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 3ecs_1_G DATA FIRST_RESID 2 DATA SEQUENCE DDKELIEYFK SQXKEDPDXA SAVAAIRTLL EFLKRDKGEX XQGLRANLTS DATA SEQUENCE AIETLCGVDS SVAVSSGGEL FLRFISLAXX XXXXXXKCKK IXIERGELFL DATA SEQUENCE RRISLSRNKI ADLCHTFIKD GATILTHAYS RVVLRVLEAA VAAKKRFSVY DATA SEQUENCE VTESQPDLSG KKXAKALCHL NVPVTVVLDA AVGYIXEKAD LVIVGAEGVV DATA SEQUENCE ENGGIINKIG TNQXAVCAKA QNKPFYVVAE SFKFVRLFPL NQQDVPDKFK DATA SEQUENCE YXXXXXXXXX XXXXLKEEHP WVDYTAPSLI TLLFTDLGVL TPSAVSDELI DATA SEQUENCE KLYLAA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.379 176.300 0.131 0.000 2.045 2 D CA 0.000 54.072 54.000 0.120 0.000 0.868 2 D CB 0.000 40.838 40.800 0.063 0.000 0.688 3 D N 1.002 121.471 120.400 0.116 0.000 2.600 3 D HA -0.297 4.343 4.640 -0.000 0.000 0.194 3 D C 1.744 178.094 176.300 0.084 0.000 1.040 3 D CA 2.673 56.722 54.000 0.082 0.000 0.871 3 D CB 0.032 40.864 40.800 0.054 0.000 0.973 3 D HN 0.433 nan 8.370 nan 0.000 0.470 4 K N 0.005 120.449 120.400 0.074 0.000 2.001 4 K HA -0.267 4.053 4.320 -0.000 0.000 0.223 4 K C 2.196 178.854 176.600 0.096 0.000 1.055 4 K CA 1.794 58.124 56.287 0.072 0.000 0.965 4 K CB -0.384 32.151 32.500 0.058 0.000 0.730 4 K HN 0.243 nan 8.250 nan 0.000 0.449 5 E N 0.737 120.998 120.200 0.101 0.000 2.086 5 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 5 E C 2.173 178.880 176.600 0.178 0.000 1.012 5 E CA 1.325 57.803 56.400 0.130 0.000 0.812 5 E CB -0.112 29.650 29.700 0.104 0.000 0.743 5 E HN 0.221 nan 8.360 nan 0.000 0.453 6 L N 0.402 121.724 121.223 0.165 0.000 1.978 6 L HA -0.296 4.044 4.340 -0.000 0.000 0.218 6 L C 2.462 179.451 176.870 0.199 0.000 1.075 6 L CA 1.536 56.475 54.840 0.164 0.000 0.767 6 L CB -0.406 41.713 42.059 0.099 0.000 0.890 6 L HN 0.294 nan 8.230 nan 0.000 0.434 7 I N -0.841 119.829 120.570 0.166 0.000 2.252 7 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 7 I C 2.399 178.642 176.117 0.210 0.000 1.102 7 I CA 1.165 62.586 61.300 0.201 0.000 1.385 7 I CB -0.416 37.664 38.000 0.135 0.000 1.064 7 I HN 0.298 nan 8.210 nan 0.000 0.414 8 E N 0.265 120.563 120.200 0.162 0.000 2.118 8 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 8 E C 2.087 178.774 176.600 0.145 0.000 0.992 8 E CA 1.584 58.057 56.400 0.122 0.000 0.804 8 E CB -0.284 29.477 29.700 0.102 0.000 0.741 8 E HN 0.527 nan 8.360 nan 0.000 0.458 9 Y N 0.296 120.656 120.300 0.101 0.000 2.163 9 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 9 Y C 2.114 178.104 175.900 0.151 0.000 1.136 9 Y CA 1.351 59.514 58.100 0.105 0.000 1.147 9 Y CB -0.151 38.376 38.460 0.110 0.000 0.987 9 Y HN -0.003 nan 8.280 nan 0.000 0.509 10 F N 1.413 121.490 119.950 0.212 0.000 2.051 10 F HA -0.192 4.335 4.527 -0.000 0.000 0.296 10 F C 2.150 177.955 175.800 0.008 0.000 1.122 10 F CA 1.950 60.017 58.000 0.111 0.000 1.201 10 F CB -0.687 38.365 39.000 0.086 0.000 0.978 10 F HN -0.087 nan 8.300 nan 0.000 0.472 11 K N -0.422 119.944 120.400 -0.058 0.000 2.152 11 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 11 K C 1.656 178.143 176.600 -0.189 0.000 1.048 11 K CA 1.434 57.599 56.287 -0.202 0.000 0.933 11 K CB -0.431 32.023 32.500 -0.078 0.000 0.721 11 K HN 0.153 nan 8.250 nan 0.000 0.447 12 S N 0.892 116.502 115.700 -0.149 0.000 2.679 12 S HA 0.086 4.556 4.470 -0.000 0.000 0.233 12 S C 0.275 174.744 174.600 -0.219 0.000 0.951 12 S CA 0.059 58.157 58.200 -0.170 0.000 0.973 12 S CB 0.110 63.215 63.200 -0.159 0.000 0.778 12 S HN 0.194 nan 8.310 nan 0.000 0.477 16 E N 0.454 120.597 120.200 -0.096 0.000 2.442 16 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 16 E C -0.758 175.804 176.600 -0.064 0.000 1.030 16 E CA 0.724 57.079 56.400 -0.075 0.000 0.869 16 E CB 0.528 30.181 29.700 -0.079 0.000 0.857 16 E HN 0.178 nan 8.360 nan 0.000 0.505 17 D N 0.952 121.309 120.400 -0.072 0.000 2.714 17 D HA 0.072 4.712 4.640 -0.000 0.000 0.264 17 D C -1.995 174.275 176.300 -0.051 0.000 1.231 17 D CA -1.053 52.916 54.000 -0.051 0.000 0.802 17 D CB 1.515 42.288 40.800 -0.044 0.000 1.319 17 D HN 0.155 nan 8.370 nan 0.000 0.528 18 P HA -0.154 nan 4.420 nan 0.000 0.220 18 P C 0.478 177.775 177.300 -0.005 0.000 1.148 18 P CA 0.766 63.833 63.100 -0.055 0.000 0.803 18 P CB 0.408 32.061 31.700 -0.079 0.000 0.782 22 S N 1.365 117.132 115.700 0.113 0.000 2.359 22 