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 3g4s_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 0.000 177.006 177.300 -0.489 0.000 1.155 1 P CA 0.000 62.744 63.100 -0.593 0.000 0.800 1 P CB 0.000 31.508 31.700 -0.320 0.000 0.726 2 V N -1.427 118.210 119.914 -0.461 0.000 3.125 2 V HA 0.034 4.154 4.120 -0.000 0.000 0.249 2 V C 1.956 177.971 176.094 -0.132 0.000 1.113 2 V CA 1.207 63.383 62.300 -0.206 0.000 1.106 2 V CB -1.157 30.629 31.823 -0.062 0.000 0.768 2 V HN 0.274 nan 8.190 nan 0.000 0.468 3 Y N 0.737 121.000 120.300 -0.062 0.000 2.529 3 Y HA 0.603 5.153 4.550 0.000 0.000 0.290 3 Y C 0.701 176.575 175.900 -0.043 0.000 1.177 3 Y CA -0.763 57.328 58.100 -0.015 0.000 1.305 3 Y CB -1.168 37.308 38.460 0.027 0.000 1.047 3 Y HN 0.066 nan 8.280 nan 0.000 0.522 4 V N 2.740 122.418 119.914 -0.395 0.000 2.406 4 V HA 0.104 4.224 4.120 -0.000 0.000 0.272 4 V C 0.084 175.971 176.094 -0.344 0.000 1.043 4 V CA -0.465 61.411 62.300 -0.706 0.000 0.915 4 V CB 1.423 32.607 31.823 -1.065 0.000 0.988 4 V HN 0.332 nan 8.190 nan 0.000 0.466 5 D N 3.371 123.634 120.400 -0.228 0.000 2.449 5 D HA 0.193 4.833 4.640 -0.000 0.000 0.210 5 D C -0.131 176.266 176.300 0.161 0.000 1.094 5 D CA 0.760 54.785 54.000 0.041 0.000 0.846 5 D CB 0.974 41.938 40.800 0.274 0.000 1.003 5 D HN 0.565 nan 8.370 nan 0.000 0.504 6 F N -0.028 119.953 119.950 0.052 0.000 2.608 6 F HA 0.449 4.976 4.527 -0.000 0.000 0.309 6 F C -1.028 174.780 175.800 0.012 0.000 1.103 6 F CA -1.533 56.492 58.000 0.041 0.000 0.954 6 F CB 1.140 40.185 39.000 0.076 0.000 1.267 6 F HN -0.403 nan 8.300 nan 0.000 0.444 7 D N 2.034 122.543 120.400 0.180 0.000 2.280 7 D HA 0.493 5.133 4.640 -0.000 0.000 0.243 7 D C -1.030 175.390 176.300 0.200 0.000 1.129 7 D CA -0.297 53.762 54.000 0.097 0.000 0.848 7 D CB 1.701 42.521 40.800 0.033 0.000 1.107 7 D HN 0.545 nan 8.370 nan 0.000 0.471 8 V N 6.174 126.217 119.914 0.215 0.000 2.385 8 V HA 0.311 4.431 4.120 -0.000 0.000 0.269 8 V C -1.806 174.361 176.094 0.122 0.000 1.043 8 V CA -1.522 60.905 62.300 0.211 0.000 0.906 8 V CB 0.954 32.935 31.823 0.264 0.000 0.995 8 V HN 0.660 nan 8.190 nan 0.000 0.467 9 P HA 0.108 nan 4.420 nan 0.000 0.268 9 P C 0.720 178.057 177.300 0.062 0.000 1.208 9 P CA 0.050 63.187 63.100 0.061 0.000 0.777 9 P CB 0.766 32.492 31.700 0.044 0.000 0.875 10 A N 2.408 125.259 122.820 0.051 0.000 1.978 10 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 10 A C 1.707 179.319 177.584 0.048 0.000 1.170 10 A CA 1.744 53.811 52.037 0.050 0.000 0.636 10 A CB -1.049 17.975 19.000 0.039 0.000 0.810 10 A HN 0.544 nan 8.150 nan 0.000 0.448 11 D N -0.434 119.989 120.400 0.039 0.000 2.144 11 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 11 D C 1.871 178.193 176.300 0.037 0.000 0.978 11 D CA 1.047 55.067 54.000 0.033 0.000 0.833 11 D CB -0.105 40.709 40.800 0.024 0.000 0.961 11 D HN 0.463 nan 8.370 nan 0.000 0.470 12 L N 0.679 121.927 121.223 0.042 0.000 2.209 12 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 12 L C 2.294 179.203 176.870 0.064 0.000 1.094 12 L CA 0.758 55.623 54.840 0.042 0.000 0.790 12 L CB 0.120 42.200 42.059 0.035 0.000 0.932 12 L HN -0.107 nan 8.230 nan 0.000 0.447 13 E N -0.373 119.876 120.200 0.081 0.000 2.152 13 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 13 E C 1.459 178.125 176.600 0.109 0.000 0.983 13 E CA 0.916 57.383 56.400 0.112 0.000 0.818 13 E CB 0.230 29.998 29.700 0.114 0.000 0.758 13 E HN 0.487 nan 8.360 nan 0.000 0.467 14 D N 0.748 121.195 120.400 0.078 0.000 2.117 14 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 14 D C 1.380 177.719 176.300 0.066 0.000 0.982 14 D CA 0.901 54.940 54.000 0.064 0.000 0.828 14 D CB -0.088 40.740 40.800 0.046 0.000 0.967 14 D HN 0.134 nan 8.370 nan 0.000 0.464 15 D N 0.398 120.836 120.400 0.063 0.000 2.219 15 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 15 D C 1.878 178.232 176.300 0.090 0.000 0.970 15 D CA 0.582 54.617 54.000 0.059 0.000 0.851 15 D CB 0.022 40.846 40.800 0.041 0.000 0.943 15 D HN 0.122 nan 8.370 nan 0.000 0.488 16 A N 0.163 123.062 122.820 0.132 0.000 1.898 16 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 16 