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 1q82_1_H 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 0.000 177.036 177.300 -0.440 0.000 1.155 1 P CA 0.000 62.772 63.100 -0.547 0.000 0.800 1 P CB 0.000 31.510 31.700 -0.317 0.000 0.726 2 V N -0.359 119.363 119.914 -0.319 0.000 2.667 2 V HA -0.095 4.025 4.120 -0.000 0.000 0.252 2 V C 1.960 178.009 176.094 -0.075 0.000 1.065 2 V CA 1.954 64.178 62.300 -0.125 0.000 1.083 2 V CB -1.316 30.505 31.823 -0.003 0.000 0.692 2 V HN 0.489 nan 8.190 nan 0.000 0.468 3 Y N -0.155 120.092 120.300 -0.089 0.000 2.457 3 Y HA 0.701 5.251 4.550 0.000 0.000 0.263 3 Y C 0.549 176.412 175.900 -0.062 0.000 1.164 3 Y CA -0.872 57.196 58.100 -0.053 0.000 1.274 3 Y CB -0.729 37.706 38.460 -0.042 0.000 1.097 3 Y HN 0.037 nan 8.280 nan 0.000 0.523 4 V N 2.793 122.396 119.914 -0.518 0.000 2.328 4 V HA 0.165 4.285 4.120 -0.000 0.000 0.278 4 V C -0.236 175.711 176.094 -0.246 0.000 1.021 4 V CA -0.541 61.382 62.300 -0.628 0.000 0.838 4 V CB 1.288 32.442 31.823 -1.116 0.000 0.999 4 V HN 0.308 nan 8.190 nan 0.000 0.447 5 D N 4.067 124.434 120.400 -0.055 0.000 2.398 5 D HA 0.195 4.835 4.640 -0.000 0.000 0.210 5 D C -0.226 176.178 176.300 0.174 0.000 1.094 5 D CA 0.620 54.655 54.000 0.059 0.000 0.839 5 D CB 0.824 41.729 40.800 0.174 0.000 0.963 5 D HN 0.535 nan 8.370 nan 0.000 0.506 6 F N -0.408 119.663 119.950 0.203 0.000 2.650 6 F HA 0.463 4.990 4.527 -0.000 0.000 0.310 6 F C -1.347 174.553 175.800 0.166 0.000 1.112 6 F CA -1.631 56.456 58.000 0.145 0.000 0.986 6 F CB 0.913 39.981 39.000 0.114 0.000 1.285 6 F HN -0.412 nan 8.300 nan 0.000 0.440 7 D N 1.914 122.535 120.400 0.368 0.000 2.225 7 D HA 0.528 5.168 4.640 -0.000 0.000 0.248 7 D C -1.081 175.405 176.300 0.310 0.000 1.096 7 D CA -0.239 53.918 54.000 0.261 0.000 0.863 7 D CB 1.992 42.864 40.800 0.120 0.000 1.156 7 D HN 0.539 nan 8.370 nan 0.000 0.450 8 V N 6.095 126.186 119.914 0.296 0.000 2.348 8 V HA 0.312 4.432 4.120 -0.000 0.000 0.270 8 V C -1.869 174.303 176.094 0.131 0.000 1.037 8 V CA -1.573 60.863 62.300 0.226 0.000 0.872 8 V CB 1.023 33.007 31.823 0.269 0.000 1.002 8 V HN 0.636 nan 8.190 nan 0.000 0.464 9 P HA 0.023 nan 4.420 nan 0.000 0.264 9 P C 0.903 178.240 177.300 0.061 0.000 1.179 9 P CA 0.346 63.481 63.100 0.059 0.000 0.763 9 P CB 0.735 32.457 31.700 0.037 0.000 0.806 10 A N 3.775 126.627 122.820 0.054 0.000 1.915 10 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 10 A C 1.807 179.423 177.584 0.053 0.000 1.198 10 A CA 2.194 54.263 52.037 0.054 0.000 0.647 10 A CB -1.186 17.839 19.000 0.041 0.000 0.825 10 A HN 0.581 nan 8.150 nan 0.000 0.456 11 D N -0.450 119.975 120.400 0.042 0.000 2.117 11 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 11 D C 1.978 178.303 176.300 0.041 0.000 0.987 11 D CA 1.175 55.197 54.000 0.037 0.000 0.829 11 D CB -0.320 40.495 40.800 0.026 0.000 0.961 11 D HN 0.478 nan 8.370 nan 0.000 0.460 12 L N 1.026 122.272 121.223 0.039 0.000 2.017 12 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 12 L C 2.546 179.452 176.870 0.060 0.000 1.073 12 L CA 1.395 56.256 54.840 0.035 0.000 0.745 12 L CB -0.177 41.895 42.059 0.021 0.000 0.894 12 L HN -0.014 nan 8.230 nan 0.000 0.432 13 E N -0.195 120.054 120.200 0.082 0.000 2.130 13 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 13 E C 1.638 178.313 176.600 0.125 0.000 0.998 13 E CA 1.769 58.240 56.400 0.118 0.000 0.806 13 E CB 0.021 29.796 29.700 0.124 0.000 0.738 13 E HN 0.534 nan 8.360 nan 0.000 0.459 14 D N 0.718 121.174 120.400 0.093 0.000 2.117 14 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 14 D C 1.544 177.896 176.300 0.087 0.000 0.987 14 D CA 1.162 55.213 54.000 0.084 0.000 0.829 14 D CB -0.277 40.559 40.800 0.061 0.000 0.961 14 D HN 0.285 nan 8.370 nan 0.000 0.460 15 D N 0.811 121.257 120.400 0.076 0.000 2.178 15 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 15 D C 2.018 178.382 176.300 0.107 0.000 0.980 15 D CA 0.822 54.864 54.000 0.070 0.000 0.842 15 D CB -0.144 40.683 40.800 0.046 0.000 0.948 15 D HN 0.122 nan 8.370 nan 0.000 0.472 16 A N 1.020 123.927 122.820 0.144 0.000 1.841 16 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 