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 1kqs_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGAAATVLEE 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 0.000 177.040 177.300 -0.433 0.000 1.155 1 P CA 0.000 62.781 63.100 -0.532 0.000 0.800 1 P CB 0.000 31.509 31.700 -0.318 0.000 0.726 2 V N -0.449 119.269 119.914 -0.326 0.000 2.719 2 V HA -0.082 4.038 4.120 0.000 0.000 0.252 2 V C 1.961 178.000 176.094 -0.092 0.000 1.065 2 V CA 1.930 64.149 62.300 -0.136 0.000 1.086 2 V CB -1.314 30.501 31.823 -0.013 0.000 0.700 2 V HN 0.490 nan 8.190 nan 0.000 0.467 3 Y N -0.188 120.051 120.300 -0.101 0.000 2.457 3 Y HA 0.693 5.243 4.550 0.000 0.000 0.263 3 Y C 0.585 176.431 175.900 -0.090 0.000 1.164 3 Y CA -0.899 57.158 58.100 -0.071 0.000 1.274 3 Y CB -0.757 37.665 38.460 -0.063 0.000 1.097 3 Y HN 0.031 nan 8.280 nan 0.000 0.523 4 V N 2.933 122.516 119.914 -0.550 0.000 2.350 4 V HA 0.152 4.272 4.120 0.000 0.000 0.276 4 V C -0.209 175.737 176.094 -0.247 0.000 1.028 4 V CA -0.493 61.420 62.300 -0.646 0.000 0.860 4 V CB 1.241 32.428 31.823 -1.060 0.000 0.990 4 V HN 0.322 nan 8.190 nan 0.000 0.453 5 D N 4.190 124.561 120.400 -0.049 0.000 2.433 5 D HA 0.205 4.845 4.640 0.000 0.000 0.211 5 D C -0.255 176.154 176.300 0.183 0.000 1.114 5 D CA 0.570 54.611 54.000 0.067 0.000 0.837 5 D CB 0.854 41.764 40.800 0.183 0.000 0.984 5 D HN 0.533 nan 8.370 nan 0.000 0.505 6 F N -0.420 119.654 119.950 0.207 0.000 2.650 6 F HA 0.459 4.986 4.527 -0.000 0.000 0.310 6 F C -1.445 174.457 175.800 0.170 0.000 1.112 6 F CA -1.592 56.498 58.000 0.150 0.000 0.986 6 F CB 0.959 40.033 39.000 0.123 0.000 1.285 6 F HN -0.405 nan 8.300 nan 0.000 0.440 7 D N 1.963 122.578 120.400 0.359 0.000 2.198 7 D HA 0.528 5.168 4.640 0.000 0.000 0.245 7 D C -1.106 175.379 176.300 0.309 0.000 1.079 7 D CA -0.266 53.884 54.000 0.250 0.000 0.854 7 D CB 1.966 42.836 40.800 0.116 0.000 1.148 7 D HN 0.556 nan 8.370 nan 0.000 0.456 8 V N 6.181 126.276 119.914 0.303 0.000 2.385 8 V HA 0.310 4.430 4.120 0.000 0.000 0.269 8 V C -1.844 174.331 176.094 0.136 0.000 1.043 8 V CA -1.543 60.899 62.300 0.236 0.000 0.906 8 V CB 1.044 33.032 31.823 0.275 0.000 0.995 8 V HN 0.641 nan 8.190 nan 0.000 0.467 9 P HA 0.050 nan 4.420 nan 0.000 0.264 9 P C 0.862 178.199 177.300 0.062 0.000 1.183 9 P CA 0.289 63.426 63.100 0.062 0.000 0.763 9 P CB 0.773 32.497 31.700 0.040 0.000 0.807 10 A N 3.906 126.759 122.820 0.054 0.000 1.915 10 A HA -0.293 4.027 4.320 0.000 0.000 0.220 10 A C 1.817 179.433 177.584 0.053 0.000 1.198 10 A CA 2.212 54.281 52.037 0.054 0.000 0.647 10 A CB -1.206 17.819 19.000 0.042 0.000 0.825 10 A HN 0.572 nan 8.150 nan 0.000 0.456 11 D N -0.462 119.963 120.400 0.042 0.000 2.117 11 D HA -0.137 4.503 4.640 0.000 0.000 0.197 11 D C 1.973 178.297 176.300 0.041 0.000 0.987 11 D CA 1.246 55.268 54.000 0.037 0.000 0.829 11 D CB -0.344 40.471 40.800 0.026 0.000 0.961 11 D HN 0.484 nan 8.370 nan 0.000 0.460 12 L N 1.001 122.247 121.223 0.039 0.000 2.046 12 L HA -0.192 4.148 4.340 0.000 0.000 0.208 12 L C 2.534 179.437 176.870 0.055 0.000 1.077 12 L CA 1.392 56.253 54.840 0.034 0.000 0.747 12 L CB -0.162 41.911 42.059 0.023 0.000 0.896 12 L HN -0.010 nan 8.230 nan 0.000 0.432 13 E N -0.181 120.066 120.200 0.078 0.000 2.085 13 E HA -0.282 4.068 4.350 0.000 0.000 0.194 13 E C 1.652 178.323 176.600 0.119 0.000 0.994 13 E CA 1.756 58.222 56.400 0.110 0.000 0.801 13 E CB 0.006 29.778 29.700 0.119 0.000 0.743 13 E HN 0.531 nan 8.360 nan 0.000 0.453 14 D N 0.836 121.290 120.400 0.091 0.000 2.104 14 D HA -0.173 4.467 4.640 0.000 0.000 0.194 14 D C 1.588 177.941 176.300 0.088 0.000 0.994 14 D CA 1.278 55.328 54.000 0.085 0.000 0.830 14 D CB -0.321 40.516 40.800 0.061 0.000 0.959 14 D HN 0.300 nan 8.370 nan 0.000 0.452 15 D N 0.811 121.255 120.400 0.073 0.000 2.178 15 D HA -0.099 4.541 4.640 0.000 0.000 0.201 15 D C 2.018 178.379 176.300 0.102 0.000 0.980 15 D CA 0.879 54.919 54.000 0.068 0.000 0.842 15 D CB -0.143 40.683 40.800 0.043 0.000 0.948 15 D HN 0.134 nan 8.370 nan 0.000 0.472 16 A N 1.038 123.937 122.820 