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 2qex_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGEADADVED IADKVEELR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.067 177.300 -0.388 0.000 1.155 1 P CA 0.000 62.784 63.100 -0.526 0.000 0.800 1 P CB 0.000 31.529 31.700 -0.285 0.000 0.726 2 V N -0.560 119.190 119.914 -0.272 0.000 2.591 2 V HA -0.090 4.030 4.120 -0.000 0.000 0.249 2 V C 2.092 178.169 176.094 -0.029 0.000 1.053 2 V CA 1.778 64.029 62.300 -0.081 0.000 1.068 2 V CB -1.309 30.533 31.823 0.032 0.000 0.689 2 V HN 0.406 nan 8.190 nan 0.000 0.462 3 Y N 0.151 120.419 120.300 -0.054 0.000 2.482 3 Y HA 0.644 5.194 4.550 0.000 0.000 0.270 3 Y C 0.755 176.642 175.900 -0.021 0.000 1.152 3 Y CA -0.622 57.468 58.100 -0.018 0.000 1.292 3 Y CB -0.744 37.708 38.460 -0.013 0.000 1.070 3 Y HN 0.047 nan 8.280 nan 0.000 0.528 4 V N 2.805 122.394 119.914 -0.543 0.000 2.407 4 V HA 0.166 4.286 4.120 -0.000 0.000 0.278 4 V C -0.398 175.526 176.094 -0.283 0.000 1.037 4 V CA -0.443 61.432 62.300 -0.709 0.000 0.900 4 V CB 1.382 32.496 31.823 -1.182 0.000 0.983 4 V HN 0.257 nan 8.190 nan 0.000 0.459 5 D N 3.970 124.348 120.400 -0.037 0.000 2.513 5 D HA 0.262 4.902 4.640 -0.000 0.000 0.222 5 D C -0.490 175.978 176.300 0.281 0.000 1.210 5 D CA 0.397 54.476 54.000 0.131 0.000 0.825 5 D CB 0.746 41.697 40.800 0.252 0.000 1.037 5 D HN 0.508 nan 8.370 nan 0.000 0.506 6 F N -0.981 119.048 119.950 0.131 0.000 2.669 6 F HA 0.428 4.955 4.527 -0.000 0.000 0.315 6 F C -1.457 174.419 175.800 0.127 0.000 1.109 6 F CA -1.389 56.681 58.000 0.117 0.000 1.028 6 F CB 0.937 40.011 39.000 0.122 0.000 1.287 6 F HN -0.388 nan 8.300 nan 0.000 0.452 7 D N 2.152 122.686 120.400 0.225 0.000 2.210 7 D HA 0.546 5.186 4.640 -0.000 0.000 0.249 7 D C -1.049 175.398 176.300 0.246 0.000 1.078 7 D CA -0.239 53.839 54.000 0.129 0.000 0.875 7 D CB 2.088 42.923 40.800 0.058 0.000 1.175 7 D HN 0.542 nan 8.370 nan 0.000 0.440 8 V N 5.516 125.554 119.914 0.207 0.000 2.370 8 V HA 0.358 4.478 4.120 -0.000 0.000 0.279 8 V C -1.939 174.232 176.094 0.127 0.000 1.029 8 V CA -1.638 60.789 62.300 0.213 0.000 0.870 8 V CB 1.252 33.218 31.823 0.238 0.000 0.984 8 V HN 0.612 nan 8.190 nan 0.000 0.451 9 P HA 0.101 nan 4.420 nan 0.000 0.265 9 P C 0.817 178.157 177.300 0.068 0.000 1.193 9 P CA 0.134 63.276 63.100 0.069 0.000 0.765 9 P CB 0.854 32.587 31.700 0.056 0.000 0.823 10 A N 3.387 126.240 122.820 0.055 0.000 1.958 10 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 10 A C 1.554 179.170 177.584 0.054 0.000 1.178 10 A CA 2.352 54.422 52.037 0.054 0.000 0.642 10 A CB -1.344 17.680 19.000 0.040 0.000 0.816 10 A HN 0.597 nan 8.150 nan 0.000 0.453 11 D N -0.507 119.920 120.400 0.046 0.000 2.144 11 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 11 D C 1.836 178.166 176.300 0.050 0.000 0.978 11 D CA 1.044 55.069 54.000 0.042 0.000 0.833 11 D CB -0.160 40.659 40.800 0.033 0.000 0.961 11 D HN 0.431 nan 8.370 nan 0.000 0.470 12 L N 0.659 121.915 121.223 0.055 0.000 2.056 12 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 12 L C 2.338 179.258 176.870 0.082 0.000 1.078 12 L CA 1.341 56.217 54.840 0.059 0.000 0.749 12 L CB -0.107 41.987 42.059 0.058 0.000 0.901 12 L HN 0.049 nan 8.230 nan 0.000 0.433 13 E N -0.197 120.061 120.200 0.097 0.000 2.085 13 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 13 E C 1.611 178.284 176.600 0.122 0.000 0.994 13 E CA 1.648 58.125 56.400 0.128 0.000 0.801 13 E CB 0.077 29.851 29.700 0.123 0.000 0.743 13 E HN 0.519 nan 8.360 nan 0.000 0.453 14 D N 0.839 121.292 120.400 0.088 0.000 2.104 14 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 14 D C 1.593 177.940 176.300 0.078 0.000 0.994 14 D CA 1.095 55.139 54.000 0.074 0.000 0.830 14 D CB -0.398 40.435 40.800 0.054 0.000 0.959 14 D HN 0.239 nan 8.370 nan 0.000 0.452 15 D N 0.596 121.041 120.400 0.076 0.000 2.092 15 D HA -0.127 4.513 4.640 -0.000 0.000 0.193 15 D C 2.058 178.422 176.300 0.106 0.000 0.994 15 D CA 1.446 55.490 54.000 0.073 0.000 0.828 15 D CB -0.339 40.496 40.800 0.058 0.000 0.963 15 D HN 0.134 nan 8.370 nan 0.000 0.450 16 A N 0.774 123.685 122.820 0.151 0.000 1.908 16 