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 3c8c_1_A DATA FIRST_RESID 61 DATA SEQUENCE SLRSXVSDSV DEIVDGVSKT TAEVINGRKS IAQYATSLIE NNPEPDNVRT DATA SEQUENCE IISQPLIKNT FLLVGFGLEK DGSNINNDPS WNPGPTWDPR VRPWYKDAKN DATA SEQUENCE AGKLVITAPY ADSASGEILV SVATPVKDSA TGQFLGSIFY DVSLAELAEL DATA SEQUENCE VNEVKLFDAG YVFIVSEDGT TIAHPKKEFN GKPXSEFLGE SKINVDTHQV DATA SEQUENCE IINGKPYAVS FSDVEGEDWY VGVVIDEEIA YAALDELRRS 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.635 174.600 0.058 0.000 1.055 61 S CA 0.000 58.222 58.200 0.037 0.000 1.107 61 S CB 0.000 63.223 63.200 0.038 0.000 0.593 62 L N 1.052 122.322 121.223 0.078 0.000 2.017 62 L HA -0.073 4.381 4.340 0.190 0.000 0.208 62 L C 2.925 179.933 176.870 0.231 0.000 1.073 62 L CA 1.513 56.438 54.840 0.140 0.000 0.745 62 L CB -0.427 41.725 42.059 0.154 0.000 0.894 62 L HN 0.801 nan 8.230 nan 0.000 0.432 63 R N -0.741 119.901 120.500 0.236 0.000 2.080 63 R HA -0.094 4.360 4.340 0.190 0.000 0.236 63 R C 1.395 177.769 176.300 0.122 0.000 1.137 63 R CA 0.908 57.165 56.100 0.261 0.000 0.943 63 R CB -0.408 29.993 30.300 0.168 0.000 0.846 63 R HN 0.280 nan 8.270 nan 0.000 0.431 67 S N 0.662 116.323 115.700 -0.066 0.000 2.368 67 S HA -0.240 4.344 4.470 0.190 0.000 0.225 67 S C 1.396 175.984 174.600 -0.020 0.000 1.030 67 S CA 2.066 60.246 58.200 -0.033 0.000 0.999 67 S CB -0.400 62.801 63.200 0.002 0.000 0.844 67 S HN 0.589 nan 8.310 nan 0.000 0.459 68 D N 1.570 121.965 120.400 -0.008 0.000 2.144 68 D HA 0.028 4.782 4.640 0.190 0.000 0.200 68 D C 2.193 178.489 176.300 -0.006 0.000 0.978 68 D CA 1.196 55.196 54.000 -0.001 0.000 0.833 68 D CB -0.522 40.283 40.800 0.008 0.000 0.961 68 D HN 0.439 nan 8.370 nan 0.000 0.470 69 S N -0.128 115.568 115.700 -0.007 0.000 2.368 69 S HA -0.100 4.484 4.470 0.190 0.000 0.225 69 S C 2.321 176.900 174.600 -0.034 0.000 1.030 69 S CA 0.507 58.706 58.200 -0.001 0.000 0.999 69 S CB -0.163 63.061 63.200 0.040 0.000 0.844 69 S HN 0.080 nan 8.310 nan 0.000 0.459 70 V N 2.437 122.321 119.914 -0.051 0.000 2.287 70 V HA -0.214 4.020 4.120 0.190 0.000 0.248 70 V C 2.143 178.198 176.094 -0.066 0.000 1.053 70 V CA 1.930 64.184 62.300 -0.076 0.000 1.027 70 V CB -0.719 31.055 31.823 -0.083 0.000 0.646 70 V HN 0.379 nan 8.190 nan 0.000 0.447 71 D N -0.518 119.860 120.400 -0.037 0.000 2.117 71 D HA -0.189 4.565 4.640 0.190 0.000 0.197 71 D C 2.224 178.512 176.300 -0.020 0.000 0.987 71 D CA 1.516 55.505 54.000 -0.018 0.000 0.829 71 D CB -0.159 40.641 40.800 0.000 0.000 0.961 71 D HN 0.586 nan 8.370 nan 0.000 0.460 72 E N 0.042 120.230 120.200 -0.021 0.000 2.106 72 E HA -0.123 4.341 4.350 0.190 0.000 0.192 72 E C 2.285 178.864 176.600 -0.035 0.000 0.984 72 E CA 0.385 56.773 56.400 -0.019 0.000 0.806 72 E CB -0.001 29.692 29.700 -0.011 0.000 0.750 72 E HN 0.223 nan 8.360 nan 0.000 0.458 73 I N 0.810 121.346 120.570 -0.057 0.000 2.099 73 I HA -0.286 3.998 4.170 0.190 0.000 0.239 73 I C 2.569 178.639 176.117 -0.078 0.000 1.066 73 I CA 1.414 62.665 61.300 -0.082 0.000 1.324 73 I CB -0.395 37.532 38.000 -0.122 0.000 1.037 73 I HN 0.135 nan 8.210 nan 0.000 0.401 74 V N -1.784 118.081 119.914 -0.082 0.000 2.515 74 V HA -0.239 3.995 4.120 0.190 0.000 0.250 74 V C 1.960 178.040 176.094 -0.022 0.000 1.058 74 V CA 2.155 64.412 62.300 -0.071 0.000 1.064 74 V CB -0.880 30.893 31.823 -0.083 0.000 0.675 74 V HN 0.388 nan 8.190 nan 0.000 0.461 75 D N 1.560 121.953 120.400 -0.012 0.000 2.097 75 D HA -0.012 4.742 4.640 0.190 0.000 0.197 75 D C 2.219 178.517 176.300 -0.003 0.000 0.984 75 D CA 1.811 55.813 54.000 0.004 0.000 0.826 75 D CB -0.549 40.254 40.800 0.006 0.000 0.973 75 D HN 0.439 nan 8.370 nan 0.000 0.460 76 G N -0.140 108.652 108.800 -0.013 0.000 2.404 76 G HA2 -0.189 3.885 3.960 0.190 0.000 0.215 76 G HA3 -0.189 3.885 3.960 0.190 0.000 0.215 76 G C 1.758 176.649 174.900 -0.014 0.000 1.174 76 G CA 0.949 46.040 45.100 -0.014 0.000 0.780 76 G HN 0.288 nan 8.290 nan 0.000 0.537 77 V N 1.932 121.832 119.914 -0.023 0.000 2.515 77 V HA -0.171 4.063 4.120 0.190 0.000 0.250 77 V C 3.219 179.315 176.094 0.002 0.000 1.058 77 V CA 2.170 64.459 62.300 -0.019 0.000 1.064 77 V CB -0.280 31.519 31.823 -0.040 0.000 0.675 77 V HN 0.610 nan 8.190 nan 0.000 0.461 78 S N -0.004 115.700 115.700 0.007 0.000 2.402 78 S HA -0.197 4.387 4.470 0.190 0.000 0.229 78 S C 1.930 176.542 174.600 0.019 0.000 1.021 78 S CA 1.219 59.436 58.200 0.027 0.000 0.974 78 S CB -0.325 62.894 63.200 0.031 0.000 0.800 78 S HN 0.615 nan 8.310 nan 0.000 0.484 79 K N 0.372 120.776 120.400 0.007 0.000 2.025 79 K HA -0.030 4.404 4.320 0.190 0.000 0.207 79 K C 2.543 179.145 176.600 0.003 0.000 1.049 79 K CA 1.546 57.834 56.287 0.001 0.000 0.933 79 K CB -0.672 31.826 32.500 -0.003 0.000 0.714 79 K HN 0.416 nan 8.250 nan 0.000 0.438 80 T N 0.336 114.892 114.554 0.003 0.000 2.821 80 T HA -0.111 4.353 4.350 0.190 0.000 0.267 80 T C 1.788 176.497 174.700 0.016 0.000 1.046 80 T CA 1.738 63.840 62.100 0.004 0.000 1.139 80 T CB -0.222 68.645 68.868 -0.002 0.000 0.871 80 T HN 0.195 nan 8.240 nan 0.000 0.454 81 T N 1.556 116.130 114.554 0.033 0.000 2.746 81 T HA 0.043 4.507 4.350 0.190 0.000 0.267 81 T C 2.244 176.982 174.700 0.063 0.000 1.039 81 T CA 1.200 63.342 62.100 0.069 0.000 1.142 81 T CB -0.649 68.284 68.868 0.109 0.000 0.866 81 T HN 0.477 nan 8.240 nan 0.000 0.444 82 A N 1.949 124.790 122.820 0.034 0.000 1.883 82 A HA -0.156 4.278 4.320 0.190 0.000 0.217 82 A C 2.312 179.891 177.584 -0.009 0.000 1.186 82 A CA 1.393 53.431 52.037 0.001 0.000 0.624 82 A CB -0.421 18.570 19.000 -0.015 0.000 0.822 82 A HN 0.368 nan 8.150 nan 0.000 0.444 83 E N -0.082 120.114 120.200 -0.006 0.000 2.077 83 E HA -0.127 4.337 4.350 0.190 0.000 0.193 83 E C 2.240 178.832 176.600 -0.013 0.000 0.989 83 E CA 1.363 57.754 56.400 -0.014 0.000 0.800 83 E CB -0.822 28.870 29.700 -0.015 0.000 0.746 83 E HN 0.404 nan 8.360 nan 0.000 0.452 84 V N 2.053 121.966 119.914 -0.000 0.000 2.261 84 V HA -0.233 4.001 4.120 0.190 0.000 0.246 84 V C 2.438 178.535 176.094 0.004 0.000 1.047 84 V CA 1.313 63.612 62.300 -0.001 0.000 1.015 84 V CB -0.403 31.428 31.823 0.014 0.000 0.642 84 V HN 0.191 nan 8.190 nan 0.000 0.446 85 I N 0.749 121.336 120.570 0.027 0.000 2.226 85 I HA -0.191 4.093 4.170 0.190 0.000 0.245 85 I C 2.298 178.408 176.117 -0.011 0.000 1.100 85 I CA 1.577 62.893 61.300 0.027 0.000 1.374 85 I CB -1.597 36.416 38.000 0.021 0.000 1.057 85 I HN 0.385 nan 8.210 nan 0.000 0.413 86 N N 1.346 120.028 118.700 -0.030 0.000 2.166 86 N HA -0.120 4.734 4.740 0.190 0.000 0.186 86 N C 2.008 177.499 175.510 -0.032 0.000 1.019 86 N CA 1.529 54.555 53.050 -0.039 0.000 0.856 86 N CB -0.732 37.729 38.487 -0.043 0.000 0.993 86 N HN 0.425 nan 8.380 nan 0.000 0.426 87 G N 0.979 109.760 108.800 -0.032 0.000 2.418 87 G HA2 -0.240 3.835 3.960 0.190 0.000 0.217 87 G HA3 -0.240 3.835 3.960 0.190 0.000 0.217 87 G C 1.687 176.566 174.900 -0.035 0.000 1.158 87 G CA 0.447 45.523 45.100 -0.041 0.000 0.771 87 G HN 0.300 nan 8.290 nan 0.000 0.545 88 R N 0.297 120.782 120.500 -0.026 0.000 2.090 88 R HA 0.062 4.516 4.340 0.190 0.000 0.228 88 R C 2.615 178.993 176.300 0.130 0.000 1.110 88 R CA 1.038 57.136 56.100 -0.002 0.000 0.973 88 R CB -0.219 30.056 30.300 -0.042 0.000 0.869 88 R HN 0.281 nan 8.270 nan 0.000 0.440 89 K N 0.676 121.111 120.400 0.059 0.000 2.063 89 K HA -0.140 4.294 4.320 0.190 0.000 0.208 89 K C 2.344 178.923 176.600 -0.034 0.000 1.048 89 K CA 1.922 58.210 56.287 0.001 0.000 0.928 89 K CB -0.184 32.298 32.500 -0.030 0.000 0.713 89 K HN 0.190 nan 8.250 nan 0.000 0.442 90 S N 1.179 116.865 115.700 -0.023 0.000 2.382 90 S HA -0.136 4.448 4.470 0.190 0.000 0.228 90 S C 2.046 176.644 174.600 -0.004 0.000 1.027 90 S CA 0.961 59.144 58.200 -0.028 0.000 0.991 90 S CB -0.517 62.657 63.200 -0.043 0.000 0.823 90 S HN 0.203 nan 8.310 nan 0.000 0.469 91 I N 2.193 122.774 120.570 0.017 0.000 2.252 91 I HA -0.102 4.182 4.170 0.190 0.000 0.245 91 I C 3.083 179.213 176.117 0.022 0.000 1.102 91 I CA 1.074 62.422 61.300 0.079 0.000 1.385 91 I CB -0.630 37.425 38.000 0.092 0.000 1.064 91 I HN 0.437 nan 8.210 nan 0.000 0.414 92 A N 0.122 122.846 122.820 -0.160 0.000 1.902 92 A HA -0.292 4.142 4.320 0.190 0.000 0.217 92 A C 2.233 179.562 177.584 -0.425 0.000 1.181 92 A CA 1.966 53.530 52.037 -0.789 0.000 0.623 92 A CB -0.618 17.656 19.000 -1.209 0.000 0.818 92 A HN 0.410 nan 8.150 nan 0.000 0.443 93 Q N -1.444 118.247 119.800 -0.183 0.000 2.084 93 Q HA -0.198 4.256 4.340 0.190 0.000 0.202 93 Q C 1.836 177.846 176.000 0.017 0.000 0.978 93 Q CA 2.198 57.960 55.803 -0.068 0.000 0.844 93 Q CB -0.653 28.066 28.738 -0.031 0.000 0.898 93 Q HN 0.696 nan 8.270 nan 0.000 0.426 94 Y N 0.143 120.391 120.300 -0.086 0.000 2.114 94 Y HA -0.162 4.502 4.550 0.190 0.000 0.284 94 Y C 2.059 177.934 175.900 -0.043 0.000 1.143 94 Y CA 1.861 59.929 58.100 -0.053 0.000 1.135 94 Y CB -0.955 37.481 38.460 -0.039 0.000 0.980 94 Y HN 0.169 nan 8.280 nan 0.000 0.499 95 A N -0.723 122.053 122.820 -0.073 0.000 1.908 95 A HA -0.217 4.217 4.320 0.190 0.000 0.218 95 A C 2.265 179.780 177.584 -0.116 0.000 1.181 95 A CA 2.453 54.411 52.037 -0.132 0.000 0.627 95 A CB -1.406 17.627 19.000 0.055 0.000 0.818 95 A HN 0.530 nan 8.150 nan 0.000 0.445 96 T N 0.117 114.640 114.554 -0.051 0.000 2.684 96 T HA -0.130 4.334 4.350 0.190 0.000 0.267 96 T C 2.237 176.860 174.700 -0.128 0.000 1.036 96 T CA 1.802 63.852 62.100 -0.084 0.000 1.148 96 T CB -0.364 68.483 68.868 -0.036 0.000 0.863 96 T HN 0.499 nan 8.240 nan 0.000 0.436 97 S N 1.241 116.881 115.700 -0.099 0.000 2.382 97 S HA 0.047 4.631 4.470 0.190 0.000 0.228 97 S C 2.018 176.539 174.600 -0.130 0.000 1.027 97 S CA 0.798 58.945 58.200 -0.088 0.000 0.991 97 S CB -0.415 62.766 63.200 -0.031 0.000 0.823 97 S HN 0.372 nan 8.310 nan 0.000 0.469 98 L N 0.666 121.764 121.223 -0.208 0.000 2.109 98 L HA -0.013 4.441 4.340 0.190 0.000 0.207 98 L C 2.134 178.907 176.870 -0.162 0.000 1.086 98 L CA 0.935 55.647 54.840 -0.214 0.000 0.760 98 L CB -0.531 41.333 42.059 -0.325 0.000 0.910 98 L HN 0.282 nan 8.230 nan 0.000 0.437 99 I N -0.128 120.332 120.570 -0.183 0.000 2.226 99 I HA -0.263 4.021 4.170 0.190 0.000 0.245 99 I C 2.424 178.437 176.117 -0.174 0.000 1.100 99 I CA 1.317 62.497 61.300 -0.199 0.000 1.374 99 I CB -0.220 37.583 38.000 -0.328 0.000 1.057 99 I HN 0.274 nan 8.210 nan 0.000 0.413 100 E N 0.530 120.630 120.200 -0.167 0.000 2.153 100 E HA -0.247 4.217 4.350 0.190 0.000 0.194 100 E C 1.893 178.451 176.600 -0.069 0.000 0.988 100 E CA 0.979 57.311 56.400 -0.115 0.000 0.811 100 E CB -0.285 29.358 29.700 -0.095 0.000 0.746 100 E HN 0.484 nan 8.360 nan 0.000 0.466 101 N N 1.182 119.839 118.700 -0.071 0.000 2.188 101 N HA -0.151 4.703 4.740 0.190 0.000 0.184 101 N C 0.161 175.649 175.510 -0.036 0.000 1.018 101 N CA 0.941 53.963 53.050 -0.048 0.000 0.858 101 N CB 0.216 38.671 38.487 -0.053 0.000 0.989 101 N HN -0.003 nan 8.380 nan 0.000 0.426 102 N N -0.401 118.274 118.700 -0.042 0.000 2.827 102 N HA 0.219 5.073 4.740 0.190 0.000 0.240 102 N C -2.689 172.816 175.510 -0.008 0.000 1.352 102 N CA -1.314 51.724 53.050 -0.019 0.000 0.760 102 N CB 1.495 39.971 38.487 -0.018 0.000 1.426 102 N HN -0.030 nan 8.380 nan 0.000 0.561 103 P HA 0.085 nan 4.420 nan 0.000 0.255 103 P C -0.426 176.943 177.300 0.116 0.000 1.357 103 P CA 0.170 63.324 63.100 0.090 0.000 0.839 103 P CB 0.077 31.870 31.700 0.155 0.000 1.356 104 E N 1.273 121.510 120.200 0.061 0.000 2.465 104 E HA -0.036 4.428 4.350 0.190 0.000 0.260 104 E C -1.423 175.212 176.600 0.058 0.000 0.980 104 E CA -1.132 55.298 56.400 0.050 0.000 0.927 104 E CB 0.352 30.069 29.700 0.028 0.000 0.934 104 E HN 0.130 nan 8.360 nan 0.000 0.459 105 P HA -0.220 nan 4.420 nan 0.000 0.217 105 P C 0.663 177.989 177.300 0.043 0.000 1.158 105 P CA 1.337 64.471 63.100 0.056 0.000 0.887 105 P CB 0.257 31.979 31.700 0.035 0.000 0.792 106 D N -1.733 118.684 120.400 0.029 0.000 2.144 106 D HA -0.136 4.618 4.640 0.190 0.000 0.200 106 D C 1.798 178.107 176.300 0.013 0.000 0.978 106 D CA 1.017 55.028 54.000 0.019 0.000 0.833 106 D CB -0.936 39.873 40.800 0.015 0.000 0.961 106 D HN 0.140 nan 8.370 nan 0.000 0.470 107 N N 0.389 119.097 118.700 0.013 0.000 2.120 107 N HA -0.130 4.725 4.740 0.190 0.000 0.188 107 N C 1.767 177.274 175.510 -0.006 0.000 1.024 107 N CA 0.777 53.827 53.050 -0.000 0.000 0.852 107 N CB -0.108 38.376 38.487 -0.005 0.000 1.003 107 N HN -0.079 nan 8.380 nan 0.000 0.424 108 V N 0.870 120.794 119.914 0.016 0.000 2.287 108 V HA -0.214 4.020 4.120 0.190 0.000 0.248 108 V C 2.465 178.558 176.094 -0.002 0.000 1.053 108 V CA 1.714 64.023 62.300 0.015 0.000 1.027 108 V CB -0.517 31.372 31.823 0.110 0.000 0.646 108 V HN 0.337 nan 8.190 nan 0.000 0.447 109 R N -0.406 120.100 120.500 0.011 0.000 2.091 109 R HA -0.168 4.286 4.340 0.190 0.000 0.238 109 R C 2.459 178.754 176.300 -0.009 0.000 1.136 109 R CA 2.044 58.144 56.100 -0.000 0.000 0.959 109 R CB -0.686 29.620 30.300 0.011 0.000 0.856 109 R HN 0.529 nan 8.270 nan 0.000 0.437 110 T N 1.181 115.731 114.554 -0.008 0.000 2.684 110 T HA -0.129 4.335 4.350 0.190 0.000 0.267 110 T C 1.860 176.549 174.700 -0.018 0.000 1.036 110 T CA 1.338 63.431 62.100 -0.010 0.000 1.148 110 T CB -0.150 68.713 68.868 -0.010 0.000 0.863 110 T HN 0.161 nan 8.240 nan 0.000 0.436 111 I N 1.246 121.796 120.570 -0.034 0.000 2.179 111 I HA -0.111 4.173 4.170 0.190 0.000 0.242 111 I C 2.240 178.339 176.117 -0.029 0.000 1.088 111 I CA 1.350 62.620 61.300 -0.050 0.000 1.357 111 I CB -0.335 37.612 38.000 -0.087 0.000 1.051 111 I HN 0.333 nan 8.210 nan 0.000 0.409 112 I N -3.291 117.257 120.570 -0.037 0.000 3.728 112 I HA 0.083 4.367 4.170 0.190 0.000 0.307 112 I C 1.492 177.596 176.117 -0.022 0.000 1.276 112 I CA 0.602 61.880 61.300 -0.038 0.000 1.285 112 I CB 0.011 37.940 38.000 -0.119 0.000 1.038 112 I HN -0.077 nan 8.210 nan 0.000 0.445 113 S N 0.503 116.195 115.700 -0.014 0.000 2.540 113 S HA 0.228 4.812 4.470 0.190 0.000 0.218 113 S C 0.583 175.188 174.600 0.008 0.000 0.977 113 S CA -0.373 57.823 58.200 -0.006 0.000 0.918 113 S CB -0.116 63.080 63.200 -0.007 0.000 0.806 113 S HN 0.400 nan 8.310 nan 0.000 0.496 114 Q N 1.585 121.394 119.800 0.016 0.000 2.373 114 Q HA 0.207 4.661 4.340 0.190 0.000 0.255 114 Q C -1.809 174.208 176.000 0.028 0.000 0.980 114 Q CA -1.969 53.847 55.803 0.022 0.000 0.882 114 Q CB -0.037 28.718 28.738 0.029 0.000 1.249 114 Q HN 0.018 nan 8.270 nan 0.000 0.438 115 P HA -0.199 nan 4.420 nan 0.000 0.217 115 P C 1.375 178.687 177.300 0.018 0.000 1.151 115 P CA 0.816 63.925 63.100 0.016 0.000 0.849 115 P CB 0.169 31.875 31.700 0.010 0.000 0.787 116 L N -0.860 120.379 121.223 0.026 0.000 2.012 116 L HA -0.180 4.274 4.340 0.190 0.000 0.210 116 L C 1.975 178.870 176.870 0.042 0.000 1.073 116 L CA 2.076 56.931 54.840 0.024 0.000 0.748 116 L CB -1.151 40.934 42.059 0.043 0.000 0.891 116 L HN -0.109 nan 8.230 nan 0.000 0.431 117 I N -0.585 120.039 120.570 0.091 0.000 2.286 117 I HA -0.199 4.085 4.170 0.190 0.000 0.245 117 I C 2.404 178.616 176.117 0.160 0.000 1.104 117 I CA 1.176 62.586 61.300 0.183 0.000 1.397 117 I CB -1.284 36.823 38.000 0.178 0.000 1.072 117 I HN 0.328 nan 8.210 nan 0.000 0.417 118 K N 0.752 121.198 120.400 0.078 0.000 2.211 118 K HA -0.105 4.329 4.320 0.190 0.000 0.203 118 K C 1.560 178.178 176.600 0.030 0.000 1.050 118 K CA 0.944 57.261 56.287 0.051 0.000 0.945 118 K CB -0.037 32.477 32.500 0.024 0.000 0.732 118 K HN 0.320 nan 8.250 nan 0.000 0.451 119 N N -0.161 118.540 118.700 0.002 0.000 2.424 119 N HA -0.029 4.825 4.740 0.190 0.000 0.178 119 N C 1.308 176.761 175.510 -0.095 0.000 1.060 119 N CA 0.866 53.896 53.050 -0.033 0.000 0.901 119 N CB 0.236 38.703 38.487 -0.034 0.000 0.979 119 N HN 0.054 nan 8.380 nan 0.000 0.451 120 T N -0.135 114.319 114.554 -0.167 0.000 3.009 120 T HA 0.184 4.648 4.350 0.190 0.000 0.258 120 T C 0.031 174.337 174.700 -0.657 0.000 1.063 120 T CA 0.741 62.567 62.100 -0.457 0.000 1.139 120 T CB 0.141 68.625 68.868 -0.640 0.000 0.890 120 T HN -0.030 nan 8.240 nan 0.000 0.471 121 F N -0.672 119.301 119.950 0.039 0.000 2.593 121 F HA 0.506 5.147 4.527 0.190 0.000 0.320 121 F C 0.782 176.592 175.800 0.018 0.000 1.060 121 F CA -1.281 56.749 58.000 0.050 0.000 0.940 121 F CB 1.251 40.306 39.000 0.092 0.000 1.268 121 F HN -0.241 nan 8.300 nan 0.000 0.475 122 L N 0.738 122.095 