16 A C 2.414 180.220 177.584 0.369 0.000 1.195 16 A CA 0.881 53.076 52.037 0.264 0.000 0.611 16 A CB -0.907 18.237 19.000 0.240 0.000 0.835 16 A HN 0.168 nan 8.150 nan 0.000 0.443 17 L N -0.615 120.772 121.223 0.274 0.000 2.042 17 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 17 L C 2.658 179.562 176.870 0.057 0.000 1.076 17 L CA 1.813 56.733 54.840 0.133 0.000 0.749 17 L CB -0.727 41.400 42.059 0.113 0.000 0.893 17 L HN 0.503 nan 8.230 nan 0.000 0.432 18 E N 0.112 120.357 120.200 0.075 0.000 2.070 18 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 18 E C 2.295 178.917 176.600 0.037 0.000 1.004 18 E CA 1.359 57.787 56.400 0.046 0.000 0.805 18 E CB -0.239 29.491 29.700 0.050 0.000 0.744 18 E HN 0.529 nan 8.360 nan 0.000 0.451 19 A N 1.104 123.966 122.820 0.071 0.000 1.940 19 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 19 A C 2.162 179.769 177.584 0.038 0.000 1.176 19 A CA 1.169 53.250 52.037 0.074 0.000 0.631 19 A CB -0.543 18.535 19.000 0.129 0.000 0.814 19 A HN 0.224 nan 8.150 nan 0.000 0.446 20 L N 0.252 121.473 121.223 -0.004 0.000 2.046 20 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 20 L C 2.223 179.016 176.870 -0.129 0.000 1.077 20 L CA 2.407 57.147 54.840 -0.168 0.000 0.747 20 L CB -0.688 41.093 42.059 -0.464 0.000 0.896 20 L HN 0.541 nan 8.230 nan 0.000 0.432 21 E N -0.746 119.398 120.200 -0.093 0.000 2.077 21 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 21 E C 2.144 178.710 176.600 -0.056 0.000 0.989 21 E CA 1.740 58.090 56.400 -0.084 0.000 0.800 21 E CB -0.386 29.276 29.700 -0.063 0.000 0.746 21 E HN 0.582 nan 8.360 nan 0.000 0.452 22 V N -1.107 118.789 119.914 -0.030 0.000 2.809 22 V HA -0.016 4.104 4.120 -0.000 0.000 0.256 22 V C 2.182 178.265 176.094 -0.019 0.000 1.080 22 V CA 1.376 63.666 62.300 -0.018 0.000 1.102 22 V CB -0.502 31.320 31.823 -0.002 0.000 0.705 22 V HN 0.181 nan 8.190 nan 0.000 0.475 23 A N 2.555 125.360 122.820 -0.024 0.000 1.873 23 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 23 A C 2.427 179.992 177.584 -0.032 0.000 1.186 23 A CA 1.840 53.865 52.037 -0.020 0.000 0.616 23 A CB -0.530 18.458 19.000 -0.020 0.000 0.823 23 A HN 0.751 nan 8.150 nan 0.000 0.442 24 R N -0.268 120.200 120.500 -0.053 0.000 2.120 24 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 24 R C 1.073 177.350 176.300 -0.039 0.000 1.123 24 R CA 1.665 57.733 56.100 -0.054 0.000 0.975 24 R CB -0.563 29.691 30.300 -0.077 0.000 0.866 24 R HN 0.400 nan 8.270 nan 0.000 0.446 25 D N 0.313 120.692 120.400 -0.036 0.000 2.149 25 D HA -0.029 4.611 4.640 -0.000 0.000 0.206 25 D C 1.590 177.880 176.300 -0.017 0.000 0.967 25 D CA 1.634 55.618 54.000 -0.026 0.000 0.848 25 D CB -0.030 40.755 40.800 -0.026 0.000 0.998 25 D HN 0.259 nan 8.370 nan 0.000 0.474 26 T N -0.128 114.418 114.554 -0.014 0.000 2.976 26 T HA 0.175 4.525 4.350 -0.000 0.000 0.257 26 T C 1.218 175.915 174.700 -0.005 0.000 1.051 26 T CA 0.809 62.905 62.100 -0.007 0.000 1.141 26 T CB 0.387 69.253 68.868 -0.004 0.000 0.881 26 T HN 0.142 nan 8.240 nan 0.000 0.461 27 G N 0.627 109.423 108.800 -0.006 0.000 3.175 27 G HA2 0.708 4.668 3.960 -0.000 0.000 0.153 27 G HA3 0.708 4.668 3.960 -0.000 0.000 0.153 27 G C -1.292 173.604 174.900 -0.006 0.000 1.216 27 G CA -0.196 44.903 45.100 -0.002 0.000 0.943 27 G HN 0.474 nan 8.290 nan 0.000 0.611 28 A N -0.895 121.924 122.820 -0.002 0.000 2.371 28 A HA 0.754 5.074 4.320 -0.000 0.000 0.311 28 A C -0.717 176.864 177.584 -0.005 0.000 1.068 28 A CA -0.342 51.692 52.037 -0.005 0.000 0.744 28 A CB 1.688 20.688 19.000 0.000 0.000 1.239 28 A HN 1.928 nan 8.150 nan 0.000 0.435 29 V N -0.811 119.094 119.914 -0.016 0.000 2.925 29 V HA 0.781 4.901 4.120 -0.000 0.000 0.311 29 V C -1.185 174.899 176.094 -0.017 0.000 1.104 29 V CA -1.166 61.121 62.300 -0.021 0.000 0.954 29 V CB 2.101 33.889 31.823 -0.059 0.000 1.022 29 V HN 0.675 nan 8.190 nan 0.000 0.427 30 K N 2.816 123.212 120.400 -0.006 0.000 2.235 30 K HA 0.560 4.880 4.320 -0.000 0.000 0.266 30 K C -0.831 175.765 176.600 -0.007 0.000 0.980 30 K CA -0.379 55.907 56.287 -0.001 0.000 0.849 30 K CB 1.949 34.457 32.500 0.013 0.000 1.098 30 K HN 0.857 nan 8.250 nan 