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 16 A C 2.458 180.219 177.584 0.295 0.000 1.181 16 A CA 1.109 53.312 52.037 0.276 0.000 0.627 16 A CB -0.818 18.385 19.000 0.337 0.000 0.818 16 A HN 0.231 nan 8.150 nan 0.000 0.445 17 L N -1.027 120.303 121.223 0.178 0.000 2.156 17 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 17 L C 2.535 179.415 176.870 0.017 0.000 1.095 17 L CA 1.283 56.150 54.840 0.044 0.000 0.770 17 L CB -0.569 41.518 42.059 0.046 0.000 0.914 17 L HN 0.474 nan 8.230 nan 0.000 0.439 18 E N 0.475 120.704 120.200 0.050 0.000 2.051 18 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 18 E C 2.332 178.948 176.600 0.028 0.000 0.991 18 E CA 1.247 57.667 56.400 0.034 0.000 0.799 18 E CB -0.179 29.546 29.700 0.041 0.000 0.748 18 E HN 0.485 nan 8.360 nan 0.000 0.449 19 A N 1.071 123.926 122.820 0.057 0.000 1.972 19 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 19 A C 2.131 179.742 177.584 0.044 0.000 1.169 19 A CA 0.895 52.969 52.037 0.063 0.000 0.635 19 A CB -0.400 18.662 19.000 0.102 0.000 0.810 19 A HN 0.219 nan 8.150 nan 0.000 0.446 20 L N 0.216 121.444 121.223 0.009 0.000 2.093 20 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 20 L C 2.072 178.889 176.870 -0.088 0.000 1.085 20 L CA 2.216 57.000 54.840 -0.094 0.000 0.755 20 L CB -0.664 41.171 42.059 -0.373 0.000 0.904 20 L HN 0.514 nan 8.230 nan 0.000 0.435 21 E N -0.610 119.546 120.200 -0.072 0.000 2.077 21 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 21 E C 2.104 178.679 176.600 -0.042 0.000 0.989 21 E CA 1.703 58.063 56.400 -0.067 0.000 0.800 21 E CB -0.315 29.352 29.700 -0.055 0.000 0.746 21 E HN 0.568 nan 8.360 nan 0.000 0.452 22 V N -1.570 118.332 119.914 -0.020 0.000 3.217 22 V HA 0.105 4.225 4.120 -0.000 0.000 0.264 22 V C 2.011 178.101 176.094 -0.006 0.000 1.135 22 V CA 1.232 63.527 62.300 -0.009 0.000 1.142 22 V CB -0.178 31.646 31.823 0.002 0.000 0.754 22 V HN 0.167 nan 8.190 nan 0.000 0.484 23 A N 2.250 125.067 122.820 -0.006 0.000 1.970 23 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 23 A C 2.427 180.004 177.584 -0.011 0.000 1.170 23 A CA 1.256 53.294 52.037 0.002 0.000 0.645 23 A CB -0.431 18.580 19.000 0.018 0.000 0.816 23 A HN 0.736 nan 8.150 nan 0.000 0.447 24 R N -0.576 119.906 120.500 -0.029 0.000 2.148 24 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 24 R C 0.822 177.106 176.300 -0.027 0.000 1.088 24 R CA 1.576 57.655 56.100 -0.034 0.000 0.985 24 R CB -0.403 29.863 30.300 -0.056 0.000 0.880 24 R HN 0.361 nan 8.270 nan 0.000 0.451 25 D N 0.220 120.605 120.400 -0.024 0.000 2.216 25 D HA -0.008 4.632 4.640 -0.000 0.000 0.208 25 D C 1.199 177.492 176.300 -0.011 0.000 0.960 25 D CA 1.435 55.424 54.000 -0.019 0.000 0.861 25 D CB 0.307 41.095 40.800 -0.020 0.000 0.985 25 D HN 0.256 nan 8.370 nan 0.000 0.493 26 T N 0.129 114.679 114.554 -0.007 0.000 2.914 26 T HA 0.134 4.484 4.350 -0.000 0.000 0.240 26 T C 1.352 176.053 174.700 0.001 0.000 1.025 26 T CA 0.821 62.920 62.100 -0.001 0.000 1.198 26 T CB -0.276 68.593 68.868 0.002 0.000 0.892 26 T HN 0.097 nan 8.240 nan 0.000 0.417 27 G N 0.939 109.742 108.800 0.004 0.000 3.086 27 G HA2 0.593 4.553 3.960 -0.000 0.000 0.159 27 G HA3 0.593 4.553 3.960 -0.000 0.000 0.159 27 G C -0.631 174.272 174.900 0.005 0.000 1.654 27 G CA 0.094 45.198 45.100 0.007 0.000 1.078 27 G HN 0.686 nan 8.290 nan 0.000 0.558 28 A N -1.275 121.551 122.820 0.009 0.000 2.455 28 A HA 0.671 4.991 4.320 -0.000 0.000 0.300 28 A C -0.754 176.838 177.584 0.012 0.000 1.040 28 A CA -0.201 51.840 52.037 0.007 0.000 0.697 28 A CB 1.707 20.712 19.000 0.008 0.000 1.265 28 A HN 1.846 nan 8.150 nan 0.000 0.407 29 V N -0.826 119.090 119.914 0.003 0.000 2.876 29 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 29 V C -1.028 175.068 176.094 0.004 0.000 1.085 29 V CA -1.154 61.150 62.300 0.005 0.000 0.945 29 V CB 2.053 33.864 31.823 -0.020 0.000 1.017 29 V HN 0.671 nan 8.190 nan 0.000 0.428 30 K N 2.756 123.165 120.400 0.016 0.000 2.235 30 K HA 0.558 4.878 4.320 -0.000 0.000 0.266 30 K C -0.819 175.787 176.600 0.011 0.000 0.980 30 K CA -0.341 55.955 56.287 0.015 0.000 0.849 30 K CB 1.863 34.379 32.500 0.026 0.000 1.098 30 K