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 3aev_1_B DATA FIRST_RESID 26 DATA SEQUENCE DEWEEFFKQE EYVKIPKDRI AVLIGKKGQT KKEIEKRTKT KITIDSETGE DATA SEQUENCE VWITSTKETE DPLAVWKARD IVLAIGRGFS PERAFRLLNE GEYLEIINLT DATA SEQUENCE DIIXXXXXXA LPRVRGRIIG RKGRTRQIIE EMSGASVSVY GKTVAIIGNP DATA SEQUENCE IQIEIAKTAI EKLARGSPHG SVYRYLERRK KDL 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.436 176.300 0.227 0.000 2.045 26 D CA 0.000 54.115 54.000 0.192 0.000 0.868 26 D CB 0.000 40.873 40.800 0.121 0.000 0.688 27 E N -0.016 120.341 120.200 0.261 0.000 2.038 27 E HA -0.117 4.270 4.350 0.061 0.000 0.195 27 E C 1.758 178.623 176.600 0.442 0.000 1.000 27 E CA 1.982 58.577 56.400 0.324 0.000 0.803 27 E CB -0.274 29.561 29.700 0.224 0.000 0.750 27 E HN 0.437 nan 8.360 nan 0.000 0.448 28 W N 1.527 122.990 121.300 0.272 0.000 2.354 28 W HA -0.173 4.509 4.660 0.037 0.000 0.315 28 W C 2.123 178.804 176.519 0.271 0.000 1.206 28 W CA 2.071 59.634 57.345 0.363 0.000 1.290 28 W CB -0.438 29.171 29.460 0.248 0.000 1.152 28 W HN 0.150 nan 8.180 nan 0.000 0.489 29 E N -0.055 120.259 120.200 0.190 0.000 2.086 29 E HA -0.339 4.048 4.350 0.061 0.000 0.205 29 E C 2.048 178.531 176.600 -0.195 0.000 1.027 29 E CA 2.385 58.723 56.400 -0.103 0.000 0.830 29 E CB -0.348 29.403 29.700 0.085 0.000 0.751 29 E HN 0.438 nan 8.360 nan 0.000 0.456 30 E N -1.465 118.687 120.200 -0.081 0.000 2.208 30 E HA -0.107 4.280 4.350 0.061 0.000 0.193 30 E C 1.472 177.791 176.600 -0.469 0.000 0.988 30 E CA 0.701 56.956 56.400 -0.240 0.000 0.828 30 E CB 0.131 29.705 29.700 -0.209 0.000 0.763 30 E HN 0.300 nan 8.360 nan 0.000 0.478 31 F N -2.189 117.531 119.950 -0.383 0.000 2.727 31 F HA 0.197 4.738 4.527 0.025 0.000 0.302 31 F C 1.142 176.391 175.800 -0.917 0.000 1.107 31 F CA 0.083 57.663 58.000 -0.700 0.000 1.277 31 F CB 0.601 39.010 39.000 -0.984 0.000 1.079 31 F HN -0.058 nan 8.300 nan 0.000 0.594 32 F N -0.918 118.924 119.950 -0.180 0.000 2.729 32 F HA 0.215 4.776 4.527 0.056 0.000 0.304 32 F C 0.881 176.396 175.800 -0.475 0.000 1.008 32 F CA -0.591 57.242 58.000 -0.280 0.000 1.188 32 F CB 0.018 38.906 39.000 -0.188 0.000 0.980 32 F HN -0.490 nan 8.300 nan 0.000 0.627 33 K N 2.841 122.797 120.400 -0.740 0.000 2.473 33 K HA -0.052 4.305 4.320 0.061 0.000 0.277 33 K C -0.269 176.189 176.600 -0.237 0.000 1.052 33 K CA 0.250 56.119 56.287 -0.696 0.000 1.114 33 K CB 0.326 32.362 32.500 -0.774 0.000 0.869 33 K HN 0.027 nan 8.250 nan 0.000 0.481 34 Q N 3.752 123.490 119.800 -0.103 0.000 2.241 34 Q HA 0.177 4.554 4.340 0.061 0.000 0.254 34 Q C -0.620 175.305 176.000 -0.125 0.000 0.917 34 Q CA -0.241 55.525 55.803 -0.061 0.000 0.919 34 Q CB 1.738 30.475 28.738 -0.002 0.000 1.237 34 Q HN 0.743 nan 8.270 nan 0.000 0.434 35 E N 1.126 121.266 120.200 -0.101 0.000 2.292 35 E HA 0.581 4.968 4.350 0.061 0.000 0.272 35 E C -0.896 175.668 176.600 -0.061 0.000 0.881 35 E CA -0.829 55.534 56.400 -0.061 0.000 0.754 35 E CB 2.105 31.820 29.700 0.026 0.000 1.201 35 E HN 0.225 nan 8.360 nan 0.000 0.425 36 E N 1.781 121.940 120.200 -0.069 0.000 2.277 36 E HA 0.318 4.705 4.350 0.061 0.000 0.266 36 E C -1.733 174.899 176.600 0.054 0.000 0.901 36 E CA -0.868 55.506 56.400 -0.044 0.000 0.782 36 E CB 2.599 32.182 29.700 -0.195 0.000 1.228 36 E HN 0.632 nan 8.360 nan 0.000 0.424 37 Y N 1.914 122.137 120.300 -0.129 0.000 2.338 37 Y HA 0.484 5.072 4.550 0.063 0.000 0.333 37 Y C -0.783 174.973 175.900 -0.241 0.000 0.968 37 Y CA -0.669 57.267 58.100 -0.272 0.000 1.123 37 Y CB 0.949 39.259 38.460 -0.250 0.000 1.165 37 Y HN 0.349 nan 8.280 nan 0.000 0.452 38 V N 2.363 121.838 119.914 -0.731 0.000 3.156 38 V HA 0.688 4.845 4.120 0.061 0.000 0.311 38 V C -1.577 174.018 176.094 -0.832 0.000 1.208 38 V CA -1.334 60.548 62.300 -0.697 0.000 1.063 38 V CB 2.144 33.767 31.823 -0.332 0.000 1.098 38 V HN 0.746 nan 8.190 nan 0.000 0.452 39 K N 1.506 121.589 120.400 -0.527 0.000 2.613 39 K HA 0.659 5.016 4.320 0.061 0.000 0.248 39 K C -1.010 175.467 176.600 -0.205 0.000 0.959 39 K CA -0.645 55.416 56.287 -0.376 0.000 0.855 39 K CB 1.608 33.908 32.500 -0.334 0.000 1.143 39 K HN 0.926 nan 8.250 nan 0.000 0.437 40 I N 0.913 121.392 120.570 -0.152 0.000 2.498 40 I HA 0.631 4.838 4.170 0.061 0.000 0.301 40 I C -2.258 173.832 176.117 -0.046 0.000 0.984 40 I CA -2.647 58.601 61.300 -0.087 0.000 1.204 40 I CB 1.273 39.225 38.000 -0.080 0.000 1.362 40 I HN 0.410 nan 8.210 nan 0.000 0.471 41 P HA 0.022 nan 4.420 nan 0.000 0.266 41 P C -0.178 177.137 177.300 0.026 0.000 1.186 41 P CA 0.040 63.159 63.100 0.032 0.000 0.767 41 P CB 0.690 32.459 31.700 0.115 0.000 0.820 42 K N 1.719 122.135 120.400 0.027 0.000 2.044 42 K HA -0.198 4.158 4.320 0.061 0.000 0.210 42 K C 1.325 177.942 176.600 0.028 0.000 1.049 42 K CA 2.317 58.618 56.287 0.022 0.000 0.927 42 K CB -0.538 31.974 32.500 0.021 0.000 0.713 42 K HN 0.619 nan 8.250 nan 0.000 0.443 43 D N -0.496 119.934 120.400 0.051 0.000 2.352 43 D HA -0.077 4.600 4.640 0.061 0.000 0.232 43 D C 0.986 177.306 176.300 0.032 0.000 1.055 43 D CA 0.375 54.406 54.000 0.051 0.000 0.891 43 D CB 0.179 41.019 40.800 0.068 0.000 0.897 43 D HN -0.016 nan 8.370 nan 0.000 0.529 44 R N -0.079 120.425 120.500 0.008 0.000 2.308 44 R HA 0.306 4.683 4.340 0.061 0.000 0.202 44 R C 1.974 178.251 176.300 -0.037 0.000 0.898 44 R CA -0.124 55.946 56.100 -0.049 0.000 1.046 44 R CB -0.222 30.013 30.300 -0.109 0.000 1.026 44 R HN 0.319 nan 8.270 nan 0.000 0.512 45 I N 1.047 121.608 120.570 -0.015 0.000 2.151 45 I HA -0.311 3.896 4.170 0.061 0.000 0.243 45 I C 2.508 178.621 176.117 -0.007 0.000 1.080 45 I CA 1.710 63.005 61.300 -0.008 0.000 1.339 45 I CB -0.541 37.463 38.000 0.006 0.000 1.039 45 I HN 0.057 nan 8.210 nan 0.000 0.409 46 A N 0.588 123.406 122.820 -0.004 0.000 1.903 46 A HA -0.206 4.150 4.320 0.061 0.000 0.219 46 A C 2.431 180.008 177.584 -0.012 0.000 1.191 46 A CA 2.415 54.450 52.037 -0.002 0.000 0.638 46 A CB -1.141 17.860 19.000 0.001 0.000 0.823 46 A HN 0.281 nan 8.150 nan 0.000 0.451 47 V N -0.455 119.443 119.914 -0.027 0.000 2.358 47 V HA -0.205 3.952 4.120 0.061 0.000 0.246 47 