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 2pa4_1_A DATA FIRST_RESID 12 DATA SEQUENCE VKTVVVPAAG LGTRFLPATK TVPKELLPVV DTPGIELIAA EAAELGATRL DATA SEQUENCE AIITAPNKAG VLAHFERSSE LEETLMERGK TDQVEIIRRA ADLIKAVPVT DATA SEQUENCE QDKPLGLGHA VGLAESVLDD DEDVVAVMLP DDLVLPTGVM ERMAQVRAEF DATA SEQUENCE GGSVLCAVEV SEADVSKYGI FEIEADTKDS DVKKVKGMVE KPAIEDAPSR DATA SEQUENCE LAATGRYLLD RKIFDALRRI TPGAGGELQL TDAIDLLIDE GHPVHIVIHQ DATA SEQUENCE GKRHDLGNPG GYIPACVDFG LSHPVYGAQL KDAIKQILAE HEAA 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.109 176.094 0.025 0.000 1.182 12 V CA 0.000 62.317 62.300 0.029 0.000 1.235 12 V CB 0.000 31.842 31.823 0.032 0.000 1.184 13 K N 2.199 122.614 120.400 0.025 0.000 2.262 13 K HA 0.284 4.604 4.320 -0.000 0.000 0.200 13 K C 0.372 176.981 176.600 0.016 0.000 1.058 13 K CA 0.940 57.238 56.287 0.019 0.000 0.974 13 K CB 0.706 33.216 32.500 0.017 0.000 0.910 13 K HN 0.696 nan 8.250 nan 0.000 0.484 14 T N 1.518 116.084 114.554 0.020 0.000 2.792 14 T HA 0.405 4.755 4.350 -0.000 0.000 0.280 14 T C -1.095 173.619 174.700 0.023 0.000 0.990 14 T CA -0.689 61.420 62.100 0.015 0.000 0.960 14 T CB 2.099 70.977 68.868 0.016 0.000 0.939 14 T HN -0.142 nan 8.240 nan 0.000 0.439 15 V N 3.815 123.737 119.914 0.013 0.000 2.398 15 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 15 V C 0.108 176.209 176.094 0.011 0.000 1.026 15 V CA -0.794 61.519 62.300 0.022 0.000 0.868 15 V CB 1.760 33.597 31.823 0.024 0.000 0.982 15 V HN 0.711 nan 8.190 nan 0.000 0.443 16 V N 5.772 125.702 119.914 0.025 0.000 2.461 16 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 16 V C -0.032 176.071 176.094 0.015 0.000 1.047 16 V CA -0.277 62.032 62.300 0.016 0.000 0.955 16 V CB 1.640 33.481 31.823 0.030 0.000 0.988 16 V HN 0.618 nan 8.190 nan 0.000 0.471 17 V N 7.642 127.554 119.914 -0.003 0.000 2.340 17 V HA 0.309 4.429 4.120 -0.000 0.000 0.277 17 V C -2.486 173.613 176.094 0.008 0.000 1.017 17 V CA -1.815 60.489 62.300 0.008 0.000 0.820 17 V CB 1.623 33.439 31.823 -0.011 0.000 1.028 17 V HN 0.751 nan 8.190 nan 0.000 0.436 18 P HA 0.299 nan 4.420 nan 0.000 0.269 18 P C 0.143 177.462 177.300 0.031 0.000 1.252 18 P CA 0.176 63.289 63.100 0.022 0.000 0.780 18 P CB 1.034 32.747 31.700 0.022 0.000 0.829 19 A N 3.314 126.149 122.820 0.024 0.000 2.594 19 A HA 0.525 4.845 4.320 -0.000 0.000 0.292 19 A C 1.229 178.828 177.584 0.025 0.000 1.026 19 A CA 0.109 52.161 52.037 0.026 0.000 0.983 19 A CB -0.090 18.925 19.000 0.024 0.000 1.233 19 A HN 0.402 nan 8.150 nan 0.000 0.519 20 A N -0.260 122.577 122.820 0.029 0.000 2.345 20 A HA 0.547 4.867 4.320 -0.000 0.000 0.225 20 A C 1.213 178.817 177.584 0.032 0.000 1.243 20 A CA 0.500 52.555 52.037 0.031 0.000 0.875 20 A CB -0.394 18.628 19.000 0.037 0.000 0.929 20 A HN 0.766 nan 8.150 nan 0.000 0.502 21 G N -1.042 107.778 108.800 0.034 0.000 2.634 21 G HA2 0.381 4.341 3.960 -0.000 0.000 0.255 21 G HA3 0.381 4.341 3.960 -0.000 0.000 0.255 21 G C 0.723 175.641 174.900 0.030 0.000 1.205 21 G CA -0.515 44.605 45.100 0.035 0.000 0.884 21 G HN 0.220 nan 8.290 nan 0.000 0.549 22 L N 0.624 121.865 121.223 0.030 0.000 2.341 22 L HA 0.169 4.509 4.340 -0.000 0.000 0.214 22 L C 2.155 179.050 176.870 0.042 0.000 1.115 22 L CA 0.714 55.571 54.840 0.028 0.000 0.820 22 L CB -0.354 41.718 42.059 0.020 0.000 0.944 22 L HN 0.872 nan 8.230 nan 0.000 0.452 23 G N 0.874 109.711 108.800 0.061 0.000 2.323 23 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.292 23 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.292 23 G C 1.016 175.983 174.900 0.110 0.000 1.040 23 G CA 0.640 45.807 45.100 0.113 0.000 0.942 23 G HN 0.435 nan 8.290 nan 0.000 0.506 24 T N -2.192 112.394 114.554 0.053 0.000 2.822 24 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 24 T C 2.142 176.840 174.700 -0.003 0.000 1.064 24 T CA 1.698 63.812 62.100 0.024 0.000 1.131 24 T CB -0.241 68.629 68.868 0.003 0.000 0.858 24 T HN 0.613 nan 8.240 nan 0.000 0.483 25 R N -0.413 120.058 120.500 -0.047 0.000 2.237 25 R HA 0.142 4.482 4.340 -0.000 0.000 0.219 25 R C 1.061 177.186 176.300 -0.292 0.000 1.080 25 R CA 0.952 56.936 56.100 -0.193 0.000 0.995 25 R CB -0.250 29.881 30.300 -0.281 0.000 0.875 25 R HN 0.492 nan 8.270 nan 0.000 0.462 26 F N 0.253 120.183 119.950 -0.033 0.000 2.647 26 F HA 0.236 4.763 4.527 -0.000 0.000 0.300 26 F C 0.443 176.222 175.800 -0.034 0.000 1.106 26 F CA -0.475 57.499 58.000 -0.044 0.000 1.313 26 F CB 0.457 39.405 39.000 -0.086 0.000 1.007 26 F HN -0.176 nan 8.300 nan 0.000 0.536 27 L N 2.164 123.453 121.223 0.109 0.000 2.417 27 L HA 0.179 4.519 4.340 -0.000 0.000 0.268 27 L C -0.735 176.166 176.870 0.051 0.000 1.158 27 L CA -1.385 53.495 54.840 0.067 0.000 0.819 27 L CB 0.484 42.565 42.059 0.036 0.000 1.112 27 L HN -0.065 nan 8.230 nan 0.000 0.458 28 P HA -0.008 nan 4.420 nan 0.000 0.236 28 P C 1.085 178.406 177.300 0.034 0.000 1.177 28 P CA 0.518 63.637 63.100 0.033 0.000 0.773 28 P CB 0.260 31.973 31.700 0.022 0.000 0.878 29 A N 1.321 124.169 122.820 0.046 0.000 1.903 29 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 29 A C 2.121 179.706 177.584 0.002 0.000 1.191 29 A CA 2.645 54.696 52.037 0.024 0.000 0.638 29 A CB -1.937 17.080 19.000 0.028 0.000 0.823 29 A HN 0.415 nan 8.150 nan 0.000 0.451 30 T N -2.128 112.441 114.554 0.024 0.000 3.227 30 T HA 0.061 4.411 4.350 -0.000 0.000 0.257 30 T C 1.394 176.098 174.700 0.006 0.000 1.162 30 T CA 1.049 63.151 62.100 0.004 0.000 1.051 30 T CB -0.122 68.770 68.868 0.040 0.000 0.953 30 T HN 0.592 nan 8.240 nan 0.000 0.535 31 K N 1.829 122.235 120.400 0.009 0.000 2.063 31 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 31 K C 2.273 178.873 176.600 0.000 0.000 1.048 31 K CA 1.958 58.249 56.287 0.007 0.000 0.928 31 K CB -0.191 32.313 32.500 0.007 0.000 0.713 31 K HN 0.575 nan 8.250 nan 0.000 0.442 32 T N -3.313 111.237 114.554 -0.007 0.000 2.955 32 T HA 0.207 4.557 4.350 -0.000 0.000 0.251 32 T C 0.274 174.962 174.700 -0.021 0.000 1.002 32 T CA -0.493 61.601 62.100 -0.010 0.000 0.970 32 T CB 0.505 69.368 68.868 -0.008 0.000 1.091 32 T HN -0.115 nan 8.240 nan 0.000 0.495 33 V N 4.196 124.088 119.914 -0.036 0.000 2.406 33 V HA 0.424 4.544 4.120 -0.000 0.000 0.272 33 V C -2.493 173.551 176.094 -0.082 0.000 1.043 33 V CA -2.109 60.152 62.300 -0.064 0.000 0.915 33 V CB 1.066 32.833 31.823 -0.093 0.000 0.988 33 V HN 0.229 nan 8.190 nan 0.000 0.466 34 P HA 0.127 nan 4.420 nan 0.000 0.271 34 P C 0.673 177.878 177.300 -0.158 0.000 1.220 34 P CA -0.351 62.699 63.100 -0.082 0.000 0.768 34 P CB 0.502 32.168 31.700 -0.056 0.000 0.848 35 K N 2.589 122.889 120.400 -0.166 0.000 2.211 35 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 35 K C 0.684 177.117 176.600 -0.279 0.000 1.047 35 K CA 1.693 57.789 56.287 -0.318 0.000 0.935 35 K CB -0.289 32.096 32.500 -0.192 0.000 0.728 35 K HN 0.230 nan 8.250 nan 0.000 0.452 36 E N 0.794 120.904 120.200 -0.150 0.000 2.478 36 E HA 0.007 4.357 4.350 -0.000 0.000 0.198 36 E C 1.273 177.780 176.600 -0.156 0.000 1.046 36 E CA 0.608 56.941 56.400 -0.111 0.000 0.870 36 E CB 0.076 29.752 29.700 -0.040 0.000 0.818 36 E HN 0.353 nan 8.360 nan 0.000 0.527 37 L N 0.110 121.214 121.223 -0.198 0.000 2.640 37 L HA 0.216 4.556 4.340 -0.000 0.000 0.230 37 L C 0.079 176.814 176.870 -0.224 0.000 1.123 37 L CA -0.282 54.423 54.840 -0.224 0.000 0.900 37 L CB 0.157 42.107 42.059 -0.181 0.000 1.146 37 L HN 0.065 nan 8.230 nan 0.000 0.484 38 L N 2.894 123.942 121.223 -0.292 0.000 2.499 38 L HA 0.119 4.459 4.340 -0.000 0.000 0.273 38 L C -1.929 174.873 176.870 -0.114 0.000 1.195 38 L CA -1.559 53.095 54.840 -0.310 0.000 0.882 38 L CB -0.109 41.499 42.059 -0.751 0.000 1.133 38 L HN -0.154 nan 8.230 nan 0.000 0.483 39 P HA 0.057 nan 4.420 nan 0.000 0.276 39 P C -0.508 176.844 177.300 0.086 0.000 1.235 39 P CA -0.220 62.885 63.100 0.008 0.000 0.772 39 P CB 1.205 32.894 31.700 -0.018 0.000 0.871 40 V N 5.617 125.510 119.914 -0.035 0.000 2.258 40 V HA 0.047 4.167 4.120 -0.000 0.000 0.258 40 V C 1.360 177.352 176.094 -0.171 0.000 1.121 40 V CA 0.288 62.497 62.300 -0.152 0.000 0.942 40 V CB -0.243 31.383 31.823 -0.327 0.000 1.170 40 V HN 0.587 nan 8.190 nan 0.000 0.487 41 V N 3.111 122.942 119.914 -0.139 0.000 0.621 41 V HA -0.347 3.773 4.120 -0.000 0.000 0.092 41 V C 1.197 177.224 176.094 -0.113 0.000 1.583 41 V CA 2.092 64.312 62.300 -0.133 0.000 3.311 41 V CB -1.264 30.534 31.823 -0.041 0.000 0.582 41 V HN 0.991 nan 8.190 nan 0.000 0.594 42 D N -1.501 118.865 120.400 -0.057 0.000 2.497 42 D HA 0.255 4.895 4.640 -0.000 0.000 0.256 42 D C 0.175 176.462 176.300 -0.021 0.000 1.273 42 D CA 0.881 54.864 54.000 -0.028 0.000 0.812 42 D CB 0.490 41.300 40.800 0.017 0.000 1.190 42 D HN 0.600 nan 8.370 nan 0.000 0.524 43 T N 2.929 117.452 114.554 -0.052 0.000 2.770 43 T HA 0.511 4.860 4.350 -0.000 0.000 0.283 43 T C -2.771 171.866 174.700 -0.105 0.000 0.988 43 T CA -1.397 60.663 62.100 -0.066 0.000 0.957 43 T CB 2.208 71.034 68.868 -0.070 0.000 0.930 43 T HN -0.055 nan 8.240 nan 0.000 0.443 44 P HA 0.166 nan 4.420 nan 0.000 0.271 44 P C 1.192 178.414 177.300 -0.130 0.000 1.218 44 P CA -0.192 62.807 63.100 -0.168 0.000 0.780 44 P CB 0.644 32.155 31.700 -0.314 0.000 0.901 45 G N 2.129 110.873 108.800 -0.094 0.000 2.469 45 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 45 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 45 G C 1.391 176.283 174.900 -0.013 0.000 1.136 45 G CA 0.322 45.397 45.100 -0.042 0.000 0.759 45 G HN 0.553 nan 8.290 nan 0.000 0.562 46 I N 0.034 120.590 120.570 -0.023 0.000 2.361 46 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 46 I C 2.595 178.807 176.117 0.159 0.000 1.133 46 I CA 1.698 63.044 61.300 0.078 0.000 1.413 46 I CB -0.027 38.049 38.000 0.126 0.000 1.073 46 I HN 0.362 nan 8.210 nan 0.000 0.424 47 E N 0.479 120.690 120.200 0.018 0.000 2.107 47 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 47 E C 2.252 178.892 176.600 0.067 0.000 0.982 47 E CA 0.794 57.220 56.400 0.043 0.000 0.809 47 E CB 0.011 29.693 29.700 -0.030 0.000 0.756 47 E HN 0.543 nan 8.360 nan 0.000 0.459 48 L N 0.274 121.512 121.223 0.025 0.000 2.093 48 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 48 L C 2.354 179.261 176.870 0.061 0.000 1.085 48 L CA 0.410 55.266 54.840 0.026 0.000 0.755 48 L CB -0.243 41.807 42.059 -0.016 0.000 0.904 48 L HN 0.195 nan 8.230 nan 0.000 0.435 49 I N 0.323 120.937 120.570 0.074 0.000 