HN 0.826 nan 8.250 nan 0.000 0.445 31 K N 0.851 121.252 120.400 0.002 0.000 2.235 31 K HA 0.675 4.995 4.320 -0.000 0.000 0.266 31 K C -0.047 176.558 176.600 0.008 0.000 0.980 31 K CA -0.798 55.488 56.287 -0.002 0.000 0.849 31 K CB 1.633 34.125 32.500 -0.013 0.000 1.098 31 K HN 0.758 nan 8.250 nan 0.000 0.445 32 G N 1.120 109.929 108.800 0.014 0.000 2.742 32 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 32 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 32 G C 0.371 175.287 174.900 0.026 0.000 1.220 32 G CA -0.745 44.366 45.100 0.018 0.000 0.783 32 G HN 0.432 nan 8.290 nan 0.000 0.646 33 T N 1.188 115.759 114.554 0.029 0.000 2.788 33 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 33 T C 2.280 177.016 174.700 0.060 0.000 1.044 33 T CA 1.950 64.075 62.100 0.042 0.000 1.139 33 T CB -0.212 68.686 68.868 0.051 0.000 0.867 33 T HN 0.578 nan 8.240 nan 0.000 0.454 34 N N 1.059 119.784 118.700 0.041 0.000 2.039 34 N HA -0.096 4.644 4.740 -0.000 0.000 0.193 34 N C 1.862 177.393 175.510 0.034 0.000 1.044 34 N CA 1.506 54.577 53.050 0.034 0.000 0.847 34 N CB -0.188 38.307 38.487 0.014 0.000 1.030 34 N HN 0.472 nan 8.380 nan 0.000 0.422 35 E N -1.091 119.125 120.200 0.026 0.000 2.118 35 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 35 E C 1.621 178.240 176.600 0.032 0.000 0.992 35 E CA 1.415 57.830 56.400 0.024 0.000 0.804 35 E CB -0.112 29.599 29.700 0.018 0.000 0.741 35 E HN 0.414 nan 8.360 nan 0.000 0.458 36 T N 0.305 114.881 114.554 0.037 0.000 2.821 36 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 36 T C 1.941 176.664 174.700 0.038 0.000 1.046 36 T CA 1.548 63.671 62.100 0.038 0.000 1.139 36 T CB -0.263 68.626 68.868 0.033 0.000 0.871 36 T HN 0.195 nan 8.240 nan 0.000 0.454 37 T N 2.067 116.658 114.554 0.062 0.000 2.737 37 T HA -0.043 4.307 4.350 -0.000 0.000 0.265 37 T C 1.975 176.711 174.700 0.058 0.000 1.038 37 T CA 0.984 63.141 62.100 0.095 0.000 1.144 37 T CB -0.166 68.808 68.868 0.176 0.000 0.866 37 T HN 0.419 nan 8.240 nan 0.000 0.434 38 K N 1.141 121.566 120.400 0.041 0.000 2.211 38 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 38 K C 2.691 179.307 176.600 0.026 0.000 1.050 38 K CA 0.885 57.189 56.287 0.028 0.000 0.945 38 K CB -0.098 32.414 32.500 0.019 0.000 0.732 38 K HN 0.126 nan 8.250 nan 0.000 0.451 39 S N 1.289 117.006 115.700 0.029 0.000 2.355 39 S HA -0.062 4.408 4.470 -0.000 0.000 0.222 39 S C 1.920 176.536 174.600 0.027 0.000 1.031 39 S CA 0.979 59.195 58.200 0.028 0.000 0.993 39 S CB -0.141 63.078 63.200 0.033 0.000 0.859 39 S HN 0.210 nan 8.310 nan 0.000 0.453 40 I N 1.449 122.036 120.570 0.027 0.000 2.226 40 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 40 I C 2.410 178.541 176.117 0.024 0.000 1.100 40 I CA 1.258 62.572 61.300 0.024 0.000 1.374 40 I CB -0.454 37.554 38.000 0.014 0.000 1.057 40 I HN 0.344 nan 8.210 nan 0.000 0.413 41 E N 0.730 120.946 120.200 0.027 0.000 2.072 41 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 41 E C 2.228 178.839 176.600 0.018 0.000 0.985 41 E CA 1.005 57.419 56.400 0.023 0.000 0.801 41 E CB -0.043 29.672 29.700 0.024 0.000 0.750 41 E HN 0.442 nan 8.360 nan 0.000 0.452 42 R N -0.921 119.590 120.500 0.018 0.000 2.240 42 R HA 0.075 4.415 4.340 -0.000 0.000 0.203 42 R C 1.452 177.761 176.300 0.015 0.000 1.011 42 R CA 0.592 56.701 56.100 0.015 0.000 1.007 42 R CB 0.487 30.795 30.300 0.014 0.000 0.911 42 R HN 0.305 nan 8.270 nan 0.000 0.468 43 G N 0.273 109.083 108.800 0.018 0.000 2.258 43 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.233 43 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.233 43 G C 1.029 175.940 174.900 0.019 0.000 1.006 43 G CA 0.526 45.637 45.100 0.018 0.000 0.620 43 G HN 0.412 nan 8.290 nan 0.000 0.511 44 S N 0.588 116.299 115.700 0.019 0.000 2.528 44 S HA 0.429 4.899 4.470 -0.000 0.000 0.244 44 S C 1.334 175.949 174.600 0.025 0.000 0.982 44 S CA 1.569 59.781 58.200 0.020 0.000 0.953 44 S CB -0.232 62.979 63.200 0.019 0.000 0.754 44 S HN 2.030 nan 8.310 nan 0.000 0.529 45 A N 0.542 123.379 122.820 0.029 0.000 2.363 45 A HA 0.567 4.887 4.320 -0.000 0.000 0.270 45 A C 0.768 178.373 177.584 0.034 0.000 1.121 45 A CA -0.510 51.549 52.037 0.037 0.000 0.800 45 A CB 0.510 19.534 19.000 0.040 0.000 1.052 45 A HN 0.465 nan 8.150 nan 0.000 0.493 46 E N 0.516 120.740 120.200 0.039 0.000 2.228 46 E HA 0.243 4.593 4.350 -0.000 0.000 0.197 46 E C -0.630 175.981 176.600 0.020 0.000 0.909 46 E CA 0.239 56.655 56.400 0.028 0.000 0.911 46 E CB 0.428 30.146 29.700 0.030 0.000 0.887 46 E HN 0.515 nan 8.360 nan 0.000 0.481 47 L N 1.040 122.286 121.223 0.039 0.000 2.476 47 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 47 L C -1.322 175.577 176.870 0.048 0.000 0.965 47 L CA -1.068 53.768 54.840 -0.007 0.000 0.845 47 L CB 1.920 43.958 42.059 -0.035 0.000 1.259 47 L HN -0.109 nan 8.230 nan 0.000 0.403 48 V N 1.236 121.148 119.914 -0.002 0.000 2.513 48 V HA 0.685 4.805 4.120 -0.000 0.000 0.299 48 V C -0.649 175.443 176.094 -0.004 0.000 1.035 48 V CA -0.467 61.886 62.300 0.090 0.000 0.889 48 V CB 1.454 33.316 31.823 0.066 0.000 0.988 48 V HN 0.553 nan 8.190 nan 0.000 0.440 49 F N 2.811 122.788 119.950 0.044 0.000 2.458 49 F HA 0.831 5.358 4.527 -0.000 0.000 0.330 49 F C 0.159 175.994 175.800 0.058 0.000 1.082 49 F CA -0.883 57.152 58.000 0.058 0.000 0.995 49 F CB 2.229 41.263 39.000 0.057 0.000 1.170 49 F HN 0.406 nan 8.300 nan 0.000 0.478 50 V N 2.296 122.378 119.914 0.280 0.000 2.567 50 V HA 0.617 4.737 4.120 -0.000 0.000 0.298 50 V C -0.198 176.109 176.094 0.354 0.000 1.047 50 V CA -1.176 61.279 62.300 0.258 0.000 0.880 50 V CB 1.463 33.426 31.823 0.233 0.000 1.009 50 V HN 0.990 nan 8.190 nan 0.000 0.429 51 A N 3.388 126.357 122.820 0.248 0.000 2.406 51 A HA 0.448 4.768 4.320 -0.000 0.000 0.243 51 A C 0.807 178.533 177.584 0.236 0.000 1.082 51 A CA 0.102 52.266 52.037 0.213 0.000 0.786 51 A CB 0.305 19.386 19.000 0.136 0.000 1.029 51 A HN 0.933 nan 8.150 nan 0.000 0.495 52 E N -0.350 119.931 120.200 0.136 0.000 2.431 52 E HA -0.041 4.309 4.350 -0.000 0.000 0.200 52 E C -0.319 176.299 176.600 0.029 0.000 0.995 52 E CA 0.440 56.857 56.400 0.027 0.000 0.915 52 E CB 0.247 29.879 29.700 -0.114 0.000 0.930 52 E HN 0.832 nan 8.360 nan 0.000 0.496 53 D N 1.064 121.495 120.400 0.053 0.000 2.889 53 D HA 0.025 4.665 4.640 -0.000 0.000 0.243 53 D C -0.049 176.288 176.300 0.062 0.000 1.270 53 D CA -0.201 53.822 54.000 0.039 0.000 0.838 53 D CB -0.053 40.762 40.800 0.024 0.000 1.040 53 D HN -0.192 nan 8.370 nan 0.000 0.480 54 V N 0.819 120.797 119.914 0.107 0.000 2.498 54 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 54 V C 0.184 176.328 176.094 0.082 0.000 1.048 54 V CA -0.279 62.076 62.300 0.092 0.000 0.967 54 V CB 1.286 33.165 31.823 0.093 0.000 0.988 54 V HN 0.274 nan 8.190 nan 0.000 0.473 55 Q N 4.969 124.798 119.800 0.049 0.000 2.334 55 Q HA 0.423 4.763 4.340 -0.000 0.000 0.249 55 Q C -2.787 173.228 176.000 0.025 0.000 0.909 55 Q CA -1.307 54.519 55.803 0.039 0.000 0.823 55 Q CB 2.332 31.087 28.738 0.029 0.000 1.353 55 Q HN 0.663 nan 8.270 nan 0.000 0.433 56 P HA 0.192 nan 4.420 nan 0.000 0.269 56 P C 0.209 177.526 177.300 0.029 0.000 1.215 56 P CA -0.115 62.999 63.100 0.024 0.000 0.780 56 P CB 0.818 32.525 31.700 0.012 0.000 0.898 57 E N 0.363 120.592 120.200 0.049 0.000 2.285 57 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 57 E C 1.245 177.822 176.600 -0.038 0.000 0.997 57 E CA 0.558 56.992 56.400 0.057 0.000 0.845 57 E CB 0.017 29.830 29.700 0.189 0.000 0.782 57 E HN 0.518 nan 8.360 nan 0.000 0.491 58 E N 0.976 121.172 120.200 -0.008 0.000 2.219 58 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 58 E C 1.710 178.300 176.600 -0.016 0.000 0.998 58 E CA 0.826 57.218 56.400 -0.013 0.000 0.818 58 E CB -0.133 29.563 29.700 -0.007 0.000 0.741 58 E HN 0.312 nan 8.360 nan 0.000 0.477 59 I N -0.380 120.174 120.570 -0.026 0.000 2.700 59 I HA -0.189 3.981 4.170 -0.000 0.000 0.261 59 I C 1.280 177.397 176.117 0.001 0.000 1.219 59 I CA 0.678 61.974 61.300 -0.008 0.000 1.463 59 I CB 0.182 38.175 38.000 -0.012 0.000 1.092 59 I HN 0.020 nan 8.210 nan 0.000 0.452 60 V N -0.915 118.917 119.914 -0.136 0.000 3.426 60 V HA 0.057 4.177 4.120 -0.000 0.000 0.271 60 V C 1.901 177.729 176.094 -0.445 0.000 1.530 60 V CA 0.116 62.224 62.300 -0.319 0.000 1.021 60 V CB 0.512 32.047 