V C 2.462 178.529 176.094 -0.045 0.000 1.047 47 V CA 1.796 64.071 62.300 -0.041 0.000 1.035 47 V CB -0.864 30.919 31.823 -0.066 0.000 0.658 47 V HN 0.580 nan 8.190 nan 0.000 0.452 48 L N 0.047 121.245 121.223 -0.042 0.000 2.046 48 L HA -0.134 4.242 4.340 0.061 0.000 0.208 48 L C 2.144 179.007 176.870 -0.013 0.000 1.077 48 L CA 1.894 56.712 54.840 -0.037 0.000 0.747 48 L CB -0.488 41.552 42.059 -0.031 0.000 0.896 48 L HN 0.222 nan 8.230 nan 0.000 0.432 49 I N -0.417 120.153 120.570 -0.001 0.000 2.133 49 I HA 0.050 4.257 4.170 0.061 0.000 0.238 49 I C 1.330 177.455 176.117 0.012 0.000 1.074 49 I CA 0.807 62.115 61.300 0.013 0.000 1.342 49 I CB -0.986 37.025 38.000 0.017 0.000 1.053 49 I HN 0.449 nan 8.210 nan 0.000 0.404 50 G N 0.932 109.735 108.800 0.005 0.000 2.712 50 G HA2 -0.222 3.775 3.960 0.061 0.000 0.686 50 G HA3 -0.222 3.775 3.960 0.061 0.000 0.686 50 G C -0.520 174.387 174.900 0.012 0.000 1.321 50 G CA -0.823 44.281 45.100 0.006 0.000 0.813 50 G HN 0.192 nan 8.290 nan 0.000 0.599 51 K N 1.344 121.751 120.400 0.012 0.000 2.453 51 K HA 0.312 4.669 4.320 0.061 0.000 0.280 51 K C 1.030 177.641 176.600 0.017 0.000 1.045 51 K CA 0.737 57.033 56.287 0.014 0.000 1.059 51 K CB 0.259 32.767 32.500 0.013 0.000 0.901 51 K HN 0.654 nan 8.250 nan 0.000 0.475 52 K N 1.980 122.389 120.400 0.017 0.000 3.281 52 K HA -0.220 4.136 4.320 0.061 0.000 0.295 52 K C 0.748 177.361 176.600 0.021 0.000 1.233 52 K CA 1.128 57.426 56.287 0.018 0.000 0.866 52 K CB -2.541 29.968 32.500 0.017 0.000 1.265 52 K HN 1.121 nan 8.250 nan 0.000 0.482 53 G N 0.324 109.137 108.800 0.023 0.000 2.168 53 G HA2 -0.434 3.563 3.960 0.061 0.000 0.263 53 G HA3 -0.434 3.563 3.960 0.061 0.000 0.263 53 G C 0.943 175.863 174.900 0.034 0.000 0.977 53 G CA 1.024 46.141 45.100 0.028 0.000 0.659 53 G HN 0.470 nan 8.290 nan 0.000 0.533 54 Q N -0.633 119.187 119.800 0.033 0.000 2.152 54 Q HA -0.136 4.240 4.340 0.061 0.000 0.206 54 Q C 2.737 178.774 176.000 0.061 0.000 0.985 54 Q CA 2.252 58.081 55.803 0.043 0.000 0.863 54 Q CB -0.209 28.552 28.738 0.039 0.000 0.904 54 Q HN 0.655 nan 8.270 nan 0.000 0.422 55 T N 0.412 114.997 114.554 0.052 0.000 2.698 55 T HA -0.150 4.237 4.350 0.061 0.000 0.260 55 T C 1.648 176.398 174.700 0.083 0.000 1.044 55 T CA 1.290 63.427 62.100 0.062 0.000 1.149 55 T CB -0.187 68.685 68.868 0.006 0.000 0.864 55 T HN 0.269 nan 8.240 nan 0.000 0.419 56 K N 1.272 121.705 120.400 0.056 0.000 2.044 56 K HA -0.204 4.153 4.320 0.061 0.000 0.210 56 K C 2.175 178.820 176.600 0.076 0.000 1.049 56 K CA 1.560 57.884 56.287 0.063 0.000 0.927 56 K CB -0.115 32.415 32.500 0.050 0.000 0.713 56 K HN 0.214 nan 8.250 nan 0.000 0.443 57 K N 0.266 120.705 120.400 0.066 0.000 2.152 57 K HA -0.134 4.223 4.320 0.061 0.000 0.206 57 K C 2.144 178.785 176.600 0.069 0.000 1.048 57 K CA 1.271 57.593 56.287 0.058 0.000 0.933 57 K CB 0.028 32.554 32.500 0.044 0.000 0.721 57 K HN 0.265 nan 8.250 nan 0.000 0.447 58 E N 0.746 121.010 120.200 0.106 0.000 2.072 58 E HA -0.114 4.273 4.350 0.061 0.000 0.190 58 E C 2.073 178.753 176.600 0.132 0.000 0.982 58 E CA 0.791 57.263 56.400 0.119 0.000 0.803 58 E CB -0.029 29.792 29.700 0.202 0.000 0.755 58 E HN 0.275 nan 8.360 nan 0.000 0.453 59 I N 1.365 122.075 120.570 0.235 0.000 2.118 59 I HA -0.313 3.894 4.170 0.061 0.000 0.241 59 I C 2.373 178.551 176.117 0.102 0.000 1.070 59 I CA 1.399 62.831 61.300 0.220 0.000 1.327 59 I CB -0.342 37.782 38.000 0.205 0.000 1.034 59 I HN 0.077 nan 8.210 nan 0.000 0.405 60 E N 0.675 120.924 120.200 0.081 0.000 2.065 60 E HA -0.297 4.090 4.350 0.061 0.000 0.201 60 E C 2.251 178.870 176.600 0.032 0.000 1.016 60 E CA 1.384 57.816 56.400 0.054 0.000 0.818 60 E CB -0.161 29.569 29.700 0.050 0.000 0.749 60 E HN 0.279 nan 8.360 nan 0.000 0.453 61 K N 0.896 121.309 120.400 0.022 0.000 2.032 61 K HA -0.156 4.201 4.320 0.061 0.000 0.209 61 K C 2.139 178.725 176.600 -0.023 0.000 1.048 61 K CA 1.287 57.572 56.287 -0.003 0.000 0.927 61 K CB -0.103 32.392 32.500 -0.010 0.000 0.712 61 K HN -0.030 nan 8.250 nan 0.000 0.441 62 R N -0.280 120.192 120.500 -0.046 0.000 2.193 62 R HA -0.041 4.335 4.340 0.061 0.000 0.213 62 R C 1.722 177.994 176.300 -0.046 0.000 1.055 62 R CA 1.610 57.654 56.100 -0.095 0.000 0.995 62 R CB 0.123 30.278 30.300 -0.242 0.000 0.893 62 R HN 0.343 nan 8.270 nan 0.000 0.459 63 T N -3.389 111.165 114.554 -0.001 0.000 3.054 63 T HA 0.209 4.596 4.350 0.061 0.000 0.255 63 T C 0.287 175.008 174.700 0.035 0.000 1.035 63 T CA -0.414 61.702 62.100 0.027 0.000 0.941 63 T CB 0.245 69.144 68.868 0.052 0.000 1.026 63 T HN -0.070 nan 8.240 nan 0.000 0.533 64 K N 2.294 122.708 120.400 0.024 0.000 3.177 64 K HA -0.163 4.194 4.320 0.061 0.000 0.266 64 K C 0.342 176.970 176.600 0.047 0.000 0.937 64 K CA 1.014 57.318 56.287 0.027 0.000 0.702 64 K CB -2.107 30.406 32.500 0.022 0.000 1.365 64 K HN 0.866 nan 8.250 nan 0.000 0.466 65 T N -3.027 111.558 114.554 0.051 0.000 2.841 65 T HA 0.575 4.961 4.350 0.061 0.000 0.276 65 T C -0.618 174.120 174.700 0.064 0.000 1.003 65 T CA -1.096 61.041 62.100 0.063 0.000 0.995 65 T CB 2.242 71.139 68.868 0.048 0.000 1.260 65 T HN 0.032 nan 8.240 nan 0.000 0.581 66 K N 0.986 121.432 120.400 0.077 0.000 2.463 66 K HA 0.510 4.867 4.320 0.061 0.000 0.255 66 K C -1.633 175.021 176.600 0.090 0.000 0.942 66 K CA -0.729 55.606 56.287 0.079 0.000 0.814 66 K CB 1.166 33.722 32.500 0.093 0.000 1.122 66 K HN 0.731 nan 8.250 nan 0.000 0.425 67 I N 2.981 123.603 120.570 0.088 0.000 2.406 67 I HA 0.236 4.443 4.170 0.061 0.000 0.290 67 I C -0.276 175.918 176.117 0.128 0.000 0.999 67 I CA -0.656 60.708 61.300 0.106 0.000 1.124 67 I CB 2.228 40.277 38.000 0.082 0.000 1.289 67 I HN 0.404 nan 8.210 nan 0.000 0.441 68 T N 7.114 121.788 114.554 0.200 0.000 2.786 68 T HA 0.610 4.997 4.350 0.061 0.000 0.283 68 T C -0.238 174.654 174.700 0.319 0.000 0.992 68 T CA -0.326 61.912 62.100 0.231 0.000 0.954 68 T CB 0.951 69.946 68.868 0.211 0.000 0.934 68 T HN 0.251 nan 8.240 nan 0.000 0.440 69 I N 2.561 123.263 120.570 0.220 0.000 2.378 69 I HA 0.317 4.523 4.170 0.061 0.000 0.291 69 I C -0.021 176.221 