0.000 0.445 31 K N 0.870 121.263 120.400 -0.012 0.000 2.235 31 K HA 0.677 4.997 4.320 -0.000 0.000 0.266 31 K C 0.039 176.639 176.600 0.001 0.000 0.980 31 K CA -0.861 55.418 56.287 -0.013 0.000 0.849 31 K CB 1.528 34.014 32.500 -0.023 0.000 1.098 31 K HN 0.746 nan 8.250 nan 0.000 0.445 32 G N 1.257 110.062 108.800 0.008 0.000 2.742 32 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 32 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 32 G C 0.401 175.313 174.900 0.020 0.000 1.220 32 G CA -0.657 44.451 45.100 0.014 0.000 0.783 32 G HN 0.446 nan 8.290 nan 0.000 0.646 33 T N 1.326 115.894 114.554 0.023 0.000 2.720 33 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 33 T C 2.301 177.029 174.700 0.048 0.000 1.037 33 T CA 1.999 64.117 62.100 0.030 0.000 1.144 33 T CB -0.247 68.645 68.868 0.041 0.000 0.864 33 T HN 0.631 nan 8.240 nan 0.000 0.444 34 N N 1.062 119.787 118.700 0.040 0.000 2.043 34 N HA -0.119 4.621 4.740 -0.000 0.000 0.193 34 N C 1.859 177.389 175.510 0.034 0.000 1.037 34 N CA 1.596 54.669 53.050 0.038 0.000 0.851 34 N CB -0.209 38.290 38.487 0.020 0.000 1.027 34 N HN 0.499 nan 8.380 nan 0.000 0.422 35 E N -1.039 119.176 120.200 0.024 0.000 2.110 35 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 35 E C 1.738 178.353 176.600 0.025 0.000 0.988 35 E CA 1.448 57.860 56.400 0.020 0.000 0.804 35 E CB -0.175 29.533 29.700 0.014 0.000 0.745 35 E HN 0.434 nan 8.360 nan 0.000 0.458 36 T N 0.586 115.156 114.554 0.027 0.000 2.708 36 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 36 T C 2.036 176.751 174.700 0.025 0.000 1.037 36 T CA 1.715 63.831 62.100 0.027 0.000 1.146 36 T CB -0.431 68.450 68.868 0.021 0.000 0.865 36 T HN 0.186 nan 8.240 nan 0.000 0.435 37 T N 2.363 116.941 114.554 0.041 0.000 2.699 37 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 37 T C 1.953 176.683 174.700 0.049 0.000 1.036 37 T CA 1.188 63.328 62.100 0.067 0.000 1.147 37 T CB -0.237 68.729 68.868 0.164 0.000 0.862 37 T HN 0.478 nan 8.240 nan 0.000 0.446 38 K N 1.053 121.476 120.400 0.039 0.000 2.209 38 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 38 K C 2.735 179.350 176.600 0.025 0.000 1.048 38 K CA 1.100 57.404 56.287 0.028 0.000 0.940 38 K CB -0.157 32.356 32.500 0.022 0.000 0.729 38 K HN 0.198 nan 8.250 nan 0.000 0.451 39 S N 1.693 117.408 115.700 0.026 0.000 2.343 39 S HA -0.089 4.381 4.470 -0.000 0.000 0.219 39 S C 2.021 176.637 174.600 0.027 0.000 1.033 39 S CA 1.065 59.281 58.200 0.026 0.000 1.014 39 S CB -0.266 62.953 63.200 0.031 0.000 0.915 39 S HN 0.202 nan 8.310 nan 0.000 0.435 40 I N 1.771 122.357 120.570 0.027 0.000 2.248 40 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 40 I C 2.441 178.574 176.117 0.026 0.000 1.107 40 I CA 1.443 62.758 61.300 0.025 0.000 1.373 40 I CB -0.538 37.470 38.000 0.013 0.000 1.055 40 I HN 0.392 nan 8.210 nan 0.000 0.418 41 E N 0.638 120.854 120.200 0.027 0.000 2.072 41 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 41 E C 2.099 178.711 176.600 0.020 0.000 0.982 41 E CA 0.749 57.164 56.400 0.024 0.000 0.803 41 E CB -0.059 29.656 29.700 0.025 0.000 0.755 41 E HN 0.455 nan 8.360 nan 0.000 0.453 42 R N -0.247 120.265 120.500 0.019 0.000 2.313 42 R HA 0.067 4.407 4.340 -0.000 0.000 0.199 42 R C 1.270 177.580 176.300 0.017 0.000 0.958 42 R CA 0.506 56.616 56.100 0.016 0.000 1.047 42 R CB 0.254 30.563 30.300 0.015 0.000 0.955 42 R HN 0.287 nan 8.270 nan 0.000 0.481 43 G N 0.579 109.391 108.800 0.020 0.000 2.220 43 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.269 43 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.269 43 G C 0.977 175.890 174.900 0.021 0.000 0.977 43 G CA 0.842 45.954 45.100 0.020 0.000 0.634 43 G HN 0.493 nan 8.290 nan 0.000 0.539 44 S N -0.401 115.311 115.700 0.021 0.000 2.603 44 S HA 0.567 5.037 4.470 -0.000 0.000 0.229 44 S C 1.203 175.820 174.600 0.028 0.000 0.972 44 S CA 1.185 59.397 58.200 0.021 0.000 0.935 44 S CB 0.158 63.369 63.200 0.019 0.000 0.769 44 S HN 1.862 nan 8.310 nan 0.000 0.536 45 A N 0.779 123.619 122.820 0.033 0.000 2.331 45 A HA 0.599 4.919 4.320 -0.000 0.000 0.283 45 A C 0.687 178.298 177.584 0.044 0.000 1.142 45 A CA -0.628 