0.132 0.000 1.841 16 A HA -0.112 4.208 4.320 0.000 0.000 0.214 16 A C 2.431 180.243 177.584 0.379 0.000 1.195 16 A CA 0.862 53.037 52.037 0.231 0.000 0.611 16 A CB -0.888 18.215 19.000 0.170 0.000 0.835 16 A HN 0.160 nan 8.150 nan 0.000 0.443 17 L N -0.639 120.764 121.223 0.299 0.000 2.012 17 L HA -0.254 4.086 4.340 0.000 0.000 0.210 17 L C 2.661 179.584 176.870 0.089 0.000 1.073 17 L CA 1.877 56.824 54.840 0.179 0.000 0.748 17 L CB -0.763 41.379 42.059 0.138 0.000 0.891 17 L HN 0.495 nan 8.230 nan 0.000 0.431 18 E N 0.092 120.347 120.200 0.091 0.000 2.065 18 E HA -0.305 4.045 4.350 0.000 0.000 0.201 18 E C 2.271 178.901 176.600 0.050 0.000 1.016 18 E CA 1.449 57.883 56.400 0.058 0.000 0.818 18 E CB -0.263 29.471 29.700 0.057 0.000 0.749 18 E HN 0.536 nan 8.360 nan 0.000 0.453 19 A N 1.052 123.923 122.820 0.084 0.000 1.940 19 A HA -0.193 4.127 4.320 0.000 0.000 0.219 19 A C 2.166 179.785 177.584 0.058 0.000 1.176 19 A CA 1.246 53.334 52.037 0.085 0.000 0.631 19 A CB -0.556 18.522 19.000 0.131 0.000 0.814 19 A HN 0.238 nan 8.150 nan 0.000 0.446 20 L N 0.238 121.482 121.223 0.035 0.000 2.083 20 L HA -0.159 4.181 4.340 0.000 0.000 0.209 20 L C 2.175 178.974 176.870 -0.118 0.000 1.083 20 L CA 2.393 57.151 54.840 -0.137 0.000 0.752 20 L CB -0.658 41.127 42.059 -0.456 0.000 0.899 20 L HN 0.539 nan 8.230 nan 0.000 0.433 21 E N -0.748 119.404 120.200 -0.080 0.000 2.072 21 E HA -0.183 4.167 4.350 0.000 0.000 0.191 21 E C 2.156 178.725 176.600 -0.051 0.000 0.985 21 E CA 1.660 58.014 56.400 -0.077 0.000 0.801 21 E CB -0.341 29.326 29.700 -0.056 0.000 0.750 21 E HN 0.586 nan 8.360 nan 0.000 0.452 22 V N -1.187 118.713 119.914 -0.025 0.000 2.809 22 V HA 0.019 4.139 4.120 0.000 0.000 0.256 22 V C 2.191 178.276 176.094 -0.015 0.000 1.080 22 V CA 1.324 63.616 62.300 -0.014 0.000 1.102 22 V CB -0.427 31.397 31.823 0.002 0.000 0.705 22 V HN 0.171 nan 8.190 nan 0.000 0.475 23 A N 2.551 125.360 122.820 -0.019 0.000 1.898 23 A HA -0.152 4.168 4.320 0.000 0.000 0.216 23 A C 2.418 179.984 177.584 -0.031 0.000 1.181 23 A CA 1.855 53.883 52.037 -0.016 0.000 0.620 23 A CB -0.533 18.459 19.000 -0.013 0.000 0.819 23 A HN 0.764 nan 8.150 nan 0.000 0.442 24 R N -0.406 120.062 120.500 -0.053 0.000 2.148 24 R HA -0.058 4.282 4.340 0.000 0.000 0.227 24 R C 0.944 177.220 176.300 -0.040 0.000 1.103 24 R CA 1.638 57.705 56.100 -0.055 0.000 0.983 24 R CB -0.465 29.788 30.300 -0.079 0.000 0.874 24 R HN 0.401 nan 8.270 nan 0.000 0.451 25 D N 0.187 120.566 120.400 -0.035 0.000 2.259 25 D HA -0.011 4.629 4.640 0.000 0.000 0.216 25 D C 1.396 177.686 176.300 -0.016 0.000 0.961 25 D CA 1.436 55.421 54.000 -0.025 0.000 0.878 25 D CB 0.119 40.904 40.800 -0.024 0.000 1.009 25 D HN 0.234 nan 8.370 nan 0.000 0.490 26 T N -0.189 114.357 114.554 -0.013 0.000 3.031 26 T HA 0.199 4.549 4.350 0.000 0.000 0.254 26 T C 1.130 175.827 174.700 -0.005 0.000 1.060 26 T CA 0.664 62.760 62.100 -0.007 0.000 1.135 26 T CB 0.641 69.508 68.868 -0.002 0.000 0.896 26 T HN 0.130 nan 8.240 nan 0.000 0.472 27 G N 0.579 109.376 108.800 -0.005 0.000 3.135 27 G HA2 0.722 4.682 3.960 0.000 0.000 0.159 27 G HA3 0.722 4.682 3.960 0.000 0.000 0.159 27 G C -1.379 173.518 174.900 -0.006 0.000 1.244 27 G CA -0.248 44.850 45.100 -0.002 0.000 0.965 27 G HN 0.433 nan 8.290 nan 0.000 0.599 28 A N -0.964 121.854 122.820 -0.002 0.000 2.365 28 A HA 0.786 5.106 4.320 0.000 0.000 0.318 28 A C -0.621 176.959 177.584 -0.007 0.000 1.091 28 A CA -0.359 51.674 52.037 -0.006 0.000 0.763 28 A CB 1.682 20.682 19.000 -0.001 0.000 1.248 28 A HN 1.936 nan 8.150 nan 0.000 0.442 29 V N -1.002 118.901 119.914 -0.018 0.000 2.925 29 V HA 0.778 4.898 4.120 0.000 0.000 0.311 29 V C -1.171 174.911 176.094 -0.021 0.000 1.104 29 V CA -1.185 61.100 62.300 -0.025 0.000 0.954 29 V CB 2.081 33.865 31.823 -0.065 0.000 1.022 29 V HN 0.684 nan 8.190 nan 0.000 0.427 30 K N 2.554 122.947 120.400 -0.011 0.000 2.274 30 K HA 0.579 4.899 4.320 0.000 0.000 0.262 30 K C -0.891 175.702 176.600 -0.012 0.000 0.961 30 K CA -0.401 55.883 56.287 -0.004 0.000 0.833 30 K CB 2.010 