2.315 49 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 49 I C 2.677 178.854 176.117 0.101 0.000 1.117 49 I CA 1.384 62.732 61.300 0.081 0.000 1.404 49 I CB -0.634 37.412 38.000 0.076 0.000 1.071 49 I HN 0.119 nan 8.210 nan 0.000 0.419 50 A N 0.112 123.027 122.820 0.158 0.000 1.902 50 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 50 A C 2.511 180.175 177.584 0.134 0.000 1.181 50 A CA 1.813 53.962 52.037 0.187 0.000 0.623 50 A CB -1.067 18.178 19.000 0.408 0.000 0.818 50 A HN 0.399 nan 8.150 nan 0.000 0.443 51 A N -0.462 122.427 122.820 0.115 0.000 1.933 51 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 51 A C 2.005 179.631 177.584 0.070 0.000 1.175 51 A CA 1.792 53.880 52.037 0.085 0.000 0.628 51 A CB -0.480 18.562 19.000 0.071 0.000 0.814 51 A HN 0.680 nan 8.150 nan 0.000 0.444 52 E N -0.185 120.055 120.200 0.068 0.000 2.072 52 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 52 E C 2.111 178.741 176.600 0.049 0.000 0.985 52 E CA 0.947 57.379 56.400 0.055 0.000 0.801 52 E CB -0.237 29.493 29.700 0.050 0.000 0.750 52 E HN 0.541 nan 8.360 nan 0.000 0.452 53 A N 1.155 124.007 122.820 0.054 0.000 1.898 53 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 53 A C 2.393 180.003 177.584 0.043 0.000 1.181 53 A CA 1.673 53.738 52.037 0.046 0.000 0.620 53 A CB -0.787 18.238 19.000 0.041 0.000 0.819 53 A HN 0.407 nan 8.150 nan 0.000 0.442 54 A N -0.273 122.578 122.820 0.052 0.000 1.883 54 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 54 A C 2.060 179.668 177.584 0.040 0.000 1.186 54 A CA 1.846 53.911 52.037 0.048 0.000 0.624 54 A CB -0.621 18.414 19.000 0.058 0.000 0.822 54 A HN 0.602 nan 8.150 nan 0.000 0.444 55 E N -0.442 119.783 120.200 0.041 0.000 2.171 55 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 55 E C 1.669 178.288 176.600 0.031 0.000 0.997 55 E CA 1.571 57.993 56.400 0.036 0.000 0.810 55 E CB -0.157 29.566 29.700 0.039 0.000 0.738 55 E HN 0.512 nan 8.360 nan 0.000 0.467 56 L N -0.713 120.528 121.223 0.031 0.000 2.558 56 L HA 0.205 4.545 4.340 -0.000 0.000 0.225 56 L C 1.204 178.089 176.870 0.026 0.000 1.128 56 L CA 1.398 56.255 54.840 0.028 0.000 0.868 56 L CB 0.499 42.575 42.059 0.029 0.000 1.006 56 L HN 0.259 nan 8.230 nan 0.000 0.454 57 G N -1.083 107.733 108.800 0.027 0.000 2.159 57 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 57 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 57 G C 0.464 175.379 174.900 0.024 0.000 0.986 57 G CA 0.035 45.150 45.100 0.024 0.000 0.651 57 G HN 0.825 nan 8.290 nan 0.000 0.523 58 A N 0.345 123.181 122.820 0.026 0.000 2.440 58 A HA 0.685 5.005 4.320 -0.000 0.000 0.251 58 A C 1.493 179.090 177.584 0.020 0.000 1.089 58 A CA 1.363 53.413 52.037 0.023 0.000 0.779 58 A CB 0.393 19.406 19.000 0.023 0.000 1.022 58 A HN 1.375 nan 8.150 nan 0.000 0.492 59 T N -0.196 114.367 114.554 0.015 0.000 3.022 59 T HA 0.273 4.623 4.350 -0.000 0.000 0.250 59 T C 0.641 175.343 174.700 0.004 0.000 1.060 59 T CA 0.126 62.233 62.100 0.013 0.000 1.013 59 T CB -0.005 68.871 68.868 0.012 0.000 0.982 59 T HN 0.667 nan 8.240 nan 0.000 0.508 60 R N 0.187 120.684 120.500 -0.005 0.000 2.744 60 R HA 0.742 5.082 4.340 -0.000 0.000 0.279 60 R C -1.482 174.793 176.300 -0.041 0.000 0.977 60 R CA -0.799 55.286 56.100 -0.025 0.000 0.906 60 R CB 2.149 32.436 30.300 -0.022 0.000 1.197 60 R HN 0.123 nan 8.270 nan 0.000 0.463 61 L N 1.685 122.856 121.223 -0.086 0.000 2.349 61 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 61 L C -0.498 176.299 176.870 -0.121 0.000 0.996 61 L CA -0.903 53.866 54.840 -0.119 0.000 0.825 61 L CB 2.028 43.945 42.059 -0.236 0.000 1.243 61 L HN 0.767 nan 8.230 nan 0.000 0.412 62 A N 6.252 129.026 122.820 -0.077 0.000 2.444 62 A HA 0.564 4.884 4.320 -0.000 0.000 0.332 62 A C -0.231 177.312 177.584 -0.068 0.000 1.430 62 A CA -0.369 51.629 52.037 -0.064 0.000 0.975 62 A CB -0.204 18.778 19.000 -0.031 0.000 1.147 62 A HN 0.653 nan 8.150 nan 0.000 0.524 63 I N 4.226 124.741 120.570 -0.092 0.000 2.312 63 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 63 I C -0.326 175.767 176.117 -0.040 0.000 1.031 63 I CA -0.564 60.689 61.300 -0.078 0.000 1.293 63 I CB 0.953 38.881 38.000 -0.121 0.000 1.403 63 I HN 0.414 nan 8.210 nan 0.000 0.484 64 I N 5.643 126.200 120.570 -0.021 0.000 2.363 64 I HA 0.169 4.339 4.170 -0.000 0.000 0.292 64 I C 0.574 176.693 176.117 0.004 0.000 1.075 64 I CA 0.416 61.712 61.300 -0.008 0.000 1.333 64 I CB 0.231 38.231 38.000 0.000 0.000 1.415 64 I HN 0.527 nan 8.210 nan 0.000 0.502 65 T N 4.936 119.494 114.554 0.006 0.000 2.930 65 T HA 0.836 5.186 4.350 -0.000 0.000 0.290 65 T C -0.421 174.290 174.700 0.019 0.000 1.052 65 T CA -0.432 61.676 62.100 0.014 0.000 1.017 65 T CB 1.949 70.825 68.868 0.015 0.000 1.137 65 T HN 0.722 nan 8.240 nan 0.000 0.511 66 A N 2.615 125.448 122.820 0.021 0.000 2.311 66 A HA 0.730 5.050 4.320 -0.000 0.000 0.334 66 A C -1.896 175.698 177.584 0.017 0.000 1.139 66 A CA -1.641 50.409 52.037 0.021 0.000 0.830 66 A CB 0.692 19.704 19.000 0.020 0.000 1.234 66 A HN 0.639 nan 8.150 nan 0.000 0.483 67 P HA -0.102 nan 4.420 nan 0.000 0.218 67 P C 0.563 177.870 177.300 0.012 0.000 1.148 67 P CA 1.497 64.605 63.100 0.013 0.000 0.822 67 P CB 0.025 31.732 31.700 0.011 0.000 0.784 68 N N -1.010 117.697 118.700 0.011 0.000 2.314 68 N HA 0.055 4.795 4.740 -0.000 0.000 0.200 68 N C 0.117 175.632 175.510 0.009 0.000 1.135 68 N CA 0.069 53.124 53.050 0.009 0.000 0.835 68 N CB 0.016 38.507 38.487 0.007 0.000 0.989 68 N HN 0.144 nan 8.380 nan 0.000 0.478 69 K N 0.389 120.797 120.400 0.013 0.000 3.205 69 K HA 0.317 4.637 4.320 -0.000 0.000 0.202 69 K C 0.469 177.084 176.600 0.024 0.000 1.160 69 K CA -0.274 56.022 56.287 0.014 0.000 0.995 69 K CB 1.038 33.546 32.500 0.013 0.000 1.041 69 K HN 0.016 nan 8.250 nan 0.000 0.507 70 A N 0.739 123.573 122.820 0.024 0.000 2.024 70 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 70 A C 2.102 179.715 177.584 0.049 0.000 1.164 70 A CA 1.958 54.014 52.037 0.033 0.000 0.643 70 A CB -0.591 18.425 19.000 0.025 0.000 0.806 70 A HN 0.577 nan 8.150 nan 0.000 0.451 71 G N -0.732 108.094 108.800 0.044 0.000 2.470 71 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.220 71 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.220 71 G C 1.426 176.388 174.900 0.104 0.000 1.121 71 G CA 1.026 46.163 45.100 0.061 0.000 0.766 71 G HN 0.307 nan 8.290 nan 0.000 0.553 72 V N 0.576 120.546 119.914 0.093 0.000 2.255 72 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 72 V C 2.655 178.907 176.094 0.264 0.000 1.051 72 V CA 1.853 64.238 62.300 0.142 0.000 1.018 72 V CB -0.401 31.475 31.823 0.088 0.000 0.641 72 V HN 0.398 nan 8.190 nan 0.000 0.445 73 L N 0.615 121.948 121.223 0.183 0.000 2.072 73 L HA 0.049 4.389 4.340 -0.000 0.000 0.205 73 L C 2.437 179.445 176.870 0.230 0.000 1.079 73 L CA 2.190 57.147 54.840 0.194 0.000 0.752 73 L CB -0.903 41.210 42.059 0.090 0.000 0.906 73 L HN 0.205 nan 8.230 nan 0.000 0.436 74 A N -1.244 121.669 122.820 0.154 0.000 1.986 74 A HA -0.341 3.979 4.320 -0.000 0.000 0.220 74 A C 2.220 179.868 177.584 0.106 0.000 1.171 74 A CA 1.899 54.001 52.037 0.108 0.000 0.640 74 A CB -1.208 17.832 19.000 0.067 0.000 0.811 74 A HN 0.757 nan 8.150 nan 0.000 0.451 75 H N -2.072 117.029 119.070 0.051 0.000 2.457 75 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 75 H C 0.720 175.913 175.328 -0.225 0.000 1.092 75 H CA 1.690 57.676 56.048 -0.104 0.000 1.309 75 H CB -0.166 29.490 29.762 -0.177 0.000 1.382 75 H HN 0.504 nan 8.280 nan 0.000 0.535 76 F N 0.345 120.325 119.950 0.049 0.000 2.641 76 F HA 0.281 4.808 4.527 -0.000 0.000 0.302 76 F C 0.229 176.018 175.800 -0.017 0.000 1.098 76 F CA -0.169 57.839 58.000 0.014 0.000 1.318 76 F CB 0.384 39.418 39.000 0.057 0.000 1.035 76 F HN 0.094 nan 8.300 nan 0.000 0.551 77 E N -0.088 120.164 120.200 0.086 0.000 2.263 77 E HA 0.449 4.799 4.350 -0.000 0.000 0.264 77 E C -0.203 176.387 176.600 -0.016 0.000 0.923 77 E CA -1.104 55.323 56.400 0.045 0.000 0.802 77 E CB 1.495 31.225 29.700 0.050 0.000 1.228 77 E HN 0.025 nan 8.360 nan 0.000 0.417 78 R N 0.823 121.317 120.500 -0.011 0.000 2.389 78 R HA 0.133 4.473 4.340 -0.000 0.000 0.295 78 R C -0.198 176.087 176.300 -0.026 0.000 1.075 78 R CA -0.105 55.978 56.100 -0.027 0.000 1.005 78 R CB 0.890 31.181 30.300 -0.015 0.000 0.987 78 R HN 0.257 nan 8.270 nan 0.000 0.452 79 S N 1.758 117.434 115.700 -0.040 0.000 3.170 79 S HA 0.054 4.524 4.470 -0.000 0.000 0.257 79 S C 1.126 175.712 174.600 -0.024 0.000 1.284 79 S CA -0.401 57.780 58.200 -0.032 0.000 0.973 79 S CB 0.368 63.541 63.200 -0.045 0.000 1.330 79 S HN 0.633 nan 8.310 nan 0.000 0.493 80 S N 2.959 118.649 115.700 -0.016 0.000 2.365 80 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 80 S C 1.760 176.353 174.600 -0.011 0.000 1.039 80 S CA 1.785 59.978 58.200 -0.012 0.000 1.033 80 S CB -0.255 62.940 63.200 -0.007 0.000 0.887 80 S HN 0.877 nan 8.310 nan 0.000 0.447 81 E N 0.083 120.277 120.200 -0.010 0.000 2.051 81 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 81 E C 2.031 178.625 176.600 -0.010 0.000 0.991 81 E CA 1.072 57.467 56.400 -0.008 0.000 0.799 81 E CB -0.147 29.550 29.700 -0.006 0.000 0.748 81 E HN 0.361 nan 8.360 nan 0.000 0.449 82 L N 0.936 122.150 121.223 -0.015 0.000 2.109 82 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 82 L C 1.803 178.662 176.870 -0.017 0.000 1.086 82 L CA 1.664 56.494 54.840 -0.017 0.000 0.760 82 L CB -0.124 41.922 42.059 -0.022 0.000 0.910 82 L HN 0.075 nan 8.230 nan 0.000 0.437 83 E N -0.359 119.829 120.200 -0.020 0.000 2.077 83 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 83 E C 2.006 178.599 176.600 -0.013 0.000 0.989 83 E CA 1.514 57.902 56.400 -0.019 0.000 0.800 83 E CB -0.053 29.634 29.700 -0.020 0.000 0.746 83 E HN 0.619 nan 8.360 nan 0.000 0.452 84 E N 0.032 120.225 120.200 -0.010 0.000 2.031 84 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 84 E C 2.139 178.735 176.600 -0.006 0.000 0.994 84 E CA 1.728 58.123 56.400 -0.007 0.000 0.800 84 E CB -0.070 29.627 29.700 -0.006 0.000 0.752 84 E HN 0.163 nan 8.360 nan 0.000 0.447 85 T N 1.347 115.897 114.554 -0.007 0.000 2.778 85 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 85 T C 1.802 176.499 174.700 -0.005 0.000 1.050 85 T CA 0.905 63.002 62.100 -0.005 0.000 1.137 85 T CB -0.110 68.755 68.868 -0.005 0.000 0.860 85 T HN 0.094 nan 8.240 nan 0.000 0.468 86 L N -0.629 