31.823 -0.481 0.000 0.824 60 V HN 0.208 nan 8.190 nan 0.000 0.432 61 M N 1.147 120.543 119.600 -0.339 0.000 2.128 61 M HA -0.289 4.191 4.480 -0.000 0.000 0.253 61 M C 2.238 178.481 176.300 -0.095 0.000 1.079 61 M CA 2.668 57.854 55.300 -0.190 0.000 1.082 61 M CB -0.882 31.707 32.600 -0.019 0.000 1.335 61 M HN 0.684 nan 8.290 nan 0.000 0.401 62 H N 0.244 119.233 119.070 -0.134 0.000 2.456 62 H HA -0.069 4.487 4.556 0.000 0.000 0.296 62 H C 1.845 177.097 175.328 -0.127 0.000 1.079 62 H CA 1.123 57.111 56.048 -0.100 0.000 1.322 62 H CB -0.604 29.111 29.762 -0.078 0.000 1.388 62 H HN 0.323 nan 8.280 nan 0.000 0.538 63 I N 2.161 122.294 120.570 -0.728 0.000 2.091 63 I HA -0.157 4.013 4.170 -0.000 0.000 0.239 63 I C -0.286 175.508 176.117 -0.539 0.000 1.061 63 I CA 0.836 61.761 61.300 -0.625 0.000 1.317 63 I CB -2.314 35.334 38.000 -0.588 0.000 1.031 63 I HN 0.247 nan 8.210 nan 0.000 0.401 64 P HA -0.216 nan 4.420 nan 0.000 0.215 64 P C 1.777 178.951 177.300 -0.209 0.000 1.163 64 P CA 1.716 64.445 63.100 -0.618 0.000 0.894 64 P CB -0.068 31.542 31.700 -0.149 0.000 0.791 65 E N -0.965 119.190 120.200 -0.075 0.000 2.152 65 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 65 E C 1.878 178.479 176.600 0.002 0.000 0.983 65 E CA 0.552 56.958 56.400 0.011 0.000 0.818 65 E CB -0.431 29.289 29.700 0.033 0.000 0.758 65 E HN 0.009 nan 8.360 nan 0.000 0.467 66 L N 1.024 122.221 121.223 -0.042 0.000 2.017 66 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 66 L C 2.336 179.201 176.870 -0.008 0.000 1.073 66 L CA 2.206 57.037 54.840 -0.015 0.000 0.745 66 L CB -0.735 41.315 42.059 -0.016 0.000 0.894 66 L HN 0.124 nan 8.230 nan 0.000 0.432 67 A N -0.876 121.916 122.820 -0.048 0.000 1.940 67 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 67 A C 1.957 179.611 177.584 0.116 0.000 1.176 67 A CA 1.954 54.017 52.037 0.043 0.000 0.631 67 A CB -0.852 18.201 19.000 0.088 0.000 0.814 67 A HN 0.554 nan 8.150 nan 0.000 0.446 68 D N 0.121 120.598 120.400 0.129 0.000 2.117 68 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 68 D C 1.698 178.040 176.300 0.071 0.000 0.987 68 D CA 1.523 55.599 54.000 0.126 0.000 0.829 68 D CB -0.368 40.511 40.800 0.132 0.000 0.961 68 D HN 0.860 nan 8.370 nan 0.000 0.460 69 E N -0.019 120.213 120.200 0.053 0.000 2.403 69 E HA 0.016 4.366 4.350 -0.000 0.000 0.187 69 E C 0.530 177.149 176.600 0.032 0.000 1.073 69 E CA 0.215 56.638 56.400 0.038 0.000 0.888 69 E CB 0.200 29.919 29.700 0.033 0.000 1.035 69 E HN 0.009 nan 8.360 nan 0.000 0.471 70 K N -0.389 120.033 120.400 0.037 0.000 2.582 70 K HA 0.135 4.455 4.320 -0.000 0.000 0.204 70 K C 0.913 177.532 176.600 0.032 0.000 1.221 70 K CA 0.364 56.669 56.287 0.031 0.000 1.048 70 K CB 1.316 33.833 32.500 0.029 0.000 1.011 70 K HN 0.281 nan 8.250 nan 0.000 0.597 71 G N 1.743 110.565 108.800 0.037 0.000 2.205 71 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.269 71 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.269 71 G C 0.347 175.266 174.900 0.030 0.000 0.977 71 G CA 0.719 45.836 45.100 0.028 0.000 0.652 71 G HN 0.120 nan 8.290 nan 0.000 0.539 72 V N 2.031 121.975 119.914 0.050 0.000 2.521 72 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 72 V C -1.320 174.825 176.094 0.086 0.000 1.034 72 V CA -1.056 61.277 62.300 0.054 0.000 1.045 72 V CB 1.135 32.991 31.823 0.055 0.000 0.974 72 V HN 0.130 nan 8.190 nan 0.000 0.480 73 P HA 0.400 nan 4.420 nan 0.000 0.275 73 P C -0.908 176.391 177.300 -0.001 0.000 1.227 73 P CA -0.088 62.980 63.100 -0.052 0.000 0.781 73 P CB 0.445 32.083 31.700 -0.104 0.000 0.906 74 F N 1.746 121.597 119.950 -0.165 0.000 2.599 74 F HA 0.813 5.340 4.527 0.000 0.000 0.311 74 F C -1.384 174.231 175.800 -0.308 0.000 1.076 74 F CA -1.381 56.471 58.000 -0.247 0.000 0.937 74 F CB 1.346 40.214 39.000 -0.221 0.000 1.282 74 F HN 0.188 nan 8.300 nan 0.000 0.460 75 I N 2.158 122.593 120.570 -0.225 0.000 2.865 75 I HA 0.561 4.731 4.170 -0.000 0.000 0.302 75 I C -1.617 174.375 176.117 -0.209 0.000 1.140 75 I CA -1.018 60.109 61.300 -0.288 0.000 1.021 75 I CB 2.258 40.069 38.000 -0.316 0.000 1.233 75 I HN 0.724 nan 8.210 nan 0.000 0.427 76 F N 4.818 124.813 119.950 0.076 