121.223 0.223 0.000 2.093 122 L HA 0.051 4.505 4.340 0.190 0.000 0.208 122 L C -0.326 176.572 176.870 0.046 0.000 1.085 122 L CA 1.107 56.009 54.840 0.103 0.000 0.755 122 L CB -0.041 42.067 42.059 0.083 0.000 0.904 122 L HN 0.473 nan 8.230 nan 0.000 0.435 123 L N -1.457 119.787 121.223 0.036 0.000 2.643 123 L HA 0.492 4.946 4.340 0.190 0.000 0.256 123 L C -1.470 175.234 176.870 -0.277 0.000 0.931 123 L CA -0.311 54.453 54.840 -0.126 0.000 0.895 123 L CB 1.968 43.926 42.059 -0.169 0.000 1.430 123 L HN -0.397 nan 8.230 nan 0.000 0.419 124 V N 2.663 122.249 119.914 -0.547 0.000 2.638 124 V HA 1.003 5.237 4.120 0.190 0.000 0.306 124 V C 0.092 175.456 176.094 -1.216 0.000 1.052 124 V CA 0.094 61.800 62.300 -0.991 0.000 0.885 124 V CB 1.685 33.102 31.823 -0.676 0.000 0.999 124 V HN 1.028 nan 8.190 nan 0.000 0.424 125 G N 2.754 110.408 108.800 -1.910 0.000 2.746 125 G HA2 0.612 4.687 3.960 0.190 0.000 0.297 125 G HA3 0.612 4.687 3.960 0.190 0.000 0.297 125 G C -1.992 172.548 174.900 -0.600 0.000 1.426 125 G CA -0.493 43.956 45.100 -1.084 0.000 0.989 125 G HN 0.433 nan 8.290 nan 0.000 0.520 126 F N 2.653 122.441 119.950 -0.270 0.000 2.361 126 F HA 0.726 5.367 4.527 0.190 0.000 0.364 126 F C 0.345 176.274 175.800 0.215 0.000 1.117 126 F CA -1.837 56.135 58.000 -0.047 0.000 1.071 126 F CB 1.362 40.307 39.000 -0.092 0.000 1.188 126 F HN 0.566 nan 8.300 nan 0.000 0.464 127 G N 7.010 116.138 108.800 0.546 0.000 2.332 127 G HA2 0.508 4.582 3.960 0.190 0.000 0.310 127 G HA3 0.508 4.582 3.960 0.190 0.000 0.310 127 G C -1.152 173.837 174.900 0.148 0.000 1.123 127 G CA -0.691 44.672 45.100 0.437 0.000 0.873 127 G HN 0.688 nan 8.290 nan 0.000 0.460 128 L N 1.637 122.807 121.223 -0.089 0.000 2.307 128 L HA 0.253 4.707 4.340 0.190 0.000 0.282 128 L C 1.496 178.385 176.870 0.031 0.000 1.051 128 L CA -0.618 54.125 54.840 -0.161 0.000 0.804 128 L CB 2.005 43.914 42.059 -0.249 0.000 1.197 128 L HN 0.716 nan 8.230 nan 0.000 0.431 129 E N 2.584 122.840 120.200 0.094 0.000 2.106 129 E HA -0.222 4.242 4.350 0.190 0.000 0.192 129 E C 1.867 178.510 176.600 0.072 0.000 0.984 129 E CA 1.581 58.093 56.400 0.187 0.000 0.806 129 E CB 0.153 30.018 29.700 0.275 0.000 0.750 129 E HN 0.512 nan 8.360 nan 0.000 0.458 130 K N -0.226 120.189 120.400 0.025 0.000 2.063 130 K HA -0.166 4.268 4.320 0.190 0.000 0.208 130 K C 0.708 177.303 176.600 -0.008 0.000 1.048 130 K CA 1.926 58.219 56.287 0.010 0.000 0.928 130 K CB 0.041 32.540 32.500 -0.003 0.000 0.713 130 K HN 0.308 nan 8.250 nan 0.000 0.442 131 D N -3.165 117.221 120.400 -0.025 0.000 2.516 131 D HA 0.072 4.826 4.640 0.190 0.000 0.241 131 D C 0.754 177.028 176.300 -0.045 0.000 1.246 131 D CA 0.541 54.523 54.000 -0.030 0.000 0.808 131 D CB 0.195 40.982 40.800 -0.021 0.000 1.147 131 D HN 0.297 nan 8.370 nan 0.000 0.527 132 G N 1.243 110.005 108.800 -0.064 0.000 2.179 132 G HA2 -0.285 3.789 3.960 0.190 0.000 0.257 132 G HA3 -0.285 3.789 3.960 0.190 0.000 0.257 132 G C 0.442 175.338 174.900 -0.008 0.000 1.010 132 G CA 0.708 45.754 45.100 -0.090 0.000 0.736 132 G HN 0.887 nan 8.290 nan 0.000 0.513 133 S N -0.791 114.912 115.700 0.006 0.000 2.624 133 S HA 0.628 5.212 4.470 0.190 0.000 0.263 133 S C 0.055 174.714 174.600 0.099 0.000 1.287 133 S CA 0.225 58.459 58.200 0.056 0.000 0.990 133 S CB 1.682 64.889 63.200 0.010 0.000 0.950 133 S HN 1.767 nan 8.310 nan 0.000 0.561 134 N N -1.276 117.525 118.700 0.169 0.000 2.396 134 N HA 0.594 5.448 4.740 0.190 0.000 0.275 134 N C -1.816 173.784 175.510 0.151 0.000 1.218 134 N CA -0.956 52.224 53.050 0.217 0.000 0.812 134 N CB 1.064 39.869 38.487 0.530 0.000 1.592 134 N HN 0.619 nan 8.380 nan 0.000 0.480 135 I N 1.248 121.882 120.570 0.107 0.000 2.418 135 I HA 0.440 4.724 4.170 0.190 0.000 0.287 135 I C -0.828 175.315 176.117 0.044 0.000 1.008 135 I CA -0.589 60.763 61.300 0.087 0.000 1.104 135 I CB 1.407 39.459 38.000 0.088 0.000 1.264 135 I HN 0.852 nan 8.210 nan 0.000 0.438 136 N N 3.066 121.778 118.700 0.021 0.000 2.629 136 N HA 0.424 5.278 4.740 0.190 0.000 0.279 136 N C -0.338 175.116 175.510 -0.094 0.000 1.344 136 N CA -0.882 52.096 53.050 -0.119 0.000 0.789 136 N CB 0.751 39.143 38.487 -0.158 0.000 1.508 136 N HN 0.442 nan 8.380 nan 0.000 0.516 137 N N -1.367 117.232 118.700 -0.168 0.000 2.238 137 N HA 0.136 4.990 4.740 0.190 0.000 0.222 137 N C -1.178 174.300 175.510 -0.053 0.000 1.133 137 N CA -0.119 52.873 53.050 -0.097 0.000 0.854 137 N CB 0.076 38.495 38.487 -0.112 0.000 1.041 137 N HN 0.632 nan 8.380 nan 0.000 0.510 138 D N 0.602 120.986 120.400 -0.027 0.000 2.420 138 D HA 0.373 5.127 4.640 0.190 0.000 0.255 138 D C -2.076 174.302 176.300 0.129 0.000 1.185 138 D CA -2.032 51.995 54.000 0.045 0.000 0.904 138 D CB 2.016 42.835 40.800 0.031 0.000 1.102 138 D HN -0.089 nan 8.370 nan 0.000 0.534 139 P HA -0.064 nan 4.420 nan 0.000 0.226 139 P C 1.099 178.452 177.300 0.088 0.000 1.153 139 P CA 0.626 63.778 63.100 0.086 0.000 0.777 139 P CB 0.226 31.957 31.700 0.051 0.000 0.794 140 S N -3.083 112.676 115.700 0.099 0.000 2.603 140 S HA -0.038 4.546 4.470 0.190 0.000 0.220 140 S C 0.217 174.893 174.600 0.125 0.000 0.967 140 S CA -0.643 57.608 58.200 0.086 0.000 0.920 140 S CB -0.864 62.378 63.200 0.069 0.000 0.773 140 S HN 0.141 nan 8.310 nan 0.000 0.529 141 W N 2.854 124.132 121.300 -0.037 0.000 2.331 141 W HA 0.659 5.433 4.660 0.190 0.000 0.306 141 W C -0.690 175.782 176.519 -0.078 0.000 1.162 141 W CA -0.854 56.455 57.345 -0.061 0.000 1.232 141 W CB 0.697 30.120 29.460 -0.060 0.000 1.235 141 W HN 0.057 nan 8.180 nan 0.000 0.479 142 N N 7.343 125.674 118.700 -0.615 0.000 2.519 142 N HA 0.316 5.170 4.740 0.190 0.000 0.286 142 N C -1.792 173.162 175.510 -0.927 0.000 1.079 142 N CA -1.584 51.086 53.050 -0.633 0.000 0.878 142 N CB 2.205 40.513 38.487 -0.297 0.000 1.375 142 N HN 0.276 nan 8.380 nan 0.000 0.514 143 P HA 0.247 nan 4.420 nan 0.000 0.249 143 P C 0.356 177.383 177.300 -0.455 0.000 1.229 143 P CA 0.349 62.787 63.100 -1.103 0.000 0.788 143 P CB 0.149 30.868 31.700 -1.635 0.000 1.072 144 G N 1.773 110.392 108.800 -0.301 0.000 2.661 144 G HA2 -0.109 3.965 3.960 0.190 0.000 0.685 144 G HA3 -0.109 3.965 3.960 0.190 0.000 0.685 144 G C -2.233 172.647 174.900 -0.033 0.000 1.298 144 G CA -0.232 44.795 45.100 -0.121 0.000 0.855 144 G HN -0.017 nan 8.290 nan 0.000 0.560 145 P HA 0.057 nan 4.420 nan 0.000 0.224 145 P C 1.594 178.927 177.300 0.054 0.000 1.157 145 P CA 2.364 65.475 63.100 0.019 0.000 0.799 145 P CB 0.073 31.775 31.700 0.004 0.000 0.809 146 T N -6.740 107.856 114.554 0.070 0.000 3.040 146 T HA 0.065 4.529 4.350 0.190 0.000 0.250 146 T C 0.217 174.980 174.700 0.105 0.000 1.058 146 T CA -0.649 61.489 62.100 0.064 0.000 0.988 146 T CB -0.880 68.008 68.868 0.034 0.000 0.993 146 T HN -0.032 nan 8.240 nan 0.000 0.519 147 W N 3.314 124.596 121.300 -0.030 0.000 2.347 147 W HA 0.356 5.130 4.660 0.190 0.000 0.333 147 W C -0.682 175.838 176.519 0.002 0.000 1.383 147 W CA 0.015 57.356 57.345 -0.007 0.000 1.283 147 W CB 0.264 29.722 29.460 -0.004 0.000 1.253 147 W HN 0.071 nan 8.180 nan 0.000 0.563 148 D N 8.537 128.638 120.400 -0.499 0.000 2.505 148 D HA 0.234 4.988 4.640 0.190 0.000 0.250 148 D C -1.395 174.291 176.300 -1.023 0.000 1.164 148 D CA -2.256 51.408 54.000 -0.561 0.000 0.870 148 D CB 2.129 42.715 40.800 -0.356 0.000 1.160 148 D HN 0.158 nan 8.370 nan 0.000 0.549 149 P HA -0.103 nan 4.420 nan 0.000 0.220 149 P C 0.944 177.573 177.300 -1.119 0.000 1.148 149 P CA 0.634 63.133 63.100 -1.002 0.000 0.803 149 P CB 0.455 32.023 31.700 -0.220 0.000 0.782 150 R N 0.134 119.962 120.500 -1.120 0.000 2.285 150 R HA -0.005 4.449 4.340 0.190 0.000 0.213 150 R C 1.935 177.747 176.300 -0.814 0.000 1.068 150 R CA 1.056 56.297 56.100 -1.432 0.000 1.004 150 R CB -0.564 29.215 30.300 -0.868 0.000 0.873 150 R HN 0.241 nan 8.270 nan 0.000 0.467 151 V N -1.831 117.699 119.914 -0.641 0.000 3.621 151 V HA 0.222 4.456 4.120 0.190 0.000 0.285 151 V C 0.409 176.253 176.094 -0.417 0.000 1.346 151 V CA -0.204 61.842 62.300 -0.423 0.000 1.104 151 V CB -0.128 31.504 31.823 -0.318 0.000 0.913 151 V HN -0.018 nan 8.190 nan 0.000 0.432 152 R N 1.810 121.949 120.500 -0.601 0.000 2.500 