51.436 52.037 0.044 0.000 0.812 45 A CB 0.648 19.678 19.000 0.049 0.000 1.074 45 A HN 0.405 nan 8.150 nan 0.000 0.497 46 E N 0.507 120.738 120.200 0.053 0.000 2.256 46 E HA 0.246 4.596 4.350 -0.000 0.000 0.198 46 E C -0.717 175.911 176.600 0.046 0.000 0.908 46 E CA 0.253 56.679 56.400 0.043 0.000 0.915 46 E CB 0.500 30.225 29.700 0.041 0.000 0.890 46 E HN 0.507 nan 8.360 nan 0.000 0.484 47 L N 0.942 122.215 121.223 0.083 0.000 2.505 47 L HA 0.339 4.679 4.340 -0.000 0.000 0.266 47 L C -1.384 175.581 176.870 0.158 0.000 0.954 47 L CA -1.039 53.843 54.840 0.071 0.000 0.852 47 L CB 1.989 44.091 42.059 0.071 0.000 1.282 47 L HN -0.130 nan 8.230 nan 0.000 0.403 48 V N 0.933 120.905 119.914 0.096 0.000 2.513 48 V HA 0.681 4.801 4.120 -0.000 0.000 0.299 48 V C -0.704 175.456 176.094 0.110 0.000 1.035 48 V CA -0.520 61.890 62.300 0.184 0.000 0.889 48 V CB 1.517 33.404 31.823 0.106 0.000 0.988 48 V HN 0.540 nan 8.190 nan 0.000 0.440 49 F N 2.779 122.766 119.950 0.061 0.000 2.443 49 F HA 0.798 5.325 4.527 -0.000 0.000 0.335 49 F C 0.136 175.989 175.800 0.089 0.000 1.104 49 F CA -0.946 57.105 58.000 0.086 0.000 1.013 49 F CB 2.107 41.154 39.000 0.077 0.000 1.136 49 F HN 0.378 nan 8.300 nan 0.000 0.470 50 V N 2.901 122.997 119.914 0.304 0.000 2.525 50 V HA 0.694 4.814 4.120 -0.000 0.000 0.299 50 V C -0.088 176.235 176.094 0.381 0.000 1.034 50 V CA -1.127 61.350 62.300 0.295 0.000 0.863 50 V CB 1.545 33.552 31.823 0.305 0.000 0.999 50 V HN 0.963 nan 8.190 nan 0.000 0.423 51 A N 3.355 126.328 122.820 0.255 0.000 2.366 51 A HA 0.494 4.814 4.320 -0.000 0.000 0.249 51 A C 0.734 178.444 177.584 0.210 0.000 1.084 51 A CA -0.061 52.102 52.037 0.211 0.000 0.794 51 A CB 0.323 19.407 19.000 0.140 0.000 1.034 51 A HN 0.925 nan 8.150 nan 0.000 0.491 52 E N -0.312 119.950 120.200 0.104 0.000 2.476 52 E HA -0.028 4.322 4.350 -0.000 0.000 0.199 52 E C -0.482 176.111 176.600 -0.010 0.000 1.021 52 E CA 0.334 56.717 56.400 -0.030 0.000 0.907 52 E CB 0.317 29.918 29.700 -0.165 0.000 0.974 52 E HN 0.809 nan 8.360 nan 0.000 0.489 53 D N 0.803 121.228 120.400 0.040 0.000 2.895 53 D HA 0.046 4.686 4.640 -0.000 0.000 0.258 53 D C -0.147 176.186 176.300 0.055 0.000 1.311 53 D CA -0.305 53.713 54.000 0.030 0.000 0.843 53 D CB 0.041 40.855 40.800 0.024 0.000 1.055 53 D HN -0.213 nan 8.370 nan 0.000 0.486 54 V N 0.805 120.777 119.914 0.096 0.000 2.439 54 V HA 0.364 4.484 4.120 -0.000 0.000 0.282 54 V C 0.054 176.195 176.094 0.078 0.000 1.039 54 V CA -0.411 61.940 62.300 0.085 0.000 0.913 54 V CB 1.466 33.341 31.823 0.086 0.000 0.983 54 V HN 0.265 nan 8.190 nan 0.000 0.460 55 Q N 5.019 124.847 119.800 0.047 0.000 2.263 55 Q HA 0.475 4.815 4.340 -0.000 0.000 0.266 55 Q C -2.749 173.266 176.000 0.025 0.000 1.002 55 Q CA -1.415 54.410 55.803 0.037 0.000 0.790 55 Q CB 2.637 31.391 28.738 0.026 0.000 1.272 55 Q HN 0.645 nan 8.270 nan 0.000 0.435 56 P HA 0.247 nan 4.420 nan 0.000 0.274 56 P C 0.105 177.428 177.300 0.038 0.000 1.237 56 P CA -0.212 62.904 63.100 0.027 0.000 0.793 56 P CB 0.837 32.546 31.700 0.016 0.000 0.977 57 E N 0.143 120.382 120.200 0.066 0.000 2.347 57 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 57 E C 1.259 177.860 176.600 0.001 0.000 1.008 57 E CA 0.678 57.139 56.400 0.102 0.000 0.852 57 E CB -0.002 29.836 29.700 0.230 0.000 0.783 57 E HN 0.524 nan 8.360 nan 0.000 0.505 58 E N 0.866 121.072 120.200 0.010 0.000 2.130 58 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 58 E C 1.789 178.382 176.600 -0.012 0.000 0.998 58 E CA 0.902 57.299 56.400 -0.004 0.000 0.806 58 E CB -0.132 29.565 29.700 -0.005 0.000 0.738 58 E HN 0.311 nan 8.360 nan 0.000 0.459 59 I N -0.249 120.311 120.570 -0.018 0.000 2.399 59 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 59 I C 1.478 177.606 176.117 0.019 0.000 1.146 59 I CA 0.836 62.137 61.300 0.003 0.000 1.412 59 I CB 0.006 38.002 38.000 -0.006 0.000 1.076 59 I HN 0.036 nan 8.210 nan 0.000 0.432 60 V N -0.802 119.025 119.914 -0.145 0.000 3.539 60 V HA 0.038 4.158 4.120 -0.000 0.000 0.262 60 V C 2.024 177.853 176.094 -0.441 0.000 1.381 60 V CA 0.152 62.243 62.300 -0.348 0.000 1.060 60 V CB 0.388 31.875 31.823 -0.560 0.000 