120.591 121.223 -0.006 0.000 2.375 86 L HA 0.218 4.558 4.340 -0.000 0.000 0.215 86 L C 2.473 179.340 176.870 -0.004 0.000 1.108 86 L CA 0.503 55.340 54.840 -0.005 0.000 0.830 86 L CB -0.316 41.738 42.059 -0.008 0.000 0.959 86 L HN 0.272 nan 8.230 nan 0.000 0.457 87 M N -0.781 118.816 119.600 -0.005 0.000 2.288 87 M HA -0.152 4.328 4.480 -0.000 0.000 0.266 87 M C 2.009 178.307 176.300 -0.003 0.000 1.072 87 M CA 1.352 56.649 55.300 -0.004 0.000 1.132 87 M CB -0.025 32.572 32.600 -0.005 0.000 1.386 87 M HN 0.152 nan 8.290 nan 0.000 0.432 88 E N 0.422 120.620 120.200 -0.003 0.000 2.077 88 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 88 E C 1.457 178.057 176.600 -0.001 0.000 0.989 88 E CA 1.061 57.460 56.400 -0.002 0.000 0.800 88 E CB 0.173 29.872 29.700 -0.002 0.000 0.746 88 E HN 0.420 nan 8.360 nan 0.000 0.452 89 R N -0.486 120.014 120.500 -0.001 0.000 2.356 89 R HA 0.128 4.468 4.340 -0.000 0.000 0.234 89 R C 0.394 176.694 176.300 0.000 0.000 0.929 89 R CA 0.360 56.460 56.100 0.000 0.000 1.084 89 R CB 0.561 30.861 30.300 0.001 0.000 1.105 89 R HN 0.112 nan 8.270 nan 0.000 0.515 90 G N 2.432 111.232 108.800 -0.000 0.000 2.325 90 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.274 90 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.274 90 G C -0.292 174.608 174.900 0.000 0.000 0.921 90 G CA 0.285 45.384 45.100 -0.000 0.000 1.340 90 G HN 0.319 nan 8.290 nan 0.000 0.447 91 K N 0.937 121.337 120.400 -0.000 0.000 3.022 91 K HA 0.277 4.597 4.320 -0.000 0.000 0.178 91 K C 1.748 178.348 176.600 -0.001 0.000 1.089 91 K CA 0.171 56.458 56.287 0.001 0.000 0.916 91 K CB 0.322 32.823 32.500 0.002 0.000 1.159 91 K HN 0.340 nan 8.250 nan 0.000 0.592 92 T N -1.009 113.545 114.554 -0.001 0.000 2.822 92 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 92 T C 1.129 175.828 174.700 -0.002 0.000 1.064 92 T CA 1.469 63.568 62.100 -0.002 0.000 1.131 92 T CB -0.107 68.760 68.868 -0.002 0.000 0.858 92 T HN 0.295 nan 8.240 nan 0.000 0.483 93 D N 1.481 121.881 120.400 0.000 0.000 2.120 93 D HA -0.038 4.602 4.640 -0.000 0.000 0.202 93 D C 2.425 178.725 176.300 0.001 0.000 0.972 93 D CA 0.858 54.859 54.000 0.002 0.000 0.837 93 D CB -0.446 40.358 40.800 0.007 0.000 0.989 93 D HN 0.469 nan 8.370 nan 0.000 0.469 94 Q N 0.498 120.299 119.800 0.001 0.000 2.096 94 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 94 Q C 2.389 178.381 176.000 -0.013 0.000 0.982 94 Q CA 0.882 56.684 55.803 -0.002 0.000 0.850 94 Q CB -0.105 28.633 28.738 0.001 0.000 0.901 94 Q HN 0.116 nan 8.270 nan 0.000 0.422 95 V N 1.143 121.049 119.914 -0.014 0.000 2.287 95 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 95 V C 2.147 178.226 176.094 -0.025 0.000 1.053 95 V CA 2.170 64.458 62.300 -0.021 0.000 1.027 95 V CB -0.490 31.323 31.823 -0.016 0.000 0.646 95 V HN 0.410 nan 8.190 nan 0.000 0.447 96 E N -0.417 119.772 120.200 -0.018 0.000 2.110 96 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 96 E C 2.181 178.767 176.600 -0.024 0.000 0.988 96 E CA 1.251 57.640 56.400 -0.018 0.000 0.804 96 E CB -0.127 29.567 29.700 -0.009 0.000 0.745 96 E HN 0.616 nan 8.360 nan 0.000 0.458 97 I N 1.409 121.967 120.570 -0.020 0.000 2.163 97 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 97 I C 2.402 178.486 176.117 -0.055 0.000 1.085 97 I CA 1.243 62.530 61.300 -0.021 0.000 1.347 97 I CB -0.369 37.630 38.000 -0.003 0.000 1.044 97 I HN 0.289 nan 8.210 nan 0.000 0.408 98 I N -1.926 118.601 120.570 -0.071 0.000 3.444 98 I HA -0.050 4.120 4.170 -0.000 0.000 0.287 98 I C 2.101 178.128 176.117 -0.149 0.000 1.302 98 I CA 0.949 62.171 61.300 -0.129 0.000 1.368 98 I CB -0.343 37.589 38.000 -0.113 0.000 1.048 98 I HN 0.117 nan 8.210 nan 0.000 0.487 99 R N 0.766 121.207 120.500 -0.098 0.000 2.307 99 R HA 0.162 4.502 4.340 -0.000 0.000 0.200 99 R C 2.158 178.416 176.300 -0.070 0.000 0.893 99 R CA 0.012 56.064 56.100 -0.080 0.000 1.042 99 R CB 0.062 30.336 30.300 -0.044 0.000 1.059 99 R HN 0.316 nan 8.270 nan 0.000 0.530 100 R N 1.569 122.030 120.500 -0.066 0.000 2.122 100 R HA -0.224 4.115 4.340 -0.000 0.000 0.236 100 R C 2.057 178.337 176.300 -0.033 0.000 1.129 100 R CA 2.293 58.370 56.100 -0.037 0.000 0.925 100 R CB -0.461 29.824 30.300 -0.024 0.000 0.850 100 R HN 0.170 nan 8.270 nan 0.000 0.431 101 A N 0.413 123.172 122.820 -0.101 0.000 1.869 101 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 101 A C 2.480 180.089 177.584 0.042 0.000 1.203 101 A CA 2.403 54.365 52.037 -0.126 0.000 0.638 101 A CB -1.396 17.310 19.000 -0.490 0.000 0.831 101 A HN 0.654 nan 8.150 nan 0.000 0.450 102 A N -0.505 122.304 122.820 -0.018 0.000 1.940 102 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 102 A C 1.763 179.404 177.584 0.094 0.000 1.176 102 A CA 2.168 54.261 52.037 0.093 0.000 0.631 102 A CB -0.654 18.355 19.000 0.015 0.000 0.814 102 A HN 0.509 nan 8.150 nan 0.000 0.446 103 D N -0.250 120.179 120.400 0.049 0.000 2.123 103 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 103 D C 1.936 178.273 176.300 0.062 0.000 0.976 103 D CA 0.665 54.691 54.000 0.043 0.000 0.831 103 D CB -0.341 40.471 40.800 0.021 0.000 0.974 103 D HN 0.418 nan 8.370 nan 0.000 0.469 104 L N -0.209 121.062 121.223 0.080 0.000 2.013 104 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 104 L C 1.146 178.074 176.870 0.096 0.000 1.073 104 L CA 0.977 55.871 54.840 0.090 0.000 0.753 104 L CB 0.116 42.243 42.059 0.113 0.000 0.890 104 L HN 0.076 nan 8.230 nan 0.000 0.432 105 I N -1.920 118.728 120.570 0.129 0.000 2.984 105 I HA 0.161 4.331 4.170 -0.000 0.000 0.303 105 I C -1.059 175.102 176.117 0.073 0.000 1.381 105 I CA -0.895 60.457 61.300 0.087 0.000 0.988 105 I CB 1.994 40.038 38.000 0.074 0.000 1.307 105 I HN -0.190 nan 8.210 nan 0.000 0.460 106 K N 4.512 124.926 120.400 0.022 0.000 2.316 106 K HA 0.536 4.856 4.320 -0.000 0.000 0.289 106 K C -0.382 176.179 176.600 -0.063 0.000 1.070 106 K CA -0.182 56.105 56.287 0.002 0.000 0.928 106 K CB 1.203 33.702 32.500 -0.003 0.000 1.039 106 K HN 0.499 nan 8.250 nan 0.000 0.480 107 A N 3.065 125.827 122.820 -0.097 0.000 2.320 107 A HA 0.375 4.695 4.320 -0.000 0.000 0.287 107 A C -0.393 177.119 177.584 -0.119 0.000 1.181 107 A CA -0.650 51.254 52.037 -0.223 0.000 0.831 107 A CB 0.517 19.287 19.000 -0.384 0.000 1.102 107 A HN 0.478 nan 8.150 nan 0.000 0.513 108 V N 6.144 125.988 119.914 -0.117 0.000 2.350 108 V HA 0.359 4.479 4.120 -0.000 0.000 0.285 108 V C -2.213 173.840 176.094 -0.068 0.000 1.014 108 V CA -1.520 60.738 62.300 -0.070 0.000 0.831 108 V CB 1.437 33.227 31.823 -0.054 0.000 1.000 108 V HN 0.851 nan 8.190 nan 0.000 0.433 109 P HA 0.316 nan 4.420 nan 0.000 0.275 109 P C -0.929 176.353 177.300 -0.029 0.000 1.227 109 P CA -0.150 62.929 63.100 -0.035 0.000 0.781 109 P CB 1.709 33.401 31.700 -0.014 0.000 0.906 110 V N 3.080 122.978 119.914 -0.027 0.000 2.488 110 V HA 0.229 4.349 4.120 -0.000 0.000 0.293 110 V C 0.195 176.281 176.094 -0.013 0.000 1.027 110 V CA -0.431 61.853 62.300 -0.026 0.000 0.862 110 V CB 1.680 33.481 31.823 -0.036 0.000 1.008 110 V HN 0.485 nan 8.190 nan 0.000 0.428 111 T N 4.441 118.991 114.554 -0.006 0.000 2.832 111 T HA 0.322 4.672 4.350 -0.000 0.000 0.296 111 T C -0.145 174.568 174.700 0.022 0.000 0.968 111 T CA -0.089 62.016 62.100 0.008 0.000 1.107 111 T CB 1.094 69.968 68.868 0.009 0.000 0.916 111 T HN 0.705 nan 8.240 nan 0.000 0.517 112 Q N 2.552 122.376 119.800 0.039 0.000 2.456 112 Q HA 0.138 4.478 4.340 -0.000 0.000 0.252 112 Q C 0.038 176.075 176.000 0.061 0.000 1.042 112 Q CA -0.604 55.246 55.803 0.079 0.000 0.766 112 Q CB 0.650 29.450 28.738 0.102 0.000 1.196 112 Q HN 0.588 nan 8.270 nan 0.000 0.504 113 D N 2.670 123.103 120.400 0.055 0.000 2.133 113 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 113 D C -0.307 176.004 176.300 0.018 0.000 0.997 113 D CA 1.607 55.625 54.000 0.030 0.000 0.840 113 D CB 0.428 41.242 40.800 0.024 0.000 0.947 113 D HN 0.374 nan 8.370 nan 0.000 0.452 114 K N -0.261 120.147 120.400 0.013 0.000 2.422 114 K HA 0.300 4.620 4.320 -0.000 0.000 0.251 114 K C -2.611 173.982 176.600 -0.012 0.000 0.933 114 K CA -1.689 54.592 56.287 -0.011 0.000 0.798 114 K CB 3.110 35.587 32.500 -0.039 0.000 1.238 114 K HN -0.210 nan 8.250 nan 0.000 0.428 115 P HA 0.098 nan 4.420 nan 0.000 0.237 115 P C -0.002 177.283 177.300 -0.025 0.000 1.788 115 P CA -0.005 63.098 63.100 0.006 0.000 1.061 115 P CB -0.025 31.682 31.700 0.011 0.000 1.967 116 L N 0.369 121.546 121.223 -0.077 0.000 2.552 116 L HA 0.251 4.591 4.340 -0.000 0.000 0.227 116 L C 1.236 178.077 176.870 -0.049 0.000 1.146 116 L CA 0.599 55.349 54.840 -0.149 0.000 0.858 116 L CB -0.525 41.273 42.059 -0.435 0.000 0.969 116 L HN 0.422 nan 8.230 nan 0.000 0.451 117 G N -1.006 107.811 108.800 0.030 0.000 2.333 117 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.330 117 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.330 117 G C -0.495 174.453 174.900 0.080 0.000 1.465 117 G CA -0.440 44.692 45.100 0.053 0.000 0.996 117 G HN -0.190 nan 8.290 nan 0.000 0.655 118 L N 1.220 122.471 121.223 0.047 0.000 2.156 118 L HA 0.285 4.625 4.340 -0.000 0.000 0.208 118 L C 2.483 179.353 176.870 -0.000 0.000 1.095 118 L CA 3.400 58.255 54.840 0.024 0.000 0.770 118 L CB -0.714 41.353 42.059 0.014 0.000 0.914 118 L HN 1.012 nan 8.230 nan 0.000 0.439 119 G N -1.652 107.154 108.800 0.010 0.000 2.394 119 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.214 119 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.214 119 G C 1.655 176.577 174.900 0.037 0.000 1.176 119 G CA 0.734 45.829 45.100 -0.008 0.000 0.786 119 G HN 0.595 nan 8.290 nan 0.000 0.533 120 H N 1.310 120.376 119.070 -0.006 0.000 2.319 120 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 120 H C 2.774 178.111 175.328 0.014 0.000 1.097 120 H CA 1.749 57.802 56.048 0.008 0.000 1.285 120 H CB -0.194 29.570 29.762 0.003 0.000 1.368 120 H HN 0.286 nan 8.280 nan 0.000 0.495 121 A N 0.615 123.453 122.820 0.030 0.000 1.883 121 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 121 A C 2.901 180.453 177.584 -0.053 0.000 1.186 121 A CA 1.908 53.935 52.037 -0.016 0.000 0.624 121 A CB -1.082 17.941 19.000 0.040 0.000 0.822 121 A HN 0.328 nan 8.150 nan 0.000 0.444 122 V N -0.057 119.837 119.914 -0.033 0.000 2.392 122 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 122 V C 2.780 178.932 176.094 0.096 0.000 1.059 122 V CA 1.963 64.261 62.300 -0.003 0.000 1.051 122 