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 22 S C 2.073 176.821 174.600 0.246 0.000 1.035 22 S CA 2.295 60.588 58.200 0.154 0.000 1.018 22 S CB -0.807 62.494 63.200 0.169 0.000 0.876 22 S HN 2.248 nan 8.310 nan 0.000 0.448 23 A N 1.657 124.580 122.820 0.171 0.000 1.873 23 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 23 A C 2.501 180.025 177.584 -0.101 0.000 1.193 23 A CA 2.110 54.181 52.037 0.056 0.000 0.629 23 A CB -1.397 17.658 19.000 0.092 0.000 0.826 23 A HN 0.531 nan 8.150 nan 0.000 0.447 24 V N -0.332 119.470 119.914 -0.187 0.000 2.407 24 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 24 V C 2.989 179.068 176.094 -0.025 0.000 1.055 24 V CA 1.877 64.056 62.300 -0.202 0.000 1.049 24 V CB -1.129 30.590 31.823 -0.173 0.000 0.662 24 V HN 0.645 nan 8.190 nan 0.000 0.455 25 A N -0.205 122.680 122.820 0.108 0.000 1.969 25 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 25 A C 2.381 180.223 177.584 0.430 0.000 1.169 25 A CA 1.752 53.937 52.037 0.246 0.000 0.635 25 A CB -0.523 18.577 19.000 0.167 0.000 0.810 25 A HN 0.547 nan 8.150 nan 0.000 0.445 26 A N 0.611 123.624 122.820 0.322 0.000 1.929 26 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 26 A C 2.109 179.562 177.584 -0.218 0.000 1.176 26 A CA 1.336 53.270 52.037 -0.173 0.000 0.628 26 A CB -0.679 18.136 19.000 -0.308 0.000 0.816 26 A HN 0.981 nan 8.150 nan 0.000 0.444 27 I N -3.255 117.175 120.570 -0.233 0.000 2.617 27 I HA -0.081 4.089 4.170 -0.000 0.000 0.256 27 I C 2.197 178.100 176.117 -0.356 0.000 1.167 27 I CA 1.042 62.041 61.300 -0.501 0.000 1.469 27 I CB -0.257 37.391 38.000 -0.586 0.000 1.098 27 I HN 0.115 nan 8.210 nan 0.000 0.436 28 R N 1.206 121.644 120.500 -0.103 0.000 2.066 28 R HA -0.118 4.221 4.340 -0.000 0.000 0.232 28 R C 2.600 178.937 176.300 0.061 0.000 1.131 28 R CA 2.149 58.269 56.100 0.033 0.000 0.955 28 R CB -0.688 29.707 30.300 0.158 0.000 0.851 28 R HN 0.611 nan 8.270 nan 0.000 0.432 29 T N -0.363 114.272 114.554 0.135 0.000 2.929 29 T HA -0.056 4.294 4.350 -0.000 0.000 0.271 29 T C 1.874 176.484 174.700 -0.151 0.000 1.085 29 T CA 0.863 62.942 62.100 -0.036 0.000 1.125 29 T CB -0.084 68.925 68.868 0.236 0.000 0.874 29 T HN 0.134 nan 8.240 nan 0.000 0.494 30 L N -0.398 120.740 121.223 -0.142 0.000 2.179 30 L HA 0.207 4.547 4.340 -0.000 0.000 0.208 30 L C 2.705 179.596 176.870 0.036 0.000 1.096 30 L CA 0.629 55.414 54.840 -0.091 0.000 0.779 30 L CB -0.317 41.600 42.059 -0.236 0.000 0.922 30 L HN 0.307 nan 8.230 nan 0.000 0.443 31 L N -0.562 120.640 121.223 -0.035 0.000 2.027 31 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 31 L C 2.502 179.386 176.870 0.023 0.000 1.074 31 L CA 1.079 55.964 54.840 0.075 0.000 0.745 31 L CB -0.116 41.980 42.059 0.061 0.000 0.898 31 L HN 0.199 nan 8.230 nan 0.000 0.433 32 E N -0.431 119.711 120.200 -0.097 0.000 2.072 32 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 32 E C 1.726 178.247 176.600 -0.132 0.000 0.985 32 E CA 1.068 57.355 56.400 -0.189 0.000 0.801 32 E CB -0.358 29.019 29.700 -0.537 0.000 0.750 32 E HN 0.319 nan 8.360 nan 0.000 0.452 33 F N 0.913 120.737 119.950 -0.210 0.000 2.043 33 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 33 F C 2.098 177.857 175.800 -0.068 0.000 1.121 33 F CA 1.645 59.567 58.000 -0.130 0.000 1.199 33 F CB -0.521 38.418 39.000 -0.101 0.000 0.968 33 F HN 0.065 nan 8.300 nan 0.000 0.478 34 L N 0.400 121.724 121.223 0.168 0.000 1.956 34 L HA -0.326 4.014 4.340 -0.000 0.000 0.216 34 L C 2.518 179.360 176.870 -0.047 0.000 1.073 34 L CA 2.157 57.048 54.840 0.085 0.000 0.762 34 L CB -0.645 41.515 42.059 0.167 0.000 0.889 34 L HN 0.209 nan 8.230 nan 0.000 0.433 35 K N -0.440 119.946 120.400 -0.023 0.000 1.980 35 K HA -0.308 4.012 4.320 -0.000 0.000 0.223 35 K C 2.062 178.607 176.600 -0.091 0.000 1.052 35 K CA 2.159 58.422 56.287 -0.040 0.000 0.974 35 K CB -0.472 32.014 32.500 -0.023 0.000 0.734 35 K HN 0.129 nan 8.250 nan 0.000 0.447 36 R N 1.914 122.339 120.500 -0.125 0.000 2.316 36 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 36 R C -0.133 176.040 176.300 -0.212 0.000 1.137 36 R CA 1.169 57.179 56.100 -0.149 0.000 1.012 36 R CB -0.474 29.730 30.300 -0.160 0.000 0.859 36 R HN 0.183 nan 8.270 nan 0.000 0.474 37 D N 0.774 121.009 120.400 -0.275 0.000 2.329 37 D HA 