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_B 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 0.000 174.553 174.600 -0.079 0.000 1.055 61 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 61 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 62 L N 1.532 122.697 121.223 -0.096 0.000 2.012 62 L HA 0.069 4.409 4.340 -0.000 0.000 0.210 62 L C 2.740 179.407 176.870 -0.339 0.000 1.073 62 L CA 2.251 56.968 54.840 -0.204 0.000 0.748 62 L CB -0.753 41.209 42.059 -0.162 0.000 0.891 62 L HN 0.877 nan 8.230 nan 0.000 0.431 63 R N -0.090 120.289 120.500 -0.202 0.000 2.081 63 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 63 R C 1.395 177.628 176.300 -0.111 0.000 1.131 63 R CA 1.056 57.069 56.100 -0.144 0.000 0.960 63 R CB -0.442 29.905 30.300 0.080 0.000 0.856 63 R HN 0.653 nan 8.270 nan 0.000 0.436 67 S N 0.564 116.234 115.700 -0.050 0.000 2.368 67 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 67 S C 1.470 176.083 174.600 0.023 0.000 1.030 67 S CA 2.539 60.746 58.200 0.011 0.000 0.999 67 S CB -0.250 62.965 63.200 0.024 0.000 0.844 67 S HN 0.669 nan 8.310 nan 0.000 0.459 68 D N 0.629 121.034 120.400 0.009 0.000 2.183 68 D HA 0.034 4.673 4.640 -0.000 0.000 0.203 68 D C 2.233 178.555 176.300 0.036 0.000 0.969 68 D CA 0.885 54.897 54.000 0.020 0.000 0.842 68 D CB -0.532 40.273 40.800 0.008 0.000 0.957 68 D HN 0.341 nan 8.370 nan 0.000 0.484 69 S N -0.123 115.607 115.700 0.051 0.000 2.368 69 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 69 S C 2.299 176.964 174.600 0.109 0.000 1.029 69 S CA 0.475 58.739 58.200 0.108 0.000 0.988 69 S CB -0.165 63.162 63.200 0.211 0.000 0.838 69 S HN 0.076 nan 8.310 nan 0.000 0.462 70 V N 2.564 122.542 119.914 0.106 0.000 2.343 70 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 70 V C 2.100 178.218 176.094 0.039 0.000 1.051 70 V CA 1.785 64.133 62.300 0.080 0.000 1.036 70 V CB -0.725 31.143 31.823 0.075 0.000 0.654 70 V HN 0.380 nan 8.190 nan 0.000 0.451 71 D N -0.321 120.104 120.400 0.043 0.000 2.104 71 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 71 D C 2.191 178.508 176.300 0.028 0.000 0.994 71 D CA 1.680 55.704 54.000 0.040 0.000 0.830 71 D CB -0.160 40.666 40.800 0.044 0.000 0.959 71 D HN 0.597 nan 8.370 nan 0.000 0.452 72 E N 0.164 120.380 120.200 0.025 0.000 2.072 72 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 72 E C 2.374 178.971 176.600 -0.004 0.000 0.985 72 E CA 0.423 56.831 56.400 0.014 0.000 0.801 72 E CB -0.029 29.681 29.700 0.017 0.000 0.750 72 E HN 0.232 nan 8.360 nan 0.000 0.452 73 I N 0.403 120.965 120.570 -0.014 0.000 2.142 73 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 73 I C 2.564 178.653 176.117 -0.046 0.000 1.078 73 I CA 0.807 62.077 61.300 -0.050 0.000 1.343 73 I CB -0.231 37.720 38.000 -0.082 0.000 1.046 73 I HN 0.099 nan 8.210 nan 0.000 0.405 74 V N 0.593 120.485 119.914 -0.037 0.000 2.427 74 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 74 V C 2.194 178.283 176.094 -0.008 0.000 1.051 74 V CA 2.240 64.516 62.300 -0.040 0.000 1.048 74 V CB -0.446 31.345 31.823 -0.053 0.000 0.666 74 V HN 0.506 nan 8.190 nan 0.000 0.456 75 D N -0.170 120.234 120.400 0.008 0.000 2.104 75 D HA -0.148 4.491 4.640 -0.000 0.000 0.194 75 D C 2.051 178.352 176.300 0.002 0.000 0.994 75 D CA 1.692 55.702 54.000 0.016 0.000 0.830 75 D CB -0.214 40.597 40.800 0.020 0.000 0.959 75 D HN 0.519 nan 8.370 nan 0.000 0.452 76 G N 0.710 109.505 108.800 -0.008 0.000 2.446 76 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.217 76 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.217 76 G C 1.941 176.831 174.900 -0.017 0.000 1.168 76 G CA 0.994 46.084 45.100 -0.015 0.000 0.771 76 G HN 0.300 nan 8.290 nan 0.000 0.551 77 V N 1.870 121.770 119.914 -0.024 0.000 2.490 77 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 77 V C 3.247 179.338 176.094 -0.005 0.000 1.061 77 V CA 2.307 64.593 62.300 -0.023 0.000 1.064 77 V CB -0.392 31.406 31.823 -0.041 0.000 0.670 77 V HN 0.638 nan 8.190 nan 0.000 0.461 78 S N -0.476 115.225 115.700 0.002 0.000 2.402 78 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 78 S C 1.969 176.574 174.600 0.008 0.000 1.021 78 S CA 0.793 59.002 58.200 0.015 0.000 0.974 78 S CB -0.239 62.973 63.200 0.020 0.000 0.800 78 S HN 0.475 nan 8.310 nan 0.000 0.484 79 K N 1.556 121.956 120.400 0.000 0.000 2.031 79 K HA -0.023 4.296 4.320 -0.000 0.000 0.205 79 K C 2.722 179.320 176.600 -0.004 0.000 1.049 79 K CA 1.840 58.124 56.287 -0.005 0.000 0.939 79 K CB -1.445 31.050 32.500 -0.008 0.000 0.717 79 K HN 0.773 nan 8.250 nan 0.000 0.438 80 T N -0.800 113.752 114.554 -0.004 0.000 2.777 80 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 80 T C 2.091 176.797 174.700 0.010 0.000 1.040 80 T CA 1.840 63.938 62.100 -0.003 0.000 1.141 80 T CB -0.781 68.082 68.868 -0.009 0.000 0.868 80 T HN 0.059 nan 8.240 nan 0.000 0.444 81 T N 2.348 116.916 114.554 0.024 0.000 2.720 81 T HA 0.008 4.357 4.350 -0.000 0.000 0.268 81 T C 2.471 177.205 174.700 0.057 0.000 1.037 81 T CA 1.448 63.581 62.100 0.055 0.000 1.144 81 T CB -0.908 68.008 68.868 0.080 0.000 0.864 81 T HN 0.624 nan 8.240 nan 0.000 0.444 82 A N 1.544 124.382 122.820 0.030 0.000 1.902 82 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 82 A C 2.211 179.792 177.584 -0.006 0.000 1.181 82 A CA 1.736 53.774 52.037 0.002 0.000 0.623 82 A CB -0.568 18.421 19.000 -0.019 0.000 0.818 82 A HN 0.593 nan 8.150 nan 0.000 0.443 83 E N -0.477 119.720 120.200 -0.005 0.000 2.077 83 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 83 E C 1.991 178.586 176.600 -0.009 0.000 0.989 83 E CA 1.216 57.608 56.400 -0.013 0.000 0.800 83 E CB -0.265 29.426 29.700 -0.015 0.000 0.746 83 E HN 0.402 nan 8.360 nan 0.000 0.452 84 V N 1.594 121.511 119.914 0.005 0.000 2.261 84 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 84 V C 2.224 178.330 176.094 0.021 0.000 1.047 84 V CA 1.305 63.610 62.300 0.009 0.000 1.015 84 V CB -0.322 31.516 31.823 0.026 0.000 0.642 84 V HN 0.288 nan 8.190 nan 0.000 0.446 85 I N 0.632 121.230 120.570 0.046 0.000 2.252 85 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 85 I C 2.281 178.407 176.117 0.015 0.000 1.102 85 I CA 1.481 62.815 61.300 0.058 0.000 1.385 85 I CB -1.616 36.421 38.000 0.063 0.000 1.064 85 I HN 0.376 nan 8.210 nan 0.000 0.414 86 N N 1.341 120.033 118.700 -0.013 0.000 2.149 86 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 86 N C 1.988 177.485 175.510 -0.020 0.000 1.019 86 N CA 1.489 54.524 53.050 -0.026 0.000 0.857 86 N CB -0.685 37.781 38.487 -0.034 0.000 0.997 86 N HN 0.427 nan 8.380 nan 0.000 0.426 87 G N 1.501 110.288 108.800 -0.022 0.000 2.402 87 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 87 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 87 G C 1.643 176.527 174.900 -0.027 0.000 1.162 87 G CA 0.325 45.404 45.100 -0.035 0.000 0.777 87 G HN 0.230 nan 8.290 nan 0.000 0.539 88 R N 0.707 121.204 120.500 -0.005 0.000 2.075 88 R HA 0.015 4.354 4.340 -0.000 0.000 0.232 88 R C 2.459 178.843 176.300 0.140 0.000 1.126 88 R CA 1.044 57.178 56.100 0.056 0.000 0.963 88 R CB -0.573 29.794 30.300 0.111 0.000 0.858 88 R HN 0.336 nan 8.270 nan 0.000 0.435 89 K N 0.953 121.391 120.400 0.063 0.000 2.063 89 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 89 K C 2.339 178.924 176.600 -0.025 0.000 1.048 89 K CA 1.897 58.188 56.287 0.008 0.000 0.928 89 K CB -0.137 32.355 32.500 -0.013 0.000 0.713 89 K HN 0.232 nan 8.250 nan 0.000 0.442 90 S N 0.937 116.628 115.700 -0.015 0.000 2.383 90 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 90 S C 2.032 176.630 174.600 -0.003 0.000 1.026 90 S CA 0.767 58.954 58.200 -0.022 0.000 0.981 90 S CB -0.436 62.741 63.200 -0.038 0.000 0.818 90 S HN 0.185 nan 8.310 nan 0.000 0.472 91 I N 2.267 122.845 120.570 0.012 0.000 2.252 91 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 91 I C 3.095 179.210 176.117 -0.003 0.000 1.102 91 I CA 1.115 62.455 61.300 0.066 0.000 1.385 91 I CB -0.632 37.420 38.000 0.088 0.000 1.064 91 I HN 0.435 nan 8.210 nan 0.000 0.414 92 A N 0.123 122.824 122.820 -0.197 0.000 1.902 92 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 92 A C 2.238 179.569 177.584 -0.422 0.000 1.181 92 A CA 2.005 53.545 52.037 -0.828 0.000 0.623 92 A CB -0.656 17.707 19.000 -1.062 0.000 0.818 92 A HN 0.414 nan 8.150 nan 0.000 0.443 93 Q N -1.531 118.166 119.800 -0.170 0.000 2.124 93 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 93 Q C 1.791 177.799 176.000 0.013 0.000 0.977 93 Q CA 2.156 57.923 55.803 -0.060 0.000 0.850 93 Q CB -0.632 28.093 28.738 -0.021 0.000 0.901 93 Q HN 0.716 nan 8.270 nan 0.000 0.429 94 Y N 0.001 120.248 120.300 -0.088 0.000 2.114 94 Y HA -0.144 4.406 4.550 0.000 0.000 0.284 94 Y C 2.053 177.927 175.900 -0.043 0.000 1.143 94 Y CA 1.880 59.948 58.100 -0.054 0.000 1.135 94 Y CB -0.885 37.551 38.460 -0.041 0.000 0.980 94 Y HN 0.163 nan 8.280 nan 0.000 0.499 95 A N -0.664 122.116 122.820 -0.066 0.000 1.908 95 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 95 A C 2.250 179.768 177.584 -0.110 0.000 1.181 95 A CA 2.483 54.452 52.037 -0.114 0.000 0.627 95 A CB -1.423 17.623 19.000 0.077 0.000 0.818 95 A HN 0.529 nan 8.150 nan 0.000 0.445 96 T N 0.653 115.178 114.554 -0.048 0.000 2.720 96 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 96 T C 2.337 176.962 174.700 -0.125 0.000 1.037 96 T CA 2.124 64.177 62.100 -0.078 0.000 1.144 96 T CB -0.506 68.346 68.868 -0.026 0.000 0.864 96 T HN 0.828 nan 8.240 nan 0.000 0.444 97 S N 1.818 117.452 115.700 -0.110 0.000 2.382 97 S HA 0.006 4.475 4.470 -0.000 0.000 0.228 97 S C 2.093 176.607 174.600 -0.144 0.000 1.027 97 S CA 0.785 58.923 58.200 -0.102 0.000 0.991 97 S CB -0.791 62.374 63.200 -0.059 0.000 0.823 97 S HN 0.450 nan 8.310 nan 0.000 0.469 98 L N 0.454 121.543 121.223 -0.223 0.000 2.109 98 L HA 0.065 4.404 4.340 -0.000 0.000 0.207 98 L C 2.589 179.361 176.870 -0.162 0.000 1.086 98 L CA 1.047 55.754 54.840 -0.222 0.000 0.760 98 L CB -0.574 41.288 42.059 -0.329 0.000 0.910 98 L HN 0.302 nan 8.230 nan 0.000 0.437 99 I N -0.138 120.325 120.570 -0.179 0.000 2.252 99 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 99 I C 2.455 178.473 176.117 -0.164 0.000 1.102 99 I CA 1.283 62.469 61.300 -0.191 0.000 1.385 99 I CB -0.209 37.604 38.000 -0.312 0.000 1.064 99 I HN 0.258 nan 8.210 nan 0.000 0.414 100 E N 0.548 120.653 120.200 -0.157 0.000 2.118 100 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 100 E C 1.904 178.464 176.600 -0.067 0.000 0.992 100 E CA 1.081 57.418 56.400 -0.106 0.000 0.804 100 E CB -0.291 29.358 29.700 -0.085 0.000 0.741 100 E HN 0.480 nan 8.360 nan 0.000 0.458 101 N N 1.034 119.692 118.700 -0.071 0.000 2.166 101 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 101 N C 0.223 175.710 175.510 -0.037 0.000 1.019 101 N CA 0.887 53.907 53.050 -0.049 0.000 0.856 101 N CB 0.167 38.619 38.487 -0.057 0.000 0.993 101 N HN 0.086 nan 8.380 nan 0.000 0.426 102 N N -0.505 118.169 118.700 -0.043 0.000 2.732 102 N HA 0.165 4.905 4.740 -0.000 0.000 0.247 102 N C -2.731 172.772 175.510 -0.013 0.000 1.305 102 N CA -1.108 51.929 53.050 -0.022 0.000 0.762 102 N CB 1.532 40.007 38.487 -0.021 0.000 1.361 102 N HN -0.036 nan 8.380 nan 0.000 0.545 103 P HA 0.090 nan 4.420 nan 0.000 0.255 103 P C -0.429 176.934 177.300 0.104 0.000 1.427 103 P CA 0.122 63.264 63.100 0.069 0.000 0.863 103 P CB 0.001 31.775 31.700 0.123 0.000 1.444 104 E N 1.360 121.592 120.200 0.054 0.000 2.465 104 E HA -0.025 4.325 4.350 -0.000 0.000 0.260 104 E C -1.388 175.246 176.600 0.057 0.000 0.980 104 E CA -1.198 55.230 56.400 0.047 0.000 0.927 104 E CB 0.216 29.931 29.700 0.025 0.000 0.934 104 E HN 0.138 nan 8.360 nan 0.000 0.459 105 P HA -0.201 nan 4.420 nan 0.000 0.216 105 P C 0.698 178.023 177.300 0.041 0.000 1.157 105 P CA 1.300 64.433 63.100 0.054 0.000 0.880 105 P CB 0.300 32.019 31.700 0.032 0.000 0.791 106 D N -1.493 118.923 120.400 0.027 0.000 2.123 106 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 106 D C 1.815 178.124 176.300 0.014 0.000 0.992 106 D CA 1.174 55.185 54.000 0.018 0.000 0.833 106 D CB -1.033 39.775 40.800 0.013 0.000 0.954 106 D HN 0.136 nan 8.370 nan 0.000 0.455 107 N N 0.241 118.948 118.700 0.013 0.000 2.084 107 N HA -0.127 4.612 4.740 -0.000 0.000 0.190 107 N C 1.782 177.289 175.510 -0.005 0.000 1.030 107 N CA 0.801 53.850 53.050 -0.001 0.000 0.849 107 N CB -0.187 38.296 38.487 -0.007 0.000 1.012 107 N HN -0.062 nan 8.380 nan 0.000 0.423 108 V N 1.241 121.165 119.914 0.018 0.000 2.282 108 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 108 V C 2.451 178.548 176.094 0.004 0.000 1.057 108 V CA 1.797 64.109 62.300 0.020 0.000 1.032 108 V CB -0.507 31.390 31.823 0.123 0.000 0.645 108 V HN 0.366 nan 8.190 nan 0.000 0.447 109 R N -0.389 120.120 120.500 0.015 0.000 2.083 109 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 109 R C 2.410 178.708 176.300 -0.004 0.000 1.137 109 R CA 2.004 58.106 56.100 0.004 0.000 0.951 109 R CB -0.884 29.423 30.300 0.012 0.000 0.851 109 R HN 0.527 nan 8.270 nan 0.000 0.434 110 T N 1.525 116.077 114.554 -0.003 0.000 2.684 110 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 110 T C 1.949 176.644 174.700 -0.008 0.000 1.036 110 T CA 1.344 63.442 62.100 -0.004 0.000 1.148 110 T CB -0.176 68.688 68.868 -0.005 0.000 0.863 110 T HN 0.163 nan 8.240 nan 0.000 0.436 111 I N 1.168 121.725 120.570 -0.022 0.000 2.226 111 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 111 I C 2.233 178.345 176.117 -0.009 0.000 1.100 111 I CA 1.302 62.584 61.300 -0.031 0.000 1.374 111 I CB -0.321 37.638 38.000 -0.068 0.000 1.057 111 I HN 0.334 nan 8.210 nan 0.000 0.413 112 I N -2.057 118.499 120.570 -0.024 0.000 3.728 112 I HA 0.034 4.204 4.170 -0.000 0.000 0.307 112 I C 1.946 178.055 176.117 -0.012 0.000 1.276 112 I CA 0.617 61.900 61.300 -0.029 0.000 1.285 112 I CB -0.147 37.785 38.000 -0.114 0.000 1.038 112 I HN 0.089 nan 8.210 nan 0.000 0.445 113 S N -0.825 114.872 115.700 -0.004 0.000 2.556 113 S HA 0.220 4.690 4.470 -0.000 0.000 0.216 113 S C 0.799 175.408 174.600 0.016 0.000 0.970 113 S CA -0.516 57.685 58.200 0.002 0.000 0.912 113 S CB -0.240 62.960 63.200 -0.000 0.000 0.790 113 S HN 0.362 nan 8.310 nan 0.000 0.504 114 Q N 1.946 121.762 119.800 0.026 0.000 2.394 114 Q HA 0.303 4.643 4.340 -0.000 0.000 0.248 114 Q C -1.736 174.284 176.000 0.034 0.000 0.992 114 Q CA -2.053 53.769 55.803 0.031 0.000 0.888 114 Q CB 0.060 28.822 28.738 0.040 0.000 1.257 114 Q HN 0.070 nan 8.270 nan 0.000 0.462 115 P HA -0.229 nan 4.420 nan 0.000 0.217 115 P C 1.429 178.740 177.300 0.019 0.000 1.158 115 P CA 1.058 64.169 63.100 0.018 0.000 0.887 115 P CB 0.097 31.804 31.700 0.011 0.000 0.792 116 L N -1.166 120.072 121.223 0.026 0.000 2.042 116 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 116 L C 2.040 178.932 176.870 0.036 0.000 1.076 116 L CA 2.042 56.893 54.840 0.019 0.000 0.749 116 L CB -1.128 40.952 42.059 0.035 0.000 0.893 116 L HN -0.117 nan 8.230 nan 0.000 0.432 117 I N -0.548 120.080 120.570 0.096 0.000 2.286 117 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 117 I C 2.377 178.592 176.117 0.164 0.000 1.104 117 I CA 1.061 62.481 61.300 0.199 0.000 1.397 117 I CB -1.414 36.706 38.000 0.200 0.000 1.072 117 I HN 0.280 nan 8.210 nan 0.000 0.417 118 K N 0.980 121.430 120.400 0.083 0.000 2.147 118 K HA -0.128 4.191 4.320 -0.000 0.000 0.205 118 K C 1.639 178.256 176.600 0.028 0.000 1.049 118 K CA 0.969 57.288 56.287 0.053 0.000 0.936 118 K CB -0.323 32.194 32.500 0.029 0.000 0.722 118 K HN 0.387 nan 8.250 nan 0.000 0.446 119 N N -0.065 118.633 118.700 -0.002 0.000 2.333 119 N HA -0.040 4.700 4.740 -0.000 0.000 0.178 119 N C 1.589 177.038 175.510 -0.100 0.000 1.018 119 N CA 0.961 53.989 53.050 -0.038 0.000 0.882 119 N CB -0.135 38.328 38.487 -0.040 0.000 0.984 119 N HN 0.114 nan 8.380 nan 0.000 0.434 120 T N 0.127 114.570 114.554 -0.184 0.000 2.937 120 T HA 0.138 4.488 4.350 -0.000 0.000 0.260 120 T C 0.135 174.447 174.700 -0.646 0.000 1.051 120 T CA 0.840 62.648 62.100 -0.488 0.000 1.141 120 T CB 0.054 68.487 68.868 -0.726 0.000 0.879 120 T HN -0.020 nan 8.240 nan 0.000 0.459 121 F N -0.676 119.295 119.950 0.035 0.000 2.579 121 F HA 0.509 5.037 4.527 0.000 0.000 0.324 121 F C 0.786 176.592 175.800 0.010 0.000 1.058 121 F CA -1.306 56.719 58.000 0.042 0.000 0.944 121 F CB 1.254 40.299 39.000 0.076 0.000 1.245 121 F HN -0.233 nan 8.300 nan 0.000 0.477 122 L N 0.775 122.127 121.223 0.215 0.000 2.141 122 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 122 L C -0.307 176.582 176.870 0.032 