0.842 60 V HN 0.237 nan 8.190 nan 0.000 0.445 61 M N 1.322 120.723 119.600 -0.331 0.000 2.186 61 M HA -0.333 4.147 4.480 -0.000 0.000 0.249 61 M C 2.267 178.524 176.300 -0.070 0.000 1.081 61 M CA 2.788 57.990 55.300 -0.164 0.000 1.072 61 M CB -1.067 31.536 32.600 0.005 0.000 1.318 61 M HN 0.696 nan 8.290 nan 0.000 0.405 62 H N 0.186 119.169 119.070 -0.146 0.000 2.457 62 H HA -0.031 4.525 4.556 0.000 0.000 0.294 62 H C 1.907 177.150 175.328 -0.141 0.000 1.064 62 H CA 1.104 57.086 56.048 -0.110 0.000 1.330 62 H CB -0.819 28.893 29.762 -0.083 0.000 1.395 62 H HN 0.319 nan 8.280 nan 0.000 0.541 63 I N 2.320 122.457 120.570 -0.722 0.000 2.065 63 I HA -0.238 3.932 4.170 -0.000 0.000 0.236 63 I C -0.271 175.544 176.117 -0.504 0.000 1.028 63 I CA 1.473 62.415 61.300 -0.597 0.000 1.299 63 I CB -2.361 35.309 38.000 -0.550 0.000 1.015 63 I HN 0.253 nan 8.210 nan 0.000 0.396 64 P HA -0.246 nan 4.420 nan 0.000 0.210 64 P C 1.744 178.892 177.300 -0.254 0.000 1.151 64 P CA 1.965 64.654 63.100 -0.685 0.000 0.949 64 P CB -0.172 31.363 31.700 -0.275 0.000 0.786 65 E N -1.019 119.132 120.200 -0.081 0.000 2.130 65 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 65 E C 1.906 178.508 176.600 0.003 0.000 0.998 65 E CA 0.871 57.276 56.400 0.008 0.000 0.806 65 E CB -0.575 29.144 29.700 0.031 0.000 0.738 65 E HN -0.028 nan 8.360 nan 0.000 0.459 66 L N 0.751 121.954 121.223 -0.034 0.000 2.012 66 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 66 L C 2.253 179.122 176.870 -0.003 0.000 1.073 66 L CA 2.307 57.142 54.840 -0.008 0.000 0.748 66 L CB -0.731 41.324 42.059 -0.008 0.000 0.891 66 L HN 0.165 nan 8.230 nan 0.000 0.431 67 A N -1.224 121.573 122.820 -0.039 0.000 1.969 67 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 67 A C 1.973 179.635 177.584 0.130 0.000 1.169 67 A CA 1.594 53.659 52.037 0.047 0.000 0.635 67 A CB -0.667 18.374 19.000 0.069 0.000 0.810 67 A HN 0.536 nan 8.150 nan 0.000 0.445 68 D N 0.325 120.814 120.400 0.148 0.000 2.097 68 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 68 D C 1.724 178.075 176.300 0.085 0.000 0.984 68 D CA 1.596 55.688 54.000 0.153 0.000 0.826 68 D CB -0.428 40.471 40.800 0.165 0.000 0.973 68 D HN 0.859 nan 8.370 nan 0.000 0.460 69 E N 0.203 120.441 120.200 0.063 0.000 2.485 69 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 69 E C 0.846 177.469 176.600 0.038 0.000 1.098 69 E CA 0.424 56.851 56.400 0.045 0.000 0.878 69 E CB 0.154 29.877 29.700 0.038 0.000 0.939 69 E HN -0.011 nan 8.360 nan 0.000 0.503 70 K N -0.331 120.095 120.400 0.044 0.000 2.483 70 K HA 0.141 4.461 4.320 -0.000 0.000 0.206 70 K C 1.004 177.626 176.600 0.038 0.000 1.086 70 K CA 0.405 56.714 56.287 0.037 0.000 1.052 70 K CB 1.347 33.868 32.500 0.035 0.000 0.904 70 K HN 0.298 nan 8.250 nan 0.000 0.557 71 G N 1.544 110.370 108.800 0.044 0.000 2.270 71 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.268 71 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.268 71 G C 0.426 175.348 174.900 0.037 0.000 0.982 71 G CA 0.663 45.783 45.100 0.033 0.000 0.628 71 G HN 0.137 nan 8.290 nan 0.000 0.544 72 V N 2.556 122.503 119.914 0.057 0.000 2.599 72 V HA 0.320 4.440 4.120 -0.000 0.000 0.300 72 V C -1.249 174.901 176.094 0.093 0.000 1.034 72 V CA -0.445 61.893 62.300 0.064 0.000 1.115 72 V CB 1.064 32.928 31.823 0.069 0.000 0.934 72 V HN 0.183 nan 8.190 nan 0.000 0.485 73 P HA 0.510 nan 4.420 nan 0.000 0.282 73 P C -1.054 176.260 177.300 0.023 0.000 1.249 73 P CA -0.244 62.826 63.100 -0.049 0.000 0.806 73 P CB 0.678 32.317 31.700 -0.102 0.000 0.984 74 F N 1.067 120.929 119.950 -0.147 0.000 2.619 74 F HA 0.777 5.304 4.527 0.000 0.000 0.308 74 F C -1.585 174.054 175.800 -0.268 0.000 1.097 74 F CA -1.337 56.532 58.000 -0.217 0.000 0.953 74 F CB 1.206 40.086 39.000 -0.200 0.000 1.287 74 F HN 0.188 nan 8.300 nan 0.000 0.446 75 I N 2.580 123.054 120.570 -0.160 0.000 2.730 75 I HA 0.581 4.751 4.170 -0.000 0.000 0.298 75 I C -1.688 174.381 176.117 -0.080 0.000 1.089 75 I CA -1.046 60.144 61.300 -0.184 0.000 1.041 75 I CB 2.186 39.988 38.000 -0.329 0.000 1.235 75 I HN 0.724 nan 8.210 nan 0.000 0.423 76 F N 5.413 125.481 119.950 0.197 0.000 2.399 