0.000 2.403 76 F HA 0.659 5.186 4.527 -0.000 0.000 0.326 76 F C -0.196 175.666 175.800 0.104 0.000 1.081 76 F CA -0.699 57.338 58.000 0.062 0.000 1.041 76 F CB 1.803 40.757 39.000 -0.077 0.000 1.234 76 F HN 0.013 nan 8.300 nan 0.000 0.503 77 V N 1.490 121.610 119.914 0.344 0.000 2.808 77 V HA 0.150 4.270 4.120 -0.000 0.000 0.308 77 V C 0.250 176.434 176.094 0.150 0.000 1.099 77 V CA -0.847 61.592 62.300 0.232 0.000 0.920 77 V CB 1.836 33.805 31.823 0.244 0.000 1.014 77 V HN 0.715 nan 8.190 nan 0.000 0.425 78 E N 1.761 122.022 120.200 0.101 0.000 2.051 78 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 78 E C 0.312 176.941 176.600 0.048 0.000 0.991 78 E CA 1.246 57.677 56.400 0.052 0.000 0.799 78 E CB 0.189 29.912 29.700 0.038 0.000 0.748 78 E HN 0.709 nan 8.360 nan 0.000 0.449 79 Q N 0.215 120.049 119.800 0.057 0.000 2.337 79 Q HA 0.229 4.569 4.340 -0.000 0.000 0.266 79 Q C 0.662 176.697 176.000 0.058 0.000 1.023 79 Q CA -0.272 55.559 55.803 0.047 0.000 0.829 79 Q CB 2.122 30.878 28.738 0.030 0.000 1.306 79 Q HN 0.072 nan 8.270 nan 0.000 0.449 80 Q N 2.214 122.045 119.800 0.053 0.000 2.135 80 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 80 Q C 0.423 176.450 176.000 0.045 0.000 0.981 80 Q CA 1.837 57.672 55.803 0.053 0.000 0.856 80 Q CB 0.357 29.122 28.738 0.045 0.000 0.902 80 Q HN 0.684 nan 8.270 nan 0.000 0.425 81 D N 0.064 120.486 120.400 0.037 0.000 2.317 81 D HA -0.096 4.544 4.640 -0.000 0.000 0.211 81 D C 0.988 177.320 176.300 0.053 0.000 0.966 81 D CA 0.575 54.597 54.000 0.037 0.000 0.876 81 D CB 0.090 40.901 40.800 0.019 0.000 0.927 81 D HN 0.318 nan 8.370 nan 0.000 0.519 82 D N 0.725 121.154 120.400 0.048 0.000 2.162 82 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 82 D C 2.142 178.478 176.300 0.060 0.000 0.967 82 D CA 0.179 54.216 54.000 0.061 0.000 0.840 82 D CB -0.021 40.809 40.800 0.050 0.000 0.972 82 D HN 0.133 nan 8.370 nan 0.000 0.482 83 L N 0.845 122.090 121.223 0.038 0.000 2.093 83 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 83 L C 2.110 178.964 176.870 -0.027 0.000 1.085 83 L CA 1.635 56.468 54.840 -0.013 0.000 0.755 83 L CB -0.774 41.298 42.059 0.022 0.000 0.904 83 L HN 0.020 nan 8.230 nan 0.000 0.435 84 G N -2.291 106.520 108.800 0.018 0.000 2.403 84 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 84 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 84 G C 1.521 176.438 174.900 0.027 0.000 1.154 84 G CA 0.812 45.921 45.100 0.016 0.000 0.784 84 G HN 0.562 nan 8.290 nan 0.000 0.538 85 H N 0.894 119.946 119.070 -0.031 0.000 2.395 85 H HA 0.229 4.785 4.556 0.000 0.000 0.299 85 H C 2.616 177.919 175.328 -0.042 0.000 1.070 85 H CA 1.513 57.544 56.048 -0.028 0.000 1.356 85 H CB -0.047 29.704 29.762 -0.018 0.000 1.401 85 H HN 0.276 nan 8.280 nan 0.000 0.524 86 A N 0.460 123.260 122.820 -0.034 0.000 1.930 86 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 86 A C 2.421 179.912 177.584 -0.156 0.000 1.175 86 A CA 1.330 53.303 52.037 -0.108 0.000 0.627 86 A CB -1.038 17.897 19.000 -0.109 0.000 0.815 86 A HN 0.539 nan 8.150 nan 0.000 0.443 87 A N -1.410 121.325 122.820 -0.142 0.000 2.206 87 A HA 0.399 4.719 4.320 -0.000 0.000 0.211 87 A C 1.565 179.081 177.584 -0.113 0.000 1.158 87 A CA 1.156 53.115 52.037 -0.130 0.000 0.761 87 A CB -1.030 17.906 19.000 -0.106 0.000 0.801 87 A HN 1.996 nan 8.150 nan 0.000 0.473 88 G N -0.939 107.772 108.800 -0.147 0.000 2.452 88 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.275 88 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.275 88 G C -0.438 174.405 174.900 -0.094 0.000 1.131 88 G CA 0.215 45.223 45.100 -0.154 0.000 1.031 88 G HN 0.497 nan 8.290 nan 0.000 0.511 89 L N -1.061 120.120 121.223 -0.070 0.000 2.388 89 L HA 0.498 4.838 4.340 -0.000 0.000 0.264 89 L C 1.272 178.155 176.870 0.023 0.000 0.998 89 L CA -0.924 53.904 54.840 -0.019 0.000 0.817 89 L CB 1.949 44.003 42.059 -0.008 0.000 1.338 89 L HN 0.269 nan 8.230 nan 0.000 0.414 90 E N 0.276 120.491 120.200 0.026 0.000 2.427 90 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 90 E C -0.265 176.361 176.600 0.045 0.000 1.028 90 E CA 0.370 56.797 56.400 0.045 0.000 0.864 90 E CB 0.541 