0.000 1.094 122 L CA 1.101 55.998 54.840 0.095 0.000 0.763 122 L CB 0.006 42.107 42.059 0.071 0.000 0.908 122 L HN 0.486 nan 8.230 nan 0.000 0.437 123 L N -1.518 119.712 121.223 0.012 0.000 2.643 123 L HA 0.515 4.855 4.340 -0.000 0.000 0.256 123 L C -1.501 175.188 176.870 -0.301 0.000 0.931 123 L CA -0.327 54.421 54.840 -0.154 0.000 0.895 123 L CB 2.020 43.908 42.059 -0.285 0.000 1.430 123 L HN -0.412 nan 8.230 nan 0.000 0.419 124 V N 2.605 122.192 119.914 -0.545 0.000 2.709 124 V HA 1.009 5.129 4.120 -0.000 0.000 0.308 124 V C 0.043 175.431 176.094 -1.176 0.000 1.062 124 V CA 0.089 61.780 62.300 -1.016 0.000 0.901 124 V CB 1.745 33.156 31.823 -0.687 0.000 1.003 124 V HN 1.019 nan 8.190 nan 0.000 0.425 125 G N 2.542 110.230 108.800 -1.853 0.000 2.733 125 G HA2 0.629 4.589 3.960 -0.000 0.000 0.297 125 G HA3 0.629 4.589 3.960 -0.000 0.000 0.297 125 G C -2.090 172.479 174.900 -0.552 0.000 1.422 125 G CA -0.475 44.031 45.100 -0.990 0.000 0.942 125 G HN 0.430 nan 8.290 nan 0.000 0.510 126 F N 2.384 122.190 119.950 -0.239 0.000 2.403 126 F HA 0.746 5.273 4.527 -0.000 0.000 0.355 126 F C 0.270 176.197 175.800 0.211 0.000 1.119 126 F CA -1.796 56.184 58.000 -0.033 0.000 1.007 126 F CB 1.462 40.413 39.000 -0.082 0.000 1.194 126 F HN 0.601 nan 8.300 nan 0.000 0.443 127 G N 6.772 115.895 108.800 0.539 0.000 2.356 127 G HA2 0.551 4.511 3.960 -0.000 0.000 0.322 127 G HA3 0.551 4.511 3.960 -0.000 0.000 0.322 127 G C -1.339 173.630 174.900 0.115 0.000 1.125 127 G CA -0.728 44.603 45.100 0.385 0.000 0.885 127 G HN 0.663 nan 8.290 nan 0.000 0.467 128 L N 1.541 122.703 121.223 -0.102 0.000 2.309 128 L HA 0.290 4.630 4.340 -0.000 0.000 0.282 128 L C 1.396 178.268 176.870 0.004 0.000 1.036 128 L CA -0.701 54.038 54.840 -0.169 0.000 0.806 128 L CB 2.075 43.976 42.059 -0.263 0.000 1.220 128 L HN 0.677 nan 8.230 nan 0.000 0.429 129 E N 2.728 122.968 120.200 0.068 0.000 2.110 129 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 129 E C 1.860 178.485 176.600 0.042 0.000 0.988 129 E CA 1.866 58.355 56.400 0.147 0.000 0.804 129 E CB 0.140 29.969 29.700 0.215 0.000 0.745 129 E HN 0.608 nan 8.360 nan 0.000 0.458 130 K N -0.245 120.154 120.400 -0.002 0.000 2.147 130 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 130 K C 0.579 177.167 176.600 -0.020 0.000 1.049 130 K CA 1.815 58.098 56.287 -0.006 0.000 0.936 130 K CB 0.022 32.514 32.500 -0.014 0.000 0.722 130 K HN 0.205 nan 8.250 nan 0.000 0.446 131 D N -2.412 117.965 120.400 -0.038 0.000 2.480 131 D HA 0.106 4.745 4.640 -0.000 0.000 0.276 131 D C 0.847 177.115 176.300 -0.055 0.000 1.294 131 D CA 0.209 54.185 54.000 -0.040 0.000 0.829 131 D CB 0.098 40.880 40.800 -0.030 0.000 1.242 131 D HN 0.291 nan 8.370 nan 0.000 0.513 132 G N 0.992 109.744 108.800 -0.081 0.000 2.168 132 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 132 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 132 G C 0.484 175.361 174.900 -0.037 0.000 0.997 132 G CA 0.747 45.778 45.100 -0.115 0.000 0.708 132 G HN 0.954 nan 8.290 nan 0.000 0.520 133 S N -0.706 114.984 115.700 -0.016 0.000 2.624 133 S HA 0.638 5.108 4.470 -0.000 0.000 0.263 133 S C 0.028 174.670 174.600 0.070 0.000 1.287 133 S CA 0.269 58.490 58.200 0.035 0.000 0.990 133 S CB 1.664 64.863 63.200 -0.001 0.000 0.950 133 S HN 1.756 nan 8.310 nan 0.000 0.561 134 N N -1.203 117.579 118.700 0.137 0.000 2.591 134 N HA 0.581 5.321 4.740 -0.000 0.000 0.263 134 N C -1.759 173.824 175.510 0.122 0.000 1.308 134 N CA -0.960 52.196 53.050 0.177 0.000 0.837 134 N CB 1.105 39.869 38.487 0.461 0.000 1.548 134 N HN 0.635 nan 8.380 nan 0.000 0.493 135 I N 1.140 121.764 120.570 0.091 0.000 2.436 135 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 135 I C -0.987 175.152 176.117 0.037 0.000 1.010 135 I CA -0.744 60.599 61.300 0.071 0.000 1.098 135 I CB 1.510 39.551 38.000 0.068 0.000 1.266 135 I HN 0.862 nan 8.210 nan 0.000 0.434 136 N N 3.316 122.022 118.700 0.010 0.000 2.697 136 N HA 0.357 5.097 4.740 -0.000 0.000 0.272 136 N C -0.533 174.932 175.510 -0.076 0.000 1.381 136 N CA -0.878 52.120 53.050 -0.088 0.000 0.797 136 N CB 0.612 39.057 38.487 -0.069 0.000 1.523 136 N HN 0.436 nan 8.380 nan 0.000 0.518 137 N N -1.464 117.159 118.700 -0.128 0.000 2.273 137 N HA 0.165 4.905 4.740 -0.000 0.000 0.231 137 N C -1.181 174.307 175.510 -0.035 0.000 1.134 137 N CA -0.195 52.812 53.050 -0.072 0.000 0.856 137 N CB 0.014 38.451 38.487 -0.084 0.000 1.068 137 N HN 0.628 nan 8.380 nan 0.000 0.510 138 D N 0.643 121.037 120.400 -0.010 0.000 2.358 138 D HA 0.276 4.916 4.640 -0.000 0.000 0.253 138 D C -1.927 174.431 176.300 0.097 0.000 1.288 138 D CA -1.748 52.278 54.000 0.044 0.000 0.950 138 D CB 1.996 42.825 40.800 0.050 0.000 1.197 138 D HN -0.099 nan 8.370 nan 0.000 0.550 139 P HA -0.129 nan 4.420 nan 0.000 0.221 139 P C 1.111 178.456 177.300 0.074 0.000 1.145 139 P CA 0.804 63.944 63.100 0.067 0.000 0.795 139 P CB 0.209 31.934 31.700 0.043 0.000 0.775 140 S N -3.157 112.594 115.700 0.085 0.000 2.501 140 S HA -0.053 4.417 4.470 -0.000 0.000 0.220 140 S C 0.523 175.176 174.600 0.090 0.000 0.997 140 S CA -0.669 57.572 58.200 0.069 0.000 0.919 140 S CB -1.077 62.156 63.200 0.056 0.000 0.778 140 S HN 0.119 nan 8.310 nan 0.000 0.523 141 W N 3.702 124.973 121.300 -0.047 0.000 2.381 141 W HA 0.497 5.157 4.660 -0.000 0.000 0.321 141 W C -0.289 176.163 176.519 -0.112 0.000 1.407 141 W CA -0.337 56.962 57.345 -0.076 0.000 1.274 141 W CB 0.075 29.488 29.460 -0.078 0.000 1.310 141 W HN 0.196 nan 8.180 nan 0.000 0.551 142 N N 7.867 126.172 118.700 -0.659 0.000 2.617 142 N HA 0.332 5.071 4.740 -0.000 0.000 0.263 142 N C -1.957 173.038 175.510 -0.858 0.000 1.074 142 N CA -1.953 50.728 53.050 -0.615 0.000 0.841 142 N CB 1.633 39.941 38.487 -0.299 0.000 1.221 142 N HN 0.199 nan 8.380 nan 0.000 0.529 143 P HA 0.256 nan 4.420 nan 0.000 0.249 143 P C 0.183 177.253 177.300 -0.383 0.000 1.229 143 P CA 0.304 62.830 63.100 -0.956 0.000 0.788 143 P CB -0.023 30.725 31.700 -1.587 0.000 1.072 144 G N 2.023 110.659 108.800 -0.274 0.000 2.629 144 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.686 144 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.686 144 G C -2.290 172.605 174.900 -0.008 0.000 1.232 144 G CA -0.326 44.715 45.100 -0.097 0.000 0.803 144 G HN -0.087 nan 8.290 nan 0.000 0.638 145 P HA 0.011 nan 4.420 nan 0.000 0.225 145 P C 1.564 178.910 177.300 0.077 0.000 1.156 145 P CA 2.035 65.158 63.100 0.039 0.000 0.787 145 P CB 0.047 31.756 31.700 0.016 0.000 0.802 146 T N -6.290 108.315 114.554 0.085 0.000 3.122 146 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 146 T C 0.132 174.906 174.700 0.124 0.000 1.067 146 T CA -0.754 61.393 62.100 0.077 0.000 0.966 146 T CB -0.921 67.970 68.868 0.040 0.000 1.002 146 T HN -0.032 nan 8.240 nan 0.000 0.542 147 W N 3.019 124.309 121.300 -0.017 0.000 2.264 147 W HA 0.395 5.055 4.660 -0.000 0.000 0.331 147 W C -0.632 175.897 176.519 0.016 0.000 1.364 147 W CA -0.166 57.182 57.345 0.005 0.000 1.253 147 W CB 0.363 29.833 29.460 0.018 0.000 1.215 147 W HN 0.067 nan 8.180 nan 0.000 0.561 148 D N 8.429 128.509 120.400 -0.533 0.000 2.549 148 D HA 0.218 4.858 4.640 -0.000 0.000 0.251 148 D C -1.376 174.268 176.300 -1.094 0.000 1.153 148 D CA -2.165 51.474 54.000 -0.601 0.000 0.861 148 D CB 2.280 42.854 40.800 -0.377 0.000 1.207 148 D HN 0.173 nan 8.370 nan 0.000 0.543 149 P HA -0.107 nan 4.420 nan 0.000 0.220 149 P C 0.953 177.563 177.300 -1.150 0.000 1.148 149 P CA 0.612 63.060 63.100 -1.088 0.000 0.803 149 P CB 0.495 32.019 31.700 -0.293 0.000 0.782 150 R N 0.219 120.040 120.500 -1.132 0.000 2.237 150 R HA -0.010 4.330 4.340 -0.000 0.000 0.219 150 R C 1.836 177.631 176.300 -0.842 0.000 1.080 150 R CA 1.156 56.393 56.100 -1.438 0.000 0.995 150 R CB -0.540 29.230 30.300 -0.882 0.000 0.875 150 R HN 0.248 nan 8.270 nan 0.000 0.462 151 V N -2.037 117.485 119.914 -0.653 0.000 3.483 151 V HA 0.276 4.396 4.120 -0.000 0.000 0.301 151 V C 0.239 176.081 176.094 -0.420 0.000 1.389 151 V CA -0.411 61.635 62.300 -0.425 0.000 1.101 151 V CB -0.081 31.556 31.823 -0.309 0.000 0.971 151 V HN -0.028 nan 8.190 nan 0.000 0.434 152 R N 1.946 122.080 120.500 -0.611 0.000 2.500 152 R HA 0.439 4.779 4.340 -0.000 0.000 0.275 152 R C -1.556 174.367 176.300 -0.629 0.000 1.051 152 R