152 R HA 0.410 4.864 4.340 0.190 0.000 0.275 152 R C -1.596 174.327 176.300 -0.628 0.000 1.051 152 R CA -2.392 53.343 56.100 -0.610 0.000 1.088 152 R CB 0.438 30.264 30.300 -0.789 0.000 1.063 152 R HN 0.158 nan 8.270 nan 0.000 0.511 153 P HA -0.146 nan 4.420 nan 0.000 0.217 153 P C 1.299 178.430 177.300 -0.281 0.000 1.150 153 P CA 1.389 64.263 63.100 -0.378 0.000 0.832 153 P CB -0.192 31.264 31.700 -0.407 0.000 0.787 154 W N -0.767 120.399 121.300 -0.224 0.000 2.363 154 W HA -0.153 4.621 4.660 0.190 0.000 0.296 154 W C 2.080 178.666 176.519 0.112 0.000 1.212 154 W CA 0.333 57.674 57.345 -0.006 0.000 1.260 154 W CB -2.028 27.482 29.460 0.084 0.000 1.131 154 W HN -0.021 nan 8.180 nan 0.000 0.530 155 Y N 2.515 122.377 120.300 -0.730 0.000 2.133 155 Y HA -0.144 4.520 4.550 0.190 0.000 0.287 155 Y C 2.714 178.499 175.900 -0.191 0.000 1.134 155 Y CA 2.765 60.549 58.100 -0.526 0.000 1.133 155 Y CB -0.379 37.469 38.460 -1.021 0.000 0.987 155 Y HN -0.224 nan 8.280 nan 0.000 0.502 156 K N -0.186 120.208 120.400 -0.009 0.000 2.097 156 K HA -0.163 4.271 4.320 0.190 0.000 0.205 156 K C 1.539 178.115 176.600 -0.040 0.000 1.050 156 K CA 1.507 57.785 56.287 -0.015 0.000 0.938 156 K CB -0.180 32.279 32.500 -0.068 0.000 0.718 156 K HN 0.327 nan 8.250 nan 0.000 0.442 157 D N 0.877 121.267 120.400 -0.016 0.000 2.117 157 D HA -0.124 4.630 4.640 0.190 0.000 0.197 157 D C 1.845 178.163 176.300 0.029 0.000 0.987 157 D CA 1.328 55.341 54.000 0.021 0.000 0.829 157 D CB -0.165 40.677 40.800 0.070 0.000 0.961 157 D HN 0.206 nan 8.370 nan 0.000 0.460 158 A N 0.624 123.478 122.820 0.057 0.000 1.930 158 A HA -0.164 4.270 4.320 0.190 0.000 0.217 158 A C 2.066 179.653 177.584 0.006 0.000 1.175 158 A CA 1.517 53.596 52.037 0.071 0.000 0.627 158 A CB -0.381 18.704 19.000 0.142 0.000 0.815 158 A HN 0.151 nan 8.150 nan 0.000 0.443 159 K N -0.347 119.992 120.400 -0.102 0.000 2.057 159 K HA -0.161 4.273 4.320 0.190 0.000 0.206 159 K C 1.693 178.144 176.600 -0.248 0.000 1.050 159 K CA 1.443 57.522 56.287 -0.348 0.000 0.935 159 K CB -0.194 31.961 32.500 -0.575 0.000 0.715 159 K HN 0.386 nan 8.250 nan 0.000 0.439 160 N N 0.742 119.355 118.700 -0.146 0.000 2.120 160 N HA -0.148 4.706 4.740 0.190 0.000 0.188 160 N C 1.626 177.097 175.510 -0.064 0.000 1.024 160 N CA 1.545 54.536 53.050 -0.098 0.000 0.852 160 N CB -0.316 38.135 38.487 -0.061 0.000 1.003 160 N HN 0.308 nan 8.380 nan 0.000 0.424 161 A N -0.083 122.716 122.820 -0.036 0.000 1.970 161 A HA 0.269 4.703 4.320 0.190 0.000 0.216 161 A C 1.594 179.172 177.584 -0.011 0.000 1.170 161 A CA 1.298 53.327 52.037 -0.013 0.000 0.645 161 A CB -0.642 18.363 19.000 0.008 0.000 0.816 161 A HN 0.356 nan 8.150 nan 0.000 0.447 162 G N -0.432 108.363 108.800 -0.009 0.000 2.179 162 G HA2 -0.304 3.770 3.960 0.190 0.000 0.257 162 G HA3 -0.304 3.770 3.960 0.190 0.000 0.257 162 G C 0.076 174.994 174.900 0.030 0.000 1.010 162 G CA 1.257 46.366 45.100 0.015 0.000 0.736 162 G HN 1.278 nan 8.290 nan 0.000 0.513 163 K N -1.910 118.509 120.400 0.032 0.000 2.617 163 K HA 0.657 5.091 4.320 0.190 0.000 0.293 163 K C -0.362 176.258 176.600 0.033 0.000 1.034 163 K CA -1.285 55.018 56.287 0.026 0.000 0.884 163 K CB 0.915 33.421 32.500 0.010 0.000 1.541 163 K HN 0.508 nan 8.250 nan 0.000 0.409 164 L N 2.508 123.744 121.223 0.022 0.000 2.513 164 L HA 0.234 4.688 4.340 0.190 0.000 0.272 164 L C -0.492 176.390 176.870 0.021 0.000 1.187 164 L CA -0.210 54.644 54.840 0.023 0.000 0.895 164 L CB 0.584 42.639 42.059 -0.008 0.000 1.147 164 L HN 0.538 nan 8.230 nan 0.000 0.483 165 V N 3.121 123.065 119.914 0.050 0.000 3.141 165 V HA 0.594 4.828 4.120 0.190 0.000 0.312 165 V C -0.400 175.741 176.094 0.078 0.000 1.157 165 V CA -0.962 61.366 62.300 0.047 0.000 1.041 165 V CB 2.038 33.900 31.823 0.064 0.000 1.071 165 V HN 0.628 nan 8.190 nan 0.000 0.441 166 I N 2.118 122.728 120.570 0.066 0.000 2.404 166 I HA 0.481 4.765 4.170 0.190 0.000 0.293 166 I C 0.747 176.995 176.117 0.218 0.000 0.992 166 I CA -0.415 60.972 61.300 0.144 0.000 1.149 166 I CB 2.274 40.319 38.000 0.075 0.000 1.315 166 I HN 1.015 nan 8.210 nan 0.000 0.446 167 T N 2.922 117.655 114.554 0.298 0.000 2.802 167 T HA 0.502 4.966 4.350 0.190 0.000 0.305 167 T C 0.431 175.346 174.700 0.358 0.000 1.053 167 T CA -0.768 61.519 62.100 0.312 0.000 1.058 167 T CB 1.151 70.248 68.868 0.383 0.000 0.988 167 T HN 0.649 nan 8.240 nan 0.000 0.539 168 A N 2.573 125.577 122.820 0.307 0.000 2.386 168 A HA 0.526 4.960 4.320 0.190 0.000 0.246 168 A C -2.185 175.608 177.584 0.347 0.000 1.089 168 A CA -1.478 50.741 52.037 0.304 0.000 0.790 168 A CB -1.000 18.137 19.000 0.227 0.000 1.042 168 A HN 0.749 nan 8.150 nan 0.000 0.497 169 P HA 0.327 nan 4.420 nan 0.000 0.266 169 P C -1.019 176.458 177.300 0.295 0.000 1.195 169 P CA 0.845 64.076 63.100 0.219 0.000 0.768 169 P CB 0.109 31.886 31.700 0.129 0.000 0.838 170 Y N -0.083 120.293 120.300 0.127 0.000 2.670 170 Y HA 0.768 5.432 4.550 0.190 0.000 0.334 170 Y C -1.391 174.575 175.900 0.110 0.000 1.185 170 Y CA -1.973 56.198 58.100 0.118 0.000 1.053 170 Y CB 0.590 39.132 38.460 0.138 0.000 1.298 170 Y HN 0.389 nan 8.280 nan 0.000 0.459 171 A N 1.960 124.873 122.820 0.156 0.000 2.276 171 A HA 0.350 4.784 4.320 0.190 0.000 0.300 171 A C -0.686 176.960 177.584 0.104 0.000 1.235 171 A CA -0.284 51.786 52.037 0.055 0.000 0.867 171 A CB -0.141 18.923 19.000 0.107 0.000 1.137 171 A HN 0.810 nan 8.150 nan 0.000 0.527 172 D N 2.333 122.713 120.400 -0.034 0.000 2.488 172 D HA 0.089 4.843 4.640 0.190 0.000 0.238 172 D C 1.596 178.007 176.300 0.185 0.000 1.138 172 D CA 1.071 55.119 54.000 0.080 0.000 0.873 172 D CB 0.844 41.657 40.800 0.022 0.000 1.183 172 D HN 0.522 nan 8.370 nan 0.000 0.458 173 S N 2.720 118.593 115.700 0.289 0.000 2.399 173 S HA -0.197 4.387 4.470 0.190 0.000 0.231 173 S C 1.784 176.456 174.600 0.120 0.000 1.022 173 S CA 0.836 59.195 58.200 0.266 0.000 0.983 173 S CB -0.269 63.182 63.200 0.418 0.000 0.803 173 S HN 0.528 nan 8.310 nan 0.000 0.480 174 A N 1.888 124.772 122.820 0.106 0.000 1.871 174 A HA 0.198 4.632 4.320 0.190 0.000 0.211 174 A C 2.422 180.034 177.584 0.046 0.000 1.207 174 A CA 1.260 53.316 52.037 0.033 0.000 0.620 174 A CB -0.804 18.232 19.000 0.059 0.000 0.860 174 A HN 0.760 nan 8.150 nan 0.000 0.450 175 S N -2.276 113.467 115.700 0.072 0.000 2.503 175 S HA 0.376 4.960 4.470 0.190 0.000 0.215 175 S C 1.568 176.187 174.600 0.031 0.000 1.003 175 S CA 1.226 59.453 58.200 0.045 0.000 0.910 175 S CB 0.038 63.266 63.200 0.046 0.000 0.790 175 S HN 1.911 nan 8.310 nan 0.000 0.514 176 G N 1.118 109.943 108.800 0.042 0.000 2.189 176 G HA2 -0.246 3.829 3.960 0.190 0.000 0.267 176 G HA3 -0.246 3.829 3.960 0.190 0.000 0.267 176 G C -0.103 174.801 174.900 0.008 0.000 0.975 176 G CA 0.383 45.503 45.100 0.033 0.000 0.644 176 G HN 0.548 nan 8.290 nan 0.000 0.537 177 E N 0.545 120.742 120.200 -0.006 0.000 2.392 177 E HA 0.250 4.714 4.350 0.190 0.000 0.264 177 E C 1.005 177.567 176.600 -0.063 0.000 1.024 177 E CA -0.351 56.032 56.400 -0.028 0.000 0.903 177 E CB 0.683 30.369 29.700 -0.023 0.000 0.963 177 E HN 0.248 nan 8.360 nan 0.000 0.432 178 I N 4.527 125.063 120.570 -0.057 0.000 2.471 178 I HA 0.066 4.350 4.170 0.190 0.000 0.286 178 I C 0.318 176.372 176.117 -0.104 0.000 1.079 178 I CA -0.026 61.227 61.300 -0.079 0.000 1.398 178 I CB -0.672 37.312 38.000 -0.027 0.000 1.403 178 I HN 0.293 nan 8.210 nan 0.000 0.530 179 L N 6.741 127.840 121.223 -0.207 0.000 2.510 179 L HA 0.920 5.374 4.340 0.190 0.000 0.252 179 L C -0.359 176.438 176.870 -0.123 0.000 1.091 179 L CA -1.064 53.686 54.840 -0.150 0.000 0.888 179 L CB 1.064 43.034 42.059 -0.149 0.000 1.507 179 L HN 0.306 nan 8.230 nan 0.000 0.407 180 V N -2.939 117.016 119.914 0.067 0.000 3.103 180 V HA 0.978 5.212 4.120 0.190 0.000 0.318 180 V C -0.292 175.990 176.094 0.314 0.000 1.114 180 V CA -0.414 62.042 62.300 0.259 0.000 1.020 180 V CB 1.638 33.677 31.823 0.360 0.000 1.085 180 V HN 0.887 nan 8.190 nan 0.000 0.446 181 S N 0.595 116.559 115.700 0.441 0.000 2.536 181 S HA 0.675 5.259 4.470 0.190 0.000 0.287 181 S C -0.567 174.230 174.600 0.329 0.000 1.101 181 S CA -0.581 57.849 58.200 0.383 0.000 