A C 2.277 180.062 177.584 0.336 0.000 1.183 16 A CA 0.476 52.660 52.037 0.246 0.000 0.622 16 A CB -0.495 18.658 19.000 0.254 0.000 0.824 16 A HN 0.175 nan 8.150 nan 0.000 0.444 17 L N -0.685 120.658 121.223 0.200 0.000 2.240 17 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 17 L C 2.392 179.265 176.870 0.005 0.000 1.106 17 L CA 0.948 55.823 54.840 0.059 0.000 0.793 17 L CB -0.410 41.673 42.059 0.041 0.000 0.927 17 L HN 0.439 nan 8.230 nan 0.000 0.446 18 E N 0.410 120.632 120.200 0.037 0.000 2.106 18 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 18 E C 2.301 178.910 176.600 0.015 0.000 0.984 18 E CA 1.066 57.475 56.400 0.014 0.000 0.806 18 E CB -0.083 29.631 29.700 0.024 0.000 0.750 18 E HN 0.486 nan 8.360 nan 0.000 0.458 19 A N 0.745 123.599 122.820 0.056 0.000 2.014 19 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 19 A C 2.043 179.656 177.584 0.048 0.000 1.163 19 A CA 0.723 52.802 52.037 0.070 0.000 0.652 19 A CB -0.192 18.883 19.000 0.124 0.000 0.808 19 A HN 0.186 nan 8.150 nan 0.000 0.449 20 L N -0.311 120.910 121.223 -0.004 0.000 2.209 20 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 20 L C 2.003 178.799 176.870 -0.123 0.000 1.094 20 L CA 1.724 56.482 54.840 -0.137 0.000 0.790 20 L CB -0.454 41.332 42.059 -0.456 0.000 0.932 20 L HN 0.449 nan 8.230 nan 0.000 0.447 21 E N -0.877 119.262 120.200 -0.102 0.000 2.204 21 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 21 E C 1.995 178.553 176.600 -0.070 0.000 0.989 21 E CA 1.490 57.829 56.400 -0.102 0.000 0.824 21 E CB 0.016 29.656 29.700 -0.099 0.000 0.756 21 E HN 0.547 nan 8.360 nan 0.000 0.477 22 V N -2.894 116.995 119.914 -0.042 0.000 3.506 22 V HA 0.259 4.379 4.120 -0.000 0.000 0.263 22 V C 1.947 178.029 176.094 -0.020 0.000 1.203 22 V CA 0.870 63.154 62.300 -0.026 0.000 1.133 22 V CB 0.310 32.126 31.823 -0.011 0.000 0.802 22 V HN 0.122 nan 8.190 nan 0.000 0.459 23 A N 2.264 125.070 122.820 -0.023 0.000 2.066 23 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 23 A C 2.331 179.902 177.584 -0.022 0.000 1.157 23 A CA 1.443 53.473 52.037 -0.013 0.000 0.670 23 A CB -0.349 18.650 19.000 -0.002 0.000 0.804 23 A HN 0.782 nan 8.150 nan 0.000 0.453 24 R N -1.007 119.470 120.500 -0.038 0.000 2.254 24 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 24 R C 0.100 176.383 176.300 -0.028 0.000 0.957 24 R CA 0.963 57.041 56.100 -0.036 0.000 1.024 24 R CB -0.174 30.095 30.300 -0.052 0.000 0.952 24 R HN 0.169 nan 8.270 nan 0.000 0.484 25 D N 0.268 120.651 120.400 -0.027 0.000 2.340 25 D HA 0.093 4.733 4.640 -0.000 0.000 0.217 25 D C 0.301 176.593 176.300 -0.013 0.000 1.081 25 D CA 0.480 54.467 54.000 -0.021 0.000 0.842 25 D CB 1.045 41.830 40.800 -0.025 0.000 0.934 25 D HN 0.262 nan 8.370 nan 0.000 0.511 26 T N -1.734 112.813 114.554 -0.011 0.000 3.431 26 T HA 0.267 4.617 4.350 -0.000 0.000 0.207 26 T C 1.213 175.911 174.700 -0.003 0.000 0.979 26 T CA 0.288 62.385 62.100 -0.005 0.000 1.141 26 T CB 0.067 68.934 68.868 -0.002 0.000 1.278 26 T HN 0.100 nan 8.240 nan 0.000 0.334 27 G N 1.245 110.045 108.800 -0.001 0.000 3.329 27 G HA2 0.672 4.632 3.960 -0.000 0.000 0.180 27 G HA3 0.672 4.632 3.960 -0.000 0.000 0.180 27 G C -0.629 174.271 174.900 -0.001 0.000 1.640 27 G CA 0.159 45.260 45.100 0.001 0.000 1.018 27 G HN 0.777 nan 8.290 nan 0.000 0.581 28 A N -1.344 121.478 122.820 0.003 0.000 2.498 28 A HA 0.744 5.064 4.320 -0.000 0.000 0.298 28 A C -0.576 177.011 177.584 0.004 0.000 1.075 28 A CA -0.161 51.876 52.037 0.001 0.000 0.714 28 A CB 1.676 20.678 19.000 0.003 0.000 1.299 28 A HN 1.698 nan 8.150 nan 0.000 0.407 29 V N -1.636 118.276 119.914 -0.003 0.000 3.126 29 V HA 0.824 4.944 4.120 -0.000 0.000 0.314 29 V C -0.982 175.112 176.094 -0.000 0.000 1.138 29 V CA -1.178 61.119 62.300 -0.004 0.000 1.034 29 V CB 2.043 33.845 31.823 -0.034 0.000 1.075 29 V HN 0.666 nan 8.190 nan 0.000 0.442 30 K N 1.618 122.021 120.400 0.005 0.000 2.483 30 K HA 0.508 4.828 4.320 -0.000 0.000 0.256 30 K C -1.193 175.408 176.600 0.001 0.000 0.961 30 K CA -0.348 55.945 56.287 0.009 0.000 0.873 30 K CB 1.796 34.309 32.500 0.022 0.000 1.107 30 K HN 0.835 nan 8.250 nan 0.000 0.432 