CA -2.496 53.237 56.100 -0.610 0.000 1.088 152 R CB 0.658 30.492 30.300 -0.777 0.000 1.063 152 R HN 0.134 nan 8.270 nan 0.000 0.511 153 P HA -0.173 nan 4.420 nan 0.000 0.215 153 P C 1.355 178.507 177.300 -0.247 0.000 1.153 153 P CA 1.531 64.407 63.100 -0.373 0.000 0.853 153 P CB -0.233 31.178 31.700 -0.482 0.000 0.788 154 W N -0.527 120.674 121.300 -0.165 0.000 2.363 154 W HA -0.187 4.473 4.660 -0.000 0.000 0.296 154 W C 2.166 178.772 176.519 0.144 0.000 1.212 154 W CA 0.470 57.844 57.345 0.049 0.000 1.260 154 W CB -2.101 27.445 29.460 0.144 0.000 1.131 154 W HN -0.007 nan 8.180 nan 0.000 0.530 155 Y N 2.490 122.389 120.300 -0.668 0.000 2.184 155 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 155 Y C 2.631 178.429 175.900 -0.169 0.000 1.129 155 Y CA 2.346 60.160 58.100 -0.477 0.000 1.144 155 Y CB -0.392 37.454 38.460 -1.024 0.000 0.995 155 Y HN -0.355 nan 8.280 nan 0.000 0.513 156 K N 0.358 120.760 120.400 0.004 0.000 2.103 156 K HA -0.116 4.203 4.320 -0.000 0.000 0.204 156 K C 1.526 178.099 176.600 -0.044 0.000 1.052 156 K CA 1.372 57.652 56.287 -0.012 0.000 0.945 156 K CB -0.545 31.922 32.500 -0.055 0.000 0.722 156 K HN 0.442 nan 8.250 nan 0.000 0.443 157 D N 0.904 121.295 120.400 -0.015 0.000 2.117 157 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 157 D C 1.785 178.101 176.300 0.027 0.000 0.987 157 D CA 1.346 55.359 54.000 0.021 0.000 0.829 157 D CB -0.064 40.779 40.800 0.073 0.000 0.961 157 D HN 0.139 nan 8.370 nan 0.000 0.460 158 A N 0.978 123.831 122.820 0.056 0.000 1.898 158 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 158 A C 2.091 179.662 177.584 -0.022 0.000 1.181 158 A CA 1.600 53.675 52.037 0.063 0.000 0.620 158 A CB -0.443 18.643 19.000 0.144 0.000 0.819 158 A HN 0.139 nan 8.150 nan 0.000 0.442 159 K N -0.425 119.889 120.400 -0.144 0.000 2.032 159 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 159 K C 1.706 178.132 176.600 -0.290 0.000 1.048 159 K CA 1.707 57.743 56.287 -0.417 0.000 0.927 159 K CB -0.210 31.910 32.500 -0.633 0.000 0.712 159 K HN 0.416 nan 8.250 nan 0.000 0.441 160 N N 0.493 119.091 118.700 -0.170 0.000 2.142 160 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 160 N C 1.598 177.061 175.510 -0.078 0.000 1.023 160 N CA 1.375 54.355 53.050 -0.118 0.000 0.852 160 N CB -0.313 38.130 38.487 -0.073 0.000 0.998 160 N HN 0.289 nan 8.380 nan 0.000 0.424 161 A N -0.037 122.754 122.820 -0.048 0.000 1.968 161 A HA 0.249 4.569 4.320 -0.000 0.000 0.217 161 A C 1.690 179.261 177.584 -0.022 0.000 1.169 161 A CA 1.485 53.509 52.037 -0.022 0.000 0.638 161 A CB -0.668 18.334 19.000 0.003 0.000 0.812 161 A HN 0.361 nan 8.150 nan 0.000 0.446 162 G N -0.734 108.048 108.800 -0.030 0.000 2.155 162 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.257 162 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.257 162 G C 0.151 175.065 174.900 0.023 0.000 0.983 162 G CA 1.255 46.351 45.100 -0.006 0.000 0.676 162 G HN 1.231 nan 8.290 nan 0.000 0.528 163 K N -1.637 118.779 120.400 0.026 0.000 2.571 163 K HA 0.698 5.018 4.320 -0.000 0.000 0.289 163 K C -0.237 176.387 176.600 0.040 0.000 1.028 163 K CA -1.232 55.072 56.287 0.029 0.000 0.895 163 K CB 1.054 33.563 32.500 0.014 0.000 1.534 163 K HN 0.518 nan 8.250 nan 0.000 0.421 164 L N 2.200 123.443 121.223 0.034 0.000 2.540 164 L HA 0.203 4.543 4.340 -0.000 0.000 0.276 164 L C -0.604 176.290 176.870 0.040 0.000 1.212 164 L CA -0.169 54.696 54.840 0.042 0.000 0.893 164 L CB 0.583 42.651 42.059 0.014 0.000 1.138 164 L HN 0.523 nan 8.230 nan 0.000 0.491 165 V N 3.095 123.053 119.914 0.072 0.000 3.114 165 V HA 0.570 4.689 4.120 -0.000 0.000 0.308 165 V C -0.479 175.685 176.094 0.116 0.000 1.168 165 V CA -0.910 61.435 62.300 0.074 0.000 1.015 165 V CB 1.956 33.833 31.823 0.090 0.000 1.050 165 V HN 0.639 nan 8.190 nan 0.000 0.433 166 I N 2.657 123.293 120.570 0.111 0.000 2.377 166 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 166 I C 0.905 177.184 176.117 0.270 0.000 0.987 166 I CA -0.391 61.030 61.300 0.203 0.000 1.185 166 I CB 2.246 40.353 38.000 0.179 0.000 1.341 166 I HN 1.013 nan 8.210 nan 0.000 0.455 167 T N 2.912 117.669 114.554 0.339 0.000 2.802 167 T HA 0.488 4.838 4.350 -0.000 0.000 0.305 167 T C 0.449 175.383 174.700 0.390 0.000 1.053 167 T CA -0.783 61.524 62.100 0.345 0.000 1.058 167 T CB 1.098 70.223 68.868 0.429 0.000 0.988 167 T HN 0.652 nan 8.240 nan 0.000 0.539 168 A N 2.216 125.235 122.820 0.332 0.000 2.386 168 A HA 0.528 4.848 4.320 -0.000 0.000 0.246 168 A C -2.216 175.572 177.584 0.341 0.000 1.089 168 A CA -1.480 50.745 52.037 0.314 0.000 0.790 168 A CB -1.002 18.141 19.000 0.239 0.000 1.042 168 A HN 0.745 nan 8.150 nan 0.000 0.497 169 P HA 0.346 nan 4.420 nan 0.000 0.268 169 P C -1.058 176.399 177.300 0.262 0.000 1.205 169 P CA 0.795 64.002 63.100 0.178 0.000 0.771 169 P CB 0.120 31.873 31.700 0.088 0.000 0.858 170 Y N 0.015 120.392 120.300 0.127 0.000 2.670 170 Y HA 0.764 5.314 4.550 -0.000 0.000 0.334 170 Y C -1.298 174.676 175.900 0.123 0.000 1.185 170 Y CA -2.031 56.143 58.100 0.124 0.000 1.053 170 Y CB 0.554 39.099 38.460 0.143 0.000 1.298 170 Y HN 0.399 nan 8.280 nan 0.000 0.459 171 A N 1.972 124.918 122.820 0.211 0.000 2.309 171 A HA 0.323 4.643 4.320 -0.000 0.000 0.290 171 A C -0.571 177.131 177.584 0.197 0.000 1.206 171 A CA -0.205 51.903 52.037 0.118 0.000 0.850 171 A CB -0.280 18.805 19.000 0.141 0.000 1.118 171 A HN 0.817 nan 8.150 nan 0.000 0.523 172 D N 2.421 122.861 120.400 0.067 0.000 2.488 172 D HA 0.098 4.738 4.640 -0.000 0.000 0.238 172 D C 1.208 177.668 176.300 0.266 0.000 1.138 172 D CA 0.852 54.976 54.000 0.207 0.000 0.873 172 D CB 0.751 41.648 40.800 0.162 0.000 1.183 172 D HN 0.382 nan 8.370 nan 0.000 0.458 173 S N 2.299 118.223 115.700 0.374 0.000 2.399 173 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 173 S C 1.685 176.259 174.600 -0.043 0.000 1.022 173 S CA 1.120 59.450 58.200 0.217 0.000 0.983 173 S CB -0.124 63.244 63.200 0.280 0.000 0.803 173 S HN 0.641 nan 8.310 nan 0.000 0.480 174 A N 1.141 123.882 122.820 -0.133 0.000 1.887 174 A HA 0.075 4.395 4.320 -0.000 0.000 0.212 174 A C 2.246 179.766 177.584 -0.106 0.000 1.198 174 A CA 1.269 53.104 52.037 -0.336 0.000 0.628 174 A CB -0.554 17.962 19.000 -0.805 0.000 0.847 174 A HN 0.564 nan 8.150 nan 0.000 0.449 175 S N -2.417 113.299 115.700 0.028 0.000 2.492 175 S HA 0.382 4.852 4.470 -0.000 0.000 0.218 175 S C 1.582 176.199 174.600 0.029 0.000 1.016 175 S CA 1.222 59.442 58.200 0.033 0.000 0.916 175 S CB 0.059 63.303 63.200 0.074 0.000 0.791 175 S HN 1.888 nan 8.310 nan 0.000 0.513 176 G N 1.421 110.250 108.800 0.050 0.000 2.179 176 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 176 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 176 G C -0.107 174.813 174.900 0.033 0.000 0.977 176 G CA 0.399 45.527 45.100 0.046 0.000 0.641 176 G HN 0.794 nan 8.290 nan 0.000 0.533 177 E N 0.903 121.120 120.200 0.027 0.000 2.414 177 E HA 0.298 4.647 4.350 -0.000 0.000 0.263 177 E C 0.620 177.205 176.600 -0.026 0.000 1.000 177 E CA -0.742 55.660 56.400 0.005 0.000 0.914 177 E CB 0.165 29.873 29.700 0.013 0.000 0.948 177 E HN 0.180 nan 8.360 nan 0.000 0.444 178 I N 6.127 126.679 120.570 -0.031 0.000 2.471 178 I HA 0.081 4.250 4.170 -0.000 0.000 0.286 178 I C 0.108 176.170 176.117 -0.091 0.000 1.079 178 I CA 0.137 61.402 61.300 -0.059 0.000 1.398 178 I CB -0.525 37.468 38.000 -0.011 0.000 1.403 178 I HN 0.411 nan 8.210 nan 0.000 0.530 179 L N 6.812 127.914 121.223 -0.202 0.000 2.389 179 L HA 0.921 5.261 4.340 -0.000 0.000 0.249 179 L C -0.367 176.405 176.870 -0.164 0.000 1.083 179 L CA -1.062 53.683 54.840 -0.158 0.000 0.876 179 L CB 1.108 43.078 42.059 -0.148 0.000 1.489 179 L HN 0.307 nan 8.230 nan 0.000 0.412 180 V N -2.979 116.946 119.914 0.019 0.000 3.046 180 V HA 0.961 5.081 4.120 -0.000 0.000 0.316 180 V C -0.330 175.925 176.094 0.268 0.000 1.104 180 V CA -0.422 61.994 62.300 0.193 0.000 1.006 180 V CB 1.662 33.665 31.823 0.300 0.000 1.058 180 V HN 0.866 nan 8.190 nan 0.000 0.440 181 S N 0.979 116.930 115.700 0.418 0.000 2.521 181 S HA 0.682 5.151 4.470 -0.000 0.000 0.295 181 S C -0.499 174.311 174.600 0.350 0.000 1.098 181 S CA -0.582 57.849 58.200 0.384 0.000 0.999 181 S CB 1.718 65.197 63.200 0.465 0.000 1.034 181 S HN 0.827 nan 