0.950 181 S CB 1.759 65.221 63.200 0.436 0.000 1.056 181 S HN 0.822 nan 8.310 nan 0.000 0.481 182 V N 2.282 122.348 119.914 0.254 0.000 2.555 182 V HA 0.602 4.836 4.120 0.190 0.000 0.286 182 V C 0.359 176.611 176.094 0.264 0.000 1.044 182 V CA -0.019 62.393 62.300 0.187 0.000 1.026 182 V CB 0.615 32.467 31.823 0.047 0.000 0.981 182 V HN 1.001 nan 8.190 nan 0.000 0.480 183 A N 3.997 126.966 122.820 0.248 0.000 2.422 183 A HA 0.881 5.315 4.320 0.190 0.000 0.302 183 A C -0.169 177.548 177.584 0.222 0.000 1.041 183 A CA -0.403 51.819 52.037 0.308 0.000 0.708 183 A CB 1.988 21.221 19.000 0.388 0.000 1.257 183 A HN 0.919 nan 8.150 nan 0.000 0.414 184 T N 0.590 115.279 114.554 0.226 0.000 2.893 184 T HA 0.826 5.290 4.350 0.190 0.000 0.293 184 T C -3.206 171.568 174.700 0.123 0.000 1.027 184 T CA -1.999 60.185 62.100 0.141 0.000 0.988 184 T CB 2.138 71.072 68.868 0.110 0.000 1.043 184 T HN 0.393 nan 8.240 nan 0.000 0.461 185 P HA 0.471 nan 4.420 nan 0.000 0.276 185 P C -0.936 176.367 177.300 0.005 0.000 1.244 185 P CA -0.601 62.587 63.100 0.147 0.000 0.801 185 P CB 1.016 32.876 31.700 0.266 0.000 1.006 186 V N 2.540 122.384 119.914 -0.116 0.000 2.444 186 V HA 0.325 4.559 4.120 0.190 0.000 0.294 186 V C 0.384 176.398 176.094 -0.134 0.000 1.022 186 V CA -0.519 61.676 62.300 -0.175 0.000 0.850 186 V CB 1.335 32.971 31.823 -0.313 0.000 0.992 186 V HN 0.449 nan 8.190 nan 0.000 0.426 187 K N 2.478 122.848 120.400 -0.051 0.000 2.123 187 K HA 0.351 4.785 4.320 0.190 0.000 0.259 187 K C -0.320 176.274 176.600 -0.009 0.000 0.960 187 K CA -0.765 55.521 56.287 -0.003 0.000 0.872 187 K CB 1.576 34.098 32.500 0.037 0.000 1.079 187 K HN 0.735 nan 8.250 nan 0.000 0.440 188 D N 1.268 121.674 120.400 0.011 0.000 2.417 188 D HA -0.049 4.705 4.640 0.190 0.000 0.250 188 D C 0.797 177.104 176.300 0.012 0.000 1.166 188 D CA 0.183 54.191 54.000 0.014 0.000 0.881 188 D CB 1.046 41.861 40.800 0.025 0.000 1.164 188 D HN 0.612 nan 8.370 nan 0.000 0.467 189 S N 3.316 119.019 115.700 0.005 0.000 2.382 189 S HA -0.151 4.433 4.470 0.190 0.000 0.228 189 S C 1.870 176.475 174.600 0.008 0.000 1.027 189 S CA 0.835 59.037 58.200 0.003 0.000 0.991 189 S CB -0.061 63.137 63.200 -0.003 0.000 0.823 189 S HN 0.543 nan 8.310 nan 0.000 0.469 190 A N 1.828 124.654 122.820 0.011 0.000 1.903 190 A HA 0.093 4.527 4.320 0.190 0.000 0.213 190 A C 2.454 180.048 177.584 0.015 0.000 1.185 190 A CA 1.640 53.684 52.037 0.012 0.000 0.628 190 A CB -0.957 18.050 19.000 0.012 0.000 0.830 190 A HN 0.711 nan 8.150 nan 0.000 0.446 191 T N -5.840 108.726 114.554 0.020 0.000 2.990 191 T HA 0.420 4.885 4.350 0.190 0.000 0.250 191 T C 1.490 176.208 174.700 0.031 0.000 1.041 191 T CA 1.147 63.262 62.100 0.025 0.000 1.010 191 T CB 0.412 69.296 68.868 0.028 0.000 1.003 191 T HN 1.658 nan 8.240 nan 0.000 0.499 192 G N 1.248 110.068 108.800 0.033 0.000 2.205 192 G HA2 -0.241 3.833 3.960 0.190 0.000 0.261 192 G HA3 -0.241 3.833 3.960 0.190 0.000 0.261 192 G C 0.074 175.015 174.900 0.067 0.000 0.980 192 G CA 0.034 45.159 45.100 0.043 0.000 0.632 192 G HN 0.640 nan 8.290 nan 0.000 0.533 193 Q N -0.434 119.407 119.800 0.069 0.000 2.364 193 Q HA 0.347 4.801 4.340 0.190 0.000 0.267 193 Q C 0.184 176.267 176.000 0.140 0.000 0.999 193 Q CA -0.549 55.317 55.803 0.104 0.000 0.886 193 Q CB 0.706 29.494 28.738 0.085 0.000 1.243 193 Q HN 0.383 nan 8.270 nan 0.000 0.415 194 F N 3.054 123.023 119.950 0.031 0.000 2.557 194 F HA -0.030 4.611 4.527 0.190 0.000 0.384 194 F C 0.472 176.315 175.800 0.071 0.000 1.057 194 F CA 0.374 58.397 58.000 0.039 0.000 1.169 194 F CB 0.221 39.235 39.000 0.025 0.000 1.070 194 F HN 0.515 nan 8.300 nan 0.000 0.554 195 L N 5.287 126.239 121.223 -0.453 0.000 2.463 195 L HA 0.410 4.864 4.340 0.190 0.000 0.219 195 L C 1.181 177.818 176.870 -0.390 0.000 1.088 195 L CA 0.477 55.160 54.840 -0.262 0.000 0.849 195 L CB -0.512 41.538 42.059 -0.016 0.000 1.012 195 L HN 0.885 nan 8.230 nan 0.000 0.468 196 G N -0.971 107.223 108.800 -1.010 0.000 2.352 196 G HA2 0.162 4.236 3.960 0.190 0.000 0.283 196 G HA3 0.162 4.236 3.960 0.190 0.000 0.283 196 G C -1.676 172.946 174.900 -0.464 0.000 1.308 196 G CA -0.074 44.700 45.100 -0.543 0.000 0.892 196 G HN -0.125 nan 8.290 nan 0.000 0.504 197 S N -1.305 114.377 115.700 -0.029 0.000 2.570 197 S HA 0.829 5.413 4.470 0.190 0.000 0.286 197 S C -0.804 174.103 174.600 0.513 0.000 1.099 197 S CA -0.730 57.549 58.200 0.132 0.000 0.913 197 S CB 1.231 64.372 63.200 -0.098 0.000 1.085 197 S HN 0.764 nan 8.310 nan 0.000 0.480 198 I N 4.045 124.780 120.570 0.275 0.000 2.474 198 I HA 0.502 4.786 4.170 0.190 0.000 0.294 198 I C -0.735 175.324 176.117 -0.098 0.000 1.005 198 I CA -0.948 60.341 61.300 -0.018 0.000 1.113 198 I CB 1.583 39.402 38.000 -0.303 0.000 1.289 198 I HN 0.662 nan 8.210 nan 0.000 0.436 199 F N 4.298 123.879 119.950 -0.616 0.000 2.492 199 F HA 0.704 5.345 4.527 0.190 0.000 0.327 199 F C -1.530 173.783 175.800 -0.811 0.000 1.079 199 F CA -1.061 56.560 58.000 -0.632 0.000 0.967 199 F CB 0.791 39.106 39.000 -1.141 0.000 1.169 199 F HN 0.216 nan 8.300 nan 0.000 0.472 200 Y N 1.694 121.807 120.300 -0.313 0.000 2.402 200 Y HA 0.301 4.965 4.550 0.190 0.000 0.325 200 Y C -0.755 175.015 175.900 -0.217 0.000 1.009 200 Y CA -1.140 56.565 58.100 -0.657 0.000 1.278 200 Y CB 0.847 38.427 38.460 -1.466 0.000 1.105 200 Y HN 0.570 nan 8.280 nan 0.000 0.476 201 D N 2.442 122.938 120.400 0.160 0.000 2.350 201 D HA 0.326 5.080 4.640 0.190 0.000 0.249 201 D C -0.567 175.936 176.300 0.338 0.000 1.119 201 D CA 0.140 54.290 54.000 0.249 0.000 0.886 201 D CB 1.978 42.885 40.800 0.178 0.000 1.195 201 D HN 0.165 nan 8.370 nan 0.000 0.437 202 V N 1.685 121.768 119.914 0.283 0.000 2.448 202 V HA 0.203 4.437 4.120 0.190 0.000 0.295 202 V C 0.345 176.531 176.094 0.153 0.000 1.025 202 V CA -0.865 61.596 62.300 0.268 0.000 0.859 202 V CB 1.791 33.798 31.823 0.306 0.000 0.988 202 V HN 0.523 nan 8.190 nan 0.000 0.431 203 S N 4.641 120.408 115.700 0.112 0.000 2.481 203 S HA 0.307 4.891 4.470 0.190 0.000 0.276 203 S C 1.048 175.680 174.600 0.054 0.000 1.247 203 S CA -0.487 57.750 58.200 0.062 0.000 1.053 203 S CB 0.233 63.458 63.200 0.042 0.000 0.925 203 S HN 0.599 nan 8.310 nan 0.000 0.491 204 L N 4.893 126.136 121.223 0.034 0.000 2.156 204 L HA 0.018 4.472 4.340 0.190 0.000 0.208 204 L C 2.824 179.701 176.870 0.012 0.000 1.095 204 L CA 1.119 55.971 54.840 0.021 0.000 0.770 204 L CB -0.865 41.198 42.059 0.008 0.000 0.914 204 L HN 0.815 nan 8.230 nan 0.000 0.439 205 A N -0.096 122.728 122.820 0.006 0.000 1.877 205 A HA -0.236 4.198 4.320 0.190 0.000 0.216 205 A C 2.342 179.926 177.584 -0.000 0.000 1.186 205 A CA 1.694 53.730 52.037 -0.002 0.000 0.620 205 A CB -0.452 18.544 19.000 -0.008 0.000 0.822 205 A HN 0.353 nan 8.150 nan 0.000 0.443 206 E N 0.087 120.292 120.200 0.008 0.000 2.077 206 E HA -0.149 4.316 4.350 0.190 0.000 0.193 206 E C 2.061 178.669 176.600 0.013 0.000 0.989 206 E CA 1.026 57.430 56.400 0.008 0.000 0.800 206 E CB -0.294 29.413 29.700 0.011 0.000 0.746 206 E HN 0.633 nan 8.360 nan 0.000 0.452 207 L N 0.263 121.502 121.223 0.026 0.000 2.042 207 L HA -0.216 4.238 4.340 0.190 0.000 0.210 207 L C 2.644 179.523 176.870 0.015 0.000 1.076 207 L CA 1.275 56.135 54.840 0.033 0.000 0.749 207 L CB -0.486 41.601 42.059 0.047 0.000 0.893 207 L HN 0.132 nan 8.230 nan 0.000 0.432 208 A N -0.551 122.272 122.820 0.004 0.000 1.902 208 A HA -0.263 4.171 4.320 0.190 0.000 0.217 208 A C 2.214 179.789 177.584 -0.015 0.000 1.181 208 A CA 1.807 53.840 52.037 -0.007 0.000 0.623 208 A CB -0.479 18.511 19.000 -0.016 0.000 0.818 208 A HN 0.465 nan 8.150 nan 0.000 0.443 209 E N -0.695 119.497 120.200 -0.014 0.000 2.077 209 E HA -0.198 4.266 4.350 0.190 0.000 0.193 209 E C 1.909 178.502 176.600 -0.012 0.000 0.989 209 E CA 1.245 57.635 56.400 -0.017 0.000 0.800 209 E CB -0.183 29.508 29.700 -0.014 0.000 0.746 209 E HN 0.462 nan 8.360 nan 0.000 0.452 210 L N 0.603 121.823 121.223 -0.005 0.000 2.012 210 L HA -0.169 4.285 4.340 0.190 0.000 0.210 210 L C 2.482 179.349 176.870 -0.005 0.000 1.073 210 L CA 1.868 56.707 54.840 -0.002 0.000 0.748 210 L CB -0.537 41.528 42.059 0.009 0.000 0.891 210 