0.206 4.846 4.640 -0.000 0.000 0.232 37 D C -1.035 175.164 176.300 -0.168 0.000 1.088 37 D CA -0.226 53.585 54.000 -0.316 0.000 0.835 37 D CB 0.715 41.191 40.800 -0.540 0.000 1.078 37 D HN 0.123 nan 8.370 nan 0.000 0.495 38 K N 1.496 121.820 120.400 -0.127 0.000 2.422 38 K HA 0.649 4.969 4.320 -0.000 0.000 0.251 38 K C -0.562 176.001 176.600 -0.062 0.000 0.933 38 K CA -1.031 55.210 56.287 -0.077 0.000 0.798 38 K CB 2.394 34.858 32.500 -0.061 0.000 1.238 38 K HN 0.545 nan 8.250 nan 0.000 0.428 39 G N 2.671 111.445 108.800 -0.043 0.000 3.373 39 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.685 39 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.685 39 G C -0.711 174.174 174.900 -0.025 0.000 1.166 39 G CA -0.731 44.350 45.100 -0.032 0.000 1.063 39 G HN 0.588 nan 8.290 nan 0.000 0.481 44 G N 2.958 111.757 108.800 -0.001 0.000 2.501 44 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 44 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 44 G C 1.389 176.292 174.900 0.006 0.000 1.114 44 G CA 1.028 46.127 45.100 -0.002 0.000 0.757 44 G HN 0.288 nan 8.290 nan 0.000 0.559 45 L N -0.368 120.861 121.223 0.010 0.000 2.042 45 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 45 L C 2.950 179.842 176.870 0.038 0.000 1.076 45 L CA 1.882 56.734 54.840 0.021 0.000 0.749 45 L CB -0.173 41.896 42.059 0.017 0.000 0.893 45 L HN 0.259 nan 8.230 nan 0.000 0.432 46 R N 0.139 120.660 120.500 0.034 0.000 2.070 46 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 46 R C 2.221 178.554 176.300 0.055 0.000 1.137 46 R CA 1.903 58.037 56.100 0.056 0.000 0.945 46 R CB -0.784 29.535 30.300 0.031 0.000 0.845 46 R HN 0.461 nan 8.270 nan 0.000 0.430 47 A N 0.639 123.471 122.820 0.019 0.000 1.940 47 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 47 A C 2.104 179.688 177.584 0.000 0.000 1.176 47 A CA 1.923 53.959 52.037 -0.001 0.000 0.631 47 A CB -0.812 18.177 19.000 -0.018 0.000 0.814 47 A HN 0.544 nan 8.150 nan 0.000 0.446 48 N N -0.269 118.437 118.700 0.010 0.000 2.251 48 N HA 0.008 4.748 4.740 -0.000 0.000 0.181 48 N C 1.721 177.239 175.510 0.013 0.000 1.019 48 N CA 0.928 53.981 53.050 0.005 0.000 0.862 48 N CB -0.221 38.270 38.487 0.006 0.000 0.992 48 N HN 0.479 nan 8.380 nan 0.000 0.429 49 L N 0.529 121.784 121.223 0.053 0.000 2.275 49 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 49 L C 2.231 179.134 176.870 0.056 0.000 1.119 49 L CA 1.063 55.963 54.840 0.099 0.000 0.790 49 L CB -0.301 41.868 42.059 0.184 0.000 0.919 49 L HN 0.201 nan 8.230 nan 0.000 0.443 50 T N -1.729 112.851 114.554 0.044 0.000 2.896 50 T HA -0.101 4.249 4.350 -0.000 0.000 0.263 50 T C 1.959 176.555 174.700 -0.173 0.000 1.050 50 T CA 1.366 63.417 62.100 -0.081 0.000 1.140 50 T CB 0.030 68.935 68.868 0.062 0.000 0.877 50 T HN 0.595 nan 8.240 nan 0.000 0.457 51 S N 0.569 116.214 115.700 -0.091 0.000 2.470 51 S HA 0.333 4.803 4.470 -0.000 0.000 0.225 51 S C 2.099 176.642 174.600 -0.095 0.000 1.006 51 S CA 0.573 58.722 58.200 -0.085 0.000 0.934 51 S CB -0.199 62.972 63.200 -0.048 0.000 0.778 51 S HN 0.454 nan 8.310 nan 0.000 0.517 52 A N 1.188 123.953 122.820 -0.092 0.000 2.235 52 A HA 0.417 4.737 4.320 -0.000 0.000 0.208 52 A C 1.606 179.118 177.584 -0.119 0.000 1.172 52 A CA 0.596 52.588 52.037 -0.075 0.000 0.786 52 A CB -0.704 18.274 19.000 -0.036 0.000 0.804 52 A HN 0.810 nan 8.150 nan 0.000 0.479 53 I N -5.496 114.942 120.570 -0.220 0.000 4.655 53 I HA 0.304 4.474 4.170 -0.000 0.000 0.333 53 I C 1.247 177.186 176.117 -0.297 0.000 1.312 53 I CA 0.452 61.571 61.300 -0.302 0.000 1.270 53 I CB 0.040 37.679 38.000 -0.601 0.000 1.318 53 I HN 0.125 nan 8.210 nan 0.000 0.456 54 E N 1.847 121.900 120.200 -0.245 0.000 2.216 54 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 54 E C 1.908 178.428 176.600 -0.133 0.000 0.988 54 E CA 1.716 57.998 56.400 -0.196 0.000 0.834 54 E CB 0.125 29.749 29.700 -0.128 0.000 0.772 54 E HN 0.689 nan 8.360 nan 0.000 0.479 55 T N -0.836 113.659 114.554 -0.098 0.000 2.857 55 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 55 T C 2.045 176.710 174.700 -0.058 0.000 1.048 55 T CA 0.621 62.689 62.100 -0.052 0.000 1.139 55 T CB -0.432 68.413 68.868 -0.038 0.000 0.874 55 T HN 0.123 nan 8.240 nan 0.000 0.455 56 L N 0.547 121.719 121.223 -0.086 0.000 2.081 56 