34.518 32.500 0.013 0.000 1.102 30 K HN 0.864 nan 8.250 nan 0.000 0.436 31 K N 0.771 121.162 120.400 -0.015 0.000 2.235 31 K HA 0.691 5.011 4.320 0.000 0.000 0.266 31 K C -0.038 176.561 176.600 -0.002 0.000 0.980 31 K CA -0.900 55.376 56.287 -0.017 0.000 0.849 31 K CB 1.632 34.116 32.500 -0.028 0.000 1.098 31 K HN 0.740 nan 8.250 nan 0.000 0.445 32 G N 1.267 110.071 108.800 0.006 0.000 2.906 32 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 32 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 32 G C 0.421 175.334 174.900 0.021 0.000 1.170 32 G CA -0.612 44.496 45.100 0.013 0.000 0.775 32 G HN 0.452 nan 8.290 nan 0.000 0.630 33 T N 1.434 116.003 114.554 0.025 0.000 2.665 33 T HA -0.229 4.121 4.350 0.000 0.000 0.268 33 T C 2.303 177.036 174.700 0.054 0.000 1.035 33 T CA 2.083 64.205 62.100 0.037 0.000 1.151 33 T CB -0.263 68.634 68.868 0.048 0.000 0.862 33 T HN 0.656 nan 8.240 nan 0.000 0.438 34 N N 0.965 119.689 118.700 0.040 0.000 2.043 34 N HA -0.121 4.619 4.740 0.000 0.000 0.193 34 N C 1.864 177.393 175.510 0.033 0.000 1.037 34 N CA 1.602 54.673 53.050 0.035 0.000 0.851 34 N CB -0.186 38.310 38.487 0.015 0.000 1.027 34 N HN 0.514 nan 8.380 nan 0.000 0.422 35 E N -1.060 119.155 120.200 0.024 0.000 2.110 35 E HA -0.129 4.221 4.350 0.000 0.000 0.193 35 E C 1.769 178.386 176.600 0.028 0.000 0.988 35 E CA 1.413 57.825 56.400 0.021 0.000 0.804 35 E CB -0.186 29.522 29.700 0.014 0.000 0.745 35 E HN 0.416 nan 8.360 nan 0.000 0.458 36 T N 0.708 115.282 114.554 0.033 0.000 2.674 36 T HA -0.151 4.199 4.350 0.000 0.000 0.265 36 T C 2.043 176.767 174.700 0.039 0.000 1.039 36 T CA 1.811 63.933 62.100 0.037 0.000 1.150 36 T CB -0.474 68.413 68.868 0.033 0.000 0.864 36 T HN 0.193 nan 8.240 nan 0.000 0.427 37 T N 2.370 116.958 114.554 0.057 0.000 2.665 37 T HA -0.137 4.213 4.350 0.000 0.000 0.268 37 T C 1.959 176.694 174.700 0.059 0.000 1.035 37 T CA 1.258 63.410 62.100 0.087 0.000 1.151 37 T CB -0.264 68.702 68.868 0.164 0.000 0.862 37 T HN 0.476 nan 8.240 nan 0.000 0.438 38 K N 1.039 121.465 120.400 0.043 0.000 2.209 38 K HA -0.009 4.311 4.320 0.000 0.000 0.204 38 K C 2.737 179.354 176.600 0.029 0.000 1.048 38 K CA 1.124 57.429 56.287 0.031 0.000 0.940 38 K CB -0.170 32.343 32.500 0.022 0.000 0.729 38 K HN 0.203 nan 8.250 nan 0.000 0.451 39 S N 1.616 117.334 115.700 0.031 0.000 2.345 39 S HA -0.075 4.395 4.470 0.000 0.000 0.220 39 S C 2.016 176.636 174.600 0.033 0.000 1.031 39 S CA 1.015 59.233 58.200 0.031 0.000 0.996 39 S CB -0.233 62.989 63.200 0.036 0.000 0.882 39 S HN 0.206 nan 8.310 nan 0.000 0.445 40 I N 1.761 122.352 120.570 0.036 0.000 2.248 40 I HA -0.248 3.922 4.170 0.000 0.000 0.248 40 I C 2.418 178.556 176.117 0.034 0.000 1.107 40 I CA 1.414 62.736 61.300 0.036 0.000 1.373 40 I CB -0.536 37.483 38.000 0.031 0.000 1.055 40 I HN 0.383 nan 8.210 nan 0.000 0.418 41 E N 0.692 120.912 120.200 0.034 0.000 2.107 41 E HA -0.137 4.213 4.350 0.000 0.000 0.191 41 E C 2.129 178.743 176.600 0.023 0.000 0.982 41 E CA 0.753 57.170 56.400 0.029 0.000 0.809 41 E CB -0.056 29.661 29.700 0.028 0.000 0.756 41 E HN 0.467 nan 8.360 nan 0.000 0.459 42 R N -0.326 120.188 120.500 0.022 0.000 2.313 42 R HA 0.075 4.415 4.340 0.000 0.000 0.199 42 R C 1.319 177.630 176.300 0.019 0.000 0.958 42 R CA 0.523 56.634 56.100 0.018 0.000 1.047 42 R CB 0.328 30.638 30.300 0.017 0.000 0.955 42 R HN 0.287 nan 8.270 nan 0.000 0.481 43 G N 0.583 109.397 108.800 0.023 0.000 2.212 43 G HA2 -0.378 3.582 3.960 0.000 0.000 0.266 43 G HA3 -0.378 3.582 3.960 0.000 0.000 0.266 43 G C 0.987 175.901 174.900 0.023 0.000 0.978 43 G CA 0.759 45.873 45.100 0.023 0.000 0.632 43 G HN 0.476 nan 8.290 nan 0.000 0.537 44 S N -0.221 115.493 115.700 0.023 0.000 2.595 44 S HA 0.537 5.007 4.470 0.000 0.000 0.235 44 S C 1.223 175.841 174.600 0.030 0.000 0.974 44 S CA 1.265 59.479 58.200 0.023 0.000 0.942 44 S CB 0.068 63.279 63.200 0.020 0.000 0.766 44 S HN 1.902 nan 8.310 nan 0.000 0.536 45 A N 0.738 123.579 122.820 0.036 0.000 2.331 45 A HA 0.589 4.909 4.320 0.000 0.000 0.283 45 A C 0.706 178.317 177.584 