L HN 0.238 nan 8.230 nan 0.000 0.431 211 V N -3.141 116.772 119.914 -0.002 0.000 2.970 211 V HA -0.049 4.185 4.120 0.190 0.000 0.260 211 V C 1.631 177.711 176.094 -0.024 0.000 1.100 211 V CA 1.632 63.927 62.300 -0.010 0.000 1.122 211 V CB -1.066 30.753 31.823 -0.006 0.000 0.721 211 V HN 0.531 nan 8.190 nan 0.000 0.483 212 N N 0.638 119.326 118.700 -0.020 0.000 2.268 212 N HA 0.099 4.953 4.740 0.190 0.000 0.204 212 N C 1.282 176.773 175.510 -0.033 0.000 1.124 212 N CA 0.351 53.386 53.050 -0.025 0.000 0.838 212 N CB 0.398 38.874 38.487 -0.018 0.000 0.994 212 N HN 0.676 nan 8.380 nan 0.000 0.489 213 E N 0.264 120.446 120.200 -0.030 0.000 2.274 213 E HA -0.024 4.440 4.350 0.190 0.000 0.194 213 E C 0.680 177.256 176.600 -0.039 0.000 0.996 213 E CA 0.078 56.461 56.400 -0.029 0.000 0.840 213 E CB 0.464 30.152 29.700 -0.021 0.000 0.772 213 E HN -0.013 nan 8.360 nan 0.000 0.491 214 V N 3.148 123.031 119.914 -0.052 0.000 2.788 214 V HA -0.070 4.164 4.120 0.190 0.000 0.307 214 V C 0.227 176.257 176.094 -0.107 0.000 1.069 214 V CA -0.155 62.101 62.300 -0.073 0.000 1.173 214 V CB 0.589 32.363 31.823 -0.083 0.000 0.925 214 V HN 0.116 nan 8.190 nan 0.000 0.492 215 K N 7.556 127.884 120.400 -0.120 0.000 2.378 215 K HA 0.163 4.597 4.320 0.190 0.000 0.288 215 K C -0.323 176.015 176.600 -0.436 0.000 1.057 215 K CA 0.252 56.434 56.287 -0.175 0.000 0.971 215 K CB 0.674 33.135 32.500 -0.064 0.000 0.975 215 K HN 0.722 nan 8.250 nan 0.000 0.475 216 L N 3.256 124.178 121.223 -0.500 0.000 3.086 216 L HA 0.169 4.623 4.340 0.190 0.000 0.274 216 L C -0.388 175.973 176.870 -0.849 0.000 1.184 216 L CA -0.660 53.747 54.840 -0.723 0.000 1.002 216 L CB -0.338 41.526 42.059 -0.325 0.000 1.383 216 L HN 0.718 nan 8.230 nan 0.000 0.582 217 F N -0.110 119.841 119.950 0.001 0.000 2.861 217 F HA -0.304 4.329 4.527 0.178 0.000 0.230 217 F C 0.237 176.046 175.800 0.015 0.000 1.020 217 F CA 0.403 58.406 58.000 0.006 0.000 0.852 217 F CB -2.859 36.142 39.000 0.002 0.000 0.724 217 F HN 0.213 nan 8.300 nan 0.000 0.843 218 D N -1.685 118.765 120.400 0.083 0.000 2.983 218 D HA -0.242 4.512 4.640 0.190 0.000 0.225 218 D C 1.276 177.635 176.300 0.097 0.000 1.174 218 D CA 1.305 55.354 54.000 0.082 0.000 0.831 218 D CB -1.161 39.695 40.800 0.093 0.000 1.104 218 D HN 0.807 nan 8.370 nan 0.000 0.421 219 A N -0.858 122.010 122.820 0.079 0.000 2.195 219 A HA 0.594 5.028 4.320 0.190 0.000 0.210 219 A C 1.394 179.014 177.584 0.060 0.000 1.165 219 A CA 1.561 53.654 52.037 0.094 0.000 0.806 219 A CB 0.541 19.616 19.000 0.125 0.000 0.847 219 A HN 0.604 nan 8.150 nan 0.000 0.482 220 G N -1.888 106.925 108.800 0.022 0.000 2.393 220 G HA2 0.471 4.545 3.960 0.190 0.000 0.264 220 G HA3 0.471 4.545 3.960 0.190 0.000 0.264 220 G C -1.174 173.757 174.900 0.052 0.000 1.221 220 G CA 0.055 45.154 45.100 -0.002 0.000 0.912 220 G HN 1.008 nan 8.290 nan 0.000 0.483 221 Y N -2.121 118.140 120.300 -0.064 0.000 2.656 221 Y HA 0.791 5.459 4.550 0.197 0.000 0.334 221 Y C -1.018 174.852 175.900 -0.050 0.000 1.179 221 Y CA -1.542 56.508 58.100 -0.084 0.000 1.050 221 Y CB 1.127 39.512 38.460 -0.125 0.000 1.308 221 Y HN 0.606 nan 8.280 nan 0.000 0.456 222 V N 3.163 123.164 119.914 0.144 0.000 2.667 222 V HA 0.735 4.969 4.120 0.190 0.000 0.308 222 V C -0.626 175.575 176.094 0.178 0.000 1.048 222 V CA -0.727 61.580 62.300 0.012 0.000 0.928 222 V CB 1.233 33.014 31.823 -0.070 0.000 1.004 222 V HN 0.853 nan 8.190 nan 0.000 0.444 223 F N 1.676 121.624 119.950 -0.003 0.000 2.715 223 F HA 0.852 5.489 4.527 0.184 0.000 0.318 223 F C -1.185 174.661 175.800 0.077 0.000 1.141 223 F CA -1.376 56.634 58.000 0.016 0.000 0.950 223 F CB 1.586 40.606 39.000 0.033 0.000 1.374 223 F HN 0.248 nan 8.300 nan 0.000 0.477 224 I N 2.723 123.427 120.570 0.223 0.000 2.545 224 I HA 0.678 4.962 4.170 0.190 0.000 0.292 224 I C -0.864 175.377 176.117 0.207 0.000 1.040 224 I CA -1.310 60.044 61.300 0.091 0.000 1.068 224 I CB 2.093 40.017 38.000 -0.127 0.000 1.251 224 I HN 0.735 nan 8.210 nan 0.000 0.424 225 V N 1.724 121.781 119.914 0.238 0.000 3.040 225 V HA 0.756 4.990 4.120 0.190 0.000 0.312 225 V C 0.027 176.219 176.094 0.163 0.000 1.115 225 V CA -0.609 61.834 62.300 0.238 0.000 0.998 225 V CB 1.640 33.697 31.823 0.391 0.000 1.042 225 V HN 0.827 nan 8.190 nan 0.000 0.433 226 S N 0.582 116.372 115.700 0.149 0.000 2.681 226 S HA 0.406 4.991 4.470 0.190 0.000 0.270 226 S C 0.834 175.608 174.600 0.290 0.000 1.209 226 S CA -0.120 58.263 58.200 0.304 0.000 0.988 226 S CB 1.204 64.585 63.200 0.302 0.000 1.006 226 S HN 0.853 nan 8.310 nan 0.000 0.558 227 E N 1.343 121.743 120.200 0.334 0.000 2.114 227 E HA -0.224 4.240 4.350 0.190 0.000 0.199 227 E C 1.239 177.885 176.600 0.076 0.000 1.008 227 E CA 1.957 58.505 56.400 0.247 0.000 0.810 227 E CB -0.481 29.359 29.700 0.232 0.000 0.739 227 E HN 0.903 nan 8.360 nan 0.000 0.456 228 D N -1.595 118.857 120.400 0.087 0.000 2.349 228 D HA 0.040 4.794 4.640 0.190 0.000 0.224 228 D C 1.193 177.502 176.300 0.014 0.000 1.029 228 D CA 0.881 54.905 54.000 0.039 0.000 0.879 228 D CB -0.002 40.833 40.800 0.057 0.000 0.906 228 D HN 0.228 nan 8.370 nan 0.000 0.528 229 G N -0.570 108.239 108.800 0.015 0.000 2.157 229 G HA2 -0.255 3.819 3.960 0.190 0.000 0.239 229 G HA3 -0.255 3.819 3.960 0.190 0.000 0.239 229 G C 0.326 175.260 174.900 0.056 0.000 0.982 229 G CA 0.218 45.319 45.100 0.001 0.000 0.650 229 G HN 0.443 nan 8.290 nan 0.000 0.527 230 T N 2.330 116.936 114.554 0.088 0.000 2.870 230 T HA 0.453 4.917 4.350 0.190 0.000 0.300 230 T C 0.752 175.536 174.700 0.140 0.000 0.989 230 T CA 0.784 62.949 62.100 0.109 0.000 1.139 230 T CB 1.080 70.015 68.868 0.112 0.000 0.920 230 T HN 0.263 nan 8.240 nan 0.000 0.537 231 T N 5.010 119.671 114.554 0.179 0.000 2.779 231 T HA 0.144 4.608 4.350 0.190 0.000 0.296 231 T C 1.356 176.124 174.700 0.113 0.000 0.938 231 T CA -0.649 61.593 62.100 0.236 0.000 1.119 231 T CB 0.312 69.391 68.868 0.353 0.000 0.891 231 T HN 0.357 nan 8.240 nan 0.000 0.526 232 I N 1.600 122.177 120.570 0.012 0.000 2.429 232 I HA 0.258 4.542 4.170 0.190 0.000 0.247 232 I C 1.295 177.360 176.117 -0.087 0.000 1.099 232 I CA 0.578 61.776 61.300 -0.170 0.000 1.422 232 I CB -0.772 36.832 38.000 -0.660 0.000 1.112 232 I HN 0.617 nan 8.210 nan 0.000 0.430 233 A N 0.109 122.923 122.820 -0.011 0.000 2.437 233 A HA 0.562 4.996 4.320 0.190 0.000 0.293 233 A C -1.010 176.654 177.584 0.134 0.000 1.038 233 A CA -0.407 51.653 52.037 0.038 0.000 0.708 233 A CB 1.309 20.297 19.000 -0.020 0.000 1.251 233 A HN 0.345 nan 8.150 nan 0.000 0.409 234 H N 3.220 122.282 119.070 -0.013 0.000 2.690 234 H HA 0.428 5.098 4.556 0.189 0.000 0.368 234 H C -2.288 172.963 175.328 -0.128 0.000 1.150 234 H CA -1.658 54.327 56.048 -0.104 0.000 1.174 234 H CB 2.733 32.345 29.762 -0.249 0.000 1.684 234 H HN 0.320 nan 8.280 nan 0.000 0.538 235 P HA -0.129 nan 4.420 nan 0.000 0.217 235 P C -0.414 176.871 177.300 -0.025 0.000 1.148 235 P CA 1.539 64.534 63.100 -0.175 0.000 0.834 235 P CB 0.276 31.747 31.700 -0.383 0.000 0.783 236 K N 0.380 120.896 120.400 0.194 0.000 2.268 236 K HA 0.106 4.540 4.320 0.190 0.000 0.276 236 K C 1.259 177.821 176.600 -0.063 0.000 1.080 236 K CA -0.319 55.981 56.287 0.021 0.000 0.910 236 K CB 0.657 33.131 32.500 -0.042 0.000 1.163 236 K HN 0.094 nan 8.250 nan 0.000 0.465 237 K N 3.048 123.395 120.400 -0.089 0.000 2.360 237 K HA -0.219 4.215 4.320 0.190 0.000 0.201 237 K C 1.192 177.699 176.600 -0.154 0.000 1.046 237 K CA 1.609 57.847 56.287 -0.081 0.000 0.945 237 K CB 0.079 32.542 32.500 -0.062 0.000 0.750 237 K HN 0.618 nan 8.250 nan 0.000 0.464 238 E N 0.796 120.810 120.200 -0.311 0.000 2.265 238 E HA -0.191 4.273 4.350 0.190 0.000 0.196 238 E C 1.213 177.555 176.600 -0.430 0.000 0.996 238 E CA 0.899 57.054 56.400 -0.408 0.000 0.832 238 E CB -0.460 28.897 29.700 -0.572 0.000 0.756 238 E HN 0.545 nan 8.360 nan 0.000 0.491 239 F N 1.412 121.254 119.950 -0.180 0.000 2.743 239 F HA 0.117 4.760 4.527 0.193 0.000 0.297 239 F C 0.621 176.398 175.800 -0.039 0.000 1.131 239 F CA -0.630 57.279 58.000 -0.153 0.000 1.426 239 F CB -0.006 38.741 39.000 -0.422 0.000 1.116 239 F HN -0.162 nan 8.300 nan 0.000 0.583 