.413 134 I HN 0.306 nan 8.210 nan 0.000 0.513 135 A N 7.442 130.246 122.820 -0.028 0.000 2.276 135 A HA 0.655 4.975 4.320 0.000 0.000 0.316 135 A C -0.378 177.241 177.584 0.059 0.000 1.229 135 A CA -0.460 51.583 52.037 0.010 0.000 0.851 135 A CB 0.954 19.957 19.000 0.006 0.000 1.165 135 A HN 0.445 nan 8.150 nan 0.000 0.513 136 V N 2.909 122.871 119.914 0.079 0.000 2.407 136 V HA 0.737 4.857 4.120 0.000 0.000 0.291 136 V C 0.902 177.051 176.094 0.092 0.000 1.018 136 V CA 0.696 63.053 62.300 0.095 0.000 0.842 136 V CB 0.509 32.404 31.823 0.119 0.000 0.996 136 V HN 1.653 nan 8.190 nan 0.000 0.426 137 G N 5.460 114.304 108.800 0.074 0.000 3.826 137 G HA2 -0.111 3.849 3.960 0.000 0.000 0.194 137 G HA3 -0.111 3.849 3.960 0.000 0.000 0.194 137 G C -0.022 174.908 174.900 0.050 0.000 2.087 137 G CA -0.723 44.413 45.100 0.061 0.000 1.230 137 G HN 0.539 nan 8.290 nan 0.000 0.393 138 K N 1.771 122.204 120.400 0.056 0.000 2.322 138 K HA 0.635 4.955 4.320 0.000 0.000 0.283 138 K C -0.006 176.625 176.600 0.053 0.000 1.042 138 K CA 0.151 56.478 56.287 0.067 0.000 0.958 138 K CB 1.229 33.781 32.500 0.087 0.000 0.984 138 K HN 0.478 nan 8.250 nan 0.000 0.473 139 Q N 4.268 124.100 119.800 0.053 0.000 2.313 139 Q HA 0.199 4.539 4.340 0.000 0.000 0.255 139 Q C -1.095 174.919 176.000 0.023 0.000 0.944 139 Q CA -0.596 55.234 55.803 0.044 0.000 0.881 139 Q CB 1.076 29.858 28.738 0.072 0.000 1.375 139 Q HN 0.761 nan 8.270 nan 0.000 0.422 140 I N 1.086 121.646 120.570 -0.016 0.000 2.638 140 I HA 0.475 4.645 4.170 0.000 0.000 0.286 140 I C 0.740 176.770 176.117 -0.146 0.000 1.088 140 I CA -0.911 60.351 61.300 -0.064 0.000 1.397 140 I CB 0.749 38.714 38.000 -0.059 0.000 1.414 140 I HN 0.360 nan 8.210 nan 0.000 0.566 141 V N 2.458 122.210 119.914 -0.269 0.000 3.003 141 V HA 0.287 4.407 4.120 0.000 0.000 0.305 141 V C 0.412 176.173 176.094 -0.554 0.000 1.078 141 V CA -0.040 61.869 62.300 -0.653 0.000 1.083 141 V CB 0.845 32.183 31.823 -0.808 0.000 1.039 141 V HN 0.974 nan 8.190 nan 0.000 0.481 142 N N 1.739 119.972 118.700 -0.777 0.000 2.413 142 N HA 0.359 5.099 4.740 0.000 0.000 0.193 142 N C 0.111 175.470 175.510 -0.251 0.000 1.043 142 N CA 0.474 53.330 53.050 -0.325 0.000 0.910 142 N CB -0.005 38.433 38.487 -0.082 0.000 1.111 142 N HN 0.716 nan 8.380 nan 0.000 0.452 143 I N 1.606 122.036 120.570 -0.234 0.000 2.460 143 I HA 0.258 4.428 4.170 0.000 0.000 0.298 143 I C -1.678 174.396 176.117 -0.071 0.000 0.989 143 I CA -2.024 59.254 61.300 -0.036 0.000 1.173 143 I CB 2.050 40.136 38.000 0.144 0.000 1.338 143 I HN 0.004 nan 8.210 nan 0.000 0.456 144 P HA 0.001 nan 4.420 nan 0.000 0.242 144 P C 