30.257 29.700 0.027 0.000 0.813 90 E HN 0.314 nan 8.360 nan 0.000 0.514 91 V N -1.146 118.789 119.914 0.035 0.000 3.181 91 V HA 0.526 4.646 4.120 -0.000 0.000 0.314 91 V C 0.591 176.705 176.094 0.033 0.000 1.173 91 V CA -0.745 61.572 62.300 0.029 0.000 1.052 91 V CB 1.663 33.497 31.823 0.018 0.000 1.123 91 V HN 0.117 nan 8.190 nan 0.000 0.454 92 G N -0.102 108.716 108.800 0.029 0.000 2.522 92 G HA2 0.571 4.531 3.960 -0.000 0.000 0.304 92 G HA3 0.571 4.531 3.960 -0.000 0.000 0.304 92 G C -0.724 174.190 174.900 0.024 0.000 1.210 92 G CA -0.251 44.868 45.100 0.030 0.000 0.960 92 G HN 0.743 nan 8.290 nan 0.000 0.497 93 S N -1.598 114.117 115.700 0.026 0.000 2.547 93 S HA 0.536 5.006 4.470 -0.000 0.000 0.281 93 S C 0.949 175.571 174.600 0.037 0.000 1.118 93 S CA 0.253 58.467 58.200 0.024 0.000 0.947 93 S CB 1.579 64.787 63.200 0.013 0.000 1.053 93 S HN 1.188 nan 8.310 nan 0.000 0.482 94 A N 3.157 125.999 122.820 0.036 0.000 2.014 94 A HA 0.620 4.940 4.320 -0.000 0.000 0.218 94 A C 0.973 178.592 177.584 0.059 0.000 1.163 94 A CA 1.160 53.223 52.037 0.044 0.000 0.652 94 A CB -0.421 18.593 19.000 0.024 0.000 0.808 94 A HN 1.534 nan 8.150 nan 0.000 0.449 95 A N -2.327 120.525 122.820 0.052 0.000 2.604 95 A HA 0.735 5.055 4.320 -0.000 0.000 0.295 95 A C -0.693 176.933 177.584 0.069 0.000 1.067 95 A CA 0.074 52.155 52.037 0.074 0.000 0.683 95 A CB 0.591 19.612 19.000 0.035 0.000 1.281 95 A HN 1.632 nan 8.150 nan 0.000 0.407 96 A N -0.081 122.809 122.820 0.117 0.000 2.515 96 A HA 0.984 5.304 4.320 -0.000 0.000 0.298 96 A C -0.483 177.214 177.584 0.188 0.000 1.059 96 A CA 0.014 52.104 52.037 0.087 0.000 0.698 96 A CB 1.506 20.487 19.000 -0.031 0.000 1.289 96 A HN 2.574 nan 8.150 nan 0.000 0.404 97 A N 0.913 123.812 122.820 0.133 0.000 2.359 97 A HA 0.631 4.951 4.320 -0.000 0.000 0.303 97 A C -0.789 176.873 177.584 0.130 0.000 1.066 97 A CA -0.448 51.684 52.037 0.160 0.000 0.730 97 A CB 1.177 20.234 19.000 0.095 0.000 1.211 97 A HN 1.388 nan 8.150 nan 0.000 0.439 98 V N 2.617 122.637 119.914 0.177 0.000 2.370 98 V HA 0.223 4.343 4.120 -0.000 0.000 0.257 98 V C 1.059 177.201 176.094 0.080 0.000 1.064 98 V CA 0.306 62.682 62.300 0.126 0.000 0.975 98 V CB 0.602 32.528 31.823 0.172 0.000 1.067 98 V HN 0.887 nan 8.190 nan 0.000 0.485 99 T N 4.256 118.842 114.554 0.053 0.000 3.176 99 T HA 0.283 4.633 4.350 -0.000 0.000 0.301 99 T C -0.318 174.401 174.700 0.031 0.000 1.115 99 T CA -0.150 61.973 62.100 0.039 0.000 1.027 99 T CB -1.286 67.599 68.868 0.029 0.000 1.063 99 T HN 0.948 nan 8.240 nan 0.000 0.669 100 D N 2.140 122.560 120.400 0.033 0.000 4.847 100 D HA -0.051 4.589 4.640 -0.000 0.000 0.237 100 D C 0.520 176.837 176.300 0.028 0.000 1.164 100 D CA 0.691 54.707 54.000 0.027 0.000 1.196 100 D CB -0.841 39.970 40.800 0.019 0.000 0.717 100 D HN 0.780 nan 8.370 nan 0.000 0.348 101 A N 2.105 124.944 122.820 0.033 0.000 2.291 101 A HA 0.755 5.075 4.320 -0.000 0.000 0.268 101 A C 1.140 178.737 177.584 0.022 0.000 1.579 101 A CA 0.626 52.684 52.037 0.034 0.000 0.854 101 A CB 0.045 19.068 19.000 0.039 0.000 1.370 101 A HN 1.519 nan 8.150 nan 0.000 0.576 102 G N -3.145 105.668 108.800 0.020 0.000 2.169 102 G HA2 0.489 4.449 3.960 -0.000 0.000 0.286 102 G HA3 0.489 4.449 3.960 -0.000 0.000 0.286 102 G C -0.402 174.506 174.900 0.013 0.000 1.742 102 G CA 0.372 45.480 45.100 0.014 0.000 0.904 102 G HN 1.083 nan 8.290 nan 0.000 0.735 103 E N -1.113 119.094 120.200 0.011 0.000 3.170 103 E HA -0.246 4.104 4.350 -0.000 0.000 0.284 103 E C 1.208 177.816 176.600 0.014 0.000 0.967 103 E CA 2.389 58.795 56.400 0.010 0.000 0.919 103 E CB -1.186 28.519 29.700 0.008 0.000 1.469 103 E HN 1.891 nan 8.360 nan 0.000 0.444 104 A N -1.134 121.697 122.820 0.018 0.000 2.736 104 A HA 0.131 4.451 4.320 -0.000 0.000 0.222 104 A C 1.122 178.721 177.584 0.025 0.000 1.267 104 A CA 0.224 52.276 52.037 0.024 0.000 1.026 104 A CB 0.524 19.545 19.000 0.034 0.000 1.281 104 A HN 0.124 nan 8.150 nan 0.000 0.577 105 D N 1.069 121.481 120.400 0.020 0.000 2.239 105 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 105 D C 2.002 178.309 176.300 0.011 0.000 0.993 105 D CA 1.563 55.573 54.000 0.016 0.000 0.874 