240 N N 1.012 119.766 118.700 0.090 0.000 2.411 240 N HA 0.149 5.003 4.740 0.190 0.000 0.261 240 N C 1.193 176.753 175.510 0.082 0.000 1.248 240 N CA 1.196 54.297 53.050 0.085 0.000 0.885 240 N CB 0.697 39.204 38.487 0.035 0.000 1.062 240 N HN 0.393 nan 8.380 nan 0.000 0.471 241 G N 1.201 110.062 108.800 0.102 0.000 2.179 241 G HA2 -0.301 3.773 3.960 0.190 0.000 0.260 241 G HA3 -0.301 3.773 3.960 0.190 0.000 0.260 241 G C 0.148 175.115 174.900 0.111 0.000 0.977 241 G CA 0.245 45.405 45.100 0.101 0.000 0.641 241 G HN 0.544 nan 8.290 nan 0.000 0.533 242 K N 0.770 121.253 120.400 0.139 0.000 2.139 242 K HA 0.542 4.976 4.320 0.190 0.000 0.243 242 K C -2.263 174.420 176.600 0.138 0.000 0.983 242 K CA -2.119 54.253 56.287 0.141 0.000 0.890 242 K CB 1.369 33.975 32.500 0.176 0.000 1.090 242 K HN -0.014 nan 8.250 nan 0.000 0.445 246 E N 1.210 121.271 120.200 -0.231 0.000 2.204 246 E HA -0.016 4.448 4.350 0.190 0.000 0.195 246 E C 1.299 177.761 176.600 -0.229 0.000 0.990 246 E CA 1.805 58.150 56.400 -0.092 0.000 0.821 246 E CB -0.271 29.520 29.700 0.153 0.000 0.750 246 E HN 0.927 nan 8.360 nan 0.000 0.477 247 F N -2.746 116.867 119.950 -0.563 0.000 2.746 247 F HA 0.322 4.960 4.527 0.186 0.000 0.313 247 F C 1.476 177.069 175.800 -0.345 0.000 1.095 247 F CA -0.229 57.390 58.000 -0.636 0.000 1.224 247 F CB 0.065 38.364 39.000 -1.168 0.000 1.060 247 F HN -0.191 nan 8.300 nan 0.000 0.584 248 L N 0.468 121.309 121.223 -0.637 0.000 2.575 248 L HA 0.453 4.907 4.340 0.190 0.000 0.228 248 L C 1.834 178.593 176.870 -0.185 0.000 1.075 248 L CA 0.637 55.252 54.840 -0.375 0.000 0.867 248 L CB -0.080 41.726 42.059 -0.421 0.000 1.097 248 L HN 0.414 nan 8.230 nan 0.000 0.485 249 G N 1.606 110.294 108.800 -0.187 0.000 2.166 249 G HA2 -0.289 3.785 3.960 0.190 0.000 0.260 249 G HA3 -0.289 3.785 3.960 0.190 0.000 0.260 249 G C 0.079 174.939 174.900 -0.066 0.000 0.986 249 G CA 0.842 45.886 45.100 -0.093 0.000 0.683 249 G HN 0.578 nan 8.290 nan 0.000 0.527 250 E N -1.393 118.755 120.200 -0.086 0.000 2.317 250 E HA 0.718 5.182 4.350 0.190 0.000 0.270 250 E C 0.652 177.202 176.600 -0.084 0.000 0.885 250 E CA -0.476 55.895 56.400 -0.049 0.000 0.760 250 E CB 1.588 31.299 29.700 0.019 0.000 1.227 250 E HN 0.460 nan 8.360 nan 0.000 0.434 251 S N 1.606 117.262 115.700 -0.073 0.000 2.524 251 S HA 0.087 4.671 4.470 0.190 0.000 0.222 251 S C 0.553 175.095 174.600 -0.096 0.000 1.040 251 S CA -0.136 58.013 58.200 -0.084 0.000 0.915 251 S CB 0.020 63.181 63.200 -0.064 0.000 0.831 251 S HN 0.421 nan 8.310 nan 0.000 0.492 252 K N 1.641 121.981 120.400 -0.100 0.000 2.211 252 K HA 0.484 4.918 4.320 0.190 0.000 0.275 252 K C -0.930 175.546 176.600 -0.207 0.000 1.024 252 K CA -0.755 55.448 56.287 -0.140 0.000 0.887 252 K CB 0.634 33.065 32.500 -0.114 0.000 1.084 252 K HN 0.245 nan 8.250 nan 0.000 0.463 253 I N 4.198 124.563 120.570 -0.341 0.000 2.517 253 I HA -0.029 4.255 4.170 0.190 0.000 0.285 253 I C 0.371 176.250 176.117 -0.396 0.000 1.106 253 I CA 0.277 61.221 61.300 -0.594 0.000 1.402 253 I CB 0.360 37.760 38.000 -0.999 0.000 1.399 253 I HN 0.627 nan 8.210 nan 0.000 0.535 254 N N 5.923 124.468 118.700 -0.258 0.000 2.479 254 N HA 0.215 5.069 4.740 0.190 0.000 0.261 254 N C 0.853 176.435 175.510 0.119 0.000 0.979 254 N CA -0.553 52.400 53.050 -0.161 0.000 0.930 254 N CB 1.694 39.938 38.487 -0.404 0.000 1.172 254 N HN 0.523 nan 8.380 nan 0.000 0.499 255 V N -0.009 119.950 119.914 0.075 0.000 2.626 255 V HA -0.002 4.232 4.120 0.190 0.000 0.252 255 V C 0.427 176.674 176.094 0.256 0.000 1.067 255 V CA 0.996 63.435 62.300 0.230 0.000 1.081 255 V CB -0.453 31.475 31.823 0.175 0.000 0.686 255 V HN 0.537 nan 8.190 nan 0.000 0.468 256 D N 2.038 122.551 120.400 0.188 0.000 2.382 256 D HA 0.196 4.950 4.640 0.190 0.000 0.245 256 D C 0.412 176.870 176.300 0.264 0.000 1.120 256 D CA 0.446 54.548 54.000 0.170 0.000 0.890 256 D CB 1.076 41.941 40.800 0.108 0.000 1.201 256 D HN 0.319 nan 8.370 nan 0.000 0.433 257 T N 3.482 118.131 114.554 0.158 0.000 2.871 257 T HA 0.107 4.571 4.350 0.190 0.000 0.296 257 T C 0.296 175.093 174.700 0.162 0.000 0.998 257 T CA 0.171 62.330 62.100 0.098 0.000 1.162 257 T CB -0.075 68.806 68.868 0.023 0.000 0.947 257 T HN 0.420 nan 8.240 nan 0.000 0.536 258 H N 1.224 120.318 119.070 0.039 0.000 3.016 258 H HA 0.534 5.208 4.556 0.196 0.000 0.362 258 H C -1.180 174.175 175.328 0.045 0.000 1.233 258 H CA -1.199 54.876 56.048 0.045 0.000 1.124 258 H CB 1.197 30.992 29.762 0.056 0.000 1.850 258 H HN 0.333 nan 8.280 nan 0.000 0.549 259 Q N 1.221 121.078 119.800 0.094 0.000 2.243 259 Q HA 0.478 4.932 4.340 0.190 0.000 0.252 259 Q C -0.555 175.503 176.000 0.096 0.000 0.909 259 Q CA -0.663 55.166 55.803 0.044 0.000 0.922 259 Q CB 1.614 30.383 28.738 0.051 0.000 1.215 259 Q HN 0.602 nan 8.270 nan 0.000 0.427 260 V N 0.816 120.777 119.914 0.078 0.000 2.823 260 V HA 0.657 4.891 4.120 0.190 0.000 0.312 260 V C -0.829 175.346 176.094 0.136 0.000 1.072 260 V CA -0.975 61.394 62.300 0.114 0.000 0.937 260 V CB 1.888 33.771 31.823 0.099 0.000 1.013 260 V HN 0.608 nan 8.190 nan 0.000 0.430 261 I N 4.826 125.465 120.570 0.114 0.000 2.321 261 I HA 0.528 4.812 4.170 0.190 0.000 0.291 261 I C -0.269 175.933 176.117 0.141 0.000 0.998 261 I CA -0.532 60.839 61.300 0.118 0.000 1.227 261 I CB 0.964 39.006 38.000 0.070 0.000 1.368 261 I HN 0.612 nan 8.210 nan 0.000 0.466 262 I N 5.997 126.708 120.570 0.234 0.000 2.410 262 I HA 0.284 4.568 4.170 0.190 0.000 0.286 262 I C 0.084 176.325 176.117 0.206 0.000 1.009 262 I CA -0.559 60.854 61.300 0.189 0.000 1.111 262 I CB 0.924 38.994 38.000 0.118 0.000 1.262 262 I HN 0.585 nan 8.210 nan 0.000 0.443 263 N N 4.661 123.434 118.700 0.121 0.000 2.725 263 N HA -0.215 4.639 4.740 0.190 0.000 0.251 263 N C 0.930 176.494 175.510 0.091 0.000 1.031 263 N CA 0.793 53.904 53.050 0.101 0.000 0.720 263 N CB -0.652 37.899 38.487 0.106 0.000 0.930 263 N HN 1.173 nan 8.380 nan 0.000 0.543 264 G N -0.836 108.010 108.800 0.076 0.000 2.184 264 G HA2 -0.392 3.682 3.960 0.190 0.000 0.264 264 G HA3 -0.392 3.682 3.960 0.190 0.000 0.264 264 G C 0.031 174.951 174.900 0.033 0.000 0.975 264 G CA 0.855 45.984 45.100 0.049 0.000 0.642 264 G HN 0.601 nan 8.290 nan 0.000 0.536 265 K N 1.273 121.704 120.400 0.052 0.000 2.292 265 K HA 0.579 5.013 4.320 0.190 0.000 0.257 265 K C -2.578 173.942 176.600 -0.134 0.000 0.940 265 K CA -2.412 53.841 56.287 -0.057 0.000 0.811 265 K CB 2.548 35.004 32.500 -0.074 0.000 1.120 265 K HN 0.010 nan 8.250 nan 0.000 0.428 266 P HA 0.137 nan 4.420 nan 0.000 0.279 266 P C -1.447 175.590 177.300 -0.439 0.000 1.239 266 P CA -0.036 62.958 63.100 -0.176 0.000 0.789 266 P CB 0.458 32.100 31.700 -0.097 0.000 0.933 267 Y N 0.210 120.502 120.300 -0.014 0.000 2.524 267 Y HA 0.548 5.237 4.550 0.231 0.000 0.347 267 Y C 0.328 176.179 175.900 -0.081 0.000 1.005 267 Y CA -1.219 56.855 58.100 -0.043 0.000 1.025 267 Y CB 1.874 40.301 38.460 -0.055 0.000 1.275 267 Y HN 0.383 nan 8.280 nan 0.000 0.460 268 A N 2.019 124.868 122.820 0.048 0.000 2.328 268 A HA 0.703 5.137 4.320 0.190 0.000 0.284 268 A C -1.038 176.459 177.584 -0.145 0.000 1.160 268 A CA -0.440 51.559 52.037 -0.063 0.000 0.818 268 A CB 0.196 19.156 19.000 -0.067 0.000 1.087 268 A HN 0.504 nan 8.150 nan 0.000 0.504 269 V N 1.921 121.651 119.914 -0.307 0.000 2.604 269 V HA 0.757 4.991 4.120 0.190 0.000 0.305 269 V C 0.165 176.000 176.094 -0.431 0.000 1.043 269 V CA -0.281 61.771 62.300 -0.414 0.000 0.888 269 V CB 1.889 33.431 31.823 -0.467 0.000 0.995 269 V HN 1.002 nan 8.190 nan 0.000 0.429 270 S N 3.160 118.612 115.700 -0.413 0.000 2.579 270 S HA 0.886 5.470 4.470 0.190 0.000 0.272 270 S C -1.805 172.518 174.600 -0.462 0.000 1.141 270 S CA -0.334 57.725 58.200 -0.235 0.000 0.843 270 S CB 1.425 64.548 63.200 -0.128 0.000 1.122 270 S HN 0.399 nan 8.310 nan 0.000 0.468 271 F N 0.987 120.950 119.950 0.022 0.000 2.599 271 F HA 0.712 5.356 4.527 0.195 0.000 0.311 271 F C 0.182 176.042 175.800 0.101 0.000 1.076 271 F CA -0.549 57.474 58.000 0.038 0.000 0.937 271 F CB 2.339 41.373 39.000 0.057 0.000 1.282 271 F HN 0.465 nan 8.300 nan 0.000 0.460 272 S N 1.262 117.164 115.700 0.336 0.000 2.547 