8.310 nan 0.000 0.483 182 V N 2.415 122.497 119.914 0.281 0.000 2.555 182 V HA 0.611 4.731 4.120 -0.000 0.000 0.286 182 V C 0.381 176.651 176.094 0.293 0.000 1.044 182 V CA -0.141 62.297 62.300 0.228 0.000 1.026 182 V CB 0.575 32.465 31.823 0.112 0.000 0.981 182 V HN 0.990 nan 8.190 nan 0.000 0.480 183 A N 3.717 126.703 122.820 0.277 0.000 2.393 183 A HA 0.823 5.142 4.320 -0.000 0.000 0.306 183 A C -0.331 177.397 177.584 0.240 0.000 1.050 183 A CA -0.515 51.717 52.037 0.326 0.000 0.724 183 A CB 2.160 21.399 19.000 0.399 0.000 1.248 183 A HN 0.759 nan 8.150 nan 0.000 0.424 184 T N 3.125 117.823 114.554 0.240 0.000 2.912 184 T HA 0.751 5.101 4.350 -0.000 0.000 0.299 184 T C -3.148 171.637 174.700 0.142 0.000 1.052 184 T CA -1.795 60.400 62.100 0.158 0.000 0.996 184 T CB 1.907 70.852 68.868 0.128 0.000 1.070 184 T HN 0.441 nan 8.240 nan 0.000 0.465 185 P HA 0.457 nan 4.420 nan 0.000 0.276 185 P C -1.104 176.232 177.300 0.059 0.000 1.244 185 P CA -0.452 62.761 63.100 0.189 0.000 0.801 185 P CB 0.999 32.874 31.700 0.292 0.000 1.006 186 V N 2.321 122.215 119.914 -0.033 0.000 2.444 186 V HA 0.374 4.494 4.120 -0.000 0.000 0.294 186 V C 0.348 176.393 176.094 -0.082 0.000 1.022 186 V CA -0.490 61.742 62.300 -0.113 0.000 0.850 186 V CB 1.386 33.059 31.823 -0.250 0.000 0.992 186 V HN 0.490 nan 8.190 nan 0.000 0.426 187 K N 2.482 122.870 120.400 -0.020 0.000 2.203 187 K HA 0.343 4.663 4.320 -0.000 0.000 0.251 187 K C -0.325 176.277 176.600 0.004 0.000 0.944 187 K CA -0.727 55.573 56.287 0.020 0.000 0.829 187 K CB 1.351 33.878 32.500 0.045 0.000 1.125 187 K HN 0.812 nan 8.250 nan 0.000 0.430 188 D N 1.316 121.726 120.400 0.017 0.000 2.417 188 D HA -0.056 4.584 4.640 -0.000 0.000 0.250 188 D C 0.739 177.046 176.300 0.013 0.000 1.166 188 D CA 0.253 54.262 54.000 0.015 0.000 0.881 188 D CB 1.088 41.901 40.800 0.022 0.000 1.164 188 D HN 0.655 nan 8.370 nan 0.000 0.467 189 S N 3.185 118.888 115.700 0.005 0.000 2.419 189 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 189 S C 1.761 176.365 174.600 0.007 0.000 1.016 189 S CA 0.851 59.053 58.200 0.002 0.000 0.974 189 S CB 0.026 63.224 63.200 -0.004 0.000 0.786 189 S HN 0.528 nan 8.310 nan 0.000 0.492 190 A N 1.939 124.764 122.820 0.009 0.000 1.887 190 A HA 0.119 4.439 4.320 -0.000 0.000 0.212 190 A C 2.481 180.073 177.584 0.014 0.000 1.198 190 A CA 1.522 53.565 52.037 0.010 0.000 0.628 190 A CB -1.069 17.936 19.000 0.010 0.000 0.847 190 A HN 0.699 nan 8.150 nan 0.000 0.449 191 T N -5.180 109.385 114.554 0.018 0.000 3.037 191 T HA 0.404 4.754 4.350 -0.000 0.000 0.251 191 T C 1.463 176.181 174.700 0.029 0.000 1.079 191 T CA 1.194 63.308 62.100 0.023 0.000 1.067 191 T CB 0.288 69.171 68.868 0.025 0.000 0.948 191 T HN 1.706 nan 8.240 nan 0.000 0.496 192 G N 1.334 110.154 108.800 0.033 0.000 2.184 192 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 192 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 192 G C -0.079 174.862 174.900 0.068 0.000 0.975 192 G CA 0.298 45.424 45.100 0.044 0.000 0.642 192 G HN 0.914 nan 8.290 nan 0.000 0.536 193 Q N -0.274 119.566 119.800 0.067 0.000 2.300 193 Q HA 0.364 4.704 4.340 -0.000 0.000 0.280 193 Q C 0.120 176.198 176.000 0.131 0.000 1.033 193 Q CA -0.765 55.095 55.803 0.096 0.000 0.903 193 Q CB 0.170 28.950 28.738 0.069 0.000 1.195 193 Q HN 0.416 nan 8.270 nan 0.000 0.386 194 F N 5.192 125.157 119.950 0.026 0.000 2.578 194 F HA 0.032 4.559 4.527 -0.000 0.000 0.381 194 F C -0.092 175.744 175.800 0.059 0.000 1.069 194 F CA 0.316 58.334 58.000 0.031 0.000 1.231 194 F CB 0.423 39.432 39.000 0.014 0.000 1.086 194 F HN 0.645 nan 8.300 nan 0.000 0.564 195 L N 5.101 125.998 121.223 -0.543 0.000 2.515 195 L HA 0.454 4.794 4.340 -0.000 0.000 0.223 195 L C 1.107 177.662 176.870 -0.526 0.000 1.079 195 L CA 0.425 55.048 54.840 -0.362 0.000 0.857 195 L CB -0.393 41.625 42.059 -0.068 0.000 1.050 195 L HN 0.895 nan 8.230 nan 0.000 0.476 196 G N -1.084 107.040 108.800 -1.127 0.000 2.356 196 G HA2 0.208 4.168 3.960 -0.000 0.000 0.288 196 G HA3 0.208 4.168 3.960 -0.000 0.000 0.288 196 G C -1.518 173.182 174.900 -0.332 0.000 1.302 196 G CA -0.537 44.238 45.100 -0.542 0.000 0.887 196 G HN -0.144 nan 8.290 nan 0.000 0.521 197 S N -1.035 114.709 115.700 0.074 0.000 2.599 197 S HA 0.800 5.270 4.470 -0.000 0.000 0.287 197 S C -0.620 174.317 174.600 0.562 0.000 1.105 197 S CA -0.560 57.772 58.200 0.219 0.000 0.899 197 S CB 1.673 64.895 63.200 0.038 0.000 1.100 197 S HN 0.670 nan 8.310 nan 0.000 0.482 198 I N 2.530 123.277 120.570 0.295 0.000 2.474 198 I HA 0.541 4.711 4.170 -0.000 0.000 0.294 198 I C -0.898 175.176 176.117 -0.073 0.000 1.005 198 I CA -0.846 60.450 61.300 -0.007 0.000 1.113 198 I CB 1.277 39.080 38.000 -0.329 0.000 1.289 198 I HN 0.656 nan 8.210 nan 0.000 0.436 199 F N 4.141 123.737 119.950 -0.589 0.000 2.492 199 F HA 0.716 5.242 4.527 -0.001 0.000 0.327 199 F C -1.545 173.753 175.800 -0.837 0.000 1.079 199 F CA -1.077 56.560 58.000 -0.605 0.000 0.967 199 F CB 0.851 39.215 39.000 -1.061 0.000 1.169 199 F HN 0.215 nan 8.300 nan 0.000 0.472 200 Y N 1.483 121.576 120.300 -0.346 0.000 2.402 200 Y HA 0.301 4.851 4.550 -0.000 0.000 0.325 200 Y C -0.805 174.933 175.900 -0.269 0.000 1.009 200 Y CA -1.126 56.535 58.100 -0.732 0.000 1.278 200 Y CB 0.860 38.421 38.460 -1.497 0.000 1.105 200 Y HN 0.567 nan 8.280 nan 0.000 0.476 201 D N 2.442 122.906 120.400 0.107 0.000 2.350 201 D HA 0.288 4.927 4.640 -0.000 0.000 0.249 201 D C -0.559 175.946 176.300 0.343 0.000 1.119 201 D CA 0.127 54.263 54.000 0.227 0.000 0.886 201 D CB 1.965 42.854 40.800 0.147 0.000 1.195 201 D HN 0.166 nan 8.370 nan 0.000 0.437 202 V N 2.424 122.513 119.914 0.290 0.000 2.384 202 V HA 0.190 4.310 4.120 -0.000 0.000 0.287 202 V C 0.111 176.296 176.094 0.152 0.000 1.020 202 V CA -0.862 61.605 62.300 0.278 0.000 0.850 202 V CB 1.500 33.500 31.823 0.294 0.000 0.987 202 V HN 0.598 nan 8.190 nan 0.000 0.436 203 S N 5.649 121.417 115.700 0.112 0.000 2.488 203 S HA 0.345 4.815 4.470 -0.000 0.000 0.278 203 S C 0.953 175.585 174.600 0.054 0.000 1.259 203 S CA -0.576 57.662 58.200 0.063 0.000 1.061 203 S CB 0.614 63.840 63.200 0.044 0.000 0.910 203 S HN 0.565 nan 8.310 nan 0.000 0.491 204 L N 2.191 123.437 121.223 0.039 0.000 2.156 204 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 204 L C 2.790 179.675 176.870 0.026 0.000 1.095 204 L CA 1.103 55.962 54.840 0.032 0.000 0.770 204 L CB -0.852 41.218 42.059 0.020 0.000 0.914 204 L HN 0.859 nan 8.230 nan 0.000 0.439 205 A N -0.127 122.703 122.820 0.017 0.000 1.877 205 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 205 A C 2.337 179.925 177.584 0.007 0.000 1.186 205 A CA 1.655 53.696 52.037 0.007 0.000 0.620 205 A CB -0.454 18.546 19.000 0.000 0.000 0.822 205 A HN 0.369 nan 8.150 nan 0.000 0.443 206 E N -0.422 119.785 120.200 0.011 0.000 2.106 206 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 206 E C 1.937 178.544 176.600 0.011 0.000 0.984 206 E CA 1.290 57.694 56.400 0.006 0.000 0.806 206 E CB -0.179 29.523 29.700 0.004 0.000 0.750 206 E HN 0.435 nan 8.360 nan 0.000 0.458 207 L N 0.988 122.227 121.223 0.026 0.000 2.017 207 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 207 L C 2.344 179.232 176.870 0.029 0.000 1.073 207 L CA 2.242 57.105 54.840 0.038 0.000 0.745 207 L CB -0.886 41.211 42.059 0.063 0.000 0.894 207 L HN 0.085 nan 8.230 nan 0.000 0.432 208 A N -0.943 121.891 122.820 0.023 0.000 1.902 208 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 208 A C 2.340 179.924 177.584 0.000 0.000 1.181 208 A CA 1.840 53.885 52.037 0.013 0.000 0.623 208 A CB -0.786 18.217 19.000 0.004 0.000 0.818 208 A HN 0.611 nan 8.150 nan 0.000 0.443 209 E N -0.292 119.906 120.200 -0.004 0.000 2.051 209 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 209 E C 2.028 178.624 176.600 -0.006 0.000 0.991 209 E CA 1.218 57.612 56.400 -0.010 0.000 0.799 209 E CB -0.214 29.479 29.700 -0.011 0.000 0.748 209 E HN 0.610 nan 8.360 nan 0.000 0.449 210 L N 0.805 122.026 121.223 -0.002 0.000 1.989 210 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 210 L C 2.728 179.596 176.870 -0.002 0.000 1.071 210 L CA 1.769 56.607 54.840 -0.003 0.000 0.749 210 L CB -0.314 41.745 42.059 -0.000 0.000 0.890 210 L HN 0.213 nan 8.230 nan 0.000 0.431 211 V N -3.276 116.642 