31 K N 0.990 121.387 120.400 -0.005 0.000 2.316 31 K HA 0.663 4.983 4.320 -0.000 0.000 0.267 31 K C 0.038 176.639 176.600 0.002 0.000 1.025 31 K CA -0.843 55.439 56.287 -0.009 0.000 0.896 31 K CB 1.437 33.928 32.500 -0.015 0.000 1.124 31 K HN 0.713 nan 8.250 nan 0.000 0.451 32 G N 1.375 110.179 108.800 0.007 0.000 3.014 32 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.683 32 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.683 32 G C 0.403 175.312 174.900 0.016 0.000 1.271 32 G CA -0.775 44.331 45.100 0.011 0.000 0.843 32 G HN 0.393 nan 8.290 nan 0.000 0.612 33 T N 1.588 116.152 114.554 0.017 0.000 2.778 33 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 33 T C 2.261 176.984 174.700 0.038 0.000 1.050 33 T CA 1.963 64.076 62.100 0.021 0.000 1.137 33 T CB -0.164 68.719 68.868 0.024 0.000 0.860 33 T HN 0.589 nan 8.240 nan 0.000 0.468 34 N N 1.000 119.719 118.700 0.031 0.000 2.084 34 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 34 N C 1.840 177.365 175.510 0.025 0.000 1.030 34 N CA 1.317 54.383 53.050 0.028 0.000 0.849 34 N CB -0.146 38.350 38.487 0.016 0.000 1.012 34 N HN 0.503 nan 8.380 nan 0.000 0.423 35 E N -1.230 118.982 120.200 0.019 0.000 2.208 35 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 35 E C 1.376 177.989 176.600 0.021 0.000 0.988 35 E CA 1.000 57.410 56.400 0.017 0.000 0.828 35 E CB 0.010 29.717 29.700 0.013 0.000 0.763 35 E HN 0.377 nan 8.360 nan 0.000 0.478 36 T N 0.252 114.820 114.554 0.023 0.000 2.904 36 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 36 T C 1.929 176.640 174.700 0.018 0.000 1.059 36 T CA 1.283 63.396 62.100 0.022 0.000 1.137 36 T CB -0.112 68.768 68.868 0.019 0.000 0.879 36 T HN 0.148 nan 8.240 nan 0.000 0.467 37 T N 1.950 116.525 114.554 0.034 0.000 2.821 37 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 37 T C 1.947 176.669 174.700 0.037 0.000 1.046 37 T CA 0.907 63.041 62.100 0.057 0.000 1.139 37 T CB -0.098 68.850 68.868 0.133 0.000 0.871 37 T HN 0.399 nan 8.240 nan 0.000 0.454 38 K N 1.045 121.462 120.400 0.028 0.000 2.211 38 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 38 K C 2.682 179.291 176.600 0.016 0.000 1.050 38 K CA 0.775 57.073 56.287 0.018 0.000 0.945 38 K CB -0.144 32.364 32.500 0.013 0.000 0.732 38 K HN 0.137 nan 8.250 nan 0.000 0.451 39 S N 1.252 116.963 115.700 0.018 0.000 2.355 39 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 39 S C 1.896 176.506 174.600 0.015 0.000 1.031 39 S CA 0.928 59.138 58.200 0.018 0.000 0.993 39 S CB -0.136 63.077 63.200 0.023 0.000 0.859 39 S HN 0.186 nan 8.310 nan 0.000 0.453 40 I N 1.209 121.787 120.570 0.013 0.000 2.286 40 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 40 I C 2.476 178.599 176.117 0.009 0.000 1.115 40 I CA 1.390 62.695 61.300 0.008 0.000 1.392 40 I CB -0.425 37.572 38.000 -0.006 0.000 1.065 40 I HN 0.393 nan 8.210 nan 0.000 0.418 41 E N 0.684 120.892 120.200 0.012 0.000 2.107 41 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 41 E C 2.233 178.838 176.600 0.008 0.000 0.982 41 E CA 0.792 57.198 56.400 0.010 0.000 0.809 41 E CB -0.008 29.699 29.700 0.011 0.000 0.756 41 E HN 0.428 nan 8.360 nan 0.000 0.459 42 R N -0.692 119.813 120.500 0.009 0.000 2.275 42 R HA 0.044 4.384 4.340 -0.000 0.000 0.199 42 R C 1.422 177.727 176.300 0.009 0.000 0.989 42 R CA 0.600 56.705 56.100 0.008 0.000 1.016 42 R CB 0.363 30.668 30.300 0.008 0.000 0.918 42 R HN 0.300 nan 8.270 nan 0.000 0.473 43 G N 0.340 109.146 108.800 0.010 0.000 2.253 43 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.251 43 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.251 43 G C 0.960 175.867 174.900 0.012 0.000 0.998 43 G CA 0.600 45.706 45.100 0.011 0.000 0.621 43 G HN 0.439 nan 8.290 nan 0.000 0.524 44 S N 0.058 115.765 115.700 0.013 0.000 2.584 44 S HA 0.493 4.963 4.470 -0.000 0.000 0.240 44 S C 1.165 175.777 174.600 0.020 0.000 0.975 44 S CA 1.350 59.559 58.200 0.015 0.000 0.949 44 S CB -0.039 63.169 63.200 0.014 0.000 0.761 44 S HN 1.944 nan 8.310 nan 0.000 0.536 45 A N 0.581 123.414 122.820 0.022 0.000 2.301 45 A HA 0.634 4.954 4.320 -0.000 0.000 0.298 45 A C 0.801 178.401 177.584 0.027 0.000 