0.714 178.042 177.300 0.046 0.000 1.197 144 P CA 0.586 63.672 63.100 -0.023 0.000 0.765 144 P CB 0.249 31.929 31.700 -0.032 0.000 0.936 145 S N -0.687 115.068 115.700 0.092 0.000 2.631 145 S HA 0.110 4.580 4.470 0.000 0.000 0.217 145 S C 0.458 175.159 174.600 0.169 0.000 0.958 145 S CA -0.492 57.766 58.200 0.097 0.000 0.920 145 S CB -0.983 62.259 63.200 0.069 0.000 0.776 145 S HN 0.157 nan 8.310 nan 0.000 0.517 146 F N 2.489 122.436 119.950 -0.005 0.000 2.593 146 F HA 0.018 4.545 4.527 0.000 0.000 0.393 146 F C 0.619 176.429 175.800 0.016 0.000 1.037 146 F CA -0.260 57.743 58.000 0.005 0.000 1.195 146 F CB 0.318 39.322 39.000 0.006 0.000 1.034 146 F HN 0.110 nan 8.300 nan 0.000 0.552 147 M N 7.793 127.335 119.600 -0.096 0.000 2.289 147 M HA 0.279 4.759 4.480 0.000 0.000 0.354 147 M C -0.986 175.219 176.300 -0.158 0.000 1.210 147 M CA -0.151 55.111 55.300 -0.064 0.000 1.174 147 M CB -0.133 32.452 32.600 -0.026 0.000 1.297 147 M HN 0.337 nan 8.290 nan 0.000 0.423 148 V N 2.363 122.231 119.914 -0.077 0.000 6.766 148 V HA 0.671 4.791 4.120 0.000 0.000 0.251 148 V C 0.077 176.154 176.094 -0.028 0.000 1.654 148 V CA -0.676 61.577 62.300 -0.079 0.000 0.631 148 V CB 0.389 32.235 31.823 0.038 0.000 1.566 148 V HN 0.687 nan 8.190 nan 0.000 0.354 149 R N -1.732 118.773 120.500 0.008 0.000 2.690 149 R HA 0.443 4.783 4.340 0.000 0.000 0.269 149 R C -0.235 176.082 176.300 0.029 0.000 1.037 149 R CA -0.409 55.699 56.100 0.013 0.000 0.877 149 R CB 0.795 31.096 30.300 0.001 0.000 1.255 149 R HN 0.418 nan 8.270 nan 0.000 0.467 150 L N 1.080 122.322 121.223 0.031 0.000 2.049 150 L HA -0.026 4.314 4.340 0.000 0.000 0.203 150 L C 0.584 177.475 176.870 0.035 0.000 1.074 150 L CA 1.625 56.487 54.840 0.036 0.000 0.749 150 L CB -0.170 41.917 42.059 0.046 0.000 0.907 150 L HN 0.749 nan 8.230 nan 0.000 0.439 151 D N 0.285 120.703 120.400 0.031 0.000 2.204 151 D HA -0.172 4.468 4.640 0.000 0.000 0.189 151 D C 1.211 177.527 176.300 0.027 0.000 1.006 151 D CA 1.306 55.323 54.000 0.027 0.000 0.855 151 D CB -0.531 40.280 40.800 0.019 0.000 0.946 151 D HN 0.300 nan 8.370 nan 0.000 0.448 152 S N 0.962 116.678 115.700 0.027 0.000 2.606 152 S HA 0.090 4.560 4.470 0.000 0.000 0.257 152 S C 0.445 175.066 174.600 0.035 0.000 1.327 152 S CA -0.647 57.570 58.200 0.029 0.000 0.984 152 S CB 0.732 63.951 63.200 0.032 0.000 0.941 152 S HN 0.254 nan 8.310 nan 0.000 0.576 153 E N 0.974 121.195 120.200 0.034 0.000 2.313 153 E HA 0.312 4.662 4.350 0.000 0.000 0.276 153 E C -1.114 175.522 176.600 0.059 0.000 1.031 153 E CA -0.443 55.980 56.400 0.038 0.000 0.857 153 E CB 0.456 30.168 29.700 0.021 0.000 1.040 153 