119.914 0.007 0.000 2.913 211 V HA -0.142 3.978 4.120 -0.000 0.000 0.260 211 V C 1.580 177.672 176.094 -0.003 0.000 1.098 211 V CA 1.703 64.007 62.300 0.006 0.000 1.121 211 V CB -0.881 30.953 31.823 0.018 0.000 0.714 211 V HN 0.477 nan 8.190 nan 0.000 0.487 212 N N 0.671 119.370 118.700 -0.001 0.000 2.314 212 N HA 0.085 4.825 4.740 -0.000 0.000 0.200 212 N C 1.153 176.656 175.510 -0.011 0.000 1.135 212 N CA 0.330 53.380 53.050 -0.000 0.000 0.835 212 N CB 0.251 38.742 38.487 0.007 0.000 0.989 212 N HN 0.688 nan 8.380 nan 0.000 0.478 213 E N 0.148 120.338 120.200 -0.017 0.000 2.511 213 E HA 0.009 4.358 4.350 -0.000 0.000 0.196 213 E C 0.491 177.071 176.600 -0.033 0.000 1.066 213 E CA -0.058 56.329 56.400 -0.022 0.000 0.871 213 E CB 0.662 30.350 29.700 -0.020 0.000 0.863 213 E HN -0.003 nan 8.360 nan 0.000 0.520 214 V N 1.785 121.673 119.914 -0.042 0.000 3.003 214 V HA 0.028 4.148 4.120 -0.000 0.000 0.305 214 V C -0.029 176.012 176.094 -0.089 0.000 1.078 214 V CA -0.519 61.742 62.300 -0.065 0.000 1.083 214 V CB 1.076 32.856 31.823 -0.071 0.000 1.039 214 V HN -0.016 nan 8.190 nan 0.000 0.481 215 K N 6.384 126.711 120.400 -0.122 0.000 2.349 215 K HA 0.321 4.640 4.320 -0.000 0.000 0.288 215 K C -0.605 175.809 176.600 -0.310 0.000 1.058 215 K CA 0.195 56.381 56.287 -0.168 0.000 0.953 215 K CB 0.696 33.103 32.500 -0.154 0.000 0.997 215 K HN 0.560 nan 8.250 nan 0.000 0.477 216 L N 3.988 125.040 121.223 -0.284 0.000 3.083 216 L HA 0.227 4.567 4.340 -0.000 0.000 0.286 216 L C -0.574 176.157 176.870 -0.232 0.000 1.307 216 L CA -0.435 54.186 54.840 -0.366 0.000 0.897 216 L CB -0.283 41.695 42.059 -0.135 0.000 1.306 216 L HN 0.508 nan 8.230 nan 0.000 0.569 217 F N -1.011 118.948 119.950 0.015 0.000 3.100 217 F HA -0.331 4.195 4.527 -0.003 0.000 0.284 217 F C 0.951 176.767 175.800 0.026 0.000 0.875 217 F CA 0.925 58.936 58.000 0.017 0.000 1.039 217 F CB -2.512 36.498 39.000 0.016 0.000 1.111 217 F HN 0.445 nan 8.300 nan 0.000 0.575 218 D N -1.824 118.646 120.400 0.117 0.000 3.067 218 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 218 D C 0.471 176.837 176.300 0.110 0.000 1.162 218 D CA 1.565 55.620 54.000 0.092 0.000 0.960 218 D CB -1.063 39.786 40.800 0.081 0.000 1.129 218 D HN 0.944 nan 8.370 nan 0.000 0.408 219 A N -0.295 122.613 122.820 0.146 0.000 2.768 219 A HA 0.690 5.010 4.320 -0.000 0.000 0.298 219 A C 0.358 178.057 177.584 0.192 0.000 1.159 219 A CA 0.326 52.460 52.037 0.162 0.000 0.783 219 A CB 0.940 20.031 19.000 0.151 0.000 1.333 219 A HN 0.733 nan 8.150 nan 0.000 0.412 220 G N 0.543 109.455 108.800 0.186 0.000 2.328 220 G HA2 0.611 4.571 3.960 -0.000 0.000 0.299 220 G HA3 0.611 4.571 3.960 -0.000 0.000 0.299 220 G C -1.306 173.700 174.900 0.177 0.000 1.435 220 G CA 0.165 45.360 45.100 0.159 0.000 0.865 220 G HN 1.963 nan 8.290 nan 0.000 0.601 221 Y N -2.347 117.962 120.300 0.015 0.000 2.670 221 Y HA 0.822 5.372 4.550 -0.000 0.000 0.334 221 Y C -1.007 174.888 175.900 -0.009 0.000 1.185 221 Y CA -1.628 56.453 58.100 -0.032 0.000 1.053 221 Y CB 1.270 39.672 38.460 -0.097 0.000 1.298 221 Y HN 0.624 nan 8.280 nan 0.000 0.459 222 V N 3.237 123.250 119.914 0.165 0.000 2.513 222 V HA 0.623 4.743 4.120 -0.000 0.000 0.299 222 V C -0.655 175.569 176.094 0.216 0.000 1.035 222 V CA -0.693 61.642 62.300 0.058 0.000 0.889 222 V CB 1.070 32.887 31.823 -0.010 0.000 0.988 222 V HN 0.779 nan 8.190 nan 0.000 0.440 223 F N 3.142 123.104 119.950 0.020 0.000 2.640 223 F HA 0.877 5.404 4.527 -0.000 0.000 0.324 223 F C -0.961 174.906 175.800 0.112 0.000 1.077 223 F CA -1.333 56.698 58.000 0.052 0.000 0.965 223 F CB 1.625 40.680 39.000 0.091 0.000 1.351 223 F HN 0.240 nan 8.300 nan 0.000 0.487 224 I N 2.712 123.405 120.570 0.205 0.000 2.545 224 I HA 0.669 4.839 4.170 -0.000 0.000 0.292 224 I C -0.906 175.337 176.117 0.210 0.000 1.040 224 I CA -1.300 60.059 61.300 0.097 0.000 1.068 224 I CB 2.152 40.157 38.000 0.008 0.000 1.251 224 I HN 0.735 nan 8.210 nan 0.000 0.424 225 V N 0.990 121.033 119.914 0.215 0.000 3.078 225 V HA 0.613 4.732 4.120 -0.000 0.000 0.311 225 V C -0.029 176.144 176.094 0.133 0.000 1.138 225 V CA -0.683 61.750 62.300 0.222 0.000 1.007 225 V CB 1.560 33.627 31.823 0.407 0.000 1.045 225 V HN 0.704 nan 8.190 nan 0.000 0.432 226 S N 1.698 117.449 115.700 0.084 0.000 2.589 226 S HA 0.117 4.587 4.470 -0.000 0.000 0.265 226 S C 1.360 176.124 174.600 0.273 0.000 1.342 226 S CA 0.270 58.592 58.200 0.203 0.000 1.005 226 S CB 0.687 63.983 63.200 0.160 0.000 0.909 226 S HN 1.086 nan 8.310 nan 0.000 0.555 227 E N 1.880 122.280 120.200 0.332 0.000 2.267 227 E HA -0.241 4.108 4.350 -0.000 0.000 0.197 227 E C 0.639 177.289 176.600 0.084 0.000 0.998 227 E CA 1.569 58.130 56.400 0.269 0.000 0.830 227 E CB -0.388 29.487 29.700 0.291 0.000 0.751 227 E HN 0.771 nan 8.360 nan 0.000 0.491 228 D N -0.289 120.165 120.400 0.090 0.000 2.328 228 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 228 D C 1.259 177.569 176.300 0.017 0.000 1.072 228 D CA 0.602 54.626 54.000 0.039 0.000 0.850 228 D CB 0.058 40.892 40.800 0.056 0.000 0.922 228 D HN 0.320 nan 8.370 nan 0.000 0.516 229 G N 0.016 108.833 108.800 0.028 0.000 2.176 229 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.253 229 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.253 229 G C 0.359 175.305 174.900 0.078 0.000 0.979 229 G CA 0.317 45.438 45.100 0.035 0.000 0.641 229 G HN 0.434 nan 8.290 nan 0.000 0.530 230 T N 2.437 117.043 114.554 0.087 0.000 2.853 230 T HA 0.430 4.780 4.350 -0.000 0.000 0.298 230 T C 0.818 175.595 174.700 0.128 0.000 0.978 230 T CA 0.809 62.967 62.100 0.096 0.000 1.152 230 T CB 0.948 69.868 68.868 0.086 0.000 0.914 230 T HN 0.279 nan 8.240 nan 0.000 0.539 231 T N 5.453 120.116 114.554 0.181 0.000 2.784 231 T HA 0.082 4.431 4.350 -0.000 0.000 0.291 231 T C 1.495 176.261 174.700 0.112 0.000 0.942 231 T CA -0.562 61.690 62.100 0.253 0.000 1.161 231 T CB 0.163 69.251 68.868 0.367 0.000 0.885 231 T HN 0.370 nan 8.240 nan 0.000 0.534 232 I N 1.692 122.269 120.570 0.011 0.000 2.339 232 I HA 0.218 4.387 4.170 -0.000 0.000 0.245 232 I C 1.329 177.419 176.117 -0.046 0.000 1.096 232 I CA 0.631 61.830 61.300 -0.168 0.000 1.408 232 I CB -0.838 36.807 38.000 -0.593 0.000 1.092 232 I HN 0.610 nan 8.210 nan 0.000 0.423 233 A N 0.056 122.907 122.820 0.051 0.000 2.465 233 A HA 0.576 4.896 4.320 -0.000 0.000 0.292 233 A C -0.992 176.700 177.584 0.180 0.000 1.041 233 A CA -0.414 51.675 52.037 0.087 0.000 0.718 233 A CB 1.400 20.423 19.000 0.038 0.000 1.266 233 A HN 0.351 nan 8.150 nan 0.000 0.403 234 H N 3.075 122.163 119.070 0.030 0.000 2.768 234 H HA 0.425 4.981 4.556 0.000 0.000 0.371 234 H C -2.347 172.925 175.328 -0.093 0.000 1.151 234 H CA -1.613 54.404 56.048 -0.052 0.000 1.165 234 H CB 2.781 32.437 29.762 -0.176 0.000 1.722 234 H HN 0.319 nan 8.280 nan 0.000 0.543 235 P HA -0.117 nan 4.420 nan 0.000 0.217 235 P C -0.423 176.862 177.300 -0.025 0.000 1.148 235 P CA 1.489 64.481 63.100 -0.179 0.000 0.828 235 P CB 0.269 31.748 31.700 -0.370 0.000 0.783 236 K N 0.138 120.663 120.400 0.209 0.000 2.263 236 K HA 0.122 4.442 4.320 -0.000 0.000 0.282 236 K C 1.088 177.659 176.600 -0.049 0.000 1.089 236 K CA -0.260 56.045 56.287 0.031 0.000 0.907 236 K CB 0.688 33.151 32.500 -0.061 0.000 1.148 236 K HN -0.111 nan 8.250 nan 0.000 0.470 237 K N 3.012 123.361 120.400 -0.085 0.000 2.160 237 K HA -0.239 4.080 4.320 -0.000 0.000 0.206 237 K C 1.483 177.997 176.600 -0.145 0.000 1.047 237 K CA 1.848 58.089 56.287 -0.076 0.000 0.930 237 K CB 0.222 32.683 32.500 -0.066 0.000 0.720 237 K HN 0.660 nan 8.250 nan 0.000 0.450 238 E N -0.497 119.518 120.200 -0.308 0.000 2.267 238 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 238 E C 1.293 177.668 176.600 -0.375 0.000 0.998 238 E CA 1.201 57.363 56.400 -0.397 0.000 0.830 238 E CB -0.405 28.946 29.700 -0.581 0.000 0.751 238 E HN 0.433 nan 8.360 nan 0.000 0.491 239 F N 1.342 121.217 119.950 -0.126 0.000 2.743 239 F HA 0.123 4.649 4.527 -0.001 0.000 0.297 239 F C 0.625 176.424 175.800 -0.002 0.000 1.131 239 F CA -0.726 57.214 58.000 -0.099 0.000 1.426 239 F CB 0.010 38.818 39.000 -0.320 0.000 1.116 239 F HN -0.163 nan 8.300 nan 0.000 0.583 240 N N 0.967 119.743 118.700 0.127 0.000 2.454 240 N HA 0.151 4.891 4.740 -0.000 0.000 0.260 240 N