0.046 0.000 1.142 45 A CA -0.622 51.444 52.037 0.048 0.000 0.812 45 A CB 0.620 19.653 19.000 0.055 0.000 1.074 45 A HN 0.413 nan 8.150 nan 0.000 0.497 46 E N 0.460 120.692 120.200 0.054 0.000 2.290 46 E HA 0.256 4.606 4.350 0.000 0.000 0.199 46 E C -0.736 175.891 176.600 0.046 0.000 0.912 46 E CA 0.240 56.666 56.400 0.043 0.000 0.924 46 E CB 0.530 30.255 29.700 0.041 0.000 0.901 46 E HN 0.512 nan 8.360 nan 0.000 0.487 47 L N 0.870 122.144 121.223 0.085 0.000 2.505 47 L HA 0.338 4.678 4.340 0.000 0.000 0.266 47 L C -1.445 175.528 176.870 0.172 0.000 0.954 47 L CA -1.034 53.850 54.840 0.074 0.000 0.852 47 L CB 2.003 44.100 42.059 0.062 0.000 1.282 47 L HN -0.130 nan 8.230 nan 0.000 0.403 48 V N 0.881 120.866 119.914 0.117 0.000 2.513 48 V HA 0.686 4.806 4.120 0.000 0.000 0.299 48 V C -0.704 175.486 176.094 0.160 0.000 1.035 48 V CA -0.520 61.908 62.300 0.214 0.000 0.889 48 V CB 1.530 33.432 31.823 0.132 0.000 0.988 48 V HN 0.544 nan 8.190 nan 0.000 0.440 49 F N 2.732 122.721 119.950 0.064 0.000 2.443 49 F HA 0.796 5.323 4.527 -0.000 0.000 0.335 49 F C 0.148 176.002 175.800 0.089 0.000 1.104 49 F CA -1.022 57.031 58.000 0.087 0.000 1.013 49 F CB 2.113 41.160 39.000 0.078 0.000 1.136 49 F HN 0.370 nan 8.300 nan 0.000 0.470 50 V N 3.058 123.154 119.914 0.305 0.000 2.524 50 V HA 0.642 4.762 4.120 0.000 0.000 0.297 50 V C 0.012 176.333 176.094 0.377 0.000 1.035 50 V CA -1.145 61.329 62.300 0.289 0.000 0.867 50 V CB 1.393 33.387 31.823 0.285 0.000 1.004 50 V HN 0.989 nan 8.190 nan 0.000 0.426 51 A N 3.654 126.623 122.820 0.248 0.000 2.429 51 A HA 0.395 4.715 4.320 0.000 0.000 0.242 51 A C 0.801 178.507 177.584 0.204 0.000 1.088 51 A CA 0.155 52.315 52.037 0.205 0.000 0.784 51 A CB 0.268 19.349 19.000 0.135 0.000 1.038 51 A HN 0.914 nan 8.150 nan 0.000 0.501 52 E N -0.596 119.663 120.200 0.099 0.000 2.511 52 E HA -0.016 4.334 4.350 0.000 0.000 0.209 52 E C -0.520 176.074 176.600 -0.009 0.000 0.986 52 E CA 0.328 56.710 56.400 -0.030 0.000 0.974 52 E CB 0.337 29.937 29.700 -0.166 0.000 1.030 52 E HN 0.809 nan 8.360 nan 0.000 0.490 53 D N 0.931 121.354 120.400 0.038 0.000 2.895 53 D HA 0.047 4.687 4.640 0.000 0.000 0.258 53 D C -0.159 176.173 176.300 0.053 0.000 1.311 53 D CA -0.308 53.708 54.000 0.028 0.000 0.843 53 D CB 0.054 40.867 40.800 0.021 0.000 1.055 53 D HN -0.214 nan 8.370 nan 0.000 0.486 54 V N 0.851 120.821 119.914 0.094 0.000 2.407 54 V HA 0.352 4.472 4.120 0.000 0.000 0.278 54 V C 0.051 176.190 176.094 0.076 0.000 1.037 54 V CA -0.407 61.943 62.300 0.082 0.000 0.900 54 V CB 1.416 33.287 31.823 0.081 0.000 0.983 54 V HN 0.274 nan 8.190 nan 0.000 0.459 55 Q N 5.150 124.977 119.800 0.045 0.000 2.269 55 Q HA 0.466 4.806 4.340 0.000 0.000 0.263 55 Q C -2.745 173.269 176.000 0.023 0.000 0.983 55 Q CA -1.421 54.403 55.803 0.035 0.000 0.777 55 Q CB 2.613 31.366 28.738 0.024 0.000 1.273 55 Q HN 0.638 nan 8.270 nan 0.000 0.440 56 P HA 0.229 nan 4.420 nan 0.000 0.274 56 P C 0.127 177.449 177.300 0.037 0.000 1.231 56 P CA -0.179 62.937 63.100 0.026 0.000 0.790 56 P CB 0.824 32.534 31.700 0.016 0.000 0.951 57 E N 0.341 120.580 120.200 0.066 0.000 2.338 57 E HA -0.176 4.174 4.350 0.000 0.000 0.197 57 E C 1.260 177.866 176.600 0.010 0.000 1.007 57 E CA 0.697 57.161 56.400 0.107 0.000 0.849 57 E CB 0.026 29.862 29.700 0.227 0.000 0.774 57 E HN 0.527 nan 8.360 nan 0.000 0.506 58 E N 0.854 121.063 120.200 0.016 0.000 2.097 58 E HA -0.206 4.144 4.350 0.000 0.000 0.196 58 E C 1.787 178.386 176.600 -0.003 0.000 1.000 58 E CA 1.006 57.409 56.400 0.004 0.000 0.804 58 E CB -0.155 29.546 29.700 0.001 0.000 0.740 58 E HN 0.311 nan 8.360 nan 0.000 0.454 59 I N -0.302 120.260 120.570 -0.012 0.000 2.502 59 I HA -0.249 3.921 4.170 0.000 0.000 0.258 59 I C 1.391 177.521 176.117 0.021 0.000 1.172 59 I CA 0.808 62.111 61.300 0.005 0.000 1.430 59 I CB -0.011 37.985 38.000 -0.007 0.000 1.086 59 I HN 0.033 nan 8.210 nan 0.000 0.440 60 V N -0.998 118.830 119.914 -0.143 0.000 3.497 60 V HA 0.053 4.173 4.120 0.000 0.000 0.272 60 V C 1.960 177.765 176.094 -0.481 0.000 1.474 60 V CA 0.103 