176.117 0.208 0.000 0.992 69 I CA -0.815 60.601 61.300 0.193 0.000 1.154 69 I CB 1.536 39.597 38.000 0.101 0.000 1.315 69 I HN 0.480 nan 8.210 nan 0.000 0.448 70 D N 4.452 125.003 120.400 0.251 0.000 2.380 70 D HA 0.154 4.831 4.640 0.061 0.000 0.230 70 D C 0.826 177.197 176.300 0.120 0.000 1.154 70 D CA 0.034 54.164 54.000 0.216 0.000 0.859 70 D CB 1.339 42.331 40.800 0.320 0.000 1.045 70 D HN 0.498 nan 8.370 nan 0.000 0.495 71 S N 3.091 118.845 115.700 0.090 0.000 2.419 71 S HA -0.191 4.315 4.470 0.061 0.000 0.235 71 S C 1.499 176.130 174.600 0.051 0.000 1.019 71 S CA 0.950 59.186 58.200 0.059 0.000 0.982 71 S CB 0.225 63.454 63.200 0.049 0.000 0.789 71 S HN 0.526 nan 8.310 nan 0.000 0.490 72 E N 0.901 121.137 120.200 0.060 0.000 2.030 72 E HA -0.049 4.338 4.350 0.061 0.000 0.189 72 E C 2.413 179.042 176.600 0.047 0.000 0.974 72 E CA 1.661 58.091 56.400 0.050 0.000 0.807 72 E CB -0.258 29.475 29.700 0.054 0.000 0.771 72 E HN 0.623 nan 8.360 nan 0.000 0.451 73 T N -3.746 110.845 114.554 0.062 0.000 3.051 73 T HA 0.254 4.641 4.350 0.061 0.000 0.255 73 T C 1.564 176.275 174.700 0.018 0.000 1.085 73 T CA 0.552 62.682 62.100 0.050 0.000 1.109 73 T CB 0.371 69.287 68.868 0.080 0.000 0.921 73 T HN 0.312 nan 8.240 nan 0.000 0.488 74 G N 1.383 110.191 108.800 0.014 0.000 2.157 74 G HA2 -0.231 3.766 3.960 0.061 0.000 0.248 74 G HA3 -0.231 3.766 3.960 0.061 0.000 0.248 74 G C -0.238 174.602 174.900 -0.100 0.000 0.979 74 G CA -0.035 45.048 45.100 -0.029 0.000 0.650 74 G HN 0.640 nan 8.290 nan 0.000 0.529 75 E N -0.073 120.061 120.200 -0.109 0.000 2.360 75 E HA 0.440 4.827 4.350 0.061 0.000 0.269 75 E C 0.103 176.486 176.600 -0.363 0.000 1.022 75 E CA -0.044 56.154 56.400 -0.337 0.000 0.887 75 E CB 1.569 31.078 29.700 -0.318 0.000 0.990 75 E HN 0.186 nan 8.360 nan 0.000 0.426 76 V N 3.966 123.568 119.914 -0.519 0.000 2.604 76 V HA 0.328 4.485 4.120 0.061 0.000 0.305 76 V C -0.675 175.229 176.094 -0.317 0.000 1.043 76 V CA -0.992 61.157 62.300 -0.253 0.000 0.888 76 V CB 1.399 33.133 31.823 -0.148 0.000 0.995 76 V HN 0.639 nan 8.190 nan 0.000 0.429 77 W N 4.552 125.905 121.300 0.088 0.000 2.529 77 W HA 0.687 5.387 4.660 0.066 0.000 0.321 77 W C -1.129 175.410 176.519 0.033 0.000 1.047 77 W CA -0.611 56.791 57.345 0.095 0.000 1.216 77 W CB 2.075 31.591 29.460 0.094 0.000 1.357 77 W HN 0.384 nan 8.180 nan 0.000 0.489 78 I N 2.681 123.352 120.570 0.169 0.000 2.418 78 I HA 0.324 4.531 4.170 0.061 0.000 0.287 78 I C 0.381 176.522 176.117 0.039 0.000 1.008 78 I CA -0.288 61.054 61.300 0.070 0.000 1.104 78 I CB 1.945 39.928 38.000 -0.029 0.000 1.264 78 I HN 0.199 nan 8.210 nan 0.000 0.438 79 T N 1.330 115.920 114.554 0.060 0.000 2.906 79 T HA 0.713 5.099 4.350 0.061 0.000 0.295 79 T C 0.068 174.821 174.700 0.088 0.000 1.075 79 T CA -0.763 61.367 62.100 0.050 0.000 1.005 79 T CB 1.472 70.397 68.868 0.097 0.000 1.136 79 T HN 0.542 nan 8.240 nan 0.000 0.498 80 S N 1.340 117.111 115.700 0.117 0.000 2.606 80 S HA 0.611 5.118 4.470 0.061 0.000 0.257 80 S C 0.487 175.359 174.600 0.453 0.000 1.327 80 S CA -0.187 58.160 58.200 0.245 0.000 0.984 80 S CB 0.212 63.584 63.200 0.286 0.000 0.941 80 S HN 1.382 nan 8.310 nan 0.000 0.576 81 T N -2.993 111.784 114.554 0.372 0.000 2.865 81 T HA 0.505 4.892 4.350 0.061 0.000 0.294 81 T C 0.544 175.123 174.700 -0.201 0.000 1.119 81 T CA -0.798 61.358 62.100 0.093 0.000 1.007 81 T CB 1.453 70.303 68.868 -0.030 0.000 1.225 81 T HN 0.667 nan 8.240 nan 0.000 0.515 82 K N 0.389 120.321 120.400 -0.780 0.000 2.218 82 K HA -0.166 4.191 4.320 0.061 0.000 0.205 82 K C 1.729 178.172 176.600 -0.262 0.000 1.046 82 K CA 2.074 57.953 56.287 -0.680 0.000 0.933 82 K CB -0.244 31.831 32.500 -0.708 0.000 0.728 82 K HN 0.658 nan 8.250 nan 0.000 0.454 83 E N 0.277 120.375 120.200 -0.170 0.000 2.371 83 E HA 0.013 4.400 4.350 0.061 0.000 0.194 83 E C -0.487 176.098 176.600 -0.025 0.000 1.012 83 E CA 0.392 56.741 56.400 -0.085 0.000 0.860 83 E CB 0.159 29.819 29.700 -0.068 0.000 0.811 83 E HN 0.301 nan 8.360 nan 0.000 0.502 84 T N 0.622 115.187 114.554 0.017 0.000 2.908 84 T HA -0.027 4.359 4.350 0.061 0.000 0.301 84 T C 0.721 175.459 174.700 0.063 0.000 1.019 84 T CA 0.386 62.527 62.100 0.067 0.000 1.152 84 T CB 1.102 70.052 68.868 0.135 0.000 0.966 84 T HN 0.199 nan 8.240 nan 0.000 0.540 85 E N 0.857 121.091 120.200 0.056 0.000 2.414 85 E HA 0.030 4.417 4.350 0.061 0.000 0.208 85 E C 0.053 176.688 176.600 0.058 0.000 0.820 85 E CA -0.168 56.257 56.400 0.042 0.000 1.143 85 E CB 0.562 30.275 29.700 0.021 0.000 1.150 85 E HN 0.554 nan 8.360 nan 0.000 0.540 86 D N 0.789 121.233 120.400 0.074 0.000 2.359 86 D HA 0.107 4.783 4.640 0.061 0.000 0.230 86 D C -1.880 174.505 176.300 0.141 0.000 1.118 86 D CA -2.321 51.734 54.000 0.091 0.000 0.844 86 D CB 1.693 42.543 40.800 0.083 0.000 1.059 86 D HN -0.058 nan 8.370 nan 0.000 0.493 87 P HA -0.072 nan 4.420 nan 0.000 0.220 87 P C 1.192 178.682 177.300 0.317 0.000 1.148 87 P CA 0.367 63.587 63.100 0.200 0.000 0.803 87 P CB 0.400 32.177 31.700 0.128 0.000 0.782 88 L N -1.420 119.958 121.223 0.258 0.000 2.591 88 L HA 0.206 4.583 4.340 0.061 0.000 0.228 88 L C 2.114 179.274 176.870 0.482 0.000 1.133 88 L CA 0.441 55.503 54.840 0.371 0.000 0.880 88 L CB -1.916 40.247 42.059 0.173 0.000 1.033 88 L HN -0.072 nan 8.230 nan 0.000 0.450 89 A N -0.090 122.917 122.820 0.312 0.000 1.948 89 A HA -0.179 4.178 4.320 0.061 0.000 0.220 89 A C 2.418 180.089 177.584 0.145 0.000 1.177 89 A CA 1.858 54.014 52.037 0.200 0.000 0.636 89 A CB -0.511 18.569 19.000 0.133 0.000 0.815 89 A HN 0.207 nan 8.150 nan 0.000 0.449 90 V N -1.406 118.546 119.914 0.063 0.000 2.343 90 V HA -0.274 3.883 4.120 0.061 0.000 0.247 90 V C 2.399 178.319 176.094 -0.290 0.000 1.051 90 V CA 1.673 63.803 62.300 -0.283 0.000 1.036 90 V CB -0.913 30.449 31.823 -0.768 0.000 0.654 90 V HN 0.776 nan 8.190 nan 0.000 0.451 91 W N 0.379 121.720 121.300 0.069 0.000 2.381 91 W HA -0.110 4.587 4.660 0.061 0.000 0.301 91 W C 2.456 179.015 176.519 0.068 0.000 1.205 91 W CA 1.191 58.574 57.345 0.064 0.000 1.285 91 W CB -0.649 28.848 29.460 