V CB -1.379 30.398 31.823 -0.078 0.000 0.658 122 V HN 0.654 nan 8.190 nan 0.000 0.455 123 G N -0.247 108.577 108.800 0.040 0.000 2.450 123 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 123 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 123 G C 1.520 176.380 174.900 -0.066 0.000 1.130 123 G CA 0.816 45.975 45.100 0.097 0.000 0.760 123 G HN 0.509 nan 8.290 nan 0.000 0.557 124 L N 0.541 121.670 121.223 -0.156 0.000 2.265 124 L HA -0.006 4.334 4.340 -0.000 0.000 0.215 124 L C 3.050 179.847 176.870 -0.121 0.000 1.117 124 L CA 0.731 55.473 54.840 -0.163 0.000 0.782 124 L CB -0.181 41.781 42.059 -0.162 0.000 0.914 124 L HN 0.300 nan 8.230 nan 0.000 0.441 125 A N -0.763 122.019 122.820 -0.064 0.000 2.238 125 A HA -0.098 4.222 4.320 -0.000 0.000 0.208 125 A C 2.134 179.624 177.584 -0.156 0.000 1.177 125 A CA 0.412 52.417 52.037 -0.053 0.000 0.804 125 A CB -0.281 18.741 19.000 0.038 0.000 0.823 125 A HN 0.430 nan 8.150 nan 0.000 0.482 126 E N 1.016 120.966 120.200 -0.415 0.000 2.048 126 E HA -0.231 4.119 4.350 -0.000 0.000 0.202 126 E C 1.820 178.161 176.600 -0.431 0.000 1.021 126 E CA 1.866 57.749 56.400 -0.861 0.000 0.825 126 E CB -0.126 28.742 29.700 -1.387 0.000 0.756 126 E HN 0.684 nan 8.360 nan 0.000 0.454 127 S N -0.689 114.837 115.700 -0.291 0.000 2.727 127 S HA 0.012 4.482 4.470 -0.000 0.000 0.226 127 S C 1.344 175.873 174.600 -0.119 0.000 0.963 127 S CA 0.400 58.493 58.200 -0.178 0.000 0.950 127 S CB 0.709 63.825 63.200 -0.139 0.000 0.779 127 S HN 0.152 nan 8.310 nan 0.000 0.532 128 V N 0.363 120.209 119.914 -0.113 0.000 3.635 128 V HA 0.335 4.454 4.120 -0.000 0.000 0.266 128 V C 0.746 176.813 176.094 -0.045 0.000 1.316 128 V CA 0.047 62.306 62.300 -0.068 0.000 1.060 128 V CB -0.180 31.607 31.823 -0.059 0.000 0.820 128 V HN 0.471 nan 8.190 nan 0.000 0.447 129 L N 0.580 121.775 121.223 -0.047 0.000 2.436 129 L HA 0.349 4.688 4.340 -0.000 0.000 0.265 129 L C 0.053 176.915 176.870 -0.014 0.000 1.168 129 L CA -0.205 54.630 54.840 -0.008 0.000 0.815 129 L CB 0.360 42.438 42.059 0.032 0.000 1.109 129 L HN 0.148 nan 8.230 nan 0.000 0.462 130 D N 0.488 120.889 120.400 0.002 0.000 2.329 130 D HA 0.039 4.679 4.640 -0.000 0.000 0.246 130 D C 0.556 176.861 176.300 0.009 0.000 1.111 130 D CA -0.337 53.663 54.000 0.000 0.000 0.941 130 D CB 1.153 41.956 40.800 0.004 0.000 1.169 130 D HN 0.432 nan 8.370 nan 0.000 0.441 131 D N 0.395 120.798 120.400 0.005 0.000 2.219 131 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 131 D C 0.985 177.296 176.300 0.018 0.000 0.970 131 D CA 0.810 54.816 54.000 0.011 0.000 0.851 131 D CB 0.136 40.938 40.800 0.004 0.000 0.943 131 D HN 0.375 nan 8.370 nan 0.000 0.488 132 D N 1.651 122.061 120.400 0.016 0.000 2.116 132 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 132 D C 0.535 176.851 176.300 0.026 0.000 0.998 132 D CA 0.819 54.830 54.000 0.018 0.000 0.836 132 D CB -0.344 40.465 40.800 0.016 0.000 0.951 132 D HN 0.431 nan 8.370 nan 0.000 0.449 133 E N 1.506 121.724 120.200 0.031 0.000 2.415 133 E HA -0.026 4.324 4.350 -0.000 0.000 0.260 133 E C 0.113 176.745 176.600 0.053 0.000 1.016 133 E CA 0.128 56.553 56.400 0.042 0.000 0.924 133 E CB 0.725 30.453 29.700 0.047 0.000 0.961 133 E HN 0.137 nan 8.360 nan 0.000 0.459 134 D N 1.663 122.093 120.400 0.051 0.000 2.366 134 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 134 D C 0.086 176.423 176.300 0.061 0.000 1.022 134 D CA 0.385 54.418 54.000 0.055 0.000 0.868 134 D CB 0.815 41.643 40.800 0.046 0.000 0.953 134 D HN 0.163 nan 8.370 nan 0.000 0.514 135 V N 0.277 120.227 119.914 0.060 0.000 3.102 135 V HA 0.383 4.503 4.120 -0.000 0.000 0.312 135 V C -1.142 174.984 176.094 0.053 0.000 1.135 135 V CA -0.748 61.584 62.300 0.052 0.000 1.022 135 V CB 2.681 34.535 31.823 0.052 0.000 1.056 135 V HN -0.269 nan 8.190 nan 0.000 0.436 136 V N 4.796 124.720 119.914 0.017 0.000 2.277 136 V HA 0.654 4.774 4.120 -0.000 0.000 0.269 136 V C 0.470 176.579 176.094 0.024 0.000 1.036 136 V CA -0.287 62.019 62.300 0.010 0.000 0.821 136 V CB 0.800 32.548 31.823 -0.125 0.000 1.052 136 V HN 1.008 nan 8.190 nan 0.000 0.462 137 A N 5.164 128.015 122.820 0.052 0.000 2.320 137 A HA 0.726 5.046 4.320 -0.000 0.000 0.287 137 A C -0.326 177.303 177.584 0.076 0.000 1.181 137 A CA -0.267 51.813 52.037 0.071 0.000 0.831 137 A CB 0.659 19.695 19.000 0.061 0.000 1.102 137 A HN 0.648 nan 8.150 nan 0.000 0.513 138 V N 4.271 124.261 119.914 0.127 0.000 2.487 138 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 138 V C -0.141 176.086 176.094 0.221 0.000 1.028 138 V CA -0.171 62.209 62.300 0.135 0.000 0.860 138 V CB 1.406 33.256 31.823 0.046 0.000 0.991 138 V HN 0.953 nan 8.190 nan 0.000 0.427 139 M N 5.657 125.344 119.600 0.146 0.000 2.190 139 M HA 0.552 5.032 4.480 -0.000 0.000 0.312 139 M C -1.053 175.322 176.300 0.125 0.000 0.990 139 M CA -0.393 54.985 55.300 0.130 0.000 0.927 139 M CB 2.086 34.734 32.600 0.079 0.000 1.571 139 M HN 0.380 nan 8.290 nan 0.000 0.427 140 L N 5.445 126.755 121.223 0.146 0.000 2.281 140 L HA 0.290 4.630 4.340 -0.000 0.000 0.285 140 L C -1.302 175.624 176.870 0.092 0.000 1.074 140 L CA -1.526 53.390 54.840 0.127 0.000 0.817 140 L CB 0.575 42.730 42.059 0.161 0.000 1.168 140 L HN 0.450 nan 8.230 nan 0.000 0.434 141 P HA -0.089 nan 4.420 nan 0.000 0.242 141 P C 0.152 177.487 177.300 0.059 0.000 1.197 141 P CA 0.581 63.719 63.100 0.063 0.000 0.765 141 P CB 0.077 31.808 31.700 0.052 0.000 0.936 142 D N -1.711 118.738 120.400 0.081 0.000 2.501 142 D HA 0.149 4.789 4.640 -0.000 0.000 0.226 142 D C -0.493 175.884 176.300 0.128 0.000 1.198 142 D CA -0.318 53.742 54.000 0.101 0.000 0.830 142 D CB -0.197 40.675 40.800 0.121 0.000 1.014 142 D HN -0.081 nan 8.370 nan 0.000 0.496 143 D N 0.513 120.977 120.400 0.107 0.000 2.936 143 D HA 0.329 4.969 4.640 -0.000 0.000 0.238 143 D C -1.011 175.340 176.300 0.085 0.000 1.248 143 D CA -0.434 53.627 54.000 0.102 0.000 0.903 143 D CB 1.796 42.637 40.800 0.068 0.000 1.544 143 D HN 0.004 nan 8.370 nan 0.000 0.543 144 L N 2.704 123.999 121.223 0.119 0.000 2.296 144 L HA 0.569 4.909 4.340 -0.000 0.000 0.286 144 L C -0.352 176.556 176.870 0.063 0.000 1.023 144 L CA -1.134 53.780 54.840 0.123 0.000 0.812 144 L CB 2.016 44.217 42.059 0.237 0.000 1.223 144 L HN 0.098 nan 8.230 nan 0.000 0.421 145 V N 5.466 125.366 119.914 -0.024 0.000 2.350 145 V HA 0.458 4.578 4.120 -0.000 0.000 0.285 145 V C -0.047 175.973 176.094 -0.123 0.000 1.014 145 V CA -0.304 61.870 62.300 -0.209 0.000 0.831 145 V CB 1.691 33.295 31.823 -0.363 0.000 1.000 145 V HN 0.525 nan 8.190 nan 0.000 0.433 146 L N 7.536 128.757 121.223 -0.002 0.000 2.362 146 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 146 L C -2.304 174.694 176.870 0.213 0.000 1.002 146 L CA -1.866 53.043 54.840 0.115 0.000 0.818 146 L CB 2.708 44.863 42.059 0.160 0.000 1.298 146 L HN 0.385 nan 8.230 nan 0.000 0.420 147 P HA 0.136 nan 4.420 nan 0.000 0.274 147 P C -0.567 176.775 177.300 0.069 0.000 1.256 147 P CA -0.471 62.689 63.100 0.099 0.000 0.795 147 P CB 0.326 32.073 31.700 0.078 0.000 1.038 148 T N -3.255 111.337 114.554 0.062 0.000 2.932 148 T HA 0.404 4.754 4.350 -0.000 0.000 0.312 148 T C 1.121 175.839 174.700 0.031 0.000 1.071 148 T CA 0.496 62.619 62.100 0.038 0.000 1.128 148 T CB -0.103 68.795 68.868 0.050 0.000 0.984 148 T HN 0.840 nan 8.240 nan 0.000 0.549 149 G N 0.312 109.121 108.800 0.015 0.000 2.273 149 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.162 149 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.162 149 G C 0.696 175.602 174.900 0.010 0.000 1.006 149 G CA 0.069 45.180 45.100 0.018 0.000 0.704 149 G HN 0.889 nan 8.290 nan 0.000 0.487 150 V N 1.817 121.722 119.914 -0.015 0.000 2.490 150 V HA -0.128 3.992 4.120 -0.000 0.000 0.250 150 V C 2.741 178.828 176.094 -0.011 0.000 1.061 150 V CA 2.718 65.005 62.300 -0.022 0.000 1.064 150 V CB -0.295 31.471 31.823 -0.095 0.000 0.670 150 V HN 0.468 nan 8.190 nan 0.000 0.461 151 M N -0.860 118.736 119.600 -0.007 0.000 2.229 151 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 151 M C 2.018 178.327 176.300 0.016 0.000 1.063 151 M CA 1.666 56.971 55.300 0.008 0.000 1.114 151 M CB -1.051 31.559 32.600 0.016 0.000 1.387 151 M HN 0.482 nan 8.290 nan 0.000 0.420 152 E N 0.227 120.436 120.200 0.016 0.000 2.051 152 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 152 E C 2.180 178.790 176.600 0.016 0.000 0.991 152 E CA 1.106 57.517 56.400 0.017 0.000 0.799 152 E CB -0.102 29.609 29.700 0.017 0.000 0.748 152 E HN 0.521 nan 8.360 nan 0.000 0.449 153 R N 0.310 120.820 120.500 0.016 0.000 2.073 153 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 153 R C 2.433 178.743 176.300 0.018 0.000 1.134 153 R CA 1.476 57.586 56.100 0.016 0.000 0.952 153 R CB -0.339 29.973 30.300 0.021 0.000 0.850 153 R HN 0.184 nan 8.270 nan 0.000 0.433 154 M N 0.541 120.151 119.600 0.017 0.000 2.149 154 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 154 M C 2.550 178.871 176.300 0.035 0.000 1.064 154 M CA 1.796 57.110 55.300 0.023 0.000 1.102 154 M CB -0.385 32.224 32.600 0.016 0.000 1.369 154 M HN 0.280 nan 8.290 nan 0.000 0.408 155 A N 0.017 122.855 122.820 0.029 0.000 1.877 155 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 155 A C 2.005 179.603 177.584 0.023 0.000 1.186 155 A CA 1.665 53.720 52.037 0.030 0.000 0.620 155 A CB -0.749 18.266 19.000 0.024 0.000 0.822 155 A HN 0.543 nan 8.150 nan 0.000 0.443 156 Q N -0.524 119.284 119.800 0.013 0.000 2.077 156 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 156 Q C 2.159 178.158 176.000 -0.002 0.000 0.989 156 Q CA 1.944 57.746 55.803 -0.002 0.000 0.853 156 Q CB -0.452 28.282 28.738 -0.005 0.000 0.907 156 Q HN 0.498 nan 8.270 nan 0.000 0.418 157 V N 0.701 120.634 119.914 0.031 0.000 2.332 157 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 157 V C 2.306 178.477 176.094 0.128 0.000 1.055 157 V CA 1.887 64.239 62.300 0.087 0.000 1.038 157 V CB -0.579 31.300 31.823 0.094 0.000 0.651 157 V HN 0.319 nan 8.190 nan 0.000 0.450 158 R N -0.281 120.275 120.500 0.094 0.000 2.075 158 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 158 R C 2.421 178.757 176.300 0.060 0.000 1.126 158 R CA 1.506 57.668 56.100 0.103 0.000 0.963 158 R CB -0.491 29.858 30.300 0.082 0.000 0.858 158 R HN 0.514 nan 8.270 nan 0.000 0.435 159 A N 1.843 124.674 122.820 0.018 0.000 1.873 159 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 159 