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 56 L C 2.645 179.471 176.870 -0.073 0.000 1.080 56 L CA 0.888 55.688 54.840 -0.068 0.000 0.754 56 L CB -0.781 41.229 42.059 -0.081 0.000 0.893 56 L HN 0.391 nan 8.230 nan 0.000 0.433 57 C N 0.775 119.985 119.300 -0.150 0.000 2.514 57 C HA 0.006 4.466 4.460 -0.000 0.000 0.289 57 C C 2.465 177.394 174.990 -0.102 0.000 1.458 57 C CA 0.437 59.312 59.018 -0.238 0.000 1.669 57 C CB -2.026 25.416 27.740 -0.496 0.000 1.613 57 C HN 0.642 nan 8.230 nan 0.000 0.594 58 G N 0.099 108.887 108.800 -0.021 0.000 2.598 58 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 58 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 58 G C 1.555 176.505 174.900 0.082 0.000 1.131 58 G CA 0.640 45.768 45.100 0.047 0.000 0.785 58 G HN 0.420 nan 8.290 nan 0.000 0.539 59 V N 0.587 120.553 119.914 0.087 0.000 2.428 59 V HA -0.154 3.966 4.120 -0.000 0.000 0.255 59 V C 1.037 177.209 176.094 0.130 0.000 1.080 59 V CA 1.675 64.044 62.300 0.114 0.000 1.083 59 V CB -0.196 31.730 31.823 0.172 0.000 0.665 59 V HN 0.316 nan 8.190 nan 0.000 0.461 60 D N -0.363 120.158 120.400 0.201 0.000 2.467 60 D HA 0.182 4.822 4.640 -0.000 0.000 0.220 60 D C 1.205 177.600 176.300 0.159 0.000 1.103 60 D CA 0.471 54.584 54.000 0.188 0.000 0.886 60 D CB 1.340 42.350 40.800 0.350 0.000 1.025 60 D HN 0.418 nan 8.370 nan 0.000 0.514 61 S N 1.430 117.204 115.700 0.123 0.000 2.571 61 S HA -0.118 4.352 4.470 -0.000 0.000 0.245 61 S C 1.076 175.843 174.600 0.279 0.000 0.976 61 S CA -0.238 58.086 58.200 0.206 0.000 0.954 61 S CB -0.093 63.201 63.200 0.157 0.000 0.756 61 S HN 0.276 nan 8.310 nan 0.000 0.535 62 S N 0.610 116.410 115.700 0.166 0.000 2.546 62 S HA 0.113 4.583 4.470 -0.000 0.000 0.290 62 S C 1.303 175.907 174.600 0.006 0.000 1.290 62 S CA -0.347 57.914 58.200 0.101 0.000 1.069 62 S CB 0.502 63.770 63.200 0.112 0.000 0.846 62 S HN 0.291 nan 8.310 nan 0.000 0.495 63 V N 6.083 125.860 119.914 -0.228 0.000 2.407 63 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 63 V C 2.686 178.666 176.094 -0.190 0.000 1.055 63 V CA 2.208 64.146 62.300 -0.602 0.000 1.049 63 V CB -1.512 29.932 31.823 -0.632 0.000 0.662 63 V HN 0.989 nan 8.190 nan 0.000 0.455 64 A N -0.138 122.679 122.820 -0.005 0.000 1.940 64 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 64 A C 2.407 180.080 177.584 0.148 0.000 1.176 64 A CA 2.012 54.137 52.037 0.146 0.000 0.631 64 A CB -0.674 18.473 19.000 0.245 0.000 0.814 64 A HN 0.350 nan 8.150 nan 0.000 0.446 65 V N -0.326 119.654 119.914 0.110 0.000 2.392 65 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 65 V C 2.855 178.993 176.094 0.073 0.000 1.059 65 V CA 2.390 64.736 62.300 0.076 0.000 1.051 65 V CB -0.690 31.172 31.823 0.065 0.000 0.658 65 V HN 0.713 nan 8.190 nan 0.000 0.455 66 S N 0.306 116.066 115.700 0.100 0.000 2.357 66 S HA -0.168 4.302 4.470 -0.000 0.000 0.221 66 S C 2.314 177.008 174.600 0.155 0.000 1.031 66 S CA 1.973 60.255 58.200 0.137 0.000 0.982 66 S CB -0.343 62.987 63.200 0.217 0.000 0.853 66 S HN 0.797 nan 8.310 nan 0.000 0.458 67 S N 0.588 116.389 115.700 0.168 0.000 2.387 67 S HA 0.103 4.573 4.470 -0.000 0.000 0.226 67 S C 2.118 176.878 174.600 0.267 0.000 1.026 67 S CA 1.135 59.493 58.200 0.263 0.000 0.972 67 S CB -1.379 61.995 63.200 0.289 0.000 0.814 67 S HN 0.595 nan 8.310 nan 0.000 0.477 68 G N 1.633 110.582 108.800 0.249 0.000 2.433 68 G HA2 0.092 4.052 3.960 -0.000 0.000 0.216 68 G HA3 0.092 4.052 3.960 -0.000 0.000 0.216 68 G C 1.520 176.532 174.900 0.186 0.000 1.186 68 G CA 0.636 45.885 45.100 0.248 0.000 0.779 68 G HN 0.658 nan 8.290 nan 0.000 0.543 69 G N 0.389 109.253 108.800 0.107 0.000 2.476 69 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 69 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 69 G C 1.564 176.525 174.900 0.102 0.000 1.164 69 G CA 1.347 46.497 45.100 0.083 0.000 0.768 69 G HN 0.533 nan 8.290 nan 0.000 0.560 70 E N -0.060 120.199 120.200 0.097 0.000 2.017 70 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 70 E C 2.638 179.207 176.600 -0.052 0.000 0.997 70 E CA 0.733 57.169 56.400 0.060 0.000 0.804 70 E CB -0.231 29.576 29.700 0.178 0.000 0.757 70 E HN 0.438 nan 8.360 nan 0.000 0.448 71 L N 0.273 121.476 121.223 -0.033 0.000 2.013 71 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 