62.185 62.300 -0.363 0.000 1.025 60 V CB 0.431 31.917 31.823 -0.562 0.000 0.820 60 V HN 0.223 nan 8.190 nan 0.000 0.437 61 M N 1.335 120.732 119.600 -0.338 0.000 2.146 61 M HA -0.318 4.162 4.480 0.000 0.000 0.251 61 M C 2.254 178.500 176.300 -0.090 0.000 1.083 61 M CA 2.746 57.947 55.300 -0.165 0.000 1.076 61 M CB -0.966 31.642 32.600 0.012 0.000 1.332 61 M HN 0.702 nan 8.290 nan 0.000 0.400 62 H N 0.122 119.108 119.070 -0.141 0.000 2.428 62 H HA -0.022 4.534 4.556 0.000 0.000 0.296 62 H C 1.918 177.166 175.328 -0.133 0.000 1.062 62 H CA 1.012 56.998 56.048 -0.103 0.000 1.350 62 H CB -0.753 28.963 29.762 -0.077 0.000 1.403 62 H HN 0.306 nan 8.280 nan 0.000 0.533 63 I N 2.267 122.347 120.570 -0.817 0.000 2.074 63 I HA -0.236 3.934 4.170 0.000 0.000 0.238 63 I C -0.297 175.523 176.117 -0.495 0.000 1.037 63 I CA 1.455 62.379 61.300 -0.626 0.000 1.301 63 I CB -2.379 35.280 38.000 -0.568 0.000 1.016 63 I HN 0.253 nan 8.210 nan 0.000 0.400 64 P HA -0.235 nan 4.420 nan 0.000 0.206 64 P C 1.761 178.933 177.300 -0.214 0.000 1.142 64 P CA 1.852 64.554 63.100 -0.663 0.000 0.946 64 P CB -0.169 31.351 31.700 -0.299 0.000 0.777 65 E N -0.948 119.214 120.200 -0.063 0.000 2.130 65 E HA -0.241 4.109 4.350 0.000 0.000 0.196 65 E C 1.897 178.510 176.600 0.021 0.000 0.998 65 E CA 0.915 57.329 56.400 0.023 0.000 0.806 65 E CB -0.563 29.160 29.700 0.038 0.000 0.738 65 E HN -0.033 nan 8.360 nan 0.000 0.459 66 L N 0.785 121.999 121.223 -0.014 0.000 2.017 66 L HA -0.134 4.206 4.340 0.000 0.000 0.208 66 L C 2.301 179.184 176.870 0.021 0.000 1.073 66 L CA 2.315 57.162 54.840 0.013 0.000 0.745 66 L CB -0.797 41.275 42.059 0.021 0.000 0.894 66 L HN 0.163 nan 8.230 nan 0.000 0.432 67 A N -0.981 121.837 122.820 -0.003 0.000 1.933 67 A HA -0.215 4.105 4.320 0.000 0.000 0.218 67 A C 1.997 179.670 177.584 0.147 0.000 1.175 67 A CA 1.835 53.924 52.037 0.086 0.000 0.628 67 A CB -0.807 18.289 19.000 0.159 0.000 0.814 67 A HN 0.559 nan 8.150 nan 0.000 0.444 68 D N 0.162 120.664 120.400 0.171 0.000 2.117 68 D HA -0.155 4.485 4.640 0.000 0.000 0.197 68 D C 1.691 178.043 176.300 0.087 0.000 0.987 68 D CA 1.590 55.683 54.000 0.155 0.000 0.829 68 D CB -0.414 40.486 40.800 0.167 0.000 0.961 68 D HN 0.876 nan 8.370 nan 0.000 0.460 69 E N 0.075 120.317 120.200 0.069 0.000 2.463 69 E HA -0.005 4.345 4.350 0.000 0.000 0.191 69 E C 0.748 177.374 176.600 0.042 0.000 1.083 69 E CA 0.293 56.722 56.400 0.049 0.000 0.872 69 E CB 0.192 29.918 29.700 0.042 0.000 0.966 69 E HN -0.027 nan 8.360 nan 0.000 0.491 70 K N -0.263 120.167 120.400 0.049 0.000 2.520 70 K HA 0.143 4.463 4.320 0.000 0.000 0.206 70 K C 0.969 177.593 176.600 0.040 0.000 1.122 70 K CA 0.367 56.679 56.287 0.041 0.000 1.045 70 K CB 1.313 33.838 32.500 0.042 0.000 0.932 70 K HN 0.295 nan 8.250 nan 0.000 0.571 71 G N 1.559 110.385 108.800 0.043 0.000 2.284 71 G HA2 -0.308 3.652 3.960 0.000 0.000 0.268 71 G HA3 -0.308 3.652 3.960 0.000 0.000 0.268 71 G C 0.448 175.367 174.900 0.031 0.000 0.980 71 G CA 0.764 45.882 45.100 0.030 0.000 0.631 71 G HN 0.147 nan 8.290 nan 0.000 0.548 72 V N 2.597 122.543 119.914 0.053 0.000 2.599 72 V HA 0.306 4.426 4.120 0.000 0.000 0.300 72 V C -1.265 174.875 176.094 0.076 0.000 1.034 72 V CA -0.508 61.828 62.300 0.059 0.000 1.115 72 V CB 1.014 32.881 31.823 0.074 0.000 0.934 72 V HN 0.176 nan 8.190 nan 0.000 0.485 73 P HA 0.452 nan 4.420 nan 0.000 0.279 73 P C -1.001 176.287 177.300 -0.020 0.000 1.239 73 P CA -0.180 62.869 63.100 -0.085 0.000 0.789 73 P CB 0.570 32.198 31.700 -0.120 0.000 0.933 74 F N 1.480 121.346 119.950 -0.140 0.000 2.601 74 F HA 0.776 5.303 4.527 0.000 0.000 0.309 74 F C -1.481 174.161 175.800 -0.264 0.000 1.089 74 F CA -1.413 56.463 58.000 -0.207 0.000 0.940 74 F CB 1.213 40.096 39.000 -0.194 0.000 1.273 74 F HN 0.177 nan 8.300 nan 0.000 0.450 75 I N 2.926 123.408 120.570 -0.147 0.000 2.730 75 I HA 0.559 4.729 4.170 0.000 0.000 0.298 75 I C -1.617 174.454 176.117 -0.075 0.000 1.089 75 I CA -1.021 60.174 61.300 -0.175 0.000 1.041 75 I CB 2.055 39.864 38.000 -0.318 0.000 1.235 75 I HN 0.719 nan 