0.062 0.000 1.133 91 W HN 0.279 nan 8.180 nan 0.000 0.521 92 K N 0.445 121.012 120.400 0.278 0.000 2.063 92 K HA -0.128 4.229 4.320 0.061 0.000 0.208 92 K C 2.336 179.008 176.600 0.121 0.000 1.048 92 K CA 1.808 58.203 56.287 0.180 0.000 0.928 92 K CB -0.553 32.039 32.500 0.153 0.000 0.713 92 K HN -0.019 nan 8.250 nan 0.000 0.442 93 A N 1.577 124.449 122.820 0.087 0.000 1.898 93 A HA -0.160 4.197 4.320 0.061 0.000 0.216 93 A C 2.116 179.721 177.584 0.035 0.000 1.181 93 A CA 1.167 53.242 52.037 0.062 0.000 0.620 93 A CB -0.409 18.614 19.000 0.038 0.000 0.819 93 A HN 0.120 nan 8.150 nan 0.000 0.442 94 R N 0.075 120.577 120.500 0.003 0.000 2.105 94 R HA -0.162 4.215 4.340 0.061 0.000 0.239 94 R C 1.045 177.358 176.300 0.022 0.000 1.135 94 R CA 1.989 58.080 56.100 -0.017 0.000 0.967 94 R CB -0.563 29.704 30.300 -0.055 0.000 0.861 94 R HN 0.483 nan 8.270 nan 0.000 0.442 95 D N 0.213 120.653 120.400 0.067 0.000 2.149 95 D HA -0.064 4.613 4.640 0.061 0.000 0.201 95 D C 2.013 178.342 176.300 0.048 0.000 0.972 95 D CA 0.813 54.857 54.000 0.074 0.000 0.835 95 D CB -0.143 40.726 40.800 0.115 0.000 0.966 95 D HN 0.276 nan 8.370 nan 0.000 0.476 96 I N 0.469 121.067 120.570 0.047 0.000 2.286 96 I HA -0.223 3.984 4.170 0.061 0.000 0.248 96 I C 2.321 178.434 176.117 -0.007 0.000 1.115 96 I CA 0.532 61.844 61.300 0.020 0.000 1.392 96 I CB -0.008 38.034 38.000 0.069 0.000 1.065 96 I HN -0.116 nan 8.210 nan 0.000 0.418 97 V N 0.954 120.867 119.914 -0.001 0.000 2.295 97 V HA -0.281 3.875 4.120 0.061 0.000 0.246 97 V C 2.357 178.434 176.094 -0.028 0.000 1.049 97 V CA 1.748 64.033 62.300 -0.025 0.000 1.024 97 V CB -0.491 31.311 31.823 -0.034 0.000 0.648 97 V HN 0.362 nan 8.190 nan 0.000 0.447 98 L N 0.013 121.229 121.223 -0.011 0.000 2.046 98 L HA -0.154 4.222 4.340 0.061 0.000 0.208 98 L C 2.743 179.636 176.870 0.038 0.000 1.077 98 L CA 1.531 56.371 54.840 -0.000 0.000 0.747 98 L CB -0.828 41.240 42.059 0.015 0.000 0.896 98 L HN 0.358 nan 8.230 nan 0.000 0.432 99 A N 0.401 123.267 122.820 0.077 0.000 1.883 99 A HA -0.207 4.150 4.320 0.061 0.000 0.217 99 A C 2.221 179.901 177.584 0.158 0.000 1.186 99 A CA 1.700 53.862 52.037 0.210 0.000 0.624 99 A CB -0.719 18.359 19.000 0.129 0.000 0.822 99 A HN 0.364 nan 8.150 nan 0.000 0.444 100 I N -0.368 120.219 120.570 0.028 0.000 2.286 100 I HA -0.198 4.008 4.170 0.061 0.000 0.248 100 I C 2.631 178.680 176.117 -0.114 0.000 1.115 100 I CA 1.084 62.356 61.300 -0.046 0.000 1.392 100 I CB -0.546 37.404 38.000 -0.084 0.000 1.065 100 I HN 0.412 nan 8.210 nan 0.000 0.418 101 G N 0.569 109.317 108.800 -0.087 0.000 2.448 101 G HA2 -0.175 3.822 3.960 0.061 0.000 0.219 101 G HA3 -0.175 3.822 3.960 0.061 0.000 0.219 101 G C 1.455 176.255 174.900 -0.167 0.000 1.127 101 G CA 0.316 45.349 45.100 -0.111 0.000 0.766 101 G HN 0.154 nan 8.290 nan 0.000 0.552 102 R N -0.044 120.377 120.500 -0.132 0.000 2.586 102 R HA 0.318 4.695 4.340 0.061 0.000 0.306 102 R C 1.404 177.491 176.300 -0.355 0.000 1.079 102 R CA -0.151 55.867 56.100 -0.136 0.000 1.083 102 R CB -0.202 30.095 30.300 -0.005 0.000 1.306 102 R HN 0.391 nan 8.270 nan 0.000 0.567 103 G N -0.091 108.370 108.800 -0.566 0.000 2.218 103 G HA2 -0.247 3.750 3.960 0.061 0.000 0.216 103 G HA3 -0.247 3.750 3.960 0.061 0.000 0.216 103 G C 0.121 174.784 174.900 -0.395 0.000 0.994 103 G CA -0.647 44.068 45.100 -0.642 0.000 0.637 103 G HN 0.266 nan 8.290 nan 0.000 0.505 104 F N 2.923 122.769 119.950 -0.173 0.000 2.471 104 F HA 0.463 5.026 4.527 0.061 0.000 0.353 104 F C 1.614 177.325 175.800 -0.150 0.000 1.113 104 F CA 0.312 58.237 58.000 -0.126 0.000 1.262 104 F CB 1.018 39.958 39.000 -0.100 0.000 1.146 104 F HN 0.255 nan 8.300 nan 0.000 0.578 105 S N 3.133 118.892 115.700 0.097 0.000 2.585 105 S HA 0.192 4.699 4.470 0.061 0.000 0.273 105 S C -1.935 172.609 174.600 -0.093 0.000 1.339 105 S CA -1.165 57.026 58.200 -0.015 0.000 1.028 105 S CB 1.278 64.473 63.200 -0.008 0.000 0.906 105 S HN 0.353 nan 8.310 nan 0.000 0.528 106 P HA -0.195 nan 4.420 nan 0.000 0.215 106 P C 1.495 178.465 177.300 -0.551 0.000 1.163 106 P CA 1.635 64.451 63.100 -0.474 0.000 0.894 106 P CB -0.008 31.445 31.700 -0.411 0.000 0.791 107 E N -0.462 119.603 120.200 -0.225 0.000 2.065 107 E HA -0.266 4.121 4.350 0.061 0.000 0.201 107 E C 2.159 178.735 176.600 -0.040 0.000 1.016 107 E CA 1.350 57.727 56.400 -0.038 0.000 0.818 107 E CB -0.142 29.576 29.700 0.029 0.000 0.749 107 E HN 0.095 nan 8.360 nan 0.000 0.453 108 R N -0.385 120.081 120.500 -0.058 0.000 2.092 108 R HA -0.062 4.315 4.340 0.061 0.000 0.231 108 R C 2.366 178.527 176.300 -0.232 0.000 1.119 108 R CA 0.901 56.956 56.100 -0.075 0.000 0.970 108 R CB -0.300 30.031 30.300 0.053 0.000 0.864 108 R HN 0.184 nan 8.270 nan 0.000 0.440 109 A N 0.759 123.425 122.820 -0.256 0.000 2.019 109 A HA -0.105 4.252 4.320 0.061 0.000 0.219 109 A C 1.852 179.366 177.584 -0.117 0.000 1.164 109 A CA 0.944 52.811 52.037 -0.284 0.000 0.644 109 A CB -0.762 18.102 19.000 -0.228 0.000 0.805 109 A HN 0.280 nan 8.150 nan 0.000 0.449 110 F N -0.639 119.257 119.950 -0.091 0.000 2.583 110 F HA -0.127 4.436 4.527 0.061 0.000 0.297 110 F C 2.472 178.223 175.800 -0.082 0.000 1.131 110 F CA 0.375 58.335 58.000 -0.067 0.000 1.467 110 F CB -0.013 38.962 39.000 -0.042 0.000 1.097 110 F HN 0.215 nan 8.300 nan 0.000 0.586 111 R N 0.978 121.508 120.500 0.051 0.000 2.127 111 R HA -0.174 4.203 4.340 0.061 0.000 0.238 111 R C 1.923 178.201 176.300 -0.037 0.000 1.134 111 R CA 1.023 57.108 56.100 -0.025 0.000 0.975 111 R CB -0.481 29.755 30.300 -0.107 0.000 0.865 111 R HN 0.367 nan 8.270 nan 0.000 0.447 112 L N 0.836 122.042 121.223 -0.028 0.000 2.549 112 L HA -0.119 4.257 4.340 0.061 0.000 0.230 112 L C 1.877 178.752 176.870 0.007 0.000 1.162 112 L CA 0.483 55.309 54.840 -0.023 0.000 0.834 112 L CB -0.088 41.971 42.059 0.001 0.000 0.947 112 L HN 0.203 nan 8.230 nan 0.000 0.452 113 L N -1.184 120.053 121.223 0.023 0.000 2.492 113 L HA -0.002 4.375 4.340 0.061 0.000 0.223 113 L C 0.717 177.572 176.870 -0.026 0.000 1.132 113 L CA 0.052 54.894 54.840 0.004 0.000 0.850 113 L CB -0.478 