E HN 0.160 nan 8.360 nan 0.000 0.408 154 K N 1.786 122.228 120.400 0.070 0.000 2.156 154 K HA 0.527 4.847 4.320 0.000 0.000 0.254 154 K C -0.716 175.974 176.600 0.151 0.000 0.950 154 K CA -0.612 55.730 56.287 0.092 0.000 0.849 154 K CB 1.206 33.751 32.500 0.074 0.000 1.100 154 K HN 0.667 nan 8.250 nan 0.000 0.434 155 H N -0.223 118.852 119.070 0.009 0.000 2.883 155 H HA 0.541 5.097 4.556 0.000 0.000 0.277 155 H C -1.106 174.199 175.328 -0.038 0.000 1.451 155 H CA -0.700 55.343 56.048 -0.008 0.000 1.157 155 H CB 0.603 30.363 29.762 -0.002 0.000 1.851 155 H HN 0.457 nan 8.280 nan 0.000 0.566 156 I N 0.558 120.734 120.570 -0.657 0.000 2.918 156 I HA 0.240 4.410 4.170 0.000 0.000 0.316 156 I C 0.077 175.931 176.117 -0.438 0.000 1.001 156 I CA -0.708 60.233 61.300 -0.598 0.000 1.142 156 I CB 1.231 38.787 38.000 -0.740 0.000 1.356 156 I HN 0.551 nan 8.210 nan 0.000 0.524 157 D N 0.340 120.554 120.400 -0.310 0.000 2.383 157 D HA 0.116 4.756 4.640 0.000 0.000 0.248 157 D C 0.585 176.828 176.300 -0.096 0.000 1.170 157 D CA -0.056 53.877 54.000 -0.111 0.000 0.977 157 D CB 0.843 41.605 40.800 -0.064 0.000 1.120 157 D HN 0.350 nan 8.370 nan 0.000 0.481 158 F N 1.249 121.148 119.950 -0.086 0.000 2.102 158 F HA -0.068 4.459 4.527 0.000 0.000 0.298 158 F C 1.934 177.696 175.800 -0.063 0.000 1.105 158 F CA 1.853 59.824 58.000 -0.049 0.000 1.239 158 F CB -0.418 38.574 39.000 -0.013 0.000 0.991 158 F HN 0.412 nan 8.300 nan 0.000 0.474 159 A N 0.701 123.520 122.820 -0.002 0.000 1.841 159 A HA -0.064 4.256 4.320 0.000 0.000 0.214 159 A C -0.604 176.901 177.584 -0.133 0.000 1.195 159 A CA 1.478 53.479 52.037 -0.060 0.000 0.611 159 A CB -2.326 16.690 19.000 0.026 0.000 0.835 159 A HN 0.368 nan 8.150 nan 0.000 0.443 160 P HA 0.121 nan 4.420 nan 0.000 0.249 160 P C -0.613 176.576 177.300 -0.185 0.000 1.593 160 P CA 0.221 63.263 63.100 -0.097 0.000 0.896 160 P CB -0.613 31.085 31.700 -0.004 0.000 1.581 161 T N 1.524 115.919 114.554 -0.265 0.000 2.769 161 T HA 0.183 4.533 4.350 0.000 0.000 0.293 161 T C 0.435 175.044 174.700 -0.152 0.000 0.931 161 T CA 0.493 62.424 62.100 -0.282 0.000 1.139 161 T CB -0.375 68.289 68.868 -0.340 0.000 0.881 161 T HN 0.385 nan 8.240 nan 0.000 0.532 162 S N 3.037 118.690 115.700 -0.078 0.000 3.391 162 S HA -0.103 4.367 4.470 0.000 0.000 0.458 162 S C -1.384 173.212 174.600 -0.006 0.000 0.812 162 S CA -0.852 57.336 58.200 -0.020 0.000 1.366 162 S CB -1.824 61.360 63.200 -0.027 0.000 0.943 162 S HN 0.733 nan 8.310 nan 0.000 0.680 163 P HA 0.000 nan 4.420 nan 0.000 0.216 163 P CA 0.000 63.112 63.100 0.021 0.000 0.800 163 P CB 0.000 31.723 31.700 0.037 0.000 0.726