8.210 nan 0.000 0.423 76 F N 5.643 125.703 119.950 0.183 0.000 2.385 76 F HA 0.546 5.073 4.527 -0.000 0.000 0.336 76 F C -0.120 175.752 175.800 0.120 0.000 1.100 76 F CA -0.768 57.307 58.000 0.126 0.000 1.116 76 F CB 1.787 40.807 39.000 0.033 0.000 1.166 76 F HN 0.049 nan 8.300 nan 0.000 0.511 77 V N 3.023 123.154 119.914 0.362 0.000 2.680 77 V HA 0.205 4.325 4.120 0.000 0.000 0.309 77 V C 0.295 176.494 176.094 0.176 0.000 1.052 77 V CA -0.779 61.673 62.300 0.253 0.000 0.908 77 V CB 1.755 33.742 31.823 0.273 0.000 1.001 77 V HN 0.698 nan 8.190 nan 0.000 0.431 78 E N 1.203 121.476 120.200 0.122 0.000 2.016 78 E HA -0.031 4.319 4.350 0.000 0.000 0.190 78 E C 0.464 177.103 176.600 0.064 0.000 0.985 78 E CA 0.804 57.245 56.400 0.067 0.000 0.802 78 E CB -0.013 29.716 29.700 0.048 0.000 0.762 78 E HN 0.628 nan 8.360 nan 0.000 0.448 79 Q N 1.352 121.195 119.800 0.072 0.000 2.286 79 Q HA 0.093 4.433 4.340 0.000 0.000 0.257 79 Q C 0.944 176.991 176.000 0.078 0.000 0.941 79 Q CA 0.044 55.885 55.803 0.063 0.000 0.912 79 Q CB 1.673 30.443 28.738 0.053 0.000 1.192 79 Q HN 0.292 nan 8.270 nan 0.000 0.410 80 Q N 2.266 122.105 119.800 0.065 0.000 2.172 80 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 80 Q C 0.209 176.246 176.000 0.062 0.000 0.964 80 Q CA 1.148 56.991 55.803 0.067 0.000 0.855 80 Q CB 0.532 29.302 28.738 0.053 0.000 0.918 80 Q HN 0.576 nan 8.270 nan 0.000 0.444 81 D N 0.329 120.762 120.400 0.054 0.000 2.289 81 D HA -0.081 4.559 4.640 0.000 0.000 0.207 81 D C 0.940 177.288 176.300 0.080 0.000 0.966 81 D CA 0.532 54.565 54.000 0.055 0.000 0.868 81 D CB 0.173 40.994 40.800 0.034 0.000 0.943 81 D HN 0.281 nan 8.370 nan 0.000 0.514 82 D N 0.587 121.035 120.400 0.080 0.000 2.162 82 D HA -0.087 4.553 4.640 0.000 0.000 0.203 82 D C 2.129 178.493 176.300 0.107 0.000 0.967 82 D CA 0.187 54.249 54.000 0.104 0.000 0.840 82 D CB -0.114 40.740 40.800 0.090 0.000 0.972 82 D HN 0.127 nan 8.370 nan 0.000 0.482 83 L N 1.053 122.329 121.223 0.089 0.000 2.056 83 L HA 0.056 4.396 4.340 0.000 0.000 0.207 83 L C 2.111 178.986 176.870 0.009 0.000 1.078 83 L CA 1.905 56.776 54.840 0.052 0.000 0.749 83 L CB -1.023 41.093 42.059 0.095 0.000 0.901 83 L HN 0.042 nan 8.230 nan 0.000 0.433 84 G N -1.763 107.061 108.800 0.040 0.000 2.421 84 G HA2 -0.380 3.580 3.960 0.000 0.000 0.216 84 G HA3 -0.380 3.580 3.960 0.000 0.000 0.216 84 G C 1.587 176.503 174.900 0.026 0.000 1.171 84 G CA 1.025 46.141 45.100 0.026 0.000 0.775 84 G HN 0.611 nan 8.290 nan 0.000 0.543 85 H N 1.188 120.249 119.070 -0.015 0.000 2.319 85 H HA 0.096 4.652 4.556 0.000 0.000 0.299 85 H C 2.667 177.977 175.328 -0.030 0.000 1.092 85 H CA 1.989 58.027 56.048 -0.016 0.000 1.302 85 H CB -0.335 29.424 29.762 -0.005 0.000 1.373 85 H HN 0.284 nan 8.280 nan 0.000 0.497 86 A N 0.719 123.491 122.820 -0.080 0.000 1.940 86 A HA -0.072 4.248 4.320 0.000 0.000 0.219 86 A C 2.505 179.968 177.584 -0.202 0.000 1.176 86 A CA 1.641 53.589 52.037 -0.148 0.000 0.631 86 A CB -1.248 17.704 19.000 -0.080 0.000 0.814 86 A HN 0.616 nan 8.150 nan 0.000 0.446 87 A N -1.948 120.766 122.820 -0.177 0.000 2.209 87 A HA 0.372 4.692 4.320 0.000 0.000 0.212 87 A C 1.809 179.306 177.584 -0.145 0.000 1.158 87 A CA 1.373 53.309 52.037 -0.168 0.000 0.742 87 A CB -0.903 18.016 19.000 -0.136 0.000 0.790 87 A HN 1.951 nan 8.150 nan 0.000 0.472 88 G N -1.845 106.846 108.800 -0.182 0.000 2.134 88 G HA2 -0.167 3.793 3.960 0.000 0.000 0.209 88 G HA3 -0.167 3.793 3.960 0.000 0.000 0.209 88 G C -0.034 174.804 174.900 -0.103 0.000 0.993 88 G CA 0.152 45.151 45.100 -0.168 0.000 0.669 88 G HN 0.397 nan 8.290 nan 0.000 0.519 89 L N -0.228 120.951 121.223 -0.073 0.000 2.360 89 L HA 0.536 4.876 4.340 0.000 0.000 0.271 89 L C 1.552 178.436 176.870 0.024 0.000 1.057 89 L CA -0.510 54.318 54.840 -0.021 0.000 0.803 89 L CB 1.474 43.527 42.059 -0.011 0.000 1.207 89 L HN 0.246 nan 8.230 nan 0.000 0.445 90 E N 0.655 120.873 120.200 0.030 0.000 2.371 90 E HA 0.016 4.366 4.350 0.000 0.000 0.194 90 E C 0.076 176.705 176.600 0.049 0.000 1.012 90 E CA 0.232 56.663 56.400 