76 F HA 0.575 5.102 4.527 -0.000 0.000 0.334 76 F C -0.162 175.718 175.800 0.133 0.000 1.097 76 F CA -0.799 57.285 58.000 0.140 0.000 1.076 76 F CB 1.863 40.895 39.000 0.053 0.000 1.162 76 F HN 0.042 nan 8.300 nan 0.000 0.495 77 V N 2.939 123.077 119.914 0.374 0.000 2.680 77 V HA 0.212 4.332 4.120 -0.000 0.000 0.309 77 V C 0.300 176.504 176.094 0.183 0.000 1.052 77 V CA -0.767 61.690 62.300 0.262 0.000 0.908 77 V CB 1.761 33.753 31.823 0.282 0.000 1.001 77 V HN 0.708 nan 8.190 nan 0.000 0.431 78 E N 1.201 121.478 120.200 0.127 0.000 2.021 78 E HA -0.025 4.325 4.350 -0.000 0.000 0.189 78 E C 0.412 177.052 176.600 0.066 0.000 0.980 78 E CA 0.761 57.203 56.400 0.071 0.000 0.803 78 E CB 0.024 29.755 29.700 0.051 0.000 0.766 78 E HN 0.624 nan 8.360 nan 0.000 0.449 79 Q N 1.429 121.274 119.800 0.075 0.000 2.267 79 Q HA 0.105 4.445 4.340 -0.000 0.000 0.255 79 Q C 0.940 176.988 176.000 0.079 0.000 0.923 79 Q CA 0.007 55.849 55.803 0.064 0.000 0.925 79 Q CB 1.789 30.559 28.738 0.054 0.000 1.195 79 Q HN 0.281 nan 8.270 nan 0.000 0.417 80 Q N 2.497 122.337 119.800 0.067 0.000 2.119 80 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 80 Q C 0.296 176.335 176.000 0.064 0.000 0.972 80 Q CA 1.403 57.247 55.803 0.069 0.000 0.847 80 Q CB 0.476 29.247 28.738 0.055 0.000 0.903 80 Q HN 0.578 nan 8.270 nan 0.000 0.433 81 D N 0.271 120.704 120.400 0.056 0.000 2.277 81 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 81 D C 1.052 177.402 176.300 0.083 0.000 0.962 81 D CA 0.663 54.697 54.000 0.057 0.000 0.865 81 D CB 0.078 40.899 40.800 0.035 0.000 0.939 81 D HN 0.298 nan 8.370 nan 0.000 0.510 82 D N 0.523 120.972 120.400 0.081 0.000 2.123 82 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 82 D C 2.120 178.483 176.300 0.105 0.000 0.976 82 D CA 0.211 54.273 54.000 0.105 0.000 0.831 82 D CB -0.220 40.634 40.800 0.089 0.000 0.974 82 D HN 0.122 nan 8.370 nan 0.000 0.469 83 L N 1.024 122.298 121.223 0.085 0.000 2.046 83 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 83 L C 2.125 178.999 176.870 0.008 0.000 1.077 83 L CA 2.060 56.928 54.840 0.047 0.000 0.747 83 L CB -1.064 41.049 42.059 0.090 0.000 0.896 83 L HN 0.062 nan 8.230 nan 0.000 0.432 84 G N -1.727 107.098 108.800 0.041 0.000 2.459 84 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.217 84 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.217 84 G C 1.594 176.509 174.900 0.026 0.000 1.183 84 G CA 1.097 46.214 45.100 0.028 0.000 0.776 84 G HN 0.623 nan 8.290 nan 0.000 0.552 85 H N 1.187 120.248 119.070 -0.015 0.000 2.352 85 H HA 0.095 4.651 4.556 0.000 0.000 0.299 85 H C 2.648 177.958 175.328 -0.031 0.000 1.097 85 H CA 1.924 57.962 56.048 -0.017 0.000 1.311 85 H CB -0.304 29.455 29.762 -0.006 0.000 1.377 85 H HN 0.297 nan 8.280 nan 0.000 0.504 86 A N 0.549 123.313 122.820 -0.095 0.000 1.933 86 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 86 A C 2.462 179.926 177.584 -0.200 0.000 1.175 86 A CA 1.435 53.378 52.037 -0.155 0.000 0.628 86 A CB -1.110 17.834 19.000 -0.094 0.000 0.814 86 A HN 0.586 nan 8.150 nan 0.000 0.444 87 A N -1.819 120.897 122.820 -0.173 0.000 2.239 87 A HA 0.386 4.706 4.320 -0.000 0.000 0.209 87 A C 1.761 179.263 177.584 -0.138 0.000 1.171 87 A CA 1.292 53.233 52.037 -0.161 0.000 0.768 87 A CB -0.930 17.994 19.000 -0.127 0.000 0.790 87 A HN 1.910 nan 8.150 nan 0.000 0.478 88 G N -1.705 106.990 108.800 -0.175 0.000 2.131 88 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.223 88 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.223 88 G C -0.035 174.807 174.900 -0.098 0.000 0.990 88 G CA 0.192 45.197 45.100 -0.159 0.000 0.671 88 G HN 0.402 nan 8.290 nan 0.000 0.521 89 L N -0.215 120.966 121.223 -0.070 0.000 2.334 89 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 89 L C 1.545 178.431 176.870 0.026 0.000 1.036 89 L CA -0.529 54.300 54.840 -0.018 0.000 0.807 89 L CB 1.525 43.578 42.059 -0.009 0.000 1.231 89 L HN 0.257 nan 8.230 nan 0.000 0.438 90 E N 0.891 121.110 120.200 0.032 0.000 2.285 90 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 90 E C 0.085 176.715 176.600 0.050 0.000 0.997 90 E CA 0.326 56.758 56.400 0.053 0.000 0.845 90 E