71 L C 2.564 179.298 176.870 -0.226 0.000 1.073 71 L CA 1.551 56.317 54.840 -0.124 0.000 0.753 71 L CB -0.581 41.537 42.059 0.099 0.000 0.890 71 L HN 0.266 nan 8.230 nan 0.000 0.432 72 F N 0.325 119.955 119.950 -0.532 0.000 2.069 72 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 72 F C 2.306 177.778 175.800 -0.547 0.000 1.113 72 F CA 1.617 58.969 58.000 -1.081 0.000 1.214 72 F CB -0.409 38.167 39.000 -0.706 0.000 0.978 72 F HN -0.123 nan 8.300 nan 0.000 0.474 73 L N 0.404 121.391 121.223 -0.394 0.000 2.012 73 L HA -0.259 4.080 4.340 -0.000 0.000 0.210 73 L C 2.775 179.389 176.870 -0.427 0.000 1.073 73 L CA 1.671 56.272 54.840 -0.399 0.000 0.748 73 L CB -0.452 41.524 42.059 -0.140 0.000 0.891 73 L HN 0.165 nan 8.230 nan 0.000 0.431 74 R N -0.899 119.334 120.500 -0.446 0.000 2.091 74 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 74 R C 1.807 177.723 176.300 -0.640 0.000 1.136 74 R CA 1.383 57.139 56.100 -0.574 0.000 0.959 74 R CB -0.400 29.419 30.300 -0.802 0.000 0.856 74 R HN 0.283 nan 8.270 nan 0.000 0.437 75 F N 0.338 120.105 119.950 -0.305 0.000 2.773 75 F HA 0.160 4.687 4.527 -0.000 0.000 0.304 75 F C 1.846 177.473 175.800 -0.290 0.000 1.129 75 F CA -0.003 57.843 58.000 -0.256 0.000 1.378 75 F CB -0.079 38.802 39.000 -0.198 0.000 1.095 75 F HN 0.042 nan 8.300 nan 0.000 0.565 76 I N -5.542 114.856 120.570 -0.286 0.000 4.312 76 I HA 0.183 4.353 4.170 -0.000 0.000 0.324 76 I C 1.830 177.829 176.117 -0.196 0.000 1.298 76 I CA 0.333 61.465 61.300 -0.279 0.000 1.231 76 I CB -0.316 37.376 38.000 -0.513 0.000 1.152 76 I HN -0.240 nan 8.210 nan 0.000 0.421 77 S N 1.723 117.297 115.700 -0.209 0.000 2.469 77 S HA 0.116 4.586 4.470 -0.000 0.000 0.238 77 S C 0.889 175.436 174.600 -0.089 0.000 0.998 77 S CA 0.546 58.660 58.200 -0.143 0.000 0.957 77 S CB -0.448 62.662 63.200 -0.151 0.000 0.764 77 S HN 0.226 nan 8.310 nan 0.000 0.514 78 L N 2.294 123.475 121.223 -0.069 0.000 2.617 78 L HA 0.408 4.748 4.340 -0.000 0.000 0.282 78 L C 0.413 177.268 176.870 -0.025 0.000 1.174 78 L CA 0.077 54.900 54.840 -0.029 0.000 1.016 78 L CB -1.600 40.465 42.059 0.010 0.000 1.337 78 L HN 0.187 nan 8.230 nan 0.000 0.460 89 C N 1.183 120.480 119.300 -0.006 0.000 2.467 89 C HA 0.078 4.538 4.460 -0.000 0.000 0.279 89 C C 2.333 177.319 174.990 -0.006 0.000 1.347 89 C CA 1.173 60.188 59.018 -0.005 0.000 1.748 89 C CB -0.408 27.329 27.740 -0.004 0.000 1.977 89 C HN 0.785 nan 8.230 nan 0.000 0.501 90 K N 0.860 121.256 120.400 -0.008 0.000 2.281 90 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 90 K C 1.782 178.375 176.600 -0.013 0.000 1.046 90 K CA 1.068 57.349 56.287 -0.011 0.000 0.938 90 K CB -0.295 32.197 32.500 -0.013 0.000 0.737 90 K HN 0.473 nan 8.250 nan 0.000 0.458 91 K N 1.560 121.954 120.400 -0.010 0.000 2.699 91 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 91 K C -0.051 176.546 176.600 -0.005 0.000 1.008 91 K CA -0.110 56.172 56.287 -0.009 0.000 1.100 91 K CB -0.277 32.218 32.500 -0.008 0.000 0.878 91 K HN 0.159 nan 8.250 nan 0.000 0.496 95 E N 2.165 122.393 120.200 0.046 0.000 2.268 95 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 95 E C 1.847 178.485 176.600 0.064 0.000 0.995 95 E CA 0.910 57.340 56.400 0.050 0.000 0.836 95 E CB 0.100 29.819 29.700 0.032 0.000 0.763 95 E HN 0.438 nan 8.360 nan 0.000 0.491 96 R N 0.042 120.572 120.500 0.050 0.000 2.127 96 R HA 0.014 4.354 4.340 -0.000 0.000 0.217 96 R C 2.461 178.839 176.300 0.129 0.000 1.074 96 R CA 0.900 57.034 56.100 0.057 0.000 0.991 96 R CB -0.250 30.048 30.300 -0.005 0.000 0.895 96 R HN 0.142 nan 8.270 nan 0.000 0.450 97 G N 1.655 110.540 108.800 0.141 0.000 2.402 97 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 97 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 97 G C 1.152 176.281 174.900 0.381 0.000 1.162 97 G CA 0.433 45.768 45.100 0.391 0.000 0.777 97 G HN 0.315 nan 8.290 nan 0.000 0.539 98 E N -0.252 120.081 120.200 0.221 0.000 2.106 98 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 98 E C 2.371 179.061 176.600 0.149 0.000 0.984 98 E CA 0.565 57.061 56.400 0.159 0.000 0.806 98 E CB -0.147 29.614 29.700 0.103 0.000 0.750 98 E HN 0.335 nan 8.360 nan 0.000 0.458 99 L N 0.676 121.991 121.223 0.153 0.000 1.994 99 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 