41.568 42.059 -0.021 0.000 0.966 113 L HN 0.331 nan 8.230 nan 0.000 0.454 114 N N 0.441 119.114 118.700 -0.045 0.000 2.415 114 N HA 0.002 4.779 4.740 0.061 0.000 0.248 114 N C 0.226 175.684 175.510 -0.085 0.000 1.271 114 N CA -0.476 52.537 53.050 -0.062 0.000 0.913 114 N CB 0.588 39.032 38.487 -0.072 0.000 1.129 114 N HN -0.000 nan 8.380 nan 0.000 0.444 115 E N 0.585 120.740 120.200 -0.075 0.000 2.376 115 E HA 0.052 4.438 4.350 0.061 0.000 0.266 115 E C 0.596 177.104 176.600 -0.154 0.000 1.009 115 E CA 0.361 56.712 56.400 -0.081 0.000 0.902 115 E CB 0.547 30.220 29.700 -0.044 0.000 0.972 115 E HN 0.817 nan 8.360 nan 0.000 0.439 116 G N 4.120 112.780 108.800 -0.234 0.000 2.198 116 G HA2 -0.257 3.740 3.960 0.061 0.000 0.257 116 G HA3 -0.257 3.740 3.960 0.061 0.000 0.257 116 G C -0.155 174.298 174.900 -0.745 0.000 1.042 116 G CA 0.422 45.271 45.100 -0.418 0.000 0.791 116 G HN 0.493 nan 8.290 nan 0.000 0.502 117 E N -0.806 118.926 120.200 -0.780 0.000 2.210 117 E HA 0.635 5.021 4.350 0.061 0.000 0.266 117 E C -1.028 175.205 176.600 -0.612 0.000 0.883 117 E CA -0.780 55.251 56.400 -0.615 0.000 0.761 117 E CB 1.715 31.256 29.700 -0.265 0.000 1.156 117 E HN 0.244 nan 8.360 nan 0.000 0.412 118 Y N 0.406 120.710 120.300 0.007 0.000 2.576 118 Y HA 0.434 5.020 4.550 0.061 0.000 0.346 118 Y C -0.405 175.504 175.900 0.015 0.000 1.018 118 Y CA -1.166 56.944 58.100 0.017 0.000 1.050 118 Y CB 1.271 39.744 38.460 0.022 0.000 1.280 118 Y HN 0.410 nan 8.280 nan 0.000 0.474 119 L N 2.058 123.404 121.223 0.204 0.000 2.317 119 L HA 0.701 5.077 4.340 0.061 0.000 0.281 119 L C -0.811 176.142 176.870 0.137 0.000 1.024 119 L CA -0.448 54.473 54.840 0.136 0.000 0.810 119 L CB 1.499 43.625 42.059 0.112 0.000 1.240 119 L HN 0.739 nan 8.230 nan 0.000 0.427 120 E N 4.581 124.860 120.200 0.131 0.000 2.246 120 E HA 0.552 4.939 4.350 0.061 0.000 0.266 120 E C -1.716 174.944 176.600 0.101 0.000 0.880 120 E CA -0.314 56.147 56.400 0.103 0.000 0.762 120 E CB 1.280 31.038 29.700 0.096 0.000 1.180 120 E HN 0.643 nan 8.360 nan 0.000 0.416 121 I N 5.398 126.013 120.570 0.075 0.000 2.355 121 I HA 0.345 4.552 4.170 0.061 0.000 0.288 121 I C -0.588 175.554 176.117 0.041 0.000 0.999 121 I CA -0.950 60.388 61.300 0.063 0.000 1.163 121 I CB 1.076 39.109 38.000 0.055 0.000 1.316 121 I HN 0.488 nan 8.210 nan 0.000 0.454 122 I N 5.284 125.876 120.570 0.036 0.000 2.353 122 I HA 0.217 4.423 4.170 0.061 0.000 0.293 122 I C 0.067 176.190 176.117 0.011 0.000 0.992 122 I CA -0.572 60.740 61.300 0.020 0.000 1.268 122 I CB 0.981 38.990 38.000 0.017 0.000 1.387 122 I HN 0.525 nan 8.210 nan 0.000 0.478 123 N N 5.619 124.321 118.700 0.004 0.000 2.415 123 N HA 0.269 5.046 4.740 0.061 0.000 0.246 123 N C 1.354 176.858 175.510 -0.010 0.000 1.078 123 N CA -0.313 52.735 53.050 -0.003 0.000 0.942 123 N CB 1.001 39.485 38.487 -0.004 0.000 1.140 123 N HN 0.501 nan 8.380 nan 0.000 0.501 124 L N 1.251 122.465 121.223 -0.014 0.000 2.013 124 L HA -0.271 4.106 4.340 0.061 0.000 0.212 124 L C 2.201 179.058 176.870 -0.022 0.000 1.073 124 L CA 1.450 56.277 54.840 -0.021 0.000 0.753 124 L CB -0.951 41.093 42.059 -0.026 0.000 0.890 124 L HN 0.671 nan 8.230 nan 0.000 0.432 125 T N -3.564 110.977 114.554 -0.022 0.000 2.869 125 T HA -0.196 4.191 4.350 0.061 0.000 0.270 125 T C 1.240 175.928 174.700 -0.019 0.000 1.082 125 T CA 1.386 63.474 62.100 -0.021 0.000 1.123 125 T CB -0.401 68.454 68.868 -0.021 0.000 0.856 125 T HN 0.271 nan 8.240 nan 0.000 0.499 126 D N 0.397 120.787 120.400 -0.017 0.000 2.347 126 D HA 0.227 4.904 4.640 0.061 0.000 0.213 126 D C 1.690 177.978 176.300 -0.019 0.000 0.985 126 D CA 0.347 54.338 54.000 -0.016 0.000 0.879 126 D CB 0.058 40.850 40.800 -0.012 0.000 0.919 126 D HN 0.498 nan 8.370 nan 0.000 0.526 127 I N -0.239 120.318 120.570 -0.022 0.000 3.341 127 I HA 0.053 4.260 4.170 0.061 0.000 0.243 127 I C 1.194 177.293 176.117 -0.029 0.000 1.094 127 I CA -0.255 61.028 61.300 -0.027 0.000 1.507 127 I CB -0.069 37.911 38.000 -0.032 0.000 1.441 127 I HN -0.198 nan 8.210 nan 0.000 0.465 136 L N 1.389 122.596 121.223 -0.026 0.000 1.973 136 L HA 0.100 4.477 4.340 0.061 0.000 0.208 136 L C -1.003 175.848 176.870 -0.031 0.000 1.073 136 L CA 2.994 57.815 54.840 -0.031 0.000 0.746 136 L CB -0.904 41.133 42.059 -0.036 0.000 0.891 136 L HN 0.218 nan 8.230 nan 0.000 0.433 137 P HA -0.225 nan 4.420 nan 0.000 0.217 137 P C 1.421 178.710 177.300 -0.019 0.000 1.148 137 P CA 1.615 64.698 63.100 -0.030 0.000 0.834 137 P CB -0.208 31.475 31.700 -0.028 0.000 0.783 138 R N -0.227 120.264 120.500 -0.015 0.000 2.066 138 R HA -0.072 4.304 4.340 0.061 0.000 0.232 138 R C 1.900 178.199 176.300 -0.002 0.000 1.131 138 R CA 1.333 57.430 56.100 -0.005 0.000 0.955 138 R CB -0.837 29.459 30.300 -0.005 0.000 0.851 138 R HN 0.002 nan 8.270 nan 0.000 0.432 139 V N 1.555 121.462 119.914 -0.013 0.000 2.427 139 V HA -0.196 3.960 4.120 0.061 0.000 0.248 139 V C 2.504 178.591 176.094 -0.013 0.000 1.051 139 V CA 1.702 63.991 62.300 -0.017 0.000 1.048 139 V CB -0.523 31.283 31.823 -0.028 0.000 0.666 139 V HN 0.386 nan 8.190 nan 0.000 0.456 140 R N 0.054 120.545 120.500 -0.015 0.000 2.103 140 R HA -0.167 4.210 4.340 0.061 0.000 0.242 140 R C 2.330 178.634 176.300 0.007 0.000 1.142 140 R CA 1.694 57.787 56.100 -0.012 0.000 0.960 140 R CB -0.822 29.463 30.300 -0.025 0.000 0.858 140 R HN 0.591 nan 8.270 nan 0.000 0.439 141 G N -0.030 108.778 108.800 0.013 0.000 2.572 141 G HA2 -0.172 3.825 3.960 0.061 0.000 0.216 141 G HA3 -0.172 3.825 3.960 0.061 0.000 0.216 141 G C 1.443 176.383 174.900 0.068 0.000 1.133 141 G CA -0.056 45.063 45.100 0.031 0.000 0.791 141 G HN 0.232 nan 8.290 nan 0.000 0.538 142 R N -0.503 120.040 120.500 0.071 0.000 2.100 142 R HA 0.219 4.595 4.340 0.061 0.000 0.220 142 R C 2.397 178.761 176.300 0.106 0.000 1.091 142 R CA 0.403 56.581 56.100 0.131 0.000 0.986 142 R CB -0.147 30.181 30.300 0.046 0.000 0.888 142 R HN 0.365 nan 8.270 nan 0.000 0.444 143 I N 0.366 120.958 120.570 0.036 0.000 2.202 143 I HA -0.250 3.956 4.170 0.061 0.000 0.242 143 I C 2.026 178.187 176.117 0.073 0.000 1.091 143 I