1.185 45 A CA -0.619 51.435 52.037 0.029 0.000 0.830 45 A CB 0.713 19.731 19.000 0.029 0.000 1.112 45 A HN 0.287 nan 8.150 nan 0.000 0.508 46 E N 1.114 121.334 120.200 0.034 0.000 2.110 46 E HA 0.246 4.596 4.350 -0.000 0.000 0.193 46 E C -0.301 176.310 176.600 0.017 0.000 0.950 46 E CA 0.599 57.014 56.400 0.025 0.000 0.840 46 E CB 0.194 29.912 29.700 0.030 0.000 0.809 46 E HN 0.572 nan 8.360 nan 0.000 0.465 47 L N 0.747 121.990 121.223 0.033 0.000 2.438 47 L HA 0.441 4.781 4.340 -0.000 0.000 0.270 47 L C -1.384 175.506 176.870 0.033 0.000 0.972 47 L CA -1.166 53.666 54.840 -0.014 0.000 0.831 47 L CB 1.890 43.915 42.059 -0.057 0.000 1.273 47 L HN -0.049 nan 8.230 nan 0.000 0.405 48 V N 1.141 121.042 119.914 -0.021 0.000 2.483 48 V HA 0.667 4.787 4.120 -0.000 0.000 0.295 48 V C -0.515 175.546 176.094 -0.054 0.000 1.035 48 V CA -0.507 61.827 62.300 0.055 0.000 0.896 48 V CB 1.354 33.199 31.823 0.036 0.000 0.986 48 V HN 0.579 nan 8.190 nan 0.000 0.447 49 F N 2.570 122.521 119.950 0.001 0.000 2.470 49 F HA 0.836 5.363 4.527 -0.000 0.000 0.329 49 F C 0.181 175.976 175.800 -0.008 0.000 1.072 49 F CA -0.759 57.244 58.000 0.005 0.000 0.989 49 F CB 2.205 41.217 39.000 0.020 0.000 1.193 49 F HN 0.409 nan 8.300 nan 0.000 0.481 50 V N 1.836 121.864 119.914 0.191 0.000 2.733 50 V HA 0.699 4.819 4.120 -0.000 0.000 0.306 50 V C -0.535 175.736 176.094 0.295 0.000 1.084 50 V CA -1.092 61.303 62.300 0.157 0.000 0.905 50 V CB 1.775 33.636 31.823 0.063 0.000 1.010 50 V HN 0.946 nan 8.190 nan 0.000 0.424 51 A N 2.885 125.850 122.820 0.241 0.000 2.316 51 A HA 0.625 4.945 4.320 -0.000 0.000 0.284 51 A C 0.598 178.383 177.584 0.336 0.000 1.115 51 A CA -0.241 51.945 52.037 0.249 0.000 0.812 51 A CB 0.497 19.593 19.000 0.161 0.000 1.064 51 A HN 0.939 nan 8.150 nan 0.000 0.489 52 E N 0.162 120.514 120.200 0.253 0.000 2.472 52 E HA -0.044 4.306 4.350 -0.000 0.000 0.196 52 E C -0.331 176.324 176.600 0.091 0.000 1.033 52 E CA 0.426 56.920 56.400 0.157 0.000 0.886 52 E CB 0.299 29.998 29.700 -0.001 0.000 0.944 52 E HN 0.804 nan 8.360 nan 0.000 0.492 53 D N 0.640 121.106 120.400 0.110 0.000 2.738 53 D HA 0.019 4.659 4.640 -0.000 0.000 0.246 53 D C -0.134 176.222 176.300 0.095 0.000 1.270 53 D CA -0.260 53.784 54.000 0.073 0.000 0.833 53 D CB 0.032 40.862 40.800 0.049 0.000 1.040 53 D HN -0.188 nan 8.370 nan 0.000 0.487 54 V N 0.868 120.874 119.914 0.154 0.000 2.432 54 V HA 0.248 4.368 4.120 -0.000 0.000 0.271 54 V C 0.233 176.402 176.094 0.125 0.000 1.046 54 V CA -0.304 62.078 62.300 0.137 0.000 0.945 54 V CB 1.156 33.066 31.823 0.145 0.000 0.992 54 V HN 0.216 nan 8.190 nan 0.000 0.471 55 Q N 5.961 125.808 119.800 0.079 0.000 2.303 55 Q HA 0.420 4.760 4.340 -0.000 0.000 0.267 55 Q C -2.455 173.574 176.000 0.048 0.000 1.011 55 Q CA -1.364 54.476 55.803 0.061 0.000 0.740 55 Q CB 2.637 31.400 28.738 0.041 0.000 1.250 55 Q HN 0.714 nan 8.270 nan 0.000 0.458 56 P HA 0.191 nan 4.420 nan 0.000 0.275 56 P C -0.020 177.332 177.300 0.087 0.000 1.228 56 P CA -0.093 63.041 63.100 0.058 0.000 0.786 56 P CB 1.167 32.893 31.700 0.042 0.000 0.927 57 E N 0.756 121.029 120.200 0.121 0.000 2.274 57 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 57 E C 1.397 178.065 176.600 0.112 0.000 0.996 57 E CA 0.844 57.368 56.400 0.205 0.000 0.840 57 E CB 0.047 29.918 29.700 0.285 0.000 0.772 57 E HN 0.578 nan 8.360 nan 0.000 0.491 58 E N 0.819 121.066 120.200 0.079 0.000 2.171 58 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 58 E C 1.796 178.432 176.600 0.059 0.000 0.997 58 E CA 0.894 57.330 56.400 0.059 0.000 0.810 58 E CB -0.134 29.591 29.700 0.040 0.000 0.738 58 E HN 0.332 nan 8.360 nan 0.000 0.467 59 I N -0.193 120.403 120.570 0.043 0.000 2.614 59 I HA -0.189 3.981 4.170 -0.000 0.000 0.258 59 I C 1.640 177.784 176.117 0.044 0.000 1.189 59 I CA 0.584 61.916 61.300 0.055 0.000 1.462 59 I CB 0.118 38.136 38.000 0.030 0.000 1.092 59 I HN 0.020 nan 8.210 nan 0.000 0.442 60 V N -0.726 119.117 119.914 -0.118 0.000 3.151 60 V HA 0.001 4.121 4.120 -0.000 0.000 0.241 60 V C 2.162 177.972 176.094 -0.474 0.000 1.173 60 V CA 0.324 62.379 62.300 -0.407 0.000 1.154 60 V CB 0.109 31.521 31.823 -0.684 0.000 0.898 60 V HN 0.232 nan 8.190 nan 0.000 0.473 61 M N 1.193 120.638 119.600 -0.258 0.000 2.252 61 M HA -0.357 4.123 4.480 -0.000 0.000 0.246 61 M C 2.209 178.477 176.300 -0.054 0.000 1.064 61 M CA 2.804 58.062 55.300 -0.070 0.000 1.053 61 M CB -0.962 31.684 32.600 0.076 0.000 1.341 61 M HN 0.701 nan 8.290 nan 0.000 0.404 62 H N -0.329 118.666 119.070 -0.124 0.000 2.428 62 H HA -0.025 4.531 4.556 0.000 0.000 0.296 62 H C 1.882 177.113 175.328 -0.162 0.000 1.062 62 H CA 1.188 57.169 56.048 -0.111 0.000 1.350 62 H CB -0.777 28.933 29.762 -0.086 0.000 1.403 62 H HN 0.366 nan 8.280 nan 0.000 0.533 63 I N 1.988 122.155 120.570 -0.671 0.000 2.145 63 I HA -0.168 4.002 4.170 -0.000 0.000 0.244 63 I C -0.403 175.358 176.117 -0.593 0.000 1.075 63 I CA 1.104 62.057 61.300 -0.578 0.000 1.332 63 I CB -2.284 35.366 38.000 -0.582 0.000 1.033 63 I HN 0.260 nan 8.210 nan 0.000 0.410 64 P HA -0.143 nan 4.420 nan 0.000 0.217 64 P C 1.722 178.762 177.300 -0.433 0.000 1.150 64 P CA 1.344 63.946 63.100 -0.830 0.000 0.832 64 P CB 0.057 31.578 31.700 -0.299 0.000 0.787 65 E N -1.208 118.872 120.200 -0.200 0.000 2.250 65 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 65 E C 1.761 178.318 176.600 -0.071 0.000 0.986 65 E CA 0.155 56.510 56.400 -0.075 0.000 0.849 65 E CB -0.303 29.389 29.700 -0.013 0.000 0.797 65 E HN 0.020 nan 8.360 nan 0.000 0.482 66 L N 0.489 121.649 121.223 -0.105 0.000 2.044 66 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 66 L C 2.192 179.021 176.870 -0.069 0.000 1.075 66 L CA 1.820 56.624 54.840 -0.060 0.000 0.747 66 L CB -0.352 41.690 42.059 -0.029 0.000 0.903 66 L HN 0.106 nan 8.230 nan 0.000 0.435 67 A N -1.246 121.489 122.820 -0.143 0.000 2.067 67 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 67 A C 1.849 179.450 177.584 0.029 0.000 1.158 67 A CA 1.774 53.768 52.037 -0.072 0.000 0.661 67 A CB -0.594 18.323 19.000 -0.137 0.000 0.801 67 A HN 0.482 nan 8.150 nan 0.000 0.452 68 D N -0.225 120.186 120.400 0.019 0.000 2.213 68 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 68 D C 1.893 178.224 176.300 0.052 0.000 0.961 68 D CA 1.317 55.370 54.000 0.088 0.000 0.853 68 D CB -0.146 40.721 40.800 0.112 0.000 0.967 68 D HN 0.832 nan 8.370 nan 0.000 0.496 69 E N -0.412 119.804 120.200 0.025 0.000 2.479 69 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 69 E C 0.979 177.589 176.600 0.017 0.000 1.049 69 E CA 0.277 56.689 56.400 0.021 0.000 0.870 69 E CB 0.279 29.988 29.700 0.015 0.000 0.944 69 E HN -0.074 nan 8.360 nan 0.000 0.492 70 K N -0.079 120.332 120.400 0.019 0.000 2.483 70 K HA 0.142 4.462 4.320 -0.000 0.000 0.206 70 K C 0.952 177.565 176.600 0.023 0.000 1.086 70 K CA 0.410 56.706 56.287 0.016 0.000 1.052 70 K CB 1.245 33.751 32.500 0.010 0.000 0.904 70 K HN 0.299 nan 8.250 nan 0.000 0.557 71 G N 1.433 110.253 108.800 0.034 0.000 2.270 71 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.268 71 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.268 71 G C 0.370 175.295 174.900 0.043 0.000 0.982 71 G CA 0.685 45.807 45.100 0.037 0.000 0.628 71 G HN 0.146 nan 8.290 nan 0.000 0.544 72 V N 2.888 122.828 119.914 0.045 0.000 2.458 72 V HA 0.264 4.384 4.120 -0.000 0.000 0.287 72 V C -1.255 174.892 176.094 0.089 0.000 1.009 72 V CA -0.618 61.709 62.300 0.046 0.000 1.091 72 V CB 0.826 32.668 31.823 0.031 0.000 0.960 72 V HN 0.158 nan 8.190 nan 0.000 0.476 73 P HA 0.211 nan 4.420 nan 0.000 0.268 73 P C -0.699 176.634 177.300 0.056 0.000 1.204 73 P CA 0.131 63.246 63.100 0.024 0.000 0.768 73 P CB 0.276 31.939 31.700 -0.063 0.000 0.842 74 F N 2.525 122.387 119.950 -0.147 0.000 2.579 74 F HA 0.852 5.379 4.527 0.000 0.000 0.324 74 F C -0.926 174.707 175.800 -0.278 0.000 1.058 74 F CA -1.422 56.435 58.000 -0.238 0.000 0.944 74 F CB 1.455 40.300 39.000 -0.257 0.000 1.245 74 F HN 0.166 nan 8.300 nan 0.000 0.477 75 I N 1.892 122.278 120.570 -0.308 0.000 2.802 75 I HA 0.509 4.679 4.170 -0.000 0.000 0.298 75 I C -1.834 174.113 176.117 -0.284 0.000 1.176 75 I CA -0.877 60.215 61.300 -0.347 0.000 1.025 75 I CB 2.123 39.880 38.000 -0.405 0.000 1.243 75 I HN 0.694 nan 8.210 nan 0.000 0.424 76 F N 5.907 125.908 