99 L C 2.169 179.133 176.870 0.157 0.000 1.071 99 L CA 1.648 56.562 54.840 0.124 0.000 0.745 99 L CB -0.655 41.469 42.059 0.108 0.000 0.892 99 L HN 0.089 nan 8.230 nan 0.000 0.431 100 F N -0.471 119.532 119.950 0.087 0.000 2.095 100 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 100 F C 2.184 178.039 175.800 0.092 0.000 1.104 100 F CA 1.978 60.044 58.000 0.109 0.000 1.232 100 F CB -0.401 38.730 39.000 0.218 0.000 0.987 100 F HN 0.206 nan 8.300 nan 0.000 0.475 101 L N 0.925 122.254 121.223 0.177 0.000 2.191 101 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 101 L C 2.362 179.194 176.870 -0.063 0.000 1.103 101 L CA 1.738 56.574 54.840 -0.007 0.000 0.769 101 L CB -0.980 41.135 42.059 0.093 0.000 0.908 101 L HN 0.228 nan 8.230 nan 0.000 0.438 102 R N -1.028 119.464 120.500 -0.012 0.000 2.093 102 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 102 R C 2.403 178.671 176.300 -0.054 0.000 1.101 102 R CA 0.954 57.044 56.100 -0.017 0.000 0.979 102 R CB -0.037 30.273 30.300 0.016 0.000 0.877 102 R HN 0.321 nan 8.270 nan 0.000 0.441 103 R N 0.538 120.983 120.500 -0.091 0.000 2.057 103 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 103 R C 2.388 178.602 176.300 -0.143 0.000 1.136 103 R CA 1.717 57.750 56.100 -0.111 0.000 0.952 103 R CB -0.502 29.725 30.300 -0.121 0.000 0.848 103 R HN 0.367 nan 8.270 nan 0.000 0.430 104 I N -0.165 120.242 120.570 -0.271 0.000 2.700 104 I HA -0.115 4.055 4.170 -0.000 0.000 0.261 104 I C 0.988 177.075 176.117 -0.050 0.000 1.219 104 I CA 1.329 62.519 61.300 -0.182 0.000 1.463 104 I CB -0.253 37.496 38.000 -0.419 0.000 1.092 104 I HN -0.048 nan 8.210 nan 0.000 0.452 105 S N 0.255 115.911 115.700 -0.073 0.000 2.763 105 S HA 0.311 4.781 4.470 -0.000 0.000 0.237 105 S C 0.924 175.523 174.600 -0.001 0.000 0.966 105 S CA -0.252 57.935 58.200 -0.021 0.000 1.017 105 S CB 0.219 63.402 63.200 -0.030 0.000 0.780 105 S HN 0.404 nan 8.310 nan 0.000 0.476 106 L N 0.107 121.330 121.223 0.001 0.000 2.993 106 L HA 0.390 4.730 4.340 -0.000 0.000 0.264 106 L C 1.990 178.867 176.870 0.011 0.000 1.154 106 L CA 0.517 55.358 54.840 0.002 0.000 0.972 106 L CB -0.372 41.680 42.059 -0.012 0.000 1.373 106 L HN 0.183 nan 8.230 nan 0.000 0.564 107 S N -0.120 115.596 115.700 0.027 0.000 2.353 107 S HA -0.210 4.260 4.470 -0.000 0.000 0.222 107 S C 2.020 176.630 174.600 0.016 0.000 1.035 107 S CA 1.509 59.721 58.200 0.021 0.000 1.025 107 S CB -0.182 63.049 63.200 0.052 0.000 0.902 107 S HN 0.339 nan 8.310 nan 0.000 0.440 108 R N 0.943 121.466 120.500 0.038 0.000 2.113 108 R HA -0.145 4.195 4.340 -0.000 0.000 0.244 108 R C 2.261 178.571 176.300 0.016 0.000 1.142 108 R CA 1.822 57.938 56.100 0.027 0.000 0.953 108 R CB -0.399 29.927 30.300 0.042 0.000 0.860 108 R HN 0.320 nan 8.270 nan 0.000 0.438 109 N N 0.297 119.008 118.700 0.020 0.000 2.084 109 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 109 N C 1.343 176.866 175.510 0.021 0.000 1.030 109 N CA 1.365 54.426 53.050 0.019 0.000 0.849 109 N CB 0.093 38.590 38.487 0.017 0.000 1.012 109 N HN 0.121 nan 8.380 nan 0.000 0.423 110 K N -0.017 120.393 120.400 0.017 0.000 2.103 110 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 110 K C 1.883 178.501 176.600 0.030 0.000 1.048 110 K CA 0.988 57.288 56.287 0.022 0.000 0.930 110 K CB -0.161 32.344 32.500 0.009 0.000 0.716 110 K HN 0.270 nan 8.250 nan 0.000 0.444 111 I N 0.902 121.485 120.570 0.021 0.000 2.133 111 I HA -0.245 3.925 4.170 -0.000 0.000 0.238 111 I C 2.448 178.560 176.117 -0.008 0.000 1.074 111 I CA 1.080 62.394 61.300 0.023 0.000 1.342 111 I CB -0.395 37.612 38.000 0.010 0.000 1.053 111 I HN 0.110 nan 8.210 nan 0.000 0.404 112 A N 0.144 122.957 122.820 -0.011 0.000 2.084 112 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 112 A C 1.851 179.450 177.584 0.025 0.000 1.161 112 A CA 2.098 54.123 52.037 -0.020 0.000 0.653 112 A CB -0.572 18.427 19.000 -0.001 0.000 0.802 112 A HN 0.413 nan 8.150 nan 0.000 0.457 113 D N -0.262 120.175 120.400 0.062 0.000 2.162 113 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 113 D C 1.759 178.099 176.300 0.067 0.000 0.964 113 D CA 0.702 54.799 54.000 0.163 0.000 0.847 113 D CB -0.259 40.620 40.800 0.131 0.000 0.988 113 D HN 0.448 nan 8.370 nan 0.000 0.480 114 L N 0.226 121.464 121.223 