CA 1.293 62.611 61.300 0.029 0.000 1.368 143 I CB -0.161 37.840 38.000 0.003 0.000 1.058 143 I HN 0.087 nan 8.210 nan 0.000 0.410 144 I N 0.465 121.074 120.570 0.065 0.000 2.179 144 I HA -0.071 4.135 4.170 0.061 0.000 0.242 144 I C 1.290 177.466 176.117 0.097 0.000 1.088 144 I CA 0.937 62.277 61.300 0.066 0.000 1.357 144 I CB -0.912 37.113 38.000 0.042 0.000 1.051 144 I HN 0.418 nan 8.210 nan 0.000 0.409 145 G N 0.858 109.728 108.800 0.117 0.000 2.755 145 G HA2 -0.300 3.697 3.960 0.061 0.000 0.686 145 G HA3 -0.300 3.697 3.960 0.061 0.000 0.686 145 G C -0.146 174.782 174.900 0.047 0.000 1.427 145 G CA -0.373 44.792 45.100 0.108 0.000 0.873 145 G HN 0.487 nan 8.290 nan 0.000 0.580 146 R N 1.097 121.602 120.500 0.009 0.000 2.486 146 R HA 0.202 4.579 4.340 0.061 0.000 0.304 146 R C 1.489 177.797 176.300 0.014 0.000 0.913 146 R CA 1.553 57.654 56.100 0.002 0.000 1.124 146 R CB -0.296 29.994 30.300 -0.016 0.000 0.891 146 R HN 0.846 nan 8.270 nan 0.000 0.410 147 K N 3.046 123.455 120.400 0.014 0.000 3.130 147 K HA -0.247 4.110 4.320 0.061 0.000 0.282 147 K C 0.688 177.303 176.600 0.025 0.000 1.145 147 K CA 0.860 57.156 56.287 0.016 0.000 0.831 147 K CB -1.841 30.665 32.500 0.010 0.000 1.226 147 K HN 1.134 nan 8.250 nan 0.000 0.478 148 G N 0.507 109.329 108.800 0.036 0.000 2.143 148 G HA2 -0.388 3.609 3.960 0.061 0.000 0.248 148 G HA3 -0.388 3.609 3.960 0.061 0.000 0.248 148 G C 0.635 175.571 174.900 0.060 0.000 0.991 148 G CA 0.875 46.003 45.100 0.048 0.000 0.689 148 G HN 0.369 nan 8.290 nan 0.000 0.522 149 R N 0.374 120.910 120.500 0.060 0.000 2.105 149 R HA -0.013 4.364 4.340 0.061 0.000 0.239 149 R C 2.628 179.005 176.300 0.129 0.000 1.135 149 R CA 2.785 58.924 56.100 0.066 0.000 0.967 149 R CB -0.893 29.432 30.300 0.042 0.000 0.861 149 R HN 0.424 nan 8.270 nan 0.000 0.442 150 T N 0.041 114.707 114.554 0.187 0.000 2.737 150 T HA -0.074 4.313 4.350 0.061 0.000 0.265 150 T C 1.771 176.590 174.700 0.198 0.000 1.038 150 T CA 1.321 63.593 62.100 0.286 0.000 1.144 150 T CB -0.247 68.811 68.868 0.316 0.000 0.866 150 T HN 0.265 nan 8.240 nan 0.000 0.434 151 R N 0.735 121.314 120.500 0.132 0.000 2.091 151 R HA -0.120 4.257 4.340 0.061 0.000 0.238 151 R C 2.668 179.028 176.300 0.100 0.000 1.136 151 R CA 1.310 57.470 56.100 0.101 0.000 0.959 151 R CB -0.198 30.145 30.300 0.072 0.000 0.856 151 R HN 0.341 nan 8.270 nan 0.000 0.437 152 Q N 0.814 120.667 119.800 0.089 0.000 2.119 152 Q HA -0.145 4.232 4.340 0.061 0.000 0.201 152 Q C 1.992 178.037 176.000 0.074 0.000 0.972 152 Q CA 1.467 57.312 55.803 0.070 0.000 0.847 152 Q CB -0.086 28.682 28.738 0.049 0.000 0.903 152 Q HN 0.449 nan 8.270 nan 0.000 0.433 153 I N 0.466 121.094 120.570 0.097 0.000 2.252 153 I HA -0.267 3.939 4.170 0.061 0.000 0.245 153 I C 2.376 178.572 176.117 0.132 0.000 1.102 153 I CA 0.717 62.074 61.300 0.095 0.000 1.385 153 I CB -0.195 37.862 38.000 0.095 0.000 1.064 153 I HN 0.143 nan 8.210 nan 0.000 0.414 154 I N 0.629 121.297 120.570 0.162 0.000 2.163 154 I HA -0.307 3.900 4.170 0.061 0.000 0.243 154 I C 2.458 178.638 176.117 0.106 0.000 1.085 154 I CA 1.582 62.967 61.300 0.142 0.000 1.347 154 I CB -0.421 37.657 38.000 0.130 0.000 1.044 154 I HN 0.240 nan 8.210 nan 0.000 0.408 155 E N 0.410 120.667 120.200 0.096 0.000 2.051 155 E HA -0.305 4.082 4.350 0.061 0.000 0.192 155 E C 2.057 178.695 176.600 0.063 0.000 0.991 155 E CA 1.615 58.065 56.400 0.082 0.000 0.799 155 E CB -0.133 29.617 29.700 0.084 0.000 0.748 155 E HN 0.407 nan 8.360 nan 0.000 0.449 156 E N 0.589 120.822 120.200 0.055 0.000 2.118 156 E HA -0.184 4.203 4.350 0.061 0.000 0.195 156 E C 1.885 178.504 176.600 0.032 0.000 0.992 156 E CA 1.412 57.833 56.400 0.036 0.000 0.804 156 E CB 0.060 29.775 29.700 0.026 0.000 0.741 156 E HN 0.133 nan 8.360 nan 0.000 0.458 157 M N 0.011 119.638 119.600 0.044 0.000 2.394 157 M HA 0.035 4.552 4.480 0.061 0.000 0.266 157 M C 2.345 178.662 176.300 0.028 0.000 1.098 157 M CA 1.353 56.673 55.300 0.033 0.000 1.149 157 M CB -0.343 32.287 32.600 0.049 0.000 1.369 157 M HN 0.270 nan 8.290 nan 0.000 0.450 158 S N -0.712 115.018 115.700 0.049 0.000 2.458 158 S HA 0.191 4.698 4.470 0.061 0.000 0.223 158 S C 1.673 176.295 174.600 0.038 0.000 1.019 158 S CA 0.912 59.141 58.200 0.049 0.000 0.937 158 S CB -0.057 63.188 63.200 0.075 0.000 0.788 158 S HN 0.601 nan 8.310 nan 0.000 0.511 159 G N 0.983 109.805 108.800 0.036 0.000 2.179 159 G HA2 -0.105 3.892 3.960 0.061 0.000 0.260 159 G HA3 -0.105 3.892 3.960 0.061 0.000 0.260 159 G C 0.238 175.156 174.900 0.031 0.000 0.977 159 G CA 0.136 45.252 45.100 0.027 0.000 0.641 159 G HN 1.290 nan 8.290 nan 0.000 0.533 160 A N -0.184 122.665 122.820 0.049 0.000 2.282 160 A HA 0.849 5.206 4.320 0.061 0.000 0.319 160 A C 0.535 178.167 177.584 0.081 0.000 1.121 160 A CA 0.580 52.651 52.037 0.057 0.000 0.836 160 A CB 1.045 20.092 19.000 0.077 0.000 1.146 160 A HN 0.927 nan 8.150 nan 0.000 0.494 161 S N -0.431 115.322 115.700 0.089 0.000 2.541 161 S HA 0.562 5.069 4.470 0.061 0.000 0.283 161 S C -0.541 174.273 174.600 0.357 0.000 1.196 161 S CA -0.436 57.868 58.200 0.174 0.000 1.062 161 S CB 1.216 64.442 63.200 0.042 0.000 1.009 161 S HN 0.574 nan 8.310 nan 0.000 0.502 162 V N 2.383 122.510 119.914 0.355 0.000 2.638 162 V HA 0.616 4.773 4.120 0.061 0.000 0.306 162 V C -0.279 175.803 176.094 -0.020 0.000 1.052 162 V CA -0.625 61.813 62.300 0.230 0.000 0.885 162 V CB 1.991 33.887 31.823 0.121 0.000 0.999 162 V HN 0.813 nan 8.190 nan 0.000 0.424 163 S N 4.048 119.498 115.700 -0.416 0.000 2.519 163 S HA 0.755 5.262 4.470 0.061 0.000 0.309 163 S C -0.981 173.453 174.600 -0.276 0.000 1.100 163 S CA -0.450 57.374 58.200 -0.626 0.000 1.059 163 S CB 1.541 63.876 63.200 -1.442 0.000 1.008 163 S HN 0.481 nan 8.310 nan 0.000 0.478 164 V N 6.175 126.011 119.914 -0.130 0.000 2.398 164 V HA 0.601 4.757 4.120 0.061 0.000 0.286 164 V C -1.077 175.045 176.094 0.047 0.000 1.026 164 V CA -0.504 61.774 62.300 -0.036 0.000 0.868 164 V CB 0.930 32.741 31.823 -0.019 0.000 0.982 164 V HN 0.897 nan 8.190 nan 0.000 0.443 165 Y N 3.536 123.771 120.300 -0.109 0.000 