0.052 0.000 0.860 90 E CB 0.572 30.292 29.700 0.033 0.000 0.811 90 E HN 0.425 nan 8.360 nan 0.000 0.502 91 V N -0.577 119.358 119.914 0.036 0.000 3.345 91 V HA 0.519 4.639 4.120 0.000 0.000 0.308 91 V C 0.896 177.012 176.094 0.037 0.000 1.168 91 V CA -0.516 61.802 62.300 0.031 0.000 1.024 91 V CB 1.377 33.212 31.823 0.020 0.000 1.211 91 V HN 0.216 nan 8.190 nan 0.000 0.461 92 G N -0.219 108.600 108.800 0.032 0.000 2.535 92 G HA2 0.539 4.499 3.960 0.000 0.000 0.303 92 G HA3 0.539 4.499 3.960 0.000 0.000 0.303 92 G C -0.657 174.260 174.900 0.029 0.000 1.237 92 G CA -0.166 44.956 45.100 0.037 0.000 0.986 92 G HN 0.757 nan 8.290 nan 0.000 0.494 93 S N -1.793 113.927 115.700 0.034 0.000 2.603 93 S HA 0.517 4.987 4.470 0.000 0.000 0.274 93 S C 0.752 175.379 174.600 0.044 0.000 1.168 93 S CA 0.303 58.520 58.200 0.029 0.000 0.963 93 S CB 1.410 64.619 63.200 0.015 0.000 1.078 93 S HN 1.233 nan 8.310 nan 0.000 0.477 94 A N 3.291 126.135 122.820 0.039 0.000 2.016 94 A HA 0.692 5.012 4.320 0.000 0.000 0.217 94 A C 0.951 178.569 177.584 0.057 0.000 1.162 94 A CA 0.979 53.043 52.037 0.045 0.000 0.662 94 A CB -0.265 18.748 19.000 0.021 0.000 0.812 94 A HN 1.623 nan 8.150 nan 0.000 0.450 95 A N -1.798 121.053 122.820 0.052 0.000 2.566 95 A HA 0.704 5.024 4.320 0.000 0.000 0.297 95 A C -0.563 177.059 177.584 0.065 0.000 1.059 95 A CA 0.138 52.217 52.037 0.071 0.000 0.691 95 A CB 0.540 19.553 19.000 0.021 0.000 1.282 95 A HN 1.518 nan 8.150 nan 0.000 0.401 96 A N 0.440 123.324 122.820 0.107 0.000 2.479 96 A HA 1.036 5.356 4.320 0.000 0.000 0.296 96 A C -0.329 177.338 177.584 0.138 0.000 1.121 96 A CA -0.158 51.911 52.037 0.054 0.000 0.743 96 A CB 1.635 20.588 19.000 -0.078 0.000 1.323 96 A HN 2.597 nan 8.150 nan 0.000 0.415 97 A N 0.351 123.222 122.820 0.085 0.000 2.381 97 A HA 0.601 4.921 4.320 0.000 0.000 0.299 97 A C -1.029 176.609 177.584 0.091 0.000 1.049 97 A CA -0.380 51.738 52.037 0.134 0.000 0.715 97 A CB 1.191 20.244 19.000 0.089 0.000 1.222 97 A HN 1.256 nan 8.150 nan 0.000 0.428 98 V N 2.814 122.820 119.914 0.153 0.000 2.352 98 V HA 0.207 4.327 4.120 0.000 0.000 0.253 98 V C 1.017 177.157 176.094 0.075 0.000 1.083 98 V CA 0.301 62.661 62.300 0.100 0.000 0.993 98 V CB 0.635 32.559 31.823 0.169 0.000 1.111 98 V HN 0.883 nan 8.190 nan 0.000 0.490 99 T N 4.410 118.990 114.554 0.043 0.000 3.176 99 T HA 0.261 4.611 4.350 0.000 0.000 0.301 99 T C -0.351 174.365 174.700 0.026 0.000 1.115 99 T CA -0.145 61.976 62.100 0.034 0.000 1.027 99 T CB -1.128 67.754 68.868 0.024 0.000 1.063 99 T HN 0.917 nan 8.240 nan 0.000 0.669 100 D N 2.312 122.730 120.400 0.031 0.000 4.520 100 D HA -0.062 4.578 4.640 0.000 0.000 0.245 100 D C 0.503 176.817 176.300 0.023 0.000 1.068 100 D CA 0.749 54.763 54.000 0.024 0.000 1.211 100 D CB -1.011 39.799 40.800 0.016 0.000 0.818 100 D HN 0.829 nan 8.370 nan 0.000 0.392 101 A N 1.708 124.545 122.820 0.030 0.000 2.290 101 A HA 0.589 4.909 4.320 0.000 0.000 0.308 101 A C 1.171 178.765 177.584 0.017 0.000 1.246 101 A CA 0.662 52.717 52.037 0.029 0.000 0.929 101 A CB 0.220 19.242 19.000 0.037 0.000 1.125 101 A HN 1.225 nan 8.150 nan 0.000 0.522 102 G N -3.928 104.881 108.800 0.015 0.000 2.505 102 G HA2 0.627 4.587 3.960 0.000 0.000 0.292 102 G HA3 0.627 4.587 3.960 0.000 0.000 0.292 102 G C 0.158 175.063 174.900 0.008 0.000 1.332 102 G CA 0.681 45.786 45.100 0.008 0.000 1.286 102 G HN 2.353 nan 8.290 nan 0.000 0.606 103 A N 0.093 122.918 122.820 0.008 0.000 2.799 103 A HA 0.161 4.481 4.320 0.000 0.000 0.287 103 A C 1.494 179.085 177.584 0.011 0.000 1.484 103 A CA 2.491 54.533 52.037 0.007 0.000 0.813 103 A CB -1.260 17.743 19.000 0.005 0.000 1.009 103 A HN 2.662 nan 8.150 nan 0.000 0.545 104 A N -2.674 120.155 122.820 0.015 0.000 2.709 104 A HA 0.702 5.022 4.320 0.000 0.000 0.212 104 A C 1.686 179.283 177.584 0.023 0.000 1.280 104 A CA 1.266 53.316 52.037 0.022 0.000 1.034 104 A CB -0.851 18.167 19.000 0.030 0.000 1.255 104 A HN 2.077 nan 8.150 nan 0.000 0.547 105 A N 0.170 123.001 122.820 0.018 0.000 2.139 105 A HA -0.041 4.279 4.320 0.000 0.000 0.221 