0.025 0.000 2.549 114 L HA -0.072 4.268 4.340 -0.000 0.000 0.229 114 L C 1.776 178.614 176.870 -0.053 0.000 1.158 114 L CA 0.256 55.122 54.840 0.044 0.000 0.842 114 L CB -0.010 42.154 42.059 0.175 0.000 0.952 114 L HN 0.107 nan 8.230 nan 0.000 0.452 115 C N -1.736 117.424 119.300 -0.232 0.000 3.019 115 C HA 0.043 4.503 4.460 -0.000 0.000 0.295 115 C C 2.432 177.256 174.990 -0.276 0.000 1.256 115 C CA 0.040 58.800 59.018 -0.429 0.000 1.706 115 C CB -0.687 26.718 27.740 -0.559 0.000 2.153 115 C HN 0.697 nan 8.230 nan 0.000 0.618 116 H N -0.077 118.942 119.070 -0.086 0.000 2.460 116 H HA -0.121 4.435 4.556 -0.000 0.000 0.297 116 H C 1.734 177.021 175.328 -0.068 0.000 1.103 116 H CA 2.136 58.141 56.048 -0.073 0.000 1.292 116 H CB -0.980 28.756 29.762 -0.042 0.000 1.376 116 H HN 0.205 nan 8.280 nan 0.000 0.531 117 T N -0.073 114.290 114.554 -0.317 0.000 2.857 117 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 117 T C 1.095 175.622 174.700 -0.288 0.000 1.048 117 T CA 1.128 63.084 62.100 -0.239 0.000 1.139 117 T CB -0.277 68.369 68.868 -0.369 0.000 0.874 117 T HN 0.296 nan 8.240 nan 0.000 0.455 118 F N 0.883 120.686 119.950 -0.246 0.000 2.407 118 F HA 0.300 4.827 4.527 -0.000 0.000 0.299 118 F C 0.978 176.681 175.800 -0.162 0.000 1.097 118 F CA 0.143 58.013 58.000 -0.216 0.000 1.422 118 F CB -0.299 38.453 39.000 -0.413 0.000 1.067 118 F HN 0.078 nan 8.300 nan 0.000 0.539 119 I N 2.451 122.985 120.570 -0.061 0.000 2.278 119 I HA 0.070 4.240 4.170 -0.000 0.000 0.296 119 I C -0.168 175.907 176.117 -0.070 0.000 1.121 119 I CA -0.468 60.757 61.300 -0.125 0.000 1.267 119 I CB -0.018 37.816 38.000 -0.275 0.000 1.447 119 I HN -0.203 nan 8.210 nan 0.000 0.509 120 K N 4.051 124.434 120.400 -0.028 0.000 2.144 120 K HA 0.184 4.504 4.320 -0.000 0.000 0.270 120 K C -0.362 176.263 176.600 0.041 0.000 1.005 120 K CA -0.778 55.510 56.287 0.001 0.000 0.932 120 K CB 0.858 33.360 32.500 0.003 0.000 1.021 120 K HN 0.386 nan 8.250 nan 0.000 0.462 121 D N 0.081 120.513 120.400 0.053 0.000 2.531 121 D HA 0.134 4.774 4.640 -0.000 0.000 0.239 121 D C 1.036 177.383 176.300 0.078 0.000 1.144 121 D CA 1.972 56.020 54.000 0.081 0.000 0.869 121 D CB 0.123 40.955 40.800 0.053 0.000 1.160 121 D HN 0.693 nan 8.370 nan 0.000 0.484 122 G N 2.250 111.115 108.800 0.109 0.000 2.175 122 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.244 122 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.244 122 G C 0.537 175.496 174.900 0.099 0.000 0.982 122 G CA 0.225 45.377 45.100 0.086 0.000 0.641 122 G HN 0.929 nan 8.290 nan 0.000 0.527 123 A N -0.303 122.588 122.820 0.119 0.000 2.386 123 A HA 0.657 4.977 4.320 -0.000 0.000 0.246 123 A C 0.582 178.245 177.584 0.132 0.000 1.089 123 A CA 1.382 53.478 52.037 0.098 0.000 0.790 123 A CB 0.410 19.440 19.000 0.051 0.000 1.042 123 A HN 0.878 nan 8.150 nan 0.000 0.497 124 T N 1.739 116.356 114.554 0.105 0.000 2.864 124 T HA 0.503 4.853 4.350 -0.000 0.000 0.299 124 T C -0.352 174.417 174.700 0.115 0.000 1.011 124 T CA 0.045 62.220 62.100 0.125 0.000 0.975 124 T CB 0.283 69.237 68.868 0.143 0.000 0.962 124 T HN 0.431 nan 8.240 nan 0.000 0.448 125 I N 3.692 124.327 120.570 0.108 0.000 2.392 125 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 125 I C -0.308 175.878 176.117 0.115 0.000 0.985 125 I CA -0.984 60.353 61.300 0.062 0.000 1.221 125 I CB 1.511 39.497 38.000 -0.023 0.000 1.366 125 I HN 0.272 nan 8.210 nan 0.000 0.467 126 L N 6.266 127.540 121.223 0.085 0.000 2.313 126 L HA 0.599 4.939 4.340 -0.000 0.000 0.283 126 L C -0.751 176.146 176.870 0.046 0.000 1.013 126 L CA 0.146 55.054 54.840 0.113 0.000 0.816 126 L CB 1.578 43.688 42.059 0.084 0.000 1.236 126 L HN 0.709 nan 8.230 nan 0.000 0.419 127 T N 1.706 116.304 114.554 0.074 0.000 2.887 127 T HA 0.427 4.777 4.350 -0.000 0.000 0.292 127 T C -1.474 173.305 174.700 0.132 0.000 1.087 127 T CA -0.534 61.594 62.100 0.048 0.000 1.009 127 T CB 1.866 70.739 68.868 0.008 0.000 1.203 127 T HN 0.605 nan 8.240 nan 0.000 0.518 128 H N 0.097 119.170 119.070 0.005 0.000 2.609 128 H HA 0.687 5.243 4.556 -0.000 0.000 0.344 128 H C 0.267 175.623 175.328 0.046 0.000 1.040 128 H CA 0.650 56.720 56.048 0.037 0.000 1.216 128 H CB 0.584 30.378 29.762 0.052 0.000 1.529 128 H HN 1.126 nan 8.280 nan 0.000 0.519 129 A N 2.677 