105 D CB 0.060 40.867 40.800 0.012 0.000 0.922 105 D HN 0.566 nan 8.370 nan 0.000 0.464 106 A N 1.268 124.095 122.820 0.010 0.000 1.840 106 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 106 A C 1.893 179.481 177.584 0.007 0.000 1.198 106 A CA 1.484 53.525 52.037 0.006 0.000 0.608 106 A CB -0.313 18.691 19.000 0.006 0.000 0.839 106 A HN 0.050 nan 8.150 nan 0.000 0.443 107 D N 0.180 120.589 120.400 0.014 0.000 2.104 107 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 107 D C 2.111 178.421 176.300 0.017 0.000 0.994 107 D CA 1.655 55.666 54.000 0.018 0.000 0.830 107 D CB -0.766 40.053 40.800 0.031 0.000 0.959 107 D HN 0.208 nan 8.370 nan 0.000 0.452 108 V N 1.197 121.126 119.914 0.024 0.000 2.282 108 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 108 V C 2.513 178.600 176.094 -0.011 0.000 1.057 108 V CA 2.051 64.362 62.300 0.018 0.000 1.032 108 V CB -0.596 31.245 31.823 0.031 0.000 0.645 108 V HN 0.204 nan 8.190 nan 0.000 0.447 109 E N -0.127 120.068 120.200 -0.010 0.000 2.110 109 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 109 E C 1.922 178.504 176.600 -0.030 0.000 0.988 109 E CA 1.480 57.867 56.400 -0.021 0.000 0.804 109 E CB -0.077 29.614 29.700 -0.015 0.000 0.745 109 E HN 0.652 nan 8.360 nan 0.000 0.458 110 D N 0.405 120.792 120.400 -0.022 0.000 2.084 110 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 110 D C 2.126 178.403 176.300 -0.038 0.000 0.990 110 D CA 1.206 55.191 54.000 -0.025 0.000 0.826 110 D CB -0.247 40.545 40.800 -0.012 0.000 0.971 110 D HN 0.321 nan 8.370 nan 0.000 0.453 111 I N 1.638 122.187 120.570 -0.035 0.000 2.208 111 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 111 I C 2.645 178.706 176.117 -0.093 0.000 1.097 111 I CA 1.131 62.400 61.300 -0.053 0.000 1.363 111 I CB -0.308 37.664 38.000 -0.046 0.000 1.051 111 I HN -0.084 nan 8.210 nan 0.000 0.413 112 A N 0.605 123.367 122.820 -0.096 0.000 1.902 112 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 112 A C 1.950 179.460 177.584 -0.122 0.000 1.181 112 A CA 2.110 54.074 52.037 -0.122 0.000 0.623 112 A CB -0.557 18.386 19.000 -0.095 0.000 0.818 112 A HN 0.365 nan 8.150 nan 0.000 0.443 113 D N -0.294 120.052 120.400 -0.090 0.000 2.149 113 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 113 D C 1.904 178.146 176.300 -0.096 0.000 0.972 113 D CA 1.179 55.128 54.000 -0.085 0.000 0.835 113 D CB -0.248 40.516 40.800 -0.060 0.000 0.966 113 D HN 0.496 nan 8.370 nan 0.000 0.476 114 K N 0.429 120.776 120.400 -0.089 0.000 2.057 114 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 114 K C 2.190 178.713 176.600 -0.128 0.000 1.050 114 K CA 0.572 56.808 56.287 -0.086 0.000 0.935 114 K CB -0.029 32.435 32.500 -0.059 0.000 0.715 114 K HN -0.019 nan 8.250 nan 0.000 0.439 115 V N 2.063 121.878 119.914 -0.166 0.000 2.295 115 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 115 V C 2.141 178.025 176.094 -0.350 0.000 1.049 115 V CA 1.669 63.810 62.300 -0.264 0.000 1.024 115 V CB -0.405 31.247 31.823 -0.285 0.000 0.648 115 V HN 0.293 nan 8.190 nan 0.000 0.447 116 E N 0.214 120.249 120.200 -0.275 0.000 2.171 116 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 116 E C 2.152 178.621 176.600 -0.219 0.000 0.997 116 E CA 1.529 57.779 56.400 -0.251 0.000 0.810 116 E CB -0.166 29.429 29.700 -0.174 0.000 0.738 116 E HN 0.736 nan 8.360 nan 0.000 0.467 117 E N 0.260 120.351 120.200 -0.181 0.000 2.112 117 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 117 E C 1.702 178.204 176.600 -0.164 0.000 0.979 117 E CA 0.158 56.474 56.400 -0.140 0.000 0.814 117 E CB -0.029 29.610 29.700 -0.101 0.000 0.762 117 E HN 0.016 nan 8.360 nan 0.000 0.460 118 L N 0.971 122.063 121.223 -0.218 0.000 2.711 118 L HA 0.076 4.416 4.340 -0.000 0.000 0.242 118 L C 0.494 177.139 176.870 -0.374 0.000 1.153 118 L CA 0.827 55.526 54.840 -0.236 0.000 0.898 118 L CB -1.092 40.837 42.059 -0.217 0.000 1.044 118 L HN 0.095 nan 8.230 nan 0.000 0.437 119 R N 0.000 120.286 120.500 -0.356 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 119 R CA 0.000 55.896 56.100 -0.341 0.000 0.921 119 R CB 0.000 30.169 30.300 -0.219 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535