105 A C 1.971 179.561 177.584 0.010 0.000 1.159 105 A CA 2.593 54.640 52.037 0.015 0.000 0.662 105 A CB -0.728 18.278 19.000 0.011 0.000 0.796 105 A HN 0.420 nan 8.150 nan 0.000 0.463 106 T N -0.841 113.718 114.554 0.009 0.000 2.837 106 T HA -0.033 4.317 4.350 0.000 0.000 0.242 106 T C 1.914 176.616 174.700 0.003 0.000 1.044 106 T CA 1.220 63.322 62.100 0.003 0.000 1.202 106 T CB -0.673 68.196 68.868 0.003 0.000 0.905 106 T HN 0.123 nan 8.240 nan 0.000 0.413 107 V N 2.666 122.586 119.914 0.009 0.000 2.313 107 V HA -0.203 3.917 4.120 0.000 0.000 0.253 107 V C 2.485 178.585 176.094 0.011 0.000 1.070 107 V CA 1.866 64.173 62.300 0.011 0.000 1.057 107 V CB -1.041 30.795 31.823 0.021 0.000 0.653 107 V HN 0.333 nan 8.190 nan 0.000 0.450 108 L N 0.723 121.959 121.223 0.021 0.000 1.955 108 L HA -0.220 4.120 4.340 0.000 0.000 0.213 108 L C 2.514 179.380 176.870 -0.006 0.000 1.072 108 L CA 2.703 57.557 54.840 0.024 0.000 0.755 108 L CB -1.144 40.940 42.059 0.042 0.000 0.888 108 L HN 0.493 nan 8.230 nan 0.000 0.432 109 E N -0.549 119.646 120.200 -0.007 0.000 2.169 109 E HA -0.324 4.026 4.350 0.000 0.000 0.202 109 E C 1.912 178.490 176.600 -0.036 0.000 1.016 109 E CA 2.125 58.512 56.400 -0.021 0.000 0.817 109 E CB -0.197 29.494 29.700 -0.015 0.000 0.736 109 E HN 0.777 nan 8.360 nan 0.000 0.462 110 E N -0.021 120.161 120.200 -0.030 0.000 2.152 110 E HA -0.111 4.239 4.350 0.000 0.000 0.192 110 E C 2.241 178.808 176.600 -0.054 0.000 0.983 110 E CA 0.890 57.267 56.400 -0.038 0.000 0.818 110 E CB -0.034 29.651 29.700 -0.025 0.000 0.758 110 E HN 0.423 nan 8.360 nan 0.000 0.467 111 I N 1.400 121.940 120.570 -0.051 0.000 2.252 111 I HA -0.240 3.930 4.170 0.000 0.000 0.245 111 I C 2.582 178.628 176.117 -0.117 0.000 1.102 111 I CA 0.850 62.107 61.300 -0.072 0.000 1.385 111 I CB -0.349 37.615 38.000 -0.059 0.000 1.064 111 I HN 0.071 nan 8.210 nan 0.000 0.414 112 A N 0.690 123.442 122.820 -0.114 0.000 1.940 112 A HA -0.229 4.091 4.320 0.000 0.000 0.219 112 A C 1.943 179.435 177.584 -0.154 0.000 1.176 112 A CA 2.015 53.965 52.037 -0.146 0.000 0.631 112 A CB -0.511 18.424 19.000 -0.109 0.000 0.814 112 A HN 0.384 nan 8.150 nan 0.000 0.446 113 D N -0.143 120.187 120.400 -0.116 0.000 2.103 113 D HA -0.095 4.545 4.640 0.000 0.000 0.199 113 D C 1.865 178.087 176.300 -0.130 0.000 0.978 113 D CA 1.274 55.207 54.000 -0.111 0.000 0.829 113 D CB -0.350 40.404 40.800 -0.078 0.000 0.981 113 D HN 0.471 nan 8.370 nan 0.000 0.464 114 K N 0.708 121.036 120.400 -0.119 0.000 2.113 114 K HA -0.100 4.220 4.320 0.000 0.000 0.208 114 K C 2.241 178.731 176.600 -0.184 0.000 1.047 114 K CA 0.743 56.956 56.287 -0.123 0.000 0.928 114 K CB -0.090 32.354 32.500 -0.093 0.000 0.716 114 K HN 0.010 nan 8.250 nan 0.000 0.446 115 V N 1.732 121.503 119.914 -0.238 0.000 2.270 115 V HA -0.190 3.930 4.120 0.000 0.000 0.245 115 V C 2.191 178.022 176.094 -0.439 0.000 1.043 115 V CA 1.584 63.653 62.300 -0.385 0.000 1.014 115 V CB -0.380 31.192 31.823 -0.418 0.000 0.645 115 V HN 0.280 nan 8.190 nan 0.000 0.447 116 E N 0.235 120.235 120.200 -0.333 0.000 2.187 116 E HA -0.273 4.077 4.350 0.000 0.000 0.199 116 E C 2.159 178.618 176.600 -0.235 0.000 1.004 116 E CA 1.637 57.869 56.400 -0.280 0.000 0.813 116 E CB -0.135 29.449 29.700 -0.195 0.000 0.736 116 E HN 0.719 nan 8.360 nan 0.000 0.468 117 E N 0.036 120.113 120.200 -0.205 0.000 2.230 117 E HA -0.090 4.260 4.350 0.000 0.000 0.192 117 E C 1.754 178.248 176.600 -0.176 0.000 0.987 117 E CA 0.013 56.319 56.400 -0.156 0.000 0.841 117 E CB 0.021 29.650 29.700 -0.118 0.000 0.783 117 E HN 0.023 nan 8.360 nan 0.000 0.481 118 L N 1.076 122.146 121.223 -0.254 0.000 2.622 118 L HA -0.006 4.334 4.340 0.000 0.000 0.233 118 L C 0.765 177.445 176.870 -0.316 0.000 1.156 118 L CA 0.653 55.330 54.840 -0.272 0.000 0.866 118 L CB -0.712 41.132 42.059 -0.359 0.000 0.980 118 L HN 0.059 nan 8.230 nan 0.000 0.448 119 R N 0.000 120.323 120.500 -0.295 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.973 56.100 -0.211 0.000 0.921 119 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535