CB 0.549 30.269 29.700 0.034 0.000 0.782 90 E HN 0.421 nan 8.360 nan 0.000 0.491 91 V N -0.459 119.477 119.914 0.036 0.000 3.267 91 V HA 0.489 4.609 4.120 -0.000 0.000 0.317 91 V C 0.922 177.038 176.094 0.037 0.000 1.131 91 V CA -0.524 61.795 62.300 0.031 0.000 1.031 91 V CB 1.405 33.240 31.823 0.021 0.000 1.159 91 V HN 0.226 nan 8.190 nan 0.000 0.454 92 G N -0.033 108.787 108.800 0.033 0.000 2.588 92 G HA2 0.505 4.465 3.960 -0.000 0.000 0.281 92 G HA3 0.505 4.465 3.960 -0.000 0.000 0.281 92 G C -0.490 174.428 174.900 0.031 0.000 1.236 92 G CA -0.054 45.069 45.100 0.038 0.000 0.969 92 G HN 0.805 nan 8.290 nan 0.000 0.504 93 S N -1.825 113.896 115.700 0.036 0.000 2.603 93 S HA 0.508 4.978 4.470 -0.000 0.000 0.274 93 S C 0.745 175.374 174.600 0.047 0.000 1.168 93 S CA 0.330 58.549 58.200 0.032 0.000 0.963 93 S CB 1.341 64.552 63.200 0.019 0.000 1.078 93 S HN 1.257 nan 8.310 nan 0.000 0.477 94 A N 3.328 126.173 122.820 0.042 0.000 2.014 94 A HA 0.678 4.998 4.320 -0.000 0.000 0.218 94 A C 0.991 178.613 177.584 0.063 0.000 1.163 94 A CA 1.076 53.142 52.037 0.049 0.000 0.652 94 A CB -0.312 18.703 19.000 0.025 0.000 0.808 94 A HN 1.626 nan 8.150 nan 0.000 0.449 95 A N -2.069 120.784 122.820 0.055 0.000 2.589 95 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 95 A C -0.569 177.056 177.584 0.068 0.000 1.062 95 A CA 0.100 52.180 52.037 0.072 0.000 0.686 95 A CB 0.655 19.666 19.000 0.018 0.000 1.282 95 A HN 1.572 nan 8.150 nan 0.000 0.404 96 A N 0.087 122.975 122.820 0.113 0.000 2.527 96 A HA 1.037 5.357 4.320 -0.000 0.000 0.293 96 A C -0.453 177.219 177.584 0.146 0.000 1.117 96 A CA -0.136 51.942 52.037 0.068 0.000 0.723 96 A CB 1.556 20.530 19.000 -0.045 0.000 1.313 96 A HN 2.613 nan 8.150 nan 0.000 0.411 97 A N 0.204 123.080 122.820 0.093 0.000 2.408 97 A HA 0.613 4.933 4.320 -0.000 0.000 0.295 97 A C -1.110 176.530 177.584 0.094 0.000 1.040 97 A CA -0.379 51.738 52.037 0.134 0.000 0.707 97 A CB 1.257 20.307 19.000 0.083 0.000 1.235 97 A HN 1.309 nan 8.150 nan 0.000 0.418 98 V N 2.691 122.697 119.914 0.154 0.000 2.356 98 V HA 0.250 4.370 4.120 -0.000 0.000 0.258 98 V C 0.950 177.089 176.094 0.076 0.000 1.065 98 V CA 0.242 62.603 62.300 0.101 0.000 0.935 98 V CB 0.775 32.698 31.823 0.167 0.000 1.061 98 V HN 0.886 nan 8.190 nan 0.000 0.484 99 T N 4.329 118.910 114.554 0.044 0.000 3.162 99 T HA 0.284 4.634 4.350 -0.000 0.000 0.316 99 T C -0.385 174.331 174.700 0.026 0.000 1.182 99 T CA -0.142 61.978 62.100 0.034 0.000 1.015 99 T CB -1.146 67.737 68.868 0.024 0.000 1.089 99 T HN 0.919 nan 8.240 nan 0.000 0.646 100 D N 2.198 122.616 120.400 0.030 0.000 4.288 100 D HA -0.054 4.586 4.640 -0.000 0.000 0.248 100 D C 0.511 176.825 176.300 0.022 0.000 1.054 100 D CA 0.700 54.714 54.000 0.023 0.000 1.179 100 D CB -1.073 39.736 40.800 0.016 0.000 0.859 100 D HN 0.831 nan 8.370 nan 0.000 0.402 101 A N 1.512 124.349 122.820 0.030 0.000 2.290 101 A HA 0.545 4.865 4.320 -0.000 0.000 0.308 101 A C 1.190 178.784 177.584 0.016 0.000 1.246 101 A CA 0.724 52.778 52.037 0.029 0.000 0.929 101 A CB 0.211 19.233 19.000 0.036 0.000 1.125 101 A HN 1.214 nan 8.150 nan 0.000 0.522 102 G N -3.865 104.943 108.800 0.013 0.000 2.505 102 G HA2 0.632 4.592 3.960 -0.000 0.000 0.292 102 G HA3 0.632 4.592 3.960 -0.000 0.000 0.292 102 G C 0.169 175.073 174.900 0.007 0.000 1.332 102 G CA 0.725 45.830 45.100 0.007 0.000 1.286 102 G HN 2.374 nan 8.290 nan 0.000 0.606 103 A N 0.091 122.915 122.820 0.007 0.000 2.799 103 A HA 0.161 4.481 4.320 -0.000 0.000 0.287 103 A C 1.492 179.082 177.584 0.010 0.000 1.484 103 A CA 2.480 54.521 52.037 0.007 0.000 0.813 103 A CB -1.276 17.726 19.000 0.004 0.000 1.009 103 A HN 2.658 nan 8.150 nan 0.000 0.545 104 A N -2.641 120.188 122.820 0.014 0.000 2.736 104 A HA 0.708 5.028 4.320 -0.000 0.000 0.222 104 A C 1.722 179.319 177.584 0.023 0.000 1.267 104 A CA 1.302 53.351 52.037 0.021 0.000 1.026 104 A CB -0.858 18.159 19.000 0.029 0.000 1.281 104 A HN 2.085 nan 8.150 nan 0.000 0.577 105 A N 0.221 123.052 122.820 0.018 0.000 2.148 105 A HA -0.061 4.259 4.320 -0.000 0.000 0.222 105 A C 1.984 179.574 177.584 0.010 0.000 1.161 105 A CA 2.625 54.671 52.037 0.016 