119.950 0.085 0.000 2.404 76 F HA 0.586 5.113 4.527 -0.000 0.000 0.339 76 F C -0.169 175.704 175.800 0.122 0.000 1.105 76 F CA -0.680 57.382 58.000 0.102 0.000 1.087 76 F CB 1.761 40.774 39.000 0.021 0.000 1.143 76 F HN 0.013 nan 8.300 nan 0.000 0.491 77 V N 3.504 123.640 119.914 0.369 0.000 2.555 77 V HA 0.223 4.343 4.120 -0.000 0.000 0.302 77 V C 0.515 176.734 176.094 0.209 0.000 1.038 77 V CA -0.812 61.649 62.300 0.268 0.000 0.887 77 V CB 1.626 33.608 31.823 0.265 0.000 0.991 77 V HN 0.722 nan 8.190 nan 0.000 0.434 78 E N 1.901 122.187 120.200 0.143 0.000 2.015 78 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 78 E C 0.408 177.059 176.600 0.085 0.000 0.991 78 E CA 1.084 57.538 56.400 0.090 0.000 0.802 78 E CB 0.196 29.932 29.700 0.060 0.000 0.759 78 E HN 0.710 nan 8.360 nan 0.000 0.447 79 Q N 0.489 120.339 119.800 0.084 0.000 2.245 79 Q HA 0.208 4.548 4.340 -0.000 0.000 0.256 79 Q C 0.863 176.911 176.000 0.079 0.000 0.942 79 Q CA -0.236 55.609 55.803 0.071 0.000 0.896 79 Q CB 1.882 30.652 28.738 0.053 0.000 1.272 79 Q HN 0.113 nan 8.270 nan 0.000 0.442 80 Q N 1.188 121.029 119.800 0.069 0.000 2.079 80 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 80 Q C 0.329 176.359 176.000 0.049 0.000 0.974 80 Q CA 1.566 57.407 55.803 0.063 0.000 0.840 80 Q CB 0.421 29.191 28.738 0.054 0.000 0.898 80 Q HN 0.626 nan 8.270 nan 0.000 0.430 81 D N -0.157 120.268 120.400 0.042 0.000 2.347 81 D HA -0.061 4.579 4.640 -0.000 0.000 0.213 81 D C 0.768 177.102 176.300 0.056 0.000 0.985 81 D CA 0.513 54.535 54.000 0.037 0.000 0.879 81 D CB 0.045 40.856 40.800 0.018 0.000 0.919 81 D HN 0.212 nan 8.370 nan 0.000 0.526 82 D N -0.025 120.411 120.400 0.060 0.000 2.162 82 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 82 D C 1.832 178.164 176.300 0.052 0.000 0.967 82 D CA 0.244 54.287 54.000 0.072 0.000 0.840 82 D CB 0.095 40.937 40.800 0.068 0.000 0.972 82 D HN 0.076 nan 8.370 nan 0.000 0.482 83 L N -0.068 121.177 121.223 0.037 0.000 2.341 83 L HA 0.222 4.562 4.340 -0.000 0.000 0.214 83 L C 1.974 178.829 176.870 -0.025 0.000 1.115 83 L CA 1.139 55.970 54.840 -0.014 0.000 0.820 83 L CB -0.548 41.526 42.059 0.025 0.000 0.944 83 L HN 0.032 nan 8.230 nan 0.000 0.452 84 G N -1.906 106.908 108.800 0.023 0.000 2.394 84 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.214 84 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.214 84 G C 1.527 176.468 174.900 0.069 0.000 1.176 84 G CA 0.768 45.887 45.100 0.033 0.000 0.786 84 G HN 0.508 nan 8.290 nan 0.000 0.533 85 H N 1.220 120.272 119.070 -0.031 0.000 2.457 85 H HA 0.212 4.768 4.556 -0.000 0.000 0.294 85 H C 2.562 177.863 175.328 -0.046 0.000 1.064 85 H CA 1.138 57.168 56.048 -0.030 0.000 1.330 85 H CB -0.192 29.559 29.762 -0.019 0.000 1.395 85 H HN 0.284 nan 8.280 nan 0.000 0.541 86 A N -0.045 122.728 122.820 -0.078 0.000 2.014 86 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 86 A C 2.433 179.910 177.584 -0.178 0.000 1.163 86 A CA 1.123 53.057 52.037 -0.171 0.000 0.652 86 A CB -0.689 18.208 19.000 -0.171 0.000 0.808 86 A HN 0.491 nan 8.150 nan 0.000 0.449 87 A N -1.730 121.010 122.820 -0.134 0.000 2.123 87 A HA 0.419 4.739 4.320 -0.000 0.000 0.214 87 A C 1.641 179.179 177.584 -0.078 0.000 1.152 87 A CA 1.224 53.191 52.037 -0.117 0.000 0.728 87 A CB -0.584 18.362 19.000 -0.090 0.000 0.814 87 A HN 1.826 nan 8.150 nan 0.000 0.464 88 G N -1.188 107.574 108.800 -0.064 0.000 2.167 88 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.194 88 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.194 88 G C -0.204 174.705 174.900 0.015 0.000 1.027 88 G CA 0.104 45.182 45.100 -0.036 0.000 0.717 88 G HN 0.373 nan 8.290 nan 0.000 0.501 89 L N -0.868 120.381 121.223 0.042 0.000 2.322 89 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 89 L C 1.444 178.358 176.870 0.073 0.000 1.012 89 L CA -0.892 53.975 54.840 0.045 0.000 0.815 89 L CB 1.556 43.630 42.059 0.025 0.000 1.295 89 L HN 0.173 nan 8.230 nan 0.000 0.438 90 E N 0.032 120.256 120.200 0.039 0.000 2.250 90 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 90 E C 0.632 177.235 176.600 0.004 0.000 0.986 90 E CA 0.425 56.836 56.400 