C 1.207 176.774 175.510 0.095 0.000 1.218 240 N CA 1.174 54.289 53.050 0.109 0.000 0.904 240 N CB 0.813 39.333 38.487 0.055 0.000 1.065 240 N HN 0.377 nan 8.380 nan 0.000 0.462 241 G N 0.766 109.627 108.800 0.102 0.000 2.179 241 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 241 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 241 G C 0.086 175.051 174.900 0.108 0.000 0.977 241 G CA 0.289 45.446 45.100 0.094 0.000 0.641 241 G HN 0.486 nan 8.290 nan 0.000 0.533 242 K N 1.098 121.584 120.400 0.143 0.000 2.095 242 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 242 K C -2.014 174.658 176.600 0.120 0.000 0.977 242 K CA -1.995 54.376 56.287 0.140 0.000 0.900 242 K CB 1.600 34.222 32.500 0.204 0.000 1.060 242 K HN 0.137 nan 8.250 nan 0.000 0.449 246 E N 1.236 121.229 120.200 -0.346 0.000 2.153 246 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 246 E C 1.399 177.782 176.600 -0.362 0.000 0.988 246 E CA 1.895 58.166 56.400 -0.214 0.000 0.811 246 E CB -0.275 29.427 29.700 0.002 0.000 0.746 246 E HN 0.916 nan 8.360 nan 0.000 0.466 247 F N -2.374 117.184 119.950 -0.653 0.000 2.727 247 F HA 0.263 4.790 4.527 -0.000 0.000 0.302 247 F C 1.655 177.233 175.800 -0.370 0.000 1.107 247 F CA -0.316 57.273 58.000 -0.687 0.000 1.277 247 F CB 0.039 38.330 39.000 -1.183 0.000 1.079 247 F HN -0.150 nan 8.300 nan 0.000 0.594 248 L N 1.145 121.989 121.223 -0.630 0.000 2.470 248 L HA 0.526 4.865 4.340 -0.000 0.000 0.219 248 L C 1.820 178.574 176.870 -0.195 0.000 1.071 248 L CA 1.347 55.971 54.840 -0.360 0.000 0.850 248 L CB -0.290 41.507 42.059 -0.437 0.000 1.040 248 L HN 0.426 nan 8.230 nan 0.000 0.475 249 G N 0.249 108.923 108.800 -0.210 0.000 2.168 249 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 249 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 249 G C 0.184 175.042 174.900 -0.071 0.000 0.997 249 G CA 0.603 45.636 45.100 -0.111 0.000 0.708 249 G HN 0.440 nan 8.290 nan 0.000 0.520 250 E N -0.779 119.369 120.200 -0.087 0.000 2.266 250 E HA 0.553 4.902 4.350 -0.000 0.000 0.268 250 E C 0.799 177.351 176.600 -0.081 0.000 0.879 250 E CA -0.163 56.215 56.400 -0.036 0.000 0.762 250 E CB 1.692 31.426 29.700 0.057 0.000 1.199 250 E HN 0.349 nan 8.360 nan 0.000 0.422 251 S N 1.911 117.569 115.700 -0.069 0.000 2.506 251 S HA 0.133 4.603 4.470 -0.000 0.000 0.219 251 S C 0.432 174.982 174.600 -0.083 0.000 1.031 251 S CA -0.093 58.058 58.200 -0.082 0.000 0.911 251 S CB 0.378 63.539 63.200 -0.066 0.000 0.812 251 S HN 0.203 nan 8.310 nan 0.000 0.497 252 K N 1.520 121.867 120.400 -0.089 0.000 2.164 252 K HA 0.476 4.796 4.320 -0.000 0.000 0.258 252 K C -0.710 175.770 176.600 -0.201 0.000 0.951 252 K CA -0.633 55.576 56.287 -0.131 0.000 0.844 252 K CB 1.796 34.230 32.500 -0.109 0.000 1.099 252 K HN 0.282 nan 8.250 nan 0.000 0.435 253 I N 2.209 122.570 120.570 -0.349 0.000 2.517 253 I HA -0.059 4.111 4.170 -0.000 0.000 0.285 253 I C 0.393 176.244 176.117 -0.443 0.000 1.106 253 I CA 0.077 60.986 61.300 -0.652 0.000 1.402 253 I CB -0.011 37.395 38.000 -0.991 0.000 1.399 253 I HN 0.482 nan 8.210 nan 0.000 0.535 254 N N 5.506 124.022 118.700 -0.307 0.000 2.511 254 N HA 0.237 4.977 4.740 -0.000 0.000 0.249 254 N C 0.875 176.406 175.510 0.035 0.000 0.971 254 N CA -0.603 52.328 53.050 -0.197 0.000 0.938 254 N CB 1.277 39.526 38.487 -0.397 0.000 1.131 254 N HN 0.457 nan 8.380 nan 0.000 0.505 255 V N -0.244 119.668 119.914 -0.004 0.000 2.358 255 V HA -0.036 4.084 4.120 -0.000 0.000 0.246 255 V C 0.411 176.667 176.094 0.270 0.000 1.047 255 V CA 1.094 63.497 62.300 0.173 0.000 1.035 255 V CB -0.545 31.344 31.823 0.109 0.000 0.658 255 V HN 0.501 nan 8.190 nan 0.000 0.452 256 D N 1.835 122.341 120.400 0.177 0.000 2.414 256 D HA 0.203 4.843 4.640 -0.000 0.000 0.242 256 D C 0.491 176.970 176.300 0.298 0.000 1.129 256 D CA 0.475 54.583 54.000 0.180 0.000 0.885 256 D CB 0.806 41.670 40.800 0.106 0.000 1.198 256 D HN 0.368 nan 8.370 nan 0.000 0.437 257 T N 3.311 117.997 114.554 0.220 0.000 2.933 257 T HA 0.140 4.489 4.350 -0.000 0.000 0.306 257 T C 0.293 175.154 174.700 0.267 0.000 1.045 257 T CA 0.258 62.475 62.100 0.195 0.000 1.143 257 T CB -0.026 68.904 68.868 0.104 0.000 1.003 257 T HN 0.463 nan 8.240 nan 0.000 0.540 258 H N 0.830 119.951 119.070 0.085 0.000 3.014 258 H HA 0.379 4.935 4.556 -0.000 0.000 0.337 258 H C -1.195 174.183 175.328 0.083 0.000 1.320 258 H CA -1.077 55.020 56.048 0.081 0.000 1.128 258 H CB 1.166 30.978 29.762 0.082 0.000 1.862 258 H HN 0.536 nan 8.280 nan 0.000 0.536 259 Q N 1.461 121.324 119.800 0.105 0.000 2.267 259 Q HA 0.510 4.849 4.340 -0.000 0.000 0.255 259 Q C -1.191 174.850 176.000 0.068 0.000 0.923 259 Q CA -0.719 55.113 55.803 0.049 0.000 0.925 259 Q CB 1.103 29.879 28.738 0.063 0.000 1.195 259 Q HN 0.429 nan 8.270 nan 0.000 0.417 260 V N 5.412 125.352 119.914 0.043 0.000 2.588 260 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 260 V C -0.453 175.726 176.094 0.142 0.000 1.042 260 V CA -0.889 61.459 62.300 0.081 0.000 0.877 260 V CB 1.781 33.620 31.823 0.027 0.000 0.996 260 V HN 0.715 nan 8.190 nan 0.000 0.425 261 I N 5.712 126.352 120.570 0.118 0.000 2.325 261 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 261 I C -0.294 175.909 176.117 0.143 0.000 1.019 261 I CA -0.323 61.061 61.300 0.141 0.000 1.302 261 I CB 1.133 39.180 38.000 0.078 0.000 1.401 261 I HN 0.442 nan 8.210 nan 0.000 0.485 262 I N 5.896 126.612 120.570 0.242 0.000 2.410 262 I HA 0.295 4.464 4.170 -0.000 0.000 0.286 262 I C 0.164 176.401 176.117 0.199 0.000 1.009 262 I CA -0.329 61.060 61.300 0.148 0.000 1.111 262 I CB 0.858 38.840 38.000 -0.030 0.000 1.262 262 I HN 0.553 nan 8.210 nan 0.000 0.443 263 N N 4.854 123.622 118.700 0.113 0.000 2.714 263 N HA -0.206 4.534 4.740 -0.000 0.000 0.253 263 N C 0.985 176.549 175.510 0.090 0.000 1.024 263 N CA 0.716 53.824 53.050 0.095 0.000 0.726 263 N CB -0.744 37.802 38.487 0.098 0.000 0.908 263 N HN 1.203 nan 8.380 nan 0.000 0.542 264 G N -1.275 107.569 108.800 0.074 0.000 2.184 264 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.264 264 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.264 264 G C 0.002 174.921 174.900 0.032 0.000 0.975 264 G CA 0.847 45.974 45.100 0.045 0.000 0.642 264 G HN 0.451 nan 8.290 nan 0.000 0.536 265 K N 1.223 121.663 120.400 0.066 0.000 2.221 265 K HA 0.470 4.790 4.320 -0.000 0.000 0.258 265 K C -2.687 173.873 176.600 -0.066 0.000 0.944 265 K CA -1.886 54.380 56.287 -0.034 0.000 0.823 265 K CB 2.970 35.426 32.500 -0.074 0.000 1.113 265 K HN 0.059 nan 8.250 nan 0.000 0.431 266 P HA 0.199 nan 4.420 nan 0.000 0.285 266 P C -1.415 175.678 177.300 -0.345 0.000 1.259 266 P CA -0.180 62.832 63.100 -0.147 0.000 0.794 266 P CB 0.499 32.112 31.700 -0.145 0.000 0.940 267 Y N 0.385 120.672 120.300 -0.022 0.000 2.477 267 Y HA 0.542 5.091 4.550 -0.000 0.000 0.347 267 Y C 0.379 176.252 175.900 -0.045 0.000 0.981 267 Y CA -1.146 56.941 58.100 -0.022 0.000 1.033 267 Y CB 1.926 40.370 38.460 -0.027 0.000 1.245 267 Y HN 0.397 nan 8.280 nan 0.000 0.455 268 A N 2.350 125.235 122.820 0.109 0.000 2.320 268 A HA 0.700 5.020 4.320 -0.000 0.000 0.287 268 A C -1.007 176.550 177.584 -0.044 0.000 1.181 268 A CA -0.443 51.611 52.037 0.028 0.000 0.831 268 A CB 0.155 19.193 19.000 0.064 0.000 1.102 268 A HN 0.516 nan 8.150 nan 0.000 0.513 269 V N 2.017 121.811 119.914 -0.198 0.000 2.540 269 V HA 0.754 4.874 4.120 -0.000 0.000 0.302 269 V C 0.133 176.063 176.094 -0.274 0.000 1.035 269 V CA -0.290 61.836 62.300 -0.290 0.000 0.873 269 V CB 1.816 33.425 31.823 -0.357 0.000 0.992 269 V HN 0.987 nan 8.190 nan 0.000 0.428 270 S N 3.374 118.918 115.700 -0.261 0.000 2.556 270 S HA 0.861 5.331 4.470 -0.000 0.000 0.271 270 S C -1.650 172.777 174.600 -0.288 0.000 1.135 270 S CA -0.349 57.798 58.200 -0.088 0.000 0.858 270 S CB 1.307 64.501 63.200 -0.010 0.000 1.114 270 S HN 0.393 nan 8.310 nan 0.000 0.468 271 F N 1.140 121.134 119.950 0.073 0.000 2.593 271 F HA 0.780 5.307 4.527 0.000 0.000 0.320 271 F C 0.418 176.298 175.800 0.133 0.000 1.060 271 F CA -0.603 57.439 58.000 0.070 0.000 0.940 271 F CB 2.306 41.345 39.000 0.065 0.000 1.268 271 F HN 0.484 nan 8.300 nan 0.000 0.475 272 S N 0.684 116.617 115.700 0.389 0.000 2.536 272 S HA 0.308 4.777 4.470 -0.000 0.000 0.271 272 S C -1.752 172.989 174.600 