A C 1.785 179.326 177.584 -0.070 0.000 1.193 159 A CA 2.019 54.045 52.037 -0.018 0.000 0.629 159 A CB -0.632 18.352 19.000 -0.028 0.000 0.826 159 A HN 0.666 nan 8.150 nan 0.000 0.447 160 E N -2.408 117.705 120.200 -0.145 0.000 2.463 160 E HA 0.151 4.501 4.350 -0.000 0.000 0.191 160 E C 0.431 176.671 176.600 -0.601 0.000 1.083 160 E CA 0.386 56.569 56.400 -0.362 0.000 0.872 160 E CB -0.203 29.223 29.700 -0.457 0.000 0.966 160 E HN 0.649 nan 8.360 nan 0.000 0.491 161 F N -0.347 119.563 119.950 -0.067 0.000 2.995 161 F HA 0.280 4.807 4.527 -0.000 0.000 0.382 161 F C 1.002 176.799 175.800 -0.005 0.000 1.019 161 F CA 0.071 58.042 58.000 -0.049 0.000 1.078 161 F CB 1.213 40.148 39.000 -0.109 0.000 1.192 161 F HN 0.194 nan 8.300 nan 0.000 0.553 162 G N 1.038 109.922 108.800 0.141 0.000 2.953 162 G HA2 0.285 4.245 3.960 -0.000 0.000 0.421 162 G HA3 0.285 4.245 3.960 -0.000 0.000 0.421 162 G C 0.479 175.428 174.900 0.082 0.000 1.531 162 G CA -0.209 44.947 45.100 0.093 0.000 0.971 162 G HN 1.392 nan 8.290 nan 0.000 0.558 163 G N -1.043 107.789 108.800 0.055 0.000 2.466 163 G HA2 0.346 4.306 3.960 -0.000 0.000 0.218 163 G HA3 0.346 4.306 3.960 -0.000 0.000 0.218 163 G C 0.074 175.047 174.900 0.121 0.000 1.237 163 G CA 0.537 45.601 45.100 -0.061 0.000 0.954 163 G HN 2.247 nan 8.290 nan 0.000 0.580 164 S N -0.952 114.818 115.700 0.117 0.000 2.503 164 S HA 0.739 5.209 4.470 -0.000 0.000 0.301 164 S C -0.345 174.326 174.600 0.119 0.000 1.087 164 S CA -0.313 58.004 58.200 0.195 0.000 1.042 164 S CB 2.016 65.392 63.200 0.293 0.000 1.043 164 S HN 1.289 nan 8.310 nan 0.000 0.489 165 V N 3.741 123.723 119.914 0.114 0.000 2.577 165 V HA 0.562 4.681 4.120 -0.000 0.000 0.303 165 V C -0.942 175.186 176.094 0.058 0.000 1.042 165 V CA -0.635 61.711 62.300 0.075 0.000 0.872 165 V CB 1.386 33.254 31.823 0.075 0.000 0.998 165 V HN 0.663 nan 8.190 nan 0.000 0.423 166 L N 3.403 124.623 121.223 -0.005 0.000 2.286 166 L HA 0.738 5.078 4.340 -0.000 0.000 0.265 166 L C -0.322 176.476 176.870 -0.119 0.000 1.012 166 L CA -0.233 54.577 54.840 -0.051 0.000 0.818 166 L CB 1.921 44.024 42.059 0.073 0.000 1.337 166 L HN 0.788 nan 8.230 nan 0.000 0.438 167 C N 1.141 120.366 119.300 -0.125 0.000 2.408 167 C HA 0.937 5.397 4.460 -0.000 0.000 0.321 167 C C -0.067 174.902 174.990 -0.034 0.000 1.245 167 C CA -0.395 58.564 59.018 -0.097 0.000 1.523 167 C CB -0.057 27.618 27.740 -0.108 0.000 2.178 167 C HN 0.888 nan 8.230 nan 0.000 0.488 168 A N 4.425 127.234 122.820 -0.018 0.000 2.350 168 A HA 0.932 5.252 4.320 -0.000 0.000 0.318 168 A C -0.578 177.042 177.584 0.059 0.000 1.132 168 A CA -0.224 51.870 52.037 0.095 0.000 0.811 168 A CB 1.487 20.546 19.000 0.100 0.000 1.313 168 A HN 1.969 nan 8.150 nan 0.000 0.454 169 V N -1.437 118.508 119.914 0.053 0.000 2.925 169 V HA 0.634 4.754 4.120 -0.000 0.000 0.311 169 V C -0.374 175.736 176.094 0.028 0.000 1.104 169 V CA -0.790 61.530 62.300 0.034 0.000 0.954 169 V CB 1.459 33.296 31.823 0.023 0.000 1.022 169 V HN 1.003 nan 8.190 nan 0.000 0.427 170 E N 1.439 121.651 120.200 0.020 0.000 2.373 170 E HA 0.579 4.929 4.350 -0.000 0.000 0.267 170 E C -1.286 175.331 176.600 0.028 0.000 1.032 170 E CA -0.202 56.214 56.400 0.027 0.000 0.889 170 E CB 1.694 31.402 29.700 0.013 0.000 0.984 170 E HN 0.683 nan 8.360 nan 0.000 0.425 171 V N 2.495 122.438 119.914 0.049 0.000 3.007 171 V HA 0.198 4.318 4.120 -0.000 0.000 0.311 171 V C -0.338 175.795 176.094 0.065 0.000 1.120 171 V CA -0.736 61.605 62.300 0.069 0.000 0.980 171 V CB 2.512 34.404 31.823 0.114 0.000 1.033 171 V HN 0.735 nan 8.190 nan 0.000 0.429 172 S N 1.427 117.164 115.700 0.062 0.000 2.593 172 S HA 0.127 4.597 4.470 -0.000 0.000 0.269 172 S C 1.205 175.832 174.600 0.044 0.000 1.334 172 S CA -0.307 57.920 58.200 0.044 0.000 1.015 172 S CB 0.754 63.977 63.200 0.038 0.000 0.912 172 S HN 0.823 nan 8.310 nan 0.000 0.541 173 E N 1.358 121.575 120.200 0.029 0.000 2.114 173 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 173 E C 2.211 178.819 176.600 0.014 0.000 1.008 173 E CA 1.396 57.808 56.400 0.020 0.000 0.810 173 E CB -0.286 29.421 29.700 0.012 0.000 0.739 173 E HN 0.727 nan 8.360 nan 0.000 0.456 174 A N 1.257 124.084 122.820 0.012 0.000 2.032 174 A HA -0.202 4.117 4.320 -0.000 0.000 0.221 174 A C 1.450 179.027 177.584 -0.012 0.000 1.165 174 A CA 1.743 53.780 52.037 -0.000 0.000 0.645 174 A CB -0.099 18.903 19.000 0.004 0.000 0.807 174 A HN 0.105 nan 8.150 nan 0.000 0.453 175 D N -1.218 119.190 120.400 0.012 0.000 2.407 175 D HA 0.067 4.707 4.640 -0.000 0.000 0.208 175 D C 2.026 178.315 176.300 -0.018 0.000 1.083 175 D CA 0.878 54.879 54.000 0.001 0.000 0.844 175 D CB 0.207 41.089 40.800 0.136 0.000 0.967 175 D HN 0.374 nan 8.370 nan 0.000 0.506 176 V N -0.786 119.140 119.914 0.021 0.000 2.392 176 V HA -0.205 3.914 4.120 -0.000 0.000 0.249 176 V C 1.987 178.060 176.094 -0.036 0.000 1.059 176 V CA 1.744 64.068 62.300 0.039 0.000 1.051 176 V CB -0.887 30.957 31.823 0.035 0.000 0.658 176 V HN -0.041 nan 8.190 nan 0.000 0.455 177 S N -0.057 115.591 115.700 -0.087 0.000 2.469 177 S HA -0.053 4.417 4.470 -0.000 0.000 0.238 177 S C 1.751 176.240 174.600 -0.184 0.000 0.998 177 S CA 1.578 59.714 58.200 -0.107 0.000 0.957 177 S CB -0.367 62.780 63.200 -0.090 0.000 0.764 177 S HN 0.745 nan 8.310 nan 0.000 0.514 178 K N -0.486 119.693 120.400 -0.368 0.000 2.393 178 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 178 K C -0.298 175.957 176.600 -0.575 0.000 1.026 178 K CA 0.412 56.348 56.287 -0.585 0.000 1.064 178 K CB 0.333 32.195 32.500 -1.063 0.000 0.833 178 K HN 0.407 nan 8.250 nan 0.000 0.521 179 Y N -1.031 119.251 120.300 -0.030 0.000 2.705 179 Y HA 0.432 4.982 4.550 -0.000 0.000 0.332 179 Y C 0.625 176.470 175.900 -0.092 0.000 1.157 179 Y CA -1.813 56.259 58.100 -0.048 0.000 1.091 179 Y CB 1.216 39.648 38.460 -0.047 0.000 1.301 179 Y HN -0.176 nan 8.280 nan 0.000 0.488 180 G N 1.732 110.565 108.800 0.056 0.000 2.370 180 G HA2 0.509 4.469 3.960 -0.000 0.000 0.272 180 G HA3 0.509 4.469 3.960 -0.000 0.000 0.272 180 G C -0.945 173.761 174.900 -0.324 0.000 1.208 180 G CA -0.283 44.728 45.100 -0.148 0.000 0.856 180 G HN 0.291 nan 8.290 nan 0.000 0.500 181 I N 2.052 122.437 120.570 -0.309 0.000 2.433 181 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 181 I C -0.424 175.515 176.117 -0.297 0.000 1.001 181 I CA -0.818 60.322 61.300 -0.266 0.000 1.119 181 I CB 1.571 39.532 38.000 -0.066 0.000 1.289 181 I HN 0.303 nan 8.210 nan 0.000 0.438 182 F N 3.059 123.020 119.950 0.018 0.000 2.370 182 F HA 0.319 4.846 4.527 -0.000 0.000 0.324 182 F C 0.885 176.684 175.800 -0.001 0.000 1.116 182 F CA -0.474 57.528 58.000 0.004 0.000 1.123 182 F CB 0.929 39.923 39.000 -0.008 0.000 1.238 182 F HN 0.451 nan 8.300 nan 0.000 0.536 183 E N 3.015 123.336 120.200 0.201 0.000 2.114 183 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 183 E C -0.920 175.725 176.600 0.075 0.000 0.896 183 E CA -0.444 56.017 56.400 0.101 0.000 0.750 183 E CB 0.674 30.410 29.700 0.059 0.000 1.121 183 E HN 0.468 nan 8.360 nan 0.000 0.413 184 I N 3.990 124.591 120.570 0.051 0.000 2.575 184 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 184 I C 1.240 177.351 176.117 -0.009 0.000 1.085 184 I CA 0.379 61.683 61.300 0.007 0.000 1.403 184 I CB 1.298 39.298 38.000 0.000 0.000 1.409 184 I HN 0.794 nan 8.210 nan 0.000 0.557 185 E N 4.532 124.711 120.200 -0.035 0.000 2.288 185 E HA 0.317 4.667 4.350 -0.000 0.000 0.200 185 E C 0.064 176.644 176.600 -0.033 0.000 0.880 185 E CA 0.211 56.589 56.400 -0.036 0.000 0.971 185 E CB 0.910 30.576 29.700 -0.057 0.000 0.954 185 E HN 0.769 nan 8.360 nan 0.000 0.489 186 A N 0.744 123.538 122.820 -0.043 0.000 2.610 186 A HA 0.471 4.791 4.320 -0.000 0.000 0.291 186 A C -1.671 175.899 177.584 -0.023 0.000 1.086 186 A CA -0.848 51.173 52.037 -0.026 0.000 0.677 186 A CB 1.249 20.238 19.000 -0.019 0.000 1.278 186 A HN 0.169 nan 8.150 nan 0.000 0.414 187 D N 0.248 120.643 120.400 -0.008 0.000 2.506 187 D HA 0.687 5.327 4.640 -0.000 0.000 0.272 187 D C 0.666 176.974 176.300 0.013 0.000 1.214 187 D CA 0.545 54.543 54.000 -0.003 0.000 1.067 187 D CB 0.965 41.765 40.800 0.001 0.000 1.117 187 D HN 0.818 nan 8.370 nan 0.000 0.578 188 T N -4.066 110.502 114.554 0.024 0.000 2.654 188 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 188 T C 0.795 175.524 174.700 0.049 0.000 1.062 188 T CA -0.790 61.348 62.100 0.064 0.000 1.041 188 T CB 1.501 70.437 68.868 0.113 0.000 1.417 188 T HN 0.209 nan 8.240 nan 0.000 0.510 189 K N 0.160 120.595 120.400 0.059 0.000 2.218 189 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 189 K C -0.418 176.193 176.600 0.018 0.000 1.046 189 K CA 1.354 57.658 56.287 0.028 0.000 0.933 189 K CB -0.167 32.343 32.500 0.016 0.000 0.728 189 K HN 0.509 nan 8.250 nan 0.000 0.454 190 D N -1.114 119.301 120.400 0.024 0.000 2.278 190 D HA 0.021 4.661 4.640 -0.000 0.000 0.245 190 D C 0.637 176.940 176.300 0.005 0.000 1.052 190 D CA -0.108 53.899 54.000 0.012 0.000 0.834 190 D CB 1.986 42.793 40.800 0.012 0.000 1.194 190 D HN 0.018 nan 8.370 nan 0.000 0.481 191 S N 1.344 117.043 115.700 -0.002 0.000 2.419 191 S HA -0.208 4.262 4.470 -0.000 0.000 0.233 191 S C 1.060 175.651 174.600 -0.014 0.000 1.016 191 S CA 0.935 59.130 58.200 -0.008 0.000 0.974 191 S CB -0.106 63.088 63.200 -0.010 0.000 0.786 191 S HN 0.531 nan 8.310 nan 0.000 0.492 192 D N 1.044 121.436 120.400 -0.013 0.000 2.355 192 D HA 0.047 4.687 4.640 -0.000 0.000 0.218 192 D C 0.242 176.527 176.300 -0.025 0.000 1.004 192 D CA 0.099 54.088 54.000 -0.018 0.000 0.880 192 D CB -0.261 40.532 40.800 -0.011 0.000 0.911 192 D HN 0.381 nan 8.370 nan 0.000 0.528 193 V N 1.162 121.064 119.914 -0.020 0.000 2.357 193 V HA 0.301 4.421 4.120 -0.000 0.000 0.284 193 V C 0.016 176.087 176.094 -0.038 0.000 1.018 193 V CA -0.818 61.465 62.300 -0.030 0.000 0.841 193 V CB 1.753 33.572 31.823 -0.006 0.000 0.991 193 V HN -0.046 nan 8.190 nan 0.000 0.437 194 K N 3.436 123.802 120.400 -0.057 0.000 2.318 194 K HA 0.568 4.888 4.320 -0.000 0.000 0.249 194 K C -0.776 175.797 176.600 -0.045 0.000 0.942 194 K CA -1.013 55.241 56.287 -0.055 0.000 0.808 194 K CB 3.119 35.570 32.500 -0.082 0.000 1.189 194 K HN 0.489 nan 8.250 nan 0.000 0.428 195 K N 1.388 121.751 120.400 -0.062 0.000 2.174 195 K HA 0.269 4.589 4.320 -0.000 0.000 0.275 195 K C -0.273 176.171 176.600 -0.259 0.000 1.015 195 K CA -0.606 55.493 56.287 -0.314 0.000 