0.019 0.000 0.849 90 E CB 0.559 30.264 29.700 0.008 0.000 0.797 90 E HN 0.450 nan 8.360 nan 0.000 0.482 91 V N -0.702 119.219 119.914 0.012 0.000 6.448 91 V HA 0.481 4.601 4.120 -0.000 0.000 0.273 91 V C 0.800 176.903 176.094 0.015 0.000 1.610 91 V CA -0.220 62.085 62.300 0.008 0.000 0.593 91 V CB 0.341 32.169 31.823 0.008 0.000 1.480 91 V HN 0.172 nan 8.190 nan 0.000 0.367 92 G N -0.720 108.090 108.800 0.016 0.000 2.659 92 G HA2 0.561 4.521 3.960 -0.000 0.000 0.296 92 G HA3 0.561 4.521 3.960 -0.000 0.000 0.296 92 G C -1.437 173.476 174.900 0.021 0.000 1.369 92 G CA -0.160 44.953 45.100 0.022 0.000 0.937 92 G HN 0.587 nan 8.290 nan 0.000 0.485 93 S N -0.527 115.187 115.700 0.023 0.000 2.513 93 S HA 0.624 5.094 4.470 -0.000 0.000 0.299 93 S C 1.124 175.746 174.600 0.037 0.000 1.087 93 S CA 0.289 58.503 58.200 0.022 0.000 1.012 93 S CB 1.635 64.840 63.200 0.009 0.000 1.044 93 S HN 1.389 nan 8.310 nan 0.000 0.485 94 A N 3.297 126.137 122.820 0.035 0.000 1.970 94 A HA 0.665 4.985 4.320 -0.000 0.000 0.216 94 A C 0.889 178.499 177.584 0.044 0.000 1.170 94 A CA 0.877 52.939 52.037 0.042 0.000 0.645 94 A CB -0.326 18.689 19.000 0.024 0.000 0.816 94 A HN 1.447 nan 8.150 nan 0.000 0.447 95 A N -1.673 121.168 122.820 0.035 0.000 2.540 95 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 95 A C -0.488 177.129 177.584 0.055 0.000 1.056 95 A CA 0.122 52.188 52.037 0.048 0.000 0.700 95 A CB 0.584 19.576 19.000 -0.013 0.000 1.280 95 A HN 1.439 nan 8.150 nan 0.000 0.398 96 A N 0.531 123.416 122.820 0.109 0.000 2.387 96 A HA 1.064 5.384 4.320 -0.000 0.000 0.303 96 A C -0.131 177.561 177.584 0.181 0.000 1.145 96 A CA -0.166 51.916 52.037 0.074 0.000 0.801 96 A CB 1.573 20.530 19.000 -0.072 0.000 1.342 96 A HN 2.650 nan 8.150 nan 0.000 0.440 97 A N -0.379 122.519 122.820 0.131 0.000 2.572 97 A HA 0.664 4.984 4.320 -0.000 0.000 0.295 97 A C -1.424 176.240 177.584 0.134 0.000 1.072 97 A CA -0.414 51.724 52.037 0.170 0.000 0.691 97 A CB 1.384 20.440 19.000 0.093 0.000 1.291 97 A HN 1.397 nan 8.150 nan 0.000 0.404 98 V N 1.440 121.451 119.914 0.162 0.000 2.334 98 V HA 0.563 4.683 4.120 -0.000 0.000 0.281 98 V C 0.354 176.490 176.094 0.071 0.000 1.016 98 V CA -0.186 62.184 62.300 0.116 0.000 0.832 98 V CB 1.168 33.090 31.823 0.164 0.000 0.999 98 V HN 0.934 nan 8.190 nan 0.000 0.439 99 T N 4.139 118.721 114.554 0.046 0.000 2.832 99 T HA 0.281 4.631 4.350 -0.000 0.000 0.313 99 T C -0.229 174.487 174.700 0.026 0.000 1.035 99 T CA -0.173 61.946 62.100 0.032 0.000 0.950 99 T CB -0.548 68.334 68.868 0.024 0.000 0.984 99 T HN 0.868 nan 8.240 nan 0.000 0.486 100 D N 3.482 123.897 120.400 0.025 0.000 4.044 100 D HA -0.159 4.481 4.640 -0.000 0.000 0.242 100 D C 1.090 177.403 176.300 0.021 0.000 1.076 100 D CA 0.615 54.627 54.000 0.020 0.000 1.171 100 D CB -0.687 40.122 40.800 0.014 0.000 0.866 100 D HN 0.754 nan 8.370 nan 0.000 0.413 101 A N 2.409 125.245 122.820 0.027 0.000 1.885 101 A HA 0.199 4.519 4.320 -0.000 0.000 0.215 101 A C 1.470 179.064 177.584 0.018 0.000 1.255 101 A CA 2.393 54.447 52.037 0.028 0.000 0.692 101 A CB -0.704 18.316 19.000 0.034 0.000 0.842 101 A HN 1.884 nan 8.150 nan 0.000 0.465 102 G N -1.600 107.208 108.800 0.014 0.000 3.391 102 G HA2 0.197 4.157 3.960 -0.000 0.000 0.683 102 G HA3 0.197 4.157 3.960 -0.000 0.000 0.683 102 G C -0.181 174.724 174.900 0.008 0.000 1.071 102 G CA 0.320 45.426 45.100 0.009 0.000 0.904 102 G HN 1.264 nan 8.290 nan 0.000 0.452 103 E N -0.939 119.266 120.200 0.007 0.000 2.360 103 E HA -0.172 4.178 4.350 -0.000 0.000 0.238 103 E C 1.197 177.802 176.600 0.009 0.000 1.186 103 E CA 1.255 57.659 56.400 0.006 0.000 0.719 103 E CB -1.387 28.315 29.700 0.003 0.000 1.236 103 E HN 2.147 nan 8.360 nan 0.000 0.386 104 A N -0.853 121.975 122.820 0.013 0.000 2.679 104 A HA 0.029 4.349 4.320 -0.000 0.000 0.168 104 A C 1.089 178.685 177.584 0.020 0.000 1.561 104 A CA 0.006 52.055 52.037 0.020 0.000 1.139 104 A CB 0.530 19.548 19.000 0.029 0.000 1.395 104 A HN 0.187 nan 8.150 nan 0.000 0.483 105 D N 1.143 121.552 120.400 0.015 0.000 2.311 105 D HA -0.075 4.565 4.640 -0.000 0.000 0.212 105 D C 1.721 178.025 176.300 0.006 0.000 0.972 