0.235 0.000 1.134 272 S CA -1.043 57.330 58.200 0.287 0.000 0.897 272 S CB 0.890 64.167 63.200 0.129 0.000 1.094 272 S HN 0.689 nan 8.310 nan 0.000 0.473 273 D N 2.392 122.818 120.400 0.044 0.000 2.399 273 D HA 0.165 4.805 4.640 -0.000 0.000 0.241 273 D C -0.191 176.008 176.300 -0.169 0.000 1.133 273 D CA -0.119 53.661 54.000 -0.367 0.000 0.890 273 D CB 0.663 41.256 40.800 -0.345 0.000 1.201 273 D HN 0.184 nan 8.370 nan 0.000 0.432 274 V N 1.897 121.699 119.914 -0.186 0.000 2.370 274 V HA 0.100 4.220 4.120 -0.000 0.000 0.283 274 V C 0.614 176.641 176.094 -0.112 0.000 1.023 274 V CA -0.859 61.402 62.300 -0.064 0.000 0.857 274 V CB 1.129 32.989 31.823 0.060 0.000 0.985 274 V HN 0.547 nan 8.190 nan 0.000 0.443 275 E N 2.800 122.947 120.200 -0.087 0.000 2.344 275 E HA 0.364 4.714 4.350 -0.000 0.000 0.270 275 E C 1.119 177.646 176.600 -0.121 0.000 1.021 275 E CA 1.201 57.543 56.400 -0.096 0.000 0.887 275 E CB 1.201 30.862 29.700 -0.066 0.000 0.997 275 E HN 1.018 nan 8.360 nan 0.000 0.429 276 G N 3.862 112.577 108.800 -0.143 0.000 2.213 276 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.226 276 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.226 276 G C 0.196 174.932 174.900 -0.274 0.000 0.992 276 G CA 0.081 45.078 45.100 -0.172 0.000 0.632 276 G HN 0.485 nan 8.290 nan 0.000 0.511 277 E N 0.077 120.063 120.200 -0.358 0.000 2.446 277 E HA 0.382 4.732 4.350 -0.000 0.000 0.276 277 E C -1.319 175.084 176.600 -0.329 0.000 0.969 277 E CA -0.770 55.293 56.400 -0.562 0.000 0.800 277 E CB 0.923 29.807 29.700 -1.360 0.000 1.341 277 E HN 0.131 nan 8.360 nan 0.000 0.460 278 D N 1.325 121.598 120.400 -0.211 0.000 2.845 278 D HA 0.144 4.784 4.640 -0.000 0.000 0.235 278 D C -0.566 175.952 176.300 0.363 0.000 1.158 278 D CA 0.116 54.147 54.000 0.050 0.000 0.990 278 D CB -0.018 40.853 40.800 0.120 0.000 1.094 278 D HN 0.121 nan 8.370 nan 0.000 0.486 279 W N 0.265 121.542 121.300 -0.039 0.000 2.864 279 W HA 0.396 5.056 4.660 -0.001 0.000 0.343 279 W C -0.344 176.104 176.519 -0.120 0.000 1.109 279 W CA -1.191 56.175 57.345 0.037 0.000 1.192 279 W CB 0.384 29.880 29.460 0.059 0.000 1.426 279 W HN -0.038 nan 8.180 nan 0.000 0.529 280 Y N 0.515 120.996 120.300 0.303 0.000 2.446 280 Y HA 0.500 5.049 4.550 -0.001 0.000 0.345 280 Y C 0.530 176.530 175.900 0.167 0.000 0.984 280 Y CA -1.346 56.885 58.100 0.218 0.000 1.058 280 Y CB 1.777 40.360 38.460 0.206 0.000 1.220 280 Y HN 0.172 nan 8.280 nan 0.000 0.455 281 V N 0.254 120.299 119.914 0.218 0.000 2.686 281 V HA 0.957 5.077 4.120 -0.000 0.000 0.295 281 V C 0.194 176.190 176.094 -0.164 0.000 1.057 281 V CA -0.439 61.859 62.300 -0.002 0.000 1.012 281 V CB 0.979 32.781 31.823 -0.036 0.000 1.006 281 V HN 0.873 nan 8.190 nan 0.000 0.477 282 G N 1.910 110.234 108.800 -0.793 0.000 2.481 282 G HA2 0.722 4.682 3.960 -0.000 0.000 0.315 282 G HA3 0.722 4.682 3.960 -0.000 0.000 0.315 282 G C -0.787 173.578 174.900 -0.892 0.000 1.231 282 G CA -0.326 43.983 45.100 -1.318 0.000 0.968 282 G HN 1.701 nan 8.290 nan 0.000 0.482 283 V N -1.350 118.252 119.914 -0.519 0.000 2.769 283 V HA 0.844 4.964 4.120 -0.000 0.000 0.312 283 V C -0.693 175.277 176.094 -0.206 0.000 1.061 283 V CA -1.080 61.057 62.300 -0.271 0.000 0.931 283 V CB 1.716 33.427 31.823 -0.187 0.000 1.010 283 V HN 0.556 nan 8.190 nan 0.000 0.433 284 V N 5.474 125.191 119.914 -0.329 0.000 2.380 284 V HA 0.535 4.654 4.120 -0.000 0.000 0.286 284 V C -0.439 175.557 176.094 -0.162 0.000 1.015 284 V CA -0.242 61.856 62.300 -0.337 0.000 0.834 284 V CB 1.224 32.613 31.823 -0.724 0.000 1.009 284 V HN 0.784 nan 8.190 nan 0.000 0.428 285 I N 2.636 123.247 120.570 0.068 0.000 2.436 285 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 285 I C -0.021 176.256 176.117 0.268 0.000 1.010 285 I CA -0.416 60.989 61.300 0.176 0.000 1.098 285 I CB 1.878 39.982 38.000 0.173 0.000 1.266 285 I HN 0.530 nan 8.210 nan 0.000 0.434 286 D N 5.676 126.226 120.400 0.249 0.000 2.451 286 D HA -0.049 4.590 4.640 -0.000 0.000 0.254 286 D C 0.976 177.235 176.300 -0.069 0.000 1.204 286 D CA 0.661 54.629 54.000 -0.053 0.000 0.896 286 D CB 1.117 41.917 40.800 -0.000 0.000 1.136 286 D HN 0.597 nan 8.370 nan 0.000 0.499 287 E N 2.750 122.841 120.200 -0.181 0.000 2.047 287 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 287 E C 1.410 177.978 176.600 -0.053 0.000 0.987 287 E CA 0.890 57.257 56.400 -0.055 0.000 0.799 287 E CB 0.257 29.887 29.700 -0.116 0.000 0.752 287 E HN 0.552 nan 8.360 nan 0.000 0.449 288 E N 0.507 120.607 120.200 -0.168 0.000 2.048 288 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 288 E C 1.994 178.575 176.600 -0.032 0.000 1.021 288 E CA 1.647 57.974 56.400 -0.122 0.000 0.825 288 E CB -0.127 29.493 29.700 -0.134 0.000 0.756 288 E HN 0.262 nan 8.360 nan 0.000 0.454 289 I N 0.241 120.793 120.570 -0.030 0.000 2.226 289 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 289 I C 2.348 178.446 176.117 -0.033 0.000 1.100 289 I CA 1.012 62.311 61.300 -0.002 0.000 1.374 289 I CB -0.275 37.746 38.000 0.036 0.000 1.057 289 I HN 0.158 nan 8.210 nan 0.000 0.413 290 A N 0.100 122.891 122.820 -0.049 0.000 1.877 290 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 290 A C 2.201 179.627 177.584 -0.263 0.000 1.186 290 A CA 1.451 53.317 52.037 -0.286 0.000 0.620 290 A CB -1.130 17.756 19.000 -0.190 0.000 0.822 290 A HN 0.390 nan 8.150 nan 0.000 0.443 291 Y N -0.072 120.098 120.300 -0.216 0.000 2.128 291 Y HA -0.219 4.332 4.550 0.001 0.000 0.284 291 Y C 2.969 178.782 175.900 -0.144 0.000 1.154 291 Y CA 1.302 59.303 58.100 -0.164 0.000 1.149 291 Y CB -0.269 38.123 38.460 -0.113 0.000 0.976 291 Y HN 0.365 nan 8.280 nan 0.000 0.505 292 A N -0.072 122.770 122.820 0.036 0.000 1.877 292 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 292 A C 2.391 179.944 177.584 -0.051 0.000 1.186 292 A CA 1.753 53.786 52.037 -0.006 0.000 0.620 292 A CB -1.293 17.705 19.000 -0.003 0.000 0.822 292 A HN 0.438 nan 8.150 nan 0.000 0.443 293 A N -0.808 121.955 122.820 -0.095 0.000 1.902 293 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 293 A C 2.021 179.522 177.584 -0.139 0.000 1.181 293 A CA 1.770 53.742 52.037 -0.108 0.000 0.623 293 A CB -0.497 18.422 19.000 -0.136 0.000 0.818 293 A HN 0.408 nan 8.150 nan 0.000 0.443 294 L N -0.484 120.601 121.223 -0.231 0.000 2.240 294 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 294 L C 1.996 178.789 176.870 -0.128 0.000 1.106 294 L CA 1.879 56.596 54.840 -0.205 0.000 0.793 294 L CB -0.511 41.365 42.059 -0.306 0.000 0.927 294 L HN 0.486 nan 8.230 nan 0.000 0.446 295 D N -0.541 119.796 120.400 -0.104 0.000 2.117 295 D HA -0.245 4.395 4.640 -0.000 0.000 0.197 295 D C 2.113 178.389 176.300 -0.040 0.000 0.987 295 D CA 0.899 54.864 54.000 -0.058 0.000 0.829 295 D CB 0.242 41.027 40.800 -0.025 0.000 0.961 295 D HN 0.237 nan 8.370 nan 0.000 0.460 296 E N -0.334 119.845 120.200 -0.036 0.000 2.110 296 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 296 E C 1.838 178.426 176.600 -0.020 0.000 0.988 296 E CA 0.653 57.041 56.400 -0.021 0.000 0.804 296 E CB -0.458 29.233 29.700 -0.014 0.000 0.745 296 E HN 0.314 nan 8.360 nan 0.000 0.458 297 L N -0.000 121.205 121.223 -0.029 0.000 2.362 297 L HA 0.027 4.367 4.340 -0.000 0.000 0.219 297 L C 1.975 178.831 176.870 -0.023 0.000 1.134 297 L CA 1.296 56.123 54.840 -0.021 0.000 0.807 297 L CB -0.047 41.999 42.059 -0.022 0.000 0.927 297 L HN 0.033 nan 8.230 nan 0.000 0.447 298 R N -1.832 118.649 120.500 -0.031 0.000 2.084 298 R HA 0.157 4.497 4.340 -0.000 0.000 0.209 298 R C 2.280 178.568 176.300 -0.020 0.000 1.173 298 R CA 0.407 56.490 56.100 -0.029 0.000 1.053 298 R CB -0.118 30.158 30.300 -0.041 0.000 0.948 298 R HN 0.164 nan 8.270 nan 0.000 0.460 299 R N 0.742 121.231 120.500 -0.018 0.000 2.062 299 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 299 R C 1.277 177.572 176.300 -0.009 0.000 1.128 299 R CA 1.368 57.460 56.100 -0.012 0.000 0.960 299 R CB -0.180 30.113 30.300 -0.011 0.000 0.855 299 R HN 0.195 nan 8.270 nan 0.000 0.432 300 S N 0.000 115.695 115.700 -0.008 0.000 2.498 300 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 300 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 300 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 300 S HN 0.000 nan 8.310 nan 0.000 0.517