0.933 195 K CB 1.051 33.356 32.500 -0.325 0.000 1.025 195 K HN 0.484 nan 8.250 nan 0.000 0.463 196 V N 0.977 120.709 119.914 -0.303 0.000 2.667 196 V HA 0.457 4.577 4.120 -0.000 0.000 0.308 196 V C 0.227 176.262 176.094 -0.097 0.000 1.048 196 V CA -0.530 61.681 62.300 -0.149 0.000 0.928 196 V CB 1.696 33.464 31.823 -0.092 0.000 1.004 196 V HN 0.989 nan 8.190 nan 0.000 0.444 197 K N 2.068 122.451 120.400 -0.029 0.000 2.373 197 K HA 0.609 4.929 4.320 -0.000 0.000 0.200 197 K C 0.401 177.012 176.600 0.019 0.000 1.054 197 K CA 0.580 56.859 56.287 -0.014 0.000 1.065 197 K CB 0.696 33.187 32.500 -0.016 0.000 0.886 197 K HN 1.291 nan 8.250 nan 0.000 0.546 198 G N 0.967 109.799 108.800 0.053 0.000 2.489 198 G HA2 0.416 4.376 3.960 -0.000 0.000 0.291 198 G HA3 0.416 4.376 3.960 -0.000 0.000 0.291 198 G C -2.159 172.803 174.900 0.104 0.000 1.487 198 G CA -0.816 44.321 45.100 0.061 0.000 0.795 198 G HN 0.090 nan 8.290 nan 0.000 0.513 199 M N 1.301 120.939 119.600 0.063 0.000 2.324 199 M HA 0.661 5.141 4.480 -0.000 0.000 0.288 199 M C -1.728 174.553 176.300 -0.031 0.000 1.097 199 M CA -0.946 54.359 55.300 0.008 0.000 0.928 199 M CB 2.330 34.942 32.600 0.020 0.000 1.648 199 M HN 0.735 nan 8.290 nan 0.000 0.460 200 V N 3.702 123.573 119.914 -0.070 0.000 2.656 200 V HA 0.561 4.681 4.120 -0.000 0.000 0.307 200 V C -1.241 174.814 176.094 -0.065 0.000 1.051 200 V CA -0.354 61.918 62.300 -0.048 0.000 0.893 200 V CB 2.192 33.998 31.823 -0.029 0.000 0.999 200 V HN 0.924 nan 8.190 nan 0.000 0.426 201 E N 5.223 125.399 120.200 -0.041 0.000 2.152 201 E HA 0.394 4.744 4.350 -0.000 0.000 0.285 201 E C 0.070 176.654 176.600 -0.027 0.000 1.043 201 E CA 0.126 56.507 56.400 -0.031 0.000 0.839 201 E CB 0.450 30.141 29.700 -0.014 0.000 1.069 201 E HN 0.613 nan 8.360 nan 0.000 0.399 202 K N 3.259 123.642 120.400 -0.028 0.000 3.257 202 K HA -0.140 4.180 4.320 -0.000 0.000 0.270 202 K C -2.238 174.340 176.600 -0.037 0.000 0.984 202 K CA 0.547 56.810 56.287 -0.040 0.000 0.739 202 K CB -1.383 31.090 32.500 -0.045 0.000 1.351 202 K HN 0.534 nan 8.250 nan 0.000 0.463 203 P HA 0.124 nan 4.420 nan 0.000 0.274 203 P C -0.115 177.170 177.300 -0.025 0.000 1.237 203 P CA -0.190 62.896 63.100 -0.024 0.000 0.793 203 P CB 0.790 32.479 31.700 -0.018 0.000 0.977 204 A N 1.835 124.642 122.820 -0.020 0.000 2.366 204 A HA 0.169 4.489 4.320 -0.000 0.000 0.249 204 A C 1.752 179.328 177.584 -0.014 0.000 1.084 204 A CA -0.409 51.616 52.037 -0.020 0.000 0.794 204 A CB -0.660 18.330 19.000 -0.016 0.000 1.034 204 A HN 0.544 nan 8.150 nan 0.000 0.491 205 I N 0.583 121.146 120.570 -0.013 0.000 2.118 205 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 205 I C 2.433 178.549 176.117 -0.002 0.000 1.070 205 I CA 1.963 63.259 61.300 -0.006 0.000 1.327 205 I CB -0.513 37.484 38.000 -0.006 0.000 1.034 205 I HN 0.833 nan 8.210 nan 0.000 0.405 206 E N 0.739 120.937 120.200 -0.004 0.000 2.130 206 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 206 E C 1.210 177.810 176.600 -0.000 0.000 0.998 206 E CA 1.562 57.961 56.400 -0.002 0.000 0.806 206 E CB -0.722 28.976 29.700 -0.003 0.000 0.738 206 E HN 0.563 nan 8.360 nan 0.000 0.459 207 D N 1.220 121.619 120.400 -0.002 0.000 2.355 207 D HA 0.129 4.768 4.640 -0.000 0.000 0.218 207 D C 0.312 176.612 176.300 0.000 0.000 1.004 207 D CA 0.519 54.518 54.000 -0.002 0.000 0.880 207 D CB 0.026 40.823 40.800 -0.005 0.000 0.911 207 D HN 0.177 nan 8.370 nan 0.000 0.528 208 A N 2.216 125.038 122.820 0.003 0.000 2.454 208 A HA 0.271 4.591 4.320 -0.000 0.000 0.260 208 A C -1.222 176.371 177.584 0.015 0.000 1.106 208 A CA -0.825 51.217 52.037 0.007 0.000 0.780 208 A CB 0.538 19.545 19.000 0.011 0.000 1.044 208 A HN -0.051 nan 8.150 nan 0.000 0.498 209 P HA 0.067 nan 4.420 nan 0.000 0.249 209 P C 0.141 177.465 177.300 0.039 0.000 1.229 209 P CA 0.969 64.085 63.100 0.027 0.000 0.788 209 P CB 0.118 31.836 31.700 0.030 0.000 1.072 210 S N -1.330 114.397 115.700 0.045 0.000 2.694 210 S HA 0.459 4.929 4.470 -0.000 0.000 0.273 210 S C -0.265 174.369 174.600 0.057 0.000 1.180 210 S CA -0.811 57.424 58.200 0.057 0.000 0.864 210 S CB 1.001 64.253 63.200 0.088 0.000 1.198 210 S HN -0.227 nan 8.310 nan 0.000 0.499 211 R N 0.213 120.752 120.500 0.064 0.000 2.629 211 R HA 0.447 4.787 4.340 -0.000 0.000 0.386 211 R C -0.937 175.413 176.300 0.084 0.000 1.071 211 R CA -0.085 56.053 56.100 0.063 0.000 1.104 211 R CB -0.377 29.951 30.300 0.047 0.000 1.370 211 R HN 0.613 nan 8.270 nan 0.000 0.574 212 L N 1.324 122.620 121.223 0.121 0.000 2.262 212 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 212 L C 0.119 177.129 176.870 0.233 0.000 1.035 212 L CA -0.693 54.259 54.840 0.187 0.000 0.820 212 L CB 1.620 43.812 42.059 0.222 0.000 1.204 212 L HN -0.030 nan 8.230 nan 0.000 0.424 213 A N 3.110 126.013 122.820 0.138 0.000 2.312 213 A HA 0.830 5.150 4.320 -0.000 0.000 0.328 213 A C 0.015 177.614 177.584 0.025 0.000 1.158 213 A CA -0.520 51.520 52.037 0.006 0.000 0.821 213 A CB 1.278 20.235 19.000 -0.070 0.000 1.170 213 A HN 0.723 nan 8.150 nan 0.000 0.490 214 A N 1.789 124.523 122.820 -0.144 0.000 2.409 214 A HA 0.563 4.883 4.320 -0.000 0.000 0.267 214 A C 0.868 178.354 177.584 -0.164 0.000 1.127 214 A CA 0.385 52.402 52.037 -0.034 0.000 0.795 214 A CB -0.461 18.450 19.000 -0.149 0.000 1.061 214 A HN 1.428 nan 8.150 nan 0.000 0.502 215 T N -0.024 114.439 114.554 -0.152 0.000 2.881 215 T HA 0.547 4.897 4.350 -0.000 0.000 0.278 215 T C 0.709 175.270 174.700 -0.232 0.000 0.982 215 T CA -0.002 61.981 62.100 -0.194 0.000 0.989 215 T CB 1.392 70.165 68.868 -0.159 0.000 1.058 215 T HN 1.021 nan 8.240 nan 0.000 0.529 216 G N 1.361 110.078 108.800 -0.139 0.000 3.458 216 G HA2 0.430 4.390 3.960 -0.000 0.000 0.256 216 G HA3 0.430 4.390 3.960 -0.000 0.000 0.256 216 G C -0.138 174.697 174.900 -0.109 0.000 0.938 216 G CA -0.651 44.408 45.100 -0.069 0.000 1.890 216 G HN 0.461 nan 8.290 nan 0.000 0.639 217 R N 0.566 120.822 120.500 -0.407 0.000 2.533 217 R HA 0.444 4.784 4.340 -0.000 0.000 0.288 217 R C -1.775 174.281 176.300 -0.408 0.000 1.039 217 R CA -0.740 55.229 56.100 -0.218 0.000 0.909 217 R CB 1.875 32.093 30.300 -0.136 0.000 1.195 217 R HN 0.334 nan 8.270 nan 0.000 0.438 218 Y N 1.649 121.965 120.300 0.028 0.000 2.513 218 Y HA 0.484 5.034 4.550 -0.000 0.000 0.340 218 Y C -0.154 175.758 175.900 0.021 0.000 1.055 218 Y CA -0.811 57.307 58.100 0.031 0.000 1.020 218 Y CB 2.259 40.734 38.460 0.024 0.000 1.301 218 Y HN 0.313 nan 8.280 nan 0.000 0.453 219 L N 4.669 125.998 121.223 0.176 0.000 2.417 219 L HA 0.503 4.843 4.340 -0.000 0.000 0.259 219 L C -1.250 175.685 176.870 0.108 0.000 1.023 219 L CA -0.214 54.694 54.840 0.113 0.000 0.901 219 L CB 0.689 42.797 42.059 0.082 0.000 1.227 219 L HN 0.477 nan 8.230 nan 0.000 0.454 220 L N 1.566 122.830 121.223 0.067 0.000 2.309 220 L HA 0.443 4.783 4.340 -0.000 0.000 0.282 220 L C 0.235 177.096 176.870 -0.013 0.000 1.036 220 L CA -0.716 54.138 54.840 0.022 0.000 0.806 220 L CB 1.650 43.659 42.059 -0.083 0.000 1.220 220 L HN 0.393 nan 8.230 nan 0.000 0.429 221 D N 1.914 122.333 120.400 0.032 0.000 2.423 221 D HA -0.011 4.629 4.640 -0.000 0.000 0.238 221 D C 1.032 177.267 176.300 -0.107 0.000 1.142 221 D CA 0.148 54.165 54.000 0.029 0.000 0.884 221 D CB 1.037 41.932 40.800 0.159 0.000 1.199 221 D HN 0.399 nan 8.370 nan 0.000 0.438 222 R N 2.246 122.715 120.500 -0.051 0.000 2.355 222 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 222 R C 1.448 177.704 176.300 -0.074 0.000 1.107 222 R CA 0.674 56.745 56.100 -0.048 0.000 1.021 222 R CB 0.125 30.499 30.300 0.124 0.000 0.852 222 R HN 0.429 nan 8.270 nan 0.000 0.475 223 K N 0.419 120.744 120.400 -0.124 0.000 2.439 223 K HA -0.079 4.241 4.320 -0.000 0.000 0.197 223 K C 1.574 178.061 176.600 -0.188 0.000 1.041 223 K CA 0.711 56.917 56.287 -0.134 0.000 0.970 223 K CB -0.018 32.359 32.500 -0.204 0.000 0.773 223 K HN 0.166 nan 8.250 nan 0.000 0.479 224 I N -1.019 119.364 120.570 -0.312 0.000 2.493 224 I HA -0.159 4.011 4.170 -0.000 0.000 0.254 224 I C 1.582 177.572 176.117 -0.211 0.000 1.160 224 I CA 1.212 62.330 61.300 -0.303 0.000 1.445 224 I CB -0.695 37.072 38.000 -0.389 0.000 1.086 224 I HN -0.110 nan 8.210 nan 0.000 0.433 225 F N 2.238 122.150 119.950 -0.063 0.000 2.075 225 F HA -0.170 4.357 4.527 0.000 0.000 0.297 225 F C 2.270 178.041 175.800 -0.047 0.000 1.113 225 F CA 1.577 59.544 58.000 -0.056 0.000 1.218 225 F CB -1.233 37.737 39.000 -0.050 0.000 0.984 225 F HN 0.132 nan 8.300 nan 0.000 0.472 226 D N 0.447 120.929 120.400 0.136 0.000 2.092 226 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 226 D C 2.305 178.618 176.300 0.023 0.000 0.994 226 D CA 1.608 55.645 54.000 0.061 0.000 0.828 226 D CB -1.194 39.627 40.800 0.035 0.000 0.963 226 D HN 0.247 nan 8.370 nan 0.000 0.450 227 A N 0.564 123.375 122.820 -0.016 0.000 1.933 227 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 227 A C 2.364 179.942 177.584 -0.009 0.000 1.175 227 A CA 0.959 52.979 52.037 -0.028 0.000 0.628 227 A CB -0.904 18.056 19.000 -0.068 0.000 0.814 227 A HN 0.225 nan 8.150 nan 0.000 0.444 228 L N -1.359 119.863 121.223 -0.000 0.000 2.191 228 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 228 L C 2.723 179.618 176.870 0.041 0.000 1.103 228 L CA 1.205 56.057 54.840 0.020 0.000 0.769 228 L CB -0.307 41.772 42.059 0.034 0.000 0.908 228 L HN 0.329 nan 8.230 nan 0.000 0.438 229 R N -0.790 119.737 120.500 0.045 0.000 2.193 229 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 229 R C 2.257 178.574 176.300 0.030 0.000 1.055 229 R CA 0.647 56.773 56.100 0.042 0.000 0.995 229 R CB 0.055 30.377 30.300 0.037 0.000 0.893 229 R HN 0.319 nan 8.270 nan 0.000 0.459 230 R N 0.498 121.010 120.500 0.021 0.000 2.128 230 R HA 0.128 4.468 4.340 -0.000 0.000 0.211 230 R C 1.061 177.367 176.300 0.010 0.000 1.067 230 R CA 0.155 56.263 56.100 0.013 0.000 1.010 230 R CB -0.214 30.091 30.300 0.007 0.000 0.922 230 R HN 0.175 nan 8.270 nan 0.000 0.457 231 I N 1.157 121.733 120.570 0.009 0.000 2.892 231 I HA 0.031 4.201 4.170 -0.000 0.000 0.287 231 I C 0.370 176.492 176.117 0.010 0.000 1.205 231 I CA -0.206 61.098 61.300 0.007 0.000 1.409 231 I CB 0.501 38.503 38.000 0.004 0.000 1.367 231 I HN -0.065 nan 8.210 nan 0.000 0.597 232 T N 1.777 116.335 114.554 0.005 0.000 2.927 232 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 232 T C -2.338 172.363 174.700 0.002 0.000 0.998 232 T CA -1.752 