2.376 165 Y HA 0.522 5.109 4.550 0.061 0.000 0.321 165 Y C 0.592 176.451 175.900 -0.069 0.000 1.189 165 Y CA 0.484 58.527 58.100 -0.095 0.000 1.069 165 Y CB 1.536 39.922 38.460 -0.123 0.000 1.292 165 Y HN 0.965 nan 8.280 nan 0.000 0.430 166 G N 5.178 113.644 108.800 -0.556 0.000 2.629 166 G HA2 -0.405 3.592 3.960 0.061 0.000 0.313 166 G HA3 -0.405 3.592 3.960 0.061 0.000 0.313 166 G C 0.495 175.291 174.900 -0.173 0.000 1.217 166 G CA 0.894 45.754 45.100 -0.400 0.000 0.994 166 G HN 0.878 nan 8.290 nan 0.000 0.549 167 K N 0.902 121.239 120.400 -0.105 0.000 2.374 167 K HA 0.340 4.697 4.320 0.061 0.000 0.196 167 K C 0.792 177.374 176.600 -0.030 0.000 1.023 167 K CA 0.954 57.206 56.287 -0.060 0.000 1.103 167 K CB 0.354 32.825 32.500 -0.048 0.000 0.848 167 K HN 0.824 nan 8.250 nan 0.000 0.528 168 T N -2.109 112.437 114.554 -0.013 0.000 2.924 168 T HA 0.476 4.863 4.350 0.061 0.000 0.291 168 T C -0.693 174.012 174.700 0.007 0.000 1.045 168 T CA -0.876 61.228 62.100 0.007 0.000 1.015 168 T CB 2.157 71.043 68.868 0.029 0.000 1.103 168 T HN -0.066 nan 8.240 nan 0.000 0.496 169 V N 0.962 120.879 119.914 0.005 0.000 2.487 169 V HA 0.814 4.971 4.120 0.061 0.000 0.298 169 V C -0.452 175.652 176.094 0.018 0.000 1.028 169 V CA -0.628 61.670 62.300 -0.003 0.000 0.860 169 V CB 0.796 32.619 31.823 -0.001 0.000 0.991 169 V HN 1.435 nan 8.190 nan 0.000 0.427 170 A N 7.484 130.304 122.820 0.001 0.000 2.330 170 A HA 0.900 5.257 4.320 0.061 0.000 0.327 170 A C -0.819 176.911 177.584 0.243 0.000 1.155 170 A CA -0.651 51.451 52.037 0.108 0.000 0.803 170 A CB 0.985 20.058 19.000 0.122 0.000 1.208 170 A HN 0.851 nan 8.150 nan 0.000 0.477 171 I N 3.187 123.918 120.570 0.268 0.000 2.465 171 I HA 0.370 4.577 4.170 0.061 0.000 0.291 171 I C -0.828 175.413 176.117 0.207 0.000 1.014 171 I CA -0.600 60.861 61.300 0.269 0.000 1.093 171 I CB 1.771 39.866 38.000 0.158 0.000 1.267 171 I HN 0.396 nan 8.210 nan 0.000 0.431 172 I N 4.424 125.059 120.570 0.108 0.000 2.412 172 I HA 0.824 5.031 4.170 0.061 0.000 0.296 172 I C 0.545 176.654 176.117 -0.014 0.000 0.987 172 I CA -0.184 61.087 61.300 -0.048 0.000 1.180 172 I CB 0.843 38.675 38.000 -0.280 0.000 1.340 172 I HN 0.816 nan 8.210 nan 0.000 0.455 173 G N 5.781 114.574 108.800 -0.010 0.000 2.321 173 G HA2 0.118 4.115 3.960 0.061 0.000 0.296 173 G HA3 0.118 4.115 3.960 0.061 0.000 0.296 173 G C -1.328 173.554 174.900 -0.031 0.000 1.287 173 G CA -0.929 44.160 45.100 -0.018 0.000 0.846 173 G HN 0.723 nan 8.290 nan 0.000 0.508 174 N N -0.112 118.570 118.700 -0.030 0.000 2.408 174 N HA 0.372 5.149 4.740 0.061 0.000 0.260 174 N C -1.881 173.682 175.510 0.089 0.000 1.242 174 N CA -1.131 51.913 53.050 -0.010 0.000 0.959 174 N CB 2.304 40.775 38.487 -0.028 0.000 1.201 174 N HN 0.079 nan 8.380 nan 0.000 0.511 175 P HA -0.071 nan 4.420 nan 0.000 0.216 175 P C 1.386 178.740 177.300 0.091 0.000 1.150 175 P CA 1.068 64.255 63.100 0.145 0.000 0.837 175 P CB 0.109 31.896 31.700 0.145 0.000 0.786 176 I N -0.710 119.902 120.570 0.070 0.000 2.142 176 I HA -0.304 3.903 4.170 0.061 0.000 0.240 176 I C 2.534 178.684 176.117 0.055 0.000 1.078 176 I CA 1.673 63.005 61.300 0.054 0.000 1.343 176 I CB -0.872 37.151 38.000 0.037 0.000 1.046 176 I HN -0.046 nan 8.210 nan 0.000 0.405 177 Q N 0.443 120.272 119.800 0.049 0.000 2.096 177 Q HA -0.217 4.160 4.340 0.061 0.000 0.204 177 Q C 2.370 178.412 176.000 0.070 0.000 0.982 177 Q CA 1.716 57.549 55.803 0.050 0.000 0.850 177 Q CB -0.272 28.488 28.738 0.036 0.000 0.901 177 Q HN 0.546 nan 8.270 nan 0.000 0.422 178 I N 0.620 121.237 120.570 0.079 0.000 2.226 178 I HA -0.238 3.969 4.170 0.061 0.000 0.245 178 I C 2.550 178.719 176.117 0.087 0.000 1.100 178 I CA 0.973 62.326 61.300 0.090 0.000 1.374 178 I CB -0.229 37.834 38.000 0.104 0.000 1.057 178 I HN 0.232 nan 8.210 nan 0.000 0.413 179 E N 1.042 121.293 120.200 0.084 0.000 2.150 179 E HA -0.170 4.217 4.350 0.061 0.000 0.193 179 E C 2.258 178.929 176.600 0.118 0.000 0.985 179 E CA 1.140 57.592 56.400 0.086 0.000 0.814 179 E CB 0.031 29.777 29.700 0.077 0.000 0.752 179 E HN 0.501 nan 8.360 nan 0.000 0.466 180 I N 0.573 121.217 120.570 0.124 0.000 2.202 180 I HA -0.240 3.967 4.170 0.061 0.000 0.242 180 I C 2.542 178.774 176.117 0.192 0.000 1.091 180 I CA 1.130 62.536 61.300 0.177 0.000 1.368 180 I CB -0.280 37.778 38.000 0.097 0.000 1.058 180 I HN 0.021 nan 8.210 nan 0.000 0.410 181 A N 0.388 123.286 122.820 0.130 0.000 1.898 181 A HA -0.231 4.126 4.320 0.061 0.000 0.216 181 A C 2.386 180.024 177.584 0.091 0.000 1.181 181 A CA 1.597 53.704 52.037 0.116 0.000 0.620 181 A CB -0.507 18.555 19.000 0.102 0.000 0.819 181 A HN 0.298 nan 8.150 nan 0.000 0.442 182 K N -0.711 119.737 120.400 0.079 0.000 2.009 182 K HA -0.168 4.189 4.320 0.061 0.000 0.210 182 K C 2.074 178.682 176.600 0.013 0.000 1.049 182 K CA 2.031 58.346 56.287 0.046 0.000 0.929 182 K CB -0.415 32.113 32.500 0.046 0.000 0.714 182 K HN 0.474 nan 8.250 nan 0.000 0.440 183 T N 0.845 115.411 114.554 0.020 0.000 2.652 183 T HA -0.156 4.230 4.350 0.061 0.000 0.267 183 T C 1.896 176.496 174.700 -0.167 0.000 1.039 183 T CA 1.504 63.551 62.100 -0.088 0.000 1.153 183 T CB -0.366 68.443 68.868 -0.099 0.000 0.863 183 T HN 0.424 nan 8.240 nan 0.000 0.428 184 A N 0.966 123.756 122.820 -0.050 0.000 1.908 184 A HA -0.054 4.303 4.320 0.061 0.000 0.218 184 A C 2.308 179.844 177.584 -0.079 0.000 1.181 184 A CA 1.360 53.366 52.037 -0.051 0.000 0.627 184 A CB -0.831 18.242 19.000 0.123 0.000 0.818 184 A HN 0.530 nan 8.150 nan 0.000 0.445 185 I N -0.589 119.960 120.570 -0.036 0.000 2.252 185 I HA -0.252 3.955 4.170 0.061 0.000 0.245 185 I C 2.519 178.593 176.117 -0.072 0.000 1.102 185 I CA 1.575 62.849 61.300 -0.043 0.000 1.385 185 I CB -0.408 37.586 38.000 -0.009 0.000 1.064 185 I HN 0.419 nan 8.210 nan 0.000 0.414 186 E N 0.897 121.053 120.200 -0.074 0.000 2.085 186 E HA -0.254 4.133 4.350 0.061 0.000 0.194 186 E C 2.159 178.690 176.600 -0.115 0.000 0.994 186 E CA 1.225 57.575 56.400 -0.084 0.000 0.801 186 E CB -0.052 29.600 29.700 -0.080 0.000 0.743 186 E HN 0.431 nan 8.360 nan 0.000 0.453 