272 S HA 0.326 4.910 4.470 0.190 0.000 0.281 272 S C -1.503 173.238 174.600 0.234 0.000 1.118 272 S CA -1.018 57.332 58.200 0.249 0.000 0.947 272 S CB 0.778 64.044 63.200 0.109 0.000 1.053 272 S HN 0.700 nan 8.310 nan 0.000 0.482 273 D N 2.663 123.124 120.400 0.102 0.000 2.399 273 D HA 0.141 4.895 4.640 0.190 0.000 0.241 273 D C -0.255 175.966 176.300 -0.131 0.000 1.133 273 D CA -0.200 53.639 54.000 -0.268 0.000 0.890 273 D CB 0.764 41.374 40.800 -0.317 0.000 1.201 273 D HN 0.202 nan 8.370 nan 0.000 0.432 274 V N 1.389 121.210 119.914 -0.156 0.000 2.394 274 V HA 0.090 4.324 4.120 0.190 0.000 0.282 274 V C 0.346 176.380 176.094 -0.099 0.000 1.031 274 V CA -0.742 61.530 62.300 -0.047 0.000 0.881 274 V CB 0.973 32.845 31.823 0.082 0.000 0.982 274 V HN 0.573 nan 8.190 nan 0.000 0.451 275 E N 3.363 123.518 120.200 -0.075 0.000 2.299 275 E HA 0.484 4.948 4.350 0.190 0.000 0.272 275 E C 0.946 177.482 176.600 -0.106 0.000 1.043 275 E CA 1.214 57.564 56.400 -0.084 0.000 0.895 275 E CB 0.546 30.212 29.700 -0.057 0.000 1.011 275 E HN 0.886 nan 8.360 nan 0.000 0.432 276 G N 3.900 112.622 108.800 -0.130 0.000 2.316 276 G HA2 -0.151 3.923 3.960 0.190 0.000 0.203 276 G HA3 -0.151 3.923 3.960 0.190 0.000 0.203 276 G C -0.074 174.682 174.900 -0.240 0.000 0.999 276 G CA -0.083 44.922 45.100 -0.158 0.000 0.649 276 G HN 0.488 nan 8.290 nan 0.000 0.489 277 E N 0.541 120.552 120.200 -0.316 0.000 2.416 277 E HA 0.380 4.844 4.350 0.190 0.000 0.273 277 E C -0.946 175.490 176.600 -0.273 0.000 0.935 277 E CA -0.265 55.855 56.400 -0.466 0.000 0.784 277 E CB 1.229 30.240 29.700 -1.148 0.000 1.301 277 E HN 0.258 nan 8.360 nan 0.000 0.454 278 D N 0.571 120.882 120.400 -0.149 0.000 2.977 278 D HA 0.011 4.766 4.640 0.190 0.000 0.241 278 D C -0.671 175.807 176.300 0.298 0.000 1.206 278 D CA -0.187 53.846 54.000 0.054 0.000 0.902 278 D CB -0.350 40.522 40.800 0.121 0.000 1.131 278 D HN 0.088 nan 8.370 nan 0.000 0.447 279 W N 0.280 121.535 121.300 -0.075 0.000 2.639 279 W HA 0.494 5.268 4.660 0.191 0.000 0.347 279 W C -0.516 175.889 176.519 -0.190 0.000 1.067 279 W CA -1.319 56.026 57.345 0.000 0.000 1.218 279 W CB 0.577 30.059 29.460 0.037 0.000 1.393 279 W HN -0.108 nan 8.180 nan 0.000 0.557 280 Y N 0.100 120.574 120.300 0.291 0.000 2.477 280 Y HA 0.477 5.141 4.550 0.190 0.000 0.347 280 Y C -0.025 175.987 175.900 0.186 0.000 0.981 280 Y CA -1.253 56.978 58.100 0.218 0.000 1.033 280 Y CB 1.700 40.265 38.460 0.174 0.000 1.245 280 Y HN -0.106 nan 8.280 nan 0.000 0.455 281 V N 2.957 123.018 119.914 0.245 0.000 2.461 281 V HA 0.636 4.870 4.120 0.190 0.000 0.275 281 V C 0.395 176.425 176.094 -0.107 0.000 1.047 281 V CA -0.269 62.050 62.300 0.032 0.000 0.955 281 V CB 0.949 32.769 31.823 -0.005 0.000 0.988 281 V HN 0.922 nan 8.190 nan 0.000 0.471 282 G N 2.974 111.380 108.800 -0.656 0.000 2.473 282 G HA2 0.661 4.735 3.960 0.190 0.000 0.321 282 G HA3 0.661 4.735 3.960 0.190 0.000 0.321 282 G C -1.487 172.701 174.900 -1.186 0.000 1.200 282 G CA -0.583 43.716 45.100 -1.335 0.000 0.963 282 G HN 0.639 nan 8.290 nan 0.000 0.483 283 V N 0.617 120.059 119.914 -0.786 0.000 2.789 283 V HA 0.728 4.962 4.120 0.190 0.000 0.311 283 V C -0.628 175.296 176.094 -0.284 0.000 1.073 283 V CA -0.672 61.374 62.300 -0.422 0.000 0.921 283 V CB 2.184 33.821 31.823 -0.311 0.000 1.009 283 V HN 1.142 nan 8.190 nan 0.000 0.426 284 V N 5.463 125.188 119.914 -0.315 0.000 2.448 284 V HA 0.730 4.964 4.120 0.190 0.000 0.295 284 V C -0.948 175.000 176.094 -0.244 0.000 1.025 284 V CA -0.533 61.577 62.300 -0.317 0.000 0.859 284 V CB 1.653 33.203 31.823 -0.456 0.000 0.988 284 V HN 0.626 nan 8.190 nan 0.000 0.431 285 I N 3.568 124.092 120.570 -0.076 0.000 2.466 285 I HA 0.445 4.729 4.170 0.190 0.000 0.289 285 I C -0.654 175.553 176.117 0.150 0.000 1.026 285 I CA -0.132 61.168 61.300 0.001 0.000 1.078 285 I CB 1.830 39.795 38.000 -0.058 0.000 1.249 285 I HN 0.808 nan 8.210 nan 0.000 0.429 286 D N 5.603 126.116 120.400 0.189 0.000 2.352 286 D HA 0.114 4.868 4.640 0.190 0.000 0.245 286 D C 1.020 177.342 176.300 0.036 0.000 1.224 286 D CA 0.175 54.237 54.000 0.103 0.000 0.879 286 D CB 0.879 41.766 40.800 0.146 0.000 1.057 286 D HN 0.477 nan 8.370 nan 0.000 0.491 287 E N 2.375 122.573 120.200 -0.005 0.000 2.268 287 E HA -0.184 4.280 4.350 0.190 0.000 0.195 287 E C 1.336 178.014 176.600 0.130 0.000 0.995 287 E CA 0.441 56.840 56.400 -0.003 0.000 0.836 287 E CB 0.313 30.017 29.700 0.007 0.000 0.763 287 E HN 0.640 nan 8.360 nan 0.000 0.491 288 E N 1.281 121.537 120.200 0.093 0.000 2.085 288 E HA -0.206 4.258 4.350 0.190 0.000 0.194 288 E C 1.880 178.544 176.600 0.106 0.000 0.994 288 E CA 1.241 57.701 56.400 0.101 0.000 0.801 288 E CB -0.038 29.680 29.700 0.030 0.000 0.743 288 E HN 0.243 nan 8.360 nan 0.000 0.453 289 I N 0.573 121.196 120.570 0.089 0.000 2.233 289 I HA -0.156 4.128 4.170 0.190 0.000 0.243 289 I C 2.591 178.776 176.117 0.114 0.000 1.093 289 I CA 0.796 62.156 61.300 0.101 0.000 1.380 289 I CB -0.468 37.600 38.000 0.114 0.000 1.067 289 I HN 0.222 nan 8.210 nan 0.000 0.413 290 A N 0.517 123.402 122.820 0.108 0.000 1.908 290 A HA -0.254 4.180 4.320 0.190 0.000 0.218 290 A C 2.196 179.779 177.584 -0.002 0.000 1.181 290 A CA 1.708 53.804 52.037 0.098 0.000 0.627 290 A CB -1.041 17.972 19.000 0.021 0.000 0.818 290 A HN 0.376 nan 8.150 nan 0.000 0.445 291 Y N -0.163 120.146 120.300 0.016 0.000 2.181 291 Y HA -0.083 4.445 4.550 -0.037 0.000 0.288 291 Y C 2.943 178.817 175.900 -0.045 0.000 1.146 291 Y CA 0.788 58.879 58.100 -0.016 0.000 1.164 291 Y CB -0.687 37.767 38.460 -0.011 0.000 0.982 291 Y HN 0.335 nan 8.280 nan 0.000 0.515 292 A N -0.146 122.752 122.820 0.130 0.000 1.877 292 A HA -0.151 4.283 4.320 0.190 0.000 0.216 292 A C 2.457 180.019 177.584 -0.036 0.000 1.186 292 A CA 2.008 54.069 52.037 0.041 0.000 0.620 292 A CB -1.288 17.734 19.000 0.036 0.000 0.822 292 A HN 0.398 nan 8.150 nan 0.000 0.443 293 A N -0.869 121.893 122.820 -0.097 0.000 1.898 293 A HA 0.022 4.456 4.320 0.190 0.000 0.216 293 A C 1.977 179.336 177.584 -0.375 0.000 1.181 293 A CA 1.573 53.446 52.037 -0.274 0.000 0.620 293 A CB -0.416 18.318 19.000 -0.444 0.000 0.819 293 A HN 0.379 nan 8.150 nan 0.000 0.442 294 L N -0.005 121.026 121.223 -0.319 0.000 2.156 294 L HA -0.101 4.353 4.340 0.190 0.000 0.208 294 L C 1.984 178.790 176.870 -0.107 0.000 1.095 294 L CA 2.191 56.888 54.840 -0.238 0.000 0.770 294 L CB -1.405 40.566 42.059 -0.147 0.000 0.914 294 L HN 0.542 nan 8.230 nan 0.000 0.439 295 D N -0.570 119.800 120.400 -0.050 0.000 2.144 295 D HA -0.184 4.570 4.640 0.190 0.000 0.200 295 D C 2.001 178.273 176.300 -0.046 0.000 0.978 295 D CA 0.922 54.908 54.000 -0.023 0.000 0.833 295 D CB 0.348 41.150 40.800 0.002 0.000 0.961 295 D HN 0.191 nan 8.370 nan 0.000 0.470 296 E N 0.005 120.163 120.200 -0.070 0.000 2.077 296 E HA -0.144 4.320 4.350 0.190 0.000 0.193 296 E C 2.159 178.715 176.600 -0.074 0.000 0.989 296 E CA 0.384 56.743 56.400 -0.068 0.000 0.800 296 E CB -0.245 29.408 29.700 -0.079 0.000 0.746 296 E HN 0.341 nan 8.360 nan 0.000 0.452 297 L N 0.916 122.073 121.223 -0.110 0.000 2.083 297 L HA -0.155 4.299 4.340 0.190 0.000 0.209 297 L C 2.378 179.214 176.870 -0.056 0.000 1.083 297 L CA 1.438 56.221 54.840 -0.094 0.000 0.752 297 L CB -0.707 41.269 42.059 -0.138 0.000 0.899 297 L HN 0.088 nan 8.230 nan 0.000 0.433 298 R N -0.608 119.862 120.500 -0.050 0.000 2.120 298 R HA -0.120 4.334 4.340 0.190 0.000 0.234 298 R C 1.693 177.980 176.300 -0.022 0.000 1.123 298 R CA 1.124 57.208 56.100 -0.028 0.000 0.975 298 R CB -0.001 30.288 30.300 -0.019 0.000 0.866 298 R HN 0.366 nan 8.270 nan 0.000 0.446 299 R N 0.110 120.595 120.500 -0.025 0.000 2.432 299 R HA 0.118 4.572 4.340 0.190 0.000 0.260 299 R C 0.455 176.744 176.300 -0.019 0.000 0.935 299 R CA -0.042 56.046 56.100 -0.019 0.000 1.080 299 R CB 0.824 31.113 30.300 -0.018 0.000 1.155 299 R HN 0.111 nan 8.270 nan 0.000 0.531 300 S N 0.000 115.687 115.700 -0.022 0.000 2.498 300 S HA 0.000 4.584 4.470 0.190 0.000 0.327 300 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 300 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 300 S HN 0.000 nan 8.310 nan 0.000 0.517