60.350 62.100 0.003 0.000 1.019 232 T CB 0.895 69.763 68.868 0.000 0.000 1.061 232 T HN 0.504 nan 8.240 nan 0.000 0.518 233 P HA 0.351 nan 4.420 nan 0.000 0.269 233 P C 0.406 177.703 177.300 -0.005 0.000 1.217 233 P CA -0.001 63.096 63.100 -0.005 0.000 0.783 233 P CB 0.288 31.981 31.700 -0.012 0.000 0.898 234 G N -0.104 108.693 108.800 -0.005 0.000 3.392 234 G HA2 0.544 4.504 3.960 -0.000 0.000 0.185 234 G HA3 0.544 4.504 3.960 -0.000 0.000 0.185 234 G C -0.717 174.178 174.900 -0.008 0.000 1.206 234 G CA -0.129 44.968 45.100 -0.006 0.000 0.776 234 G HN 0.623 nan 8.290 nan 0.000 0.697 235 A N -0.543 122.272 122.820 -0.009 0.000 2.567 235 A HA 0.460 4.780 4.320 -0.000 0.000 0.240 235 A C 1.634 179.211 177.584 -0.012 0.000 1.053 235 A CA 1.470 53.500 52.037 -0.012 0.000 0.755 235 A CB -0.785 18.207 19.000 -0.013 0.000 0.978 235 A HN 2.520 nan 8.150 nan 0.000 0.507 236 G N 1.210 110.001 108.800 -0.014 0.000 2.187 236 G HA2 0.112 4.072 3.960 -0.000 0.000 0.261 236 G HA3 0.112 4.072 3.960 -0.000 0.000 0.261 236 G C 1.670 176.561 174.900 -0.014 0.000 1.000 236 G CA 1.144 46.235 45.100 -0.015 0.000 0.718 236 G HN 2.870 nan 8.290 nan 0.000 0.519 237 G N -1.468 107.324 108.800 -0.014 0.000 2.143 237 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.249 237 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.249 237 G C 0.073 174.961 174.900 -0.019 0.000 0.981 237 G CA 1.069 46.159 45.100 -0.017 0.000 0.665 237 G HN 1.032 nan 8.290 nan 0.000 0.528 238 E N -0.715 119.477 120.200 -0.013 0.000 2.227 238 E HA 0.610 4.960 4.350 -0.000 0.000 0.268 238 E C 0.144 176.743 176.600 -0.001 0.000 0.990 238 E CA -0.983 55.411 56.400 -0.010 0.000 0.856 238 E CB 1.359 31.058 29.700 -0.001 0.000 1.159 238 E HN 0.189 nan 8.360 nan 0.000 0.401 239 L N 3.237 124.466 121.223 0.009 0.000 2.312 239 L HA 0.088 4.428 4.340 -0.000 0.000 0.287 239 L C 0.094 176.981 176.870 0.028 0.000 1.091 239 L CA -0.367 54.489 54.840 0.026 0.000 0.846 239 L CB 0.071 42.167 42.059 0.061 0.000 1.219 239 L HN 0.232 nan 8.230 nan 0.000 0.439 240 Q N 2.612 122.419 119.800 0.012 0.000 2.288 240 Q HA 0.053 4.393 4.340 -0.000 0.000 0.258 240 Q C 0.917 176.911 176.000 -0.009 0.000 0.957 240 Q CA -0.355 55.451 55.803 0.005 0.000 0.919 240 Q CB 2.111 30.851 28.738 0.004 0.000 1.185 240 Q HN 0.531 nan 8.270 nan 0.000 0.408 241 L N 3.520 124.726 121.223 -0.030 0.000 2.131 241 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 241 L C 1.790 178.634 176.870 -0.044 0.000 1.092 241 L CA 2.079 56.872 54.840 -0.079 0.000 0.759 241 L CB -0.461 41.489 42.059 -0.183 0.000 0.903 241 L HN 0.638 nan 8.230 nan 0.000 0.435 242 T N -0.424 114.129 114.554 -0.001 0.000 2.684 242 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 242 T C 1.453 176.158 174.700 0.009 0.000 1.036 242 T CA 1.628 63.741 62.100 0.021 0.000 1.148 242 T CB -0.340 68.532 68.868 0.006 0.000 0.863 242 T HN 0.411 nan 8.240 nan 0.000 0.436 243 D N 1.127 121.526 120.400 -0.001 0.000 2.182 243 D HA -0.017 4.623 4.640 -0.000 0.000 0.201 243 D C 2.221 178.518 176.300 -0.005 0.000 0.986 243 D CA 1.115 55.114 54.000 -0.002 0.000 0.847 243 D CB -0.321 40.478 40.800 -0.002 0.000 0.942 243 D HN 0.434 nan 8.370 nan 0.000 0.467 244 A N 0.271 123.082 122.820 -0.016 0.000 1.930 244 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 244 A C 2.309 179.873 177.584 -0.033 0.000 1.176 244 A CA 0.476 52.494 52.037 -0.032 0.000 0.632 244 A CB -0.457 18.511 19.000 -0.054 0.000 0.819 244 A HN 0.156 nan 8.150 nan 0.000 0.445 245 I N -0.346 120.218 120.570 -0.011 0.000 2.315 245 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 245 I C 2.146 178.290 176.117 0.044 0.000 1.117 245 I CA 1.613 62.929 61.300 0.027 0.000 1.404 245 I CB -0.202 37.852 38.000 0.091 0.000 1.071 245 I HN 0.315 nan 8.210 nan 0.000 0.419 246 D N 0.739 121.160 120.400 0.035 0.000 2.117 246 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 246 D C 2.030 178.344 176.300 0.023 0.000 0.982 246 D CA 0.949 54.969 54.000 0.034 0.000 0.828 246 D CB 0.028 40.841 40.800 0.022 0.000 0.967 246 D HN 0.117 nan 8.370 nan 0.000 0.464 247 L N 0.297 121.525 121.223 0.008 0.000 2.042 247 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 247 L C 2.034 178.905 176.870 0.001 0.000 1.076 247 L CA 1.570 56.411 54.840 0.001 0.000 0.749 247 L CB -0.696 41.357 42.059 -0.010 0.000 0.893 247 L HN 0.180 nan 8.230 nan 0.000 0.432 248 L N -1.159 120.058 121.223 -0.011 0.000 2.083 248 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 248 L C 2.490 179.406 176.870 0.076 0.000 1.083 248 L CA 1.360 56.190 54.840 -0.017 0.000 0.752 248 L CB -0.428 41.543 42.059 -0.146 0.000 0.899 248 L HN 0.282 nan 8.230 nan 0.000 0.433 249 I N -0.143 120.471 120.570 0.074 0.000 2.127 249 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 249 I C 1.935 178.077 176.117 0.042 0.000 1.075 249 I CA 1.358 62.697 61.300 0.064 0.000 1.334 249 I CB -0.434 37.593 38.000 0.046 0.000 1.040 249 I HN 0.214 nan 8.210 nan 0.000 0.405 250 D N 0.782 121.201 120.400 0.031 0.000 2.357 250 D HA -0.166 4.474 4.640 -0.000 0.000 0.216 250 D C 1.189 177.502 176.300 0.023 0.000 0.973 250 D CA 1.097 55.110 54.000 0.021 0.000 0.912 250 D CB -0.179 40.631 40.800 0.016 0.000 0.900 250 D HN 0.517 nan 8.370 nan 0.000 0.501 251 E N -1.152 119.068 120.200 0.033 0.000 2.651 251 E HA 0.321 4.670 4.350 -0.000 0.000 0.208 251 E C 0.978 177.609 176.600 0.050 0.000 0.997 251 E CA -0.023 56.398 56.400 0.034 0.000 1.020 251 E CB 0.822 30.538 29.700 0.026 0.000 1.052 251 E HN 0.138 nan 8.360 nan 0.000 0.465 252 G N 2.079 110.907 108.800 0.047 0.000 2.162 252 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 252 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 252 G C 0.097 175.033 174.900 0.060 0.000 0.976 252 G CA 0.725 45.849 45.100 0.040 0.000 0.655 252 G HN 0.555 nan 8.290 nan 0.000 0.533 253 H N 2.157 121.220 119.070 -0.012 0.000 2.848 253 H HA 0.476 5.032 4.556 -0.000 0.000 0.341 253 H C -1.947 173.361 175.328 -0.034 0.000 1.060 253 H CA -0.611 55.431 56.048 -0.010 0.000 1.444 253 H CB 1.028 30.786 29.762 -0.007 0.000 1.446 253 H HN 0.161 nan 8.280 nan 0.000 0.583 254 P HA 0.099 nan 4.420 nan 0.000 0.282 254 P C -1.207 175.836 177.300 -0.428 0.000 1.274 254 P CA -0.213 62.641 63.100 -0.409 0.000 0.770 254 P CB 1.069 32.627 31.700 -0.237 0.000 0.867 255 V N 5.013 124.695 119.914 -0.387 0.000 2.525 255 V HA 0.356 4.476 4.120 -0.000 0.000 0.299 255 V C -0.359 175.424 176.094 -0.519 0.000 1.034 255 V CA -0.498 61.643 62.300 -0.265 0.000 0.863 255 V CB 1.352 33.135 31.823 -0.066 0.000 0.999 255 V HN 0.582 nan 8.190 nan 0.000 0.423 256 H N 3.725 122.678 119.070 -0.195 0.000 2.679 256 H HA 0.794 5.350 4.556 -0.000 0.000 0.367 256 H C -0.311 174.868 175.328 -0.247 0.000 1.162 256 H CA -0.673 55.215 56.048 -0.265 0.000 1.181 256 H CB 2.213 31.777 29.762 -0.330 0.000 1.693 256 H HN 0.735 nan 8.280 nan 0.000 0.538 257 I N -0.761 119.699 120.570 -0.183 0.000 2.569 257 I HA 0.623 4.793 4.170 -0.000 0.000 0.296 257 I C -1.020 175.007 176.117 -0.151 0.000 1.028 257 I CA -1.267 59.864 61.300 -0.281 0.000 1.082 257 I CB 1.952 39.594 38.000 -0.597 0.000 1.264 257 I HN 0.183 nan 8.210 nan 0.000 0.429 258 V N 6.279 126.128 119.914 -0.108 0.000 2.394 258 V HA 0.394 4.514 4.120 -0.000 0.000 0.282 258 V C 0.242 176.306 176.094 -0.050 0.000 1.031 258 V CA -0.377 61.893 62.300 -0.050 0.000 0.881 258 V CB 1.458 33.270 31.823 -0.017 0.000 0.982 258 V HN 0.528 nan 8.190 nan 0.000 0.451 259 I N 4.620 125.171 120.570 -0.033 0.000 2.312 259 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 259 I C 0.067 176.204 176.117 0.034 0.000 1.031 259 I CA -0.483 60.810 61.300 -0.012 0.000 1.293 259 I CB 0.584 38.567 38.000 -0.030 0.000 1.403 259 I HN 0.633 nan 8.210 nan 0.000 0.484 260 H N 6.443 125.487 119.070 -0.045 0.000 2.742 260 H HA 0.144 4.700 4.556 -0.000 0.000 0.302 260 H C 0.591 175.898 175.328 -0.034 0.000 1.069 260 H CA 0.104 56.130 56.048 -0.037 0.000 1.446 260 H CB 0.994 30.732 29.762 -0.040 0.000 1.462 260 H HN 0.462 nan 8.280 nan 0.000 0.499 261 Q N 3.375 122.917 119.800 -0.430 0.000 2.302 261 Q HA 0.139 4.479 4.340 -0.000 0.000 0.202 261 Q C 1.192 176.914 176.000 -0.463 0.000 0.936 261 Q CA 0.764 56.364 55.803 -0.339 0.000 0.886 261 Q CB 0.342 28.955 28.738 -0.207 0.000 0.986 261 Q HN 0.861 nan 8.270 nan 0.000 0.487 262 G N 0.862 109.102 108.800 -0.933 0.000 2.485 262 G HA2 0.171 4.131 3.960 -0.000 0.000 0.260 262 G HA3 0.171 4.131 3.960 -0.000 0.000 0.260 262 G C -0.325 174.440 174.900 -0.225 0.000 1.459 262 G CA -0.459 44.304 45.100 -0.560 0.000 1.060 262 G HN 0.042 nan 8.290 nan 0.000 0.546 263 K N -0.191 120.225 120.400 0.026 0.000 2.382 263 K HA 0.305 4.625 4.320 -0.000 0.000 0.275 263 K C 0.112 176.785 176.600 0.121 0.000 1.009 263 K CA 0.034 56.336 56.287 0.025 0.000 0.970 263 K CB 0.468 32.979 32.500 0.019 0.000 0.934 263 K HN 0.415 nan 8.250 nan 0.000 0.479 264 R N 3.375 123.831 120.500 -0.074 0.000 2.522 264 R HA 0.236 4.576 4.340 -0.000 0.000 0.283 264 R C -1.687 174.509 176.300 -0.174 0.000 1.074 264 R CA -0.468 55.611 56.100 -0.036 0.000 0.925 264 R CB 0.907 31.222 30.300 0.025 0.000 1.205 264 R HN 0.781 nan 8.270 nan 0.000 0.436 265 H N 2.136 121.276 119.070 0.117 0.000 2.589 265 H HA 0.172 4.728 4.556 -0.000 0.000 0.335 265 H C -1.021 174.392 175.328 0.142 0.000 1.019 265 H CA -0.613 55.521 56.048 0.144 0.000 1.213 265 H CB 2.120 32.007 29.762 0.207 0.000 1.472 265 H HN 0.492 nan 8.280 nan 0.000 0.508 266 D N 4.324 124.885 120.400 0.268 0.000 2.365 266 D HA 0.081 4.721 4.640 -0.000 0.000 0.237 266 D C 0.710 177.182 176.300 0.286 0.000 1.190 266 D CA -0.274 53.874 54.000 0.248 0.000 0.867 266 D CB 0.623 41.592 40.800 0.282 0.000 1.050 266 D HN 0.503 nan 8.370 nan 0.000 0.491 267 L N 2.830 124.218 121.223 0.275 0.000 2.592 267 L HA 0.260 4.600 4.340 -0.000 0.000 0.227 267 L C 2.183 179.270 176.870 0.361 0.000 1.127 267 L CA -0.047 54.995 54.840 0.337 0.000 0.884 267 L CB 0.320 42.534 42.059 0.260 0.000 1.065 267 L HN 0.439 nan 8.230 nan 0.000 0.457 268 G N 1.113 110.090 108.800 0.294 0.000 2.598 268 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 268 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 268 G C 0.366 175.402 174.900 0.226 0.000 1.131 268 G CA 0.273 45.546 45.100 0.289 0.000 0.785 268 G HN 0.614 nan 8.290 nan 0.000 0.539 269 N N -2.454 116.297 118.700 0.085 0.000 2.396 269 N HA 0.430 