187 K N 0.508 120.812 120.400 -0.160 0.000 2.063 187 K HA -0.164 4.193 4.320 0.061 0.000 0.208 187 K C 2.222 178.725 176.600 -0.163 0.000 1.048 187 K CA 1.088 57.268 56.287 -0.179 0.000 0.928 187 K CB -0.204 32.152 32.500 -0.240 0.000 0.713 187 K HN 0.140 nan 8.250 nan 0.000 0.442 188 L N 0.349 121.467 121.223 -0.175 0.000 2.093 188 L HA -0.144 4.233 4.340 0.061 0.000 0.208 188 L C 2.581 179.371 176.870 -0.134 0.000 1.085 188 L CA 0.922 55.643 54.840 -0.198 0.000 0.755 188 L CB -0.495 41.427 42.059 -0.229 0.000 0.904 188 L HN 0.199 nan 8.230 nan 0.000 0.435 189 A N 0.226 122.986 122.820 -0.101 0.000 1.873 189 A HA -0.165 4.192 4.320 0.061 0.000 0.215 189 A C 2.297 179.841 177.584 -0.067 0.000 1.186 189 A CA 1.238 53.232 52.037 -0.072 0.000 0.616 189 A CB -0.409 18.556 19.000 -0.058 0.000 0.823 189 A HN 0.298 nan 8.150 nan 0.000 0.442 190 R N -1.322 119.133 120.500 -0.075 0.000 2.339 190 R HA 0.140 4.517 4.340 0.061 0.000 0.199 190 R C 1.162 177.423 176.300 -0.064 0.000 1.018 190 R CA 0.606 56.667 56.100 -0.065 0.000 1.036 190 R CB -0.118 30.141 30.300 -0.069 0.000 0.899 190 R HN 0.742 nan 8.270 nan 0.000 0.473 191 G N -0.364 108.390 108.800 -0.076 0.000 2.168 191 G HA2 -0.226 3.771 3.960 0.061 0.000 0.197 191 G HA3 -0.226 3.771 3.960 0.061 0.000 0.197 191 G C -0.007 174.848 174.900 -0.076 0.000 0.997 191 G CA -0.208 44.852 45.100 -0.066 0.000 0.658 191 G HN 0.254 nan 8.290 nan 0.000 0.513 192 S N 2.930 118.568 115.700 -0.103 0.000 2.549 192 S HA 0.431 4.938 4.470 0.061 0.000 0.286 192 S C -1.387 173.141 174.600 -0.120 0.000 1.314 192 S CA -0.137 57.999 58.200 -0.107 0.000 1.062 192 S CB 1.082 64.201 63.200 -0.135 0.000 0.865 192 S HN 0.456 nan 8.310 nan 0.000 0.498 193 P HA 0.128 nan 4.420 nan 0.000 0.269 193 P C 0.182 177.428 177.300 -0.090 0.000 1.209 193 P CA -0.143 62.935 63.100 -0.035 0.000 0.776 193 P CB 0.472 32.176 31.700 0.007 0.000 0.876 194 H N 1.810 120.795 119.070 -0.142 0.000 2.319 194 H HA -0.167 4.426 4.556 0.061 0.000 0.297 194 H C 2.263 177.368 175.328 -0.371 0.000 1.097 194 H CA 2.802 58.657 56.048 -0.321 0.000 1.285 194 H CB -0.913 28.706 29.762 -0.237 0.000 1.368 194 H HN 0.667 nan 8.280 nan 0.000 0.495 195 G N -0.292 108.537 108.800 0.049 0.000 2.599 195 G HA2 -0.389 3.608 3.960 0.061 0.000 0.219 195 G HA3 -0.389 3.608 3.960 0.061 0.000 0.219 195 G C 1.986 176.923 174.900 0.062 0.000 1.193 195 G CA 1.960 47.133 45.100 0.122 0.000 0.778 195 G HN 0.571 nan 8.290 nan 0.000 0.589 196 S N -0.165 115.540 115.700 0.010 0.000 2.423 196 S HA -0.012 4.494 4.470 0.061 0.000 0.231 196 S C 2.277 176.895 174.600 0.031 0.000 1.014 196 S CA 1.360 59.577 58.200 0.029 0.000 0.965 196 S CB -0.186 63.021 63.200 0.012 0.000 0.785 196 S HN 0.135 nan 8.310 nan 0.000 0.495 197 V N 0.963 120.825 119.914 -0.087 0.000 2.307 197 V HA -0.150 4.007 4.120 0.061 0.000 0.245 197 V C 2.242 178.385 176.094 0.082 0.000 1.045 197 V CA 1.933 64.190 62.300 -0.071 0.000 1.024 197 V CB -1.059 30.607 31.823 -0.262 0.000 0.651 197 V HN 0.591 nan 8.190 nan 0.000 0.449 198 Y N 0.146 120.515 120.300 0.115 0.000 2.181 198 Y HA -0.212 4.374 4.550 0.061 0.000 0.288 198 Y C 2.800 178.747 175.900 0.079 0.000 1.146 198 Y CA 1.298 59.456 58.100 0.096 0.000 1.164 198 Y CB -0.281 38.228 38.460 0.082 0.000 0.982 198 Y HN 0.098 nan 8.280 nan 0.000 0.515 199 R N -0.693 119.946 120.500 0.232 0.000 2.096 199 R HA -0.223 4.154 4.340 0.061 0.000 0.235 199 R C 2.128 178.503 176.300 0.125 0.000 1.127 199 R CA 1.832 58.020 56.100 0.147 0.000 0.968 199 R CB -0.685 29.686 30.300 0.119 0.000 0.861 199 R HN 0.469 nan 8.270 nan 0.000 0.440 200 Y N 1.308 121.636 120.300 0.046 0.000 2.114 200 Y HA -0.258 4.328 4.550 0.061 0.000 0.284 200 Y C 1.921 177.846 175.900 0.042 0.000 1.143 200 Y CA 1.335 59.453 58.100 0.030 0.000 1.135 200 Y CB -0.266 38.197 38.460 0.006 0.000 0.980 200 Y HN -0.116 nan 8.280 nan 0.000 0.499 201 L N 1.067 122.221 121.223 -0.115 0.000 2.043 201 L HA -0.248 4.129 4.340 0.061 0.000 0.212 201 L C 2.442 179.231 176.870 -0.134 0.000 1.075 201 L CA 2.084 56.829 54.840 -0.158 0.000 0.752 201 L CB -1.505 40.614 42.059 0.098 0.000 0.891 201 L HN 0.357 nan 8.230 nan 0.000 0.432 202 E N -0.928 119.250 120.200 -0.037 0.000 2.077 202 E HA -0.215 4.172 4.350 0.061 0.000 0.193 202 E C 2.455 179.011 176.600 -0.073 0.000 0.989 202 E CA 0.979 57.362 56.400 -0.029 0.000 0.800 202 E CB -0.067 29.643 29.700 0.017 0.000 0.746 202 E HN 0.217 nan 8.360 nan 0.000 0.452 203 R N 0.100 120.533 120.500 -0.110 0.000 2.073 203 R HA -0.114 4.263 4.340 0.061 0.000 0.234 203 R C 2.081 178.284 176.300 -0.161 0.000 1.134 203 R CA 1.215 57.246 56.100 -0.115 0.000 0.952 203 R CB 0.027 30.269 30.300 -0.097 0.000 0.850 203 R HN 0.057 nan 8.270 nan 0.000 0.433 204 R N 0.888 121.211 120.500 -0.295 0.000 2.075 204 R HA -0.134 4.242 4.340 0.061 0.000 0.232 204 R C 2.241 178.462 176.300 -0.132 0.000 1.126 204 R CA 1.419 57.370 56.100 -0.247 0.000 0.963 204 R CB -0.556 29.519 30.300 -0.375 0.000 0.858 204 R HN 0.292 nan 8.270 nan 0.000 0.435 205 K N 1.440 121.772 120.400 -0.114 0.000 2.032 205 K HA -0.171 4.186 4.320 0.061 0.000 0.209 205 K C 1.987 178.558 176.600 -0.048 0.000 1.048 205 K CA 1.697 57.947 56.287 -0.062 0.000 0.927 205 K CB -0.096 32.377 32.500 -0.045 0.000 0.712 205 K HN -0.060 nan 8.250 nan 0.000 0.441 206 K N 0.444 120.813 120.400 -0.051 0.000 2.360 206 K HA -0.103 4.253 4.320 0.061 0.000 0.201 206 K C -0.316 176.266 176.600 -0.031 0.000 1.046 206 K CA 1.092 57.358 56.287 -0.035 0.000 0.940 206 K CB 0.059 32.541 32.500 -0.031 0.000 0.748 206 K HN 0.235 nan 8.250 nan 0.000 0.465 207 D N 1.492 121.869 120.400 -0.039 0.000 2.713 207 D HA 0.061 4.738 4.640 0.061 0.000 0.229 207 D C -0.276 176.011 176.300 -0.021 0.000 1.136 207 D CA 0.275 54.259 54.000 -0.028 0.000 1.010 207 D CB 0.229 41.011 40.800 -0.030 0.000 1.084 207 D HN 0.050 nan 8.370 nan 0.000 0.495 208 L N 0.000 121.213 121.223 -0.017 0.000 2.949 208 L HA 0.000 4.377 4.340 0.061 0.000 0.249 208 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 208 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502