105 D CA 1.310 55.317 54.000 0.011 0.000 0.887 105 D CB 0.081 40.886 40.800 0.009 0.000 0.915 105 D HN 0.547 nan 8.370 nan 0.000 0.497 106 A N 0.244 123.067 122.820 0.006 0.000 2.218 106 A HA -0.045 4.275 4.320 -0.000 0.000 0.209 106 A C 1.639 179.225 177.584 0.002 0.000 1.168 106 A CA 0.616 52.654 52.037 0.002 0.000 0.804 106 A CB 0.373 19.374 19.000 0.003 0.000 0.834 106 A HN 0.014 nan 8.150 nan 0.000 0.482 107 D N -1.134 119.270 120.400 0.007 0.000 2.514 107 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 107 D C 1.784 178.087 176.300 0.005 0.000 1.036 107 D CA 0.600 54.605 54.000 0.008 0.000 0.911 107 D CB 0.376 41.186 40.800 0.017 0.000 1.145 107 D HN 0.150 nan 8.370 nan 0.000 0.495 108 V N 2.013 121.933 119.914 0.011 0.000 2.490 108 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 108 V C 2.452 178.535 176.094 -0.018 0.000 1.061 108 V CA 1.632 63.934 62.300 0.004 0.000 1.064 108 V CB -0.381 31.454 31.823 0.021 0.000 0.670 108 V HN 0.214 nan 8.190 nan 0.000 0.461 109 E N -0.089 120.103 120.200 -0.014 0.000 2.110 109 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 109 E C 1.746 178.327 176.600 -0.032 0.000 0.988 109 E CA 1.488 57.875 56.400 -0.022 0.000 0.804 109 E CB -0.016 29.675 29.700 -0.014 0.000 0.745 109 E HN 0.624 nan 8.360 nan 0.000 0.458 110 D N 0.101 120.485 120.400 -0.028 0.000 2.183 110 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 110 D C 2.115 178.387 176.300 -0.047 0.000 0.962 110 D CA 0.552 54.532 54.000 -0.033 0.000 0.849 110 D CB 0.059 40.846 40.800 -0.022 0.000 0.978 110 D HN 0.290 nan 8.370 nan 0.000 0.488 111 I N 1.642 122.184 120.570 -0.046 0.000 2.226 111 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 111 I C 2.571 178.625 176.117 -0.104 0.000 1.100 111 I CA 0.946 62.207 61.300 -0.066 0.000 1.374 111 I CB -0.168 37.796 38.000 -0.060 0.000 1.057 111 I HN -0.103 nan 8.210 nan 0.000 0.413 112 A N -0.227 122.533 122.820 -0.100 0.000 2.019 112 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 112 A C 2.011 179.522 177.584 -0.121 0.000 1.164 112 A CA 1.828 53.794 52.037 -0.119 0.000 0.644 112 A CB -0.440 18.508 19.000 -0.086 0.000 0.805 112 A HN 0.372 nan 8.150 nan 0.000 0.449 113 D N -0.837 119.506 120.400 -0.095 0.000 2.271 113 D HA -0.003 4.637 4.640 -0.000 0.000 0.206 113 D C 1.629 177.865 176.300 -0.106 0.000 0.967 113 D CA 0.682 54.627 54.000 -0.091 0.000 0.867 113 D CB -0.019 40.743 40.800 -0.064 0.000 0.960 113 D HN 0.419 nan 8.370 nan 0.000 0.509 114 K N 0.383 120.721 120.400 -0.102 0.000 2.432 114 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 114 K C 1.824 178.333 176.600 -0.152 0.000 1.038 114 K CA 0.151 56.377 56.287 -0.102 0.000 0.986 114 K CB 0.640 33.097 32.500 -0.071 0.000 0.782 114 K HN -0.023 nan 8.250 nan 0.000 0.485 115 V N 1.109 120.899 119.914 -0.207 0.000 2.725 115 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 115 V C 1.890 177.737 176.094 -0.412 0.000 1.058 115 V CA 1.217 63.311 62.300 -0.342 0.000 1.080 115 V CB -0.027 31.577 31.823 -0.364 0.000 0.713 115 V HN 0.221 nan 8.190 nan 0.000 0.465 116 E N 0.360 120.393 120.200 -0.279 0.000 2.152 116 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 116 E C 2.035 178.520 176.600 -0.193 0.000 0.983 116 E CA 0.914 57.176 56.400 -0.230 0.000 0.818 116 E CB 0.037 29.647 29.700 -0.151 0.000 0.758 116 E HN 0.685 nan 8.360 nan 0.000 0.467 117 E N 0.435 120.534 120.200 -0.168 0.000 2.152 117 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 117 E C 1.722 178.236 176.600 -0.143 0.000 0.983 117 E CA 0.281 56.606 56.400 -0.126 0.000 0.818 117 E CB 0.090 29.732 29.700 -0.096 0.000 0.758 117 E HN 0.009 nan 8.360 nan 0.000 0.467 118 L N 0.568 121.666 121.223 -0.208 0.000 2.591 118 L HA 0.116 4.456 4.340 -0.000 0.000 0.228 118 L C 0.664 177.339 176.870 -0.325 0.000 1.133 118 L CA 0.546 55.250 54.840 -0.226 0.000 0.880 118 L CB -0.428 41.487 42.059 -0.239 0.000 1.033 118 L HN 0.043 nan 8.230 nan 0.000 0.450 119 R N 0.000 120.295 120.500 -0.341 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 119 R CA 0.000 55.913 56.100 -0.312 0.000 0.921 119 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535