5.170 4.740 -0.000 0.000 0.275 269 N C -2.542 172.819 175.510 -0.249 0.000 1.218 269 N CA -1.735 51.089 53.050 -0.377 0.000 0.812 269 N CB 1.798 40.148 38.487 -0.227 0.000 1.592 269 N HN -0.301 nan 8.380 nan 0.000 0.480 270 P HA -0.081 nan 4.420 nan 0.000 0.216 270 P C 1.325 178.680 177.300 0.093 0.000 1.150 270 P CA 1.947 65.023 63.100 -0.041 0.000 0.843 270 P CB -0.091 31.542 31.700 -0.111 0.000 0.787 271 G N -0.737 108.073 108.800 0.017 0.000 2.432 271 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 271 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 271 G C 1.656 176.619 174.900 0.106 0.000 1.135 271 G CA 0.936 46.063 45.100 0.046 0.000 0.767 271 G HN 0.417 nan 8.290 nan 0.000 0.550 272 G N -0.911 107.984 108.800 0.158 0.000 2.608 272 G HA2 0.016 3.976 3.960 -0.000 0.000 0.210 272 G HA3 0.016 3.976 3.960 -0.000 0.000 0.210 272 G C 1.498 176.560 174.900 0.270 0.000 1.139 272 G CA 0.685 45.919 45.100 0.223 0.000 0.812 272 G HN 0.355 nan 8.290 nan 0.000 0.529 273 Y N 1.563 121.972 120.300 0.181 0.000 2.163 273 Y HA -0.015 4.535 4.550 -0.000 0.000 0.288 273 Y C 2.471 178.440 175.900 0.115 0.000 1.136 273 Y CA 1.264 59.477 58.100 0.188 0.000 1.147 273 Y CB -0.203 38.471 38.460 0.357 0.000 0.987 273 Y HN 0.151 nan 8.280 nan 0.000 0.509 274 I N 0.624 121.194 120.570 0.000 0.000 2.099 274 I HA -0.257 3.913 4.170 -0.000 0.000 0.239 274 I C -0.527 175.517 176.117 -0.123 0.000 1.066 274 I CA 1.528 62.747 61.300 -0.135 0.000 1.324 274 I CB -1.799 36.199 38.000 -0.003 0.000 1.037 274 I HN 0.182 nan 8.210 nan 0.000 0.401 275 P HA -0.179 nan 4.420 nan 0.000 0.218 275 P C 1.399 178.662 177.300 -0.063 0.000 1.148 275 P CA 1.798 64.910 63.100 0.020 0.000 0.822 275 P CB -0.063 31.709 31.700 0.120 0.000 0.784 276 A N -1.299 121.421 122.820 -0.167 0.000 1.930 276 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 276 A C 2.316 179.780 177.584 -0.199 0.000 1.175 276 A CA 1.604 53.354 52.037 -0.478 0.000 0.627 276 A CB -1.657 17.206 19.000 -0.229 0.000 0.815 276 A HN 0.223 nan 8.150 nan 0.000 0.443 277 C N -1.482 117.666 119.300 -0.254 0.000 2.450 277 C HA 0.020 4.480 4.460 -0.000 0.000 0.279 277 C C 2.721 177.656 174.990 -0.091 0.000 1.335 277 C CA 0.806 59.691 59.018 -0.222 0.000 1.749 277 C CB -1.013 26.476 27.740 -0.418 0.000 1.963 277 C HN 0.452 nan 8.230 nan 0.000 0.501 278 V N 1.036 120.894 119.914 -0.093 0.000 2.307 278 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 278 V C 2.324 178.416 176.094 -0.004 0.000 1.045 278 V CA 2.458 64.734 62.300 -0.039 0.000 1.024 278 V CB -0.677 31.127 31.823 -0.032 0.000 0.651 278 V HN 0.451 nan 8.190 nan 0.000 0.449 279 D N -0.178 120.209 120.400 -0.022 0.000 2.104 279 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 279 D C 1.926 178.190 176.300 -0.061 0.000 0.994 279 D CA 1.716 55.690 54.000 -0.044 0.000 0.830 279 D CB -0.208 40.549 40.800 -0.072 0.000 0.959 279 D HN 0.419 nan 8.370 nan 0.000 0.452 280 F N 0.182 120.096 119.950 -0.061 0.000 2.259 280 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 280 F C 2.537 178.372 175.800 0.059 0.000 1.088 280 F CA 1.064 59.064 58.000 -0.000 0.000 1.358 280 F CB -0.474 38.514 39.000 -0.021 0.000 1.040 280 F HN 0.038 nan 8.300 nan 0.000 0.505 281 G N 0.137 109.060 108.800 0.204 0.000 2.418 281 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 281 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 281 G C 1.694 176.694 174.900 0.166 0.000 1.158 281 G CA 0.639 45.834 45.100 0.158 0.000 0.771 281 G HN 0.301 nan 8.290 nan 0.000 0.545 282 L N 0.891 122.174 121.223 0.099 0.000 2.191 282 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 282 L C 2.719 179.640 176.870 0.085 0.000 1.103 282 L CA 0.956 55.842 54.840 0.076 0.000 0.769 282 L CB -0.048 42.033 42.059 0.036 0.000 0.908 282 L HN 0.148 nan 8.230 nan 0.000 0.438 283 S N -2.858 112.898 115.700 0.094 0.000 2.548 283 S HA 0.005 4.475 4.470 -0.000 0.000 0.215 283 S C 0.738 175.408 174.600 0.117 0.000 0.976 283 S CA -0.233 58.011 58.200 0.073 0.000 0.908 283 S CB -0.258 62.953 63.200 0.019 0.000 0.781 283 S HN 0.329 nan 8.310 nan 0.000 0.519 284 H N 3.710 122.842 119.070 0.103 0.000 2.929 284 H HA 0.082 4.638 4.556 -0.000 0.000 0.317 284 H C -1.692 173.667 175.328 0.051 0.000 1.031 284 H CA -1.292 54.825 56.048 0.115 0.000 1.466 284 H CB 1.312 31.209 29.762 0.226 0.000 1.482 284 H HN 0.063 nan 8.280 nan 0.000 0.561 285 P HA -0.152 nan 4.420 nan 0.000 0.219 285 P C 1.334 178.657 177.300 0.038 0.000 1.146 285 P CA 0.692 63.784 63.100 -0.013 0.000 0.808 285 P CB 0.593 32.240 31.700 -0.088 0.000 0.779 286 V N -1.563 118.455 119.914 0.173 0.000 2.403 286 V HA -0.106 4.014 4.120 -0.000 0.000 0.239 286 V C 2.387 178.347 176.094 -0.223 0.000 1.041 286 V CA 1.388 63.623 62.300 -0.108 0.000 1.051 286 V CB -1.342 30.265 31.823 -0.360 0.000 0.704 286 V HN -0.059 nan 8.190 nan 0.000 0.472 287 Y N 1.247 121.618 120.300 0.119 0.000 2.475 287 Y HA 0.187 4.737 4.550 -0.000 0.000 0.289 287 Y C 2.449 178.374 175.900 0.042 0.000 1.121 287 Y CA 0.568 58.671 58.100 0.006 0.000 1.257 287 Y CB -0.991 37.394 38.460 -0.126 0.000 1.026 287 Y HN 0.266 nan 8.280 nan 0.000 0.555 288 G N 1.187 110.110 108.800 0.206 0.000 2.766 288 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.222 288 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.222 288 G C 1.951 176.905 174.900 0.090 0.000 1.225 288 G CA 1.873 47.057 45.100 0.139 0.000 0.784 288 G HN 0.475 nan 8.290 nan 0.000 0.631 289 A N -0.443 122.418 122.820 0.067 0.000 1.902 289 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 289 A C 2.370 179.983 177.584 0.048 0.000 1.181 289 A CA 2.241 54.306 52.037 0.047 0.000 0.623 289 A CB -0.493 18.525 19.000 0.031 0.000 0.818 289 A HN 0.511 nan 8.150 nan 0.000 0.443 290 Q N -0.742 119.095 119.800 0.061 0.000 2.119 290 Q HA 0.005 4.345 4.340 -0.000 0.000 0.201 290 Q C 2.017 178.053 176.000 0.060 0.000 0.972 290 Q CA 1.070 56.909 55.803 0.060 0.000 0.847 290 Q CB -0.205 28.575 28.738 0.071 0.000 0.903 290 Q HN 0.690 nan 8.270 nan 0.000 0.433 291 L N 0.363 121.631 121.223 0.074 0.000 2.046 291 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 291 L C 2.476 179.368 176.870 0.037 0.000 1.077 291 L CA 1.362 56.233 54.840 0.052 0.000 0.747 291 L CB -0.356 41.736 42.059 0.056 0.000 0.896 291 L HN 0.213 nan 8.230 nan 0.000 0.432 292 K N 0.037 120.461 120.400 0.040 0.000 2.020 292 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 292 K C 1.710 178.325 176.600 0.026 0.000 1.050 292 K CA 2.152 58.457 56.287 0.030 0.000 0.929 292 K CB -0.045 32.473 32.500 0.030 0.000 0.714 292 K HN 0.248 nan 8.250 nan 0.000 0.443 293 D N 0.065 120.482 120.400 0.028 0.000 2.084 293 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 293 D C 1.852 178.168 176.300 0.026 0.000 0.990 293 D CA 1.515 55.530 54.000 0.025 0.000 0.826 293 D CB -0.404 40.411 40.800 0.025 0.000 0.971 293 D HN 0.386 nan 8.370 nan 0.000 0.453 294 A N 0.692 123.528 122.820 0.028 0.000 1.908 294 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 294 A C 2.413 180.012 177.584 0.026 0.000 1.181 294 A CA 1.142 53.194 52.037 0.026 0.000 0.627 294 A CB -0.786 18.229 19.000 0.025 0.000 0.818 294 A HN 0.208 nan 8.150 nan 0.000 0.445 295 I N -0.629 119.954 120.570 0.021 0.000 2.163 295 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 295 I C 2.493 178.623 176.117 0.022 0.000 1.081 295 I CA 1.701 63.011 61.300 0.017 0.000 1.353 295 I CB -0.311 37.693 38.000 0.007 0.000 1.054 295 I HN 0.262 nan 8.210 nan 0.000 0.407 296 K N 0.311 120.724 120.400 0.022 0.000 2.044 296 K HA -0.306 4.014 4.320 -0.000 0.000 0.210 296 K C 2.192 178.810 176.600 0.031 0.000 1.049 296 K CA 1.845 58.146 56.287 0.023 0.000 0.927 296 K CB -0.300 32.212 32.500 0.020 0.000 0.713 296 K HN 0.345 nan 8.250 nan 0.000 0.443 297 Q N 0.834 120.652 119.800 0.031 0.000 2.061 297 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 297 Q C 2.086 178.118 176.000 0.053 0.000 0.984 297 Q CA 1.551 57.375 55.803 0.035 0.000 0.846 297 Q CB -0.069 28.687 28.738 0.030 0.000 0.902 297 Q HN 0.309 nan 8.270 nan 0.000 0.421 298 I N 0.373 120.982 120.570 0.065 0.000 2.286 298 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 298 I C 2.153 178.370 176.117 0.166 0.000 1.115 298 I CA 0.839 62.209 61.300 0.117 0.000 1.392 298 I CB -0.118 37.941 38.000 0.099 0.000 1.065 298 I HN 0.265 nan 8.210 nan 0.000 0.418 299 L N 0.167 121.442 121.223 0.086 0.000 2.017 299 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 299 L C 2.847 179.774 176.870 0.095 0.000 1.073 299 L CA 1.455 56.337 54.840 0.071 0.000 0.745 299 L CB -0.796 41.280 42.059 0.029 0.000 0.894 299 L HN 0.256 nan 8.230 nan 0.000 0.432 300 A N -0.012 122.848 122.820 0.067 0.000 1.908 300 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 300 A C 2.133 179.749 177.584 0.054 0.000 1.181 300 A CA 2.003 54.071 52.037 0.051 0.000 0.627 300 A CB -0.535 18.486 19.000 0.035 0.000 0.818 300 A HN 0.469 nan 8.150 nan 0.000 0.445 301 E N -1.345 118.890 120.200 0.059 0.000 2.077 301 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 301 E C 1.919 178.507 176.600 -0.020 0.000 0.989 301 E CA 1.455 57.862 56.400 0.011 0.000 0.800 301 E CB -0.269 29.427 29.700 -0.007 0.000 0.746 301 E HN 0.815 nan 8.360 nan 0.000 0.452 302 H N 0.526 119.599 119.070 0.006 0.000 2.353 302 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 302 H C 1.933 177.264 175.328 0.005 0.000 1.090 302 H CA 1.535 57.587 56.048 0.006 0.000 1.327 302 H CB 0.091 29.857 29.762 0.007 0.000 1.383 302 H HN 0.175 nan 8.280 nan 0.000 0.508 303 E N 0.030 120.294 120.200 0.106 0.000 2.021 303 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 303 E C 2.445 179.062 176.600 0.028 0.000 1.015 303 E CA 1.063 57.498 56.400 0.058 0.000 0.824 303 E CB -0.224 29.502 29.700 0.043 0.000 0.762 303 E HN 0.526 nan 8.360 nan 0.000 0.454 304 A N 1.373 124.201 122.820 0.014 0.000 1.978 304 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 304 A C 1.479 179.052 177.584 -0.017 0.000 1.170 304 A CA 1.253 53.288 52.037 -0.002 0.000 0.636 304 A CB -0.558 18.439 19.000 -0.005 0.000 0.810 304 A HN 0.309 nan 8.150 nan 0.000 0.448 305 A N 0.000 122.797 122.820 -0.038 0.000 2.254 305 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 305 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 305 A CB 0.000 18.915 19.000 -0.142 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486