0.000 0.662 105 A CB -0.760 18.247 19.000 0.011 0.000 0.799 105 A HN 0.429 nan 8.150 nan 0.000 0.466 106 T N -0.804 113.755 114.554 0.009 0.000 2.739 106 T HA -0.032 4.318 4.350 -0.000 0.000 0.246 106 T C 1.911 176.614 174.700 0.005 0.000 1.058 106 T CA 1.225 63.328 62.100 0.004 0.000 1.184 106 T CB -0.731 68.139 68.868 0.004 0.000 0.887 106 T HN 0.124 nan 8.240 nan 0.000 0.408 107 V N 2.621 122.541 119.914 0.010 0.000 2.277 107 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 107 V C 2.486 178.589 176.094 0.015 0.000 1.067 107 V CA 1.917 64.225 62.300 0.013 0.000 1.047 107 V CB -1.063 30.773 31.823 0.022 0.000 0.649 107 V HN 0.333 nan 8.190 nan 0.000 0.447 108 L N 0.699 121.937 121.223 0.025 0.000 1.955 108 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 108 L C 2.531 179.401 176.870 -0.001 0.000 1.072 108 L CA 2.719 57.577 54.840 0.030 0.000 0.755 108 L CB -1.133 40.954 42.059 0.047 0.000 0.888 108 L HN 0.500 nan 8.230 nan 0.000 0.432 109 E N -0.563 119.635 120.200 -0.004 0.000 2.169 109 E HA -0.323 4.027 4.350 -0.000 0.000 0.202 109 E C 1.901 178.481 176.600 -0.034 0.000 1.016 109 E CA 2.114 58.503 56.400 -0.019 0.000 0.817 109 E CB -0.198 29.494 29.700 -0.013 0.000 0.736 109 E HN 0.777 nan 8.360 nan 0.000 0.462 110 E N -0.048 120.135 120.200 -0.027 0.000 2.216 110 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 110 E C 2.226 178.795 176.600 -0.051 0.000 0.988 110 E CA 0.809 57.187 56.400 -0.036 0.000 0.834 110 E CB -0.006 29.680 29.700 -0.024 0.000 0.772 110 E HN 0.424 nan 8.360 nan 0.000 0.479 111 I N 1.372 121.914 120.570 -0.047 0.000 2.252 111 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 111 I C 2.605 178.653 176.117 -0.114 0.000 1.102 111 I CA 0.817 62.076 61.300 -0.068 0.000 1.385 111 I CB -0.367 37.603 38.000 -0.049 0.000 1.064 111 I HN 0.069 nan 8.210 nan 0.000 0.414 112 A N 0.821 123.575 122.820 -0.110 0.000 1.940 112 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 112 A C 1.951 179.445 177.584 -0.150 0.000 1.176 112 A CA 2.178 54.130 52.037 -0.140 0.000 0.631 112 A CB -0.581 18.358 19.000 -0.101 0.000 0.814 112 A HN 0.397 nan 8.150 nan 0.000 0.446 113 D N -0.239 120.093 120.400 -0.113 0.000 2.103 113 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 113 D C 1.878 178.101 176.300 -0.129 0.000 0.978 113 D CA 1.323 55.258 54.000 -0.109 0.000 0.829 113 D CB -0.357 40.397 40.800 -0.076 0.000 0.981 113 D HN 0.491 nan 8.370 nan 0.000 0.464 114 K N 0.682 121.011 120.400 -0.119 0.000 2.103 114 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 114 K C 2.225 178.714 176.600 -0.185 0.000 1.048 114 K CA 0.695 56.908 56.287 -0.124 0.000 0.930 114 K CB -0.027 32.417 32.500 -0.094 0.000 0.716 114 K HN 0.020 nan 8.250 nan 0.000 0.444 115 V N 1.643 121.412 119.914 -0.242 0.000 2.323 115 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 115 V C 2.176 178.007 176.094 -0.437 0.000 1.041 115 V CA 1.512 63.578 62.300 -0.390 0.000 1.025 115 V CB -0.357 31.208 31.823 -0.431 0.000 0.656 115 V HN 0.263 nan 8.190 nan 0.000 0.451 116 E N 0.342 120.344 120.200 -0.331 0.000 2.147 116 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 116 E C 2.164 178.624 176.600 -0.233 0.000 1.005 116 E CA 1.680 57.914 56.400 -0.277 0.000 0.810 116 E CB -0.137 29.450 29.700 -0.190 0.000 0.736 116 E HN 0.719 nan 8.360 nan 0.000 0.460 117 E N 0.124 120.203 120.200 -0.202 0.000 2.158 117 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 117 E C 1.804 178.298 176.600 -0.177 0.000 0.982 117 E CA 0.057 56.364 56.400 -0.154 0.000 0.823 117 E CB -0.020 29.610 29.700 -0.118 0.000 0.766 117 E HN 0.025 nan 8.360 nan 0.000 0.468 118 L N 1.127 122.198 121.223 -0.252 0.000 2.633 118 L HA -0.031 4.309 4.340 -0.000 0.000 0.235 118 L C 0.786 177.469 176.870 -0.313 0.000 1.163 118 L CA 0.723 55.399 54.840 -0.274 0.000 0.859 118 L CB -0.795 41.043 42.059 -0.367 0.000 0.973 118 L HN 0.074 nan 8.230 nan 0.000 0.451 119 R N 0.000 120.328 120.500 -0.286 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 119 R CA 0.000 55.979 56.100 -0.202 0.000 0.921 119 R CB 0.000 30.250 30.300 -0.082 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535