125.270 122.820 -0.379 0.000 6.069 129 A HA -0.292 4.028 4.320 -0.000 0.000 0.278 129 A C -0.830 176.727 177.584 -0.044 0.000 2.017 129 A CA 1.113 52.996 52.037 -0.258 0.000 0.717 129 A CB -1.708 17.046 19.000 -0.410 0.000 1.159 129 A HN 0.839 nan 8.150 nan 0.000 0.378 130 Y N 0.339 120.594 120.300 -0.075 0.000 2.323 130 Y HA 0.557 5.106 4.550 -0.000 0.000 0.331 130 Y C 0.593 176.488 175.900 -0.007 0.000 1.092 130 Y CA 0.673 58.758 58.100 -0.025 0.000 1.150 130 Y CB 1.498 39.954 38.460 -0.007 0.000 1.200 130 Y HN 1.353 nan 8.280 nan 0.000 0.472 131 S N 5.446 120.939 115.700 -0.345 0.000 2.668 131 S HA 0.388 4.858 4.470 -0.000 0.000 0.277 131 S C 0.056 174.504 174.600 -0.255 0.000 1.170 131 S CA -0.822 57.295 58.200 -0.139 0.000 0.994 131 S CB 0.970 64.115 63.200 -0.092 0.000 1.051 131 S HN 0.923 nan 8.310 nan 0.000 0.484 132 R N 2.614 123.103 120.500 -0.018 0.000 2.075 132 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 132 R C 1.832 178.118 176.300 -0.022 0.000 1.126 132 R CA 1.605 57.718 56.100 0.023 0.000 0.963 132 R CB -0.617 29.768 30.300 0.142 0.000 0.858 132 R HN 0.550 nan 8.270 nan 0.000 0.435 133 V N 0.735 120.642 119.914 -0.011 0.000 2.407 133 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 133 V C 2.354 178.410 176.094 -0.063 0.000 1.055 133 V CA 1.442 63.728 62.300 -0.024 0.000 1.049 133 V CB -0.414 31.399 31.823 -0.017 0.000 0.662 133 V HN 0.105 nan 8.190 nan 0.000 0.455 134 V N -0.399 119.458 119.914 -0.095 0.000 2.343 134 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 134 V C 2.357 178.381 176.094 -0.117 0.000 1.051 134 V CA 1.947 64.175 62.300 -0.119 0.000 1.036 134 V CB -0.448 31.294 31.823 -0.135 0.000 0.654 134 V HN 0.440 nan 8.190 nan 0.000 0.451 135 L N -0.580 120.556 121.223 -0.144 0.000 2.013 135 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 135 L C 2.978 179.823 176.870 -0.042 0.000 1.073 135 L CA 1.640 56.415 54.840 -0.108 0.000 0.753 135 L CB -0.410 41.567 42.059 -0.137 0.000 0.890 135 L HN 0.277 nan 8.230 nan 0.000 0.432 136 R N -0.628 119.850 120.500 -0.036 0.000 2.083 136 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 136 R C 2.098 178.385 176.300 -0.021 0.000 1.137 136 R CA 1.459 57.551 56.100 -0.013 0.000 0.951 136 R CB -1.103 29.194 30.300 -0.006 0.000 0.851 136 R HN 0.285 nan 8.270 nan 0.000 0.434 137 V N 1.824 121.705 119.914 -0.055 0.000 2.332 137 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 137 V C 2.488 178.536 176.094 -0.077 0.000 1.055 137 V CA 1.628 63.877 62.300 -0.086 0.000 1.038 137 V CB -0.477 31.253 31.823 -0.154 0.000 0.651 137 V HN 0.229 nan 8.190 nan 0.000 0.450 138 L N -0.595 120.594 121.223 -0.057 0.000 2.156 138 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 138 L C 2.507 179.470 176.870 0.154 0.000 1.095 138 L CA 1.339 56.190 54.840 0.018 0.000 0.770 138 L CB -0.612 41.500 42.059 0.089 0.000 0.914 138 L HN 0.381 nan 8.230 nan 0.000 0.439 139 E N 0.754 121.005 120.200 0.085 0.000 2.047 139 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 139 E C 2.212 178.854 176.600 0.070 0.000 0.987 139 E CA 1.121 57.569 56.400 0.081 0.000 0.799 139 E CB -0.207 29.522 29.700 0.047 0.000 0.752 139 E HN 0.444 nan 8.360 nan 0.000 0.449 140 A N 0.728 123.574 122.820 0.044 0.000 2.259 140 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 140 A C 2.000 179.614 177.584 0.050 0.000 1.178 140 A CA 1.394 53.452 52.037 0.036 0.000 0.734 140 A CB -0.321 18.695 19.000 0.026 0.000 0.774 140 A HN 0.283 nan 8.150 nan 0.000 0.481 141 A N -1.333 121.535 122.820 0.080 0.000 1.984 141 A HA 0.316 4.636 4.320 -0.000 0.000 0.203 141 A C 2.067 179.780 177.584 0.215 0.000 1.292 141 A CA 0.936 53.039 52.037 0.110 0.000 0.782 141 A CB -0.798 18.208 19.000 0.010 0.000 0.924 141 A HN 0.713 nan 8.150 nan 0.000 0.475 142 V N 0.480 120.571 119.914 0.294 0.000 2.221 142 V HA -0.081 4.039 4.120 -0.000 0.000 0.240 142 V C 2.552 178.692 176.094 0.077 0.000 1.041 142 V CA 2.565 64.979 62.300 0.190 0.000 0.991 142 V CB -1.002 30.863 31.823 0.071 0.000 0.634 142 V HN 0.601 nan 8.190 nan 0.000 0.450 143 A N -0.061 122.791 122.820 0.053 0.000 2.204 143 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 143 A C 1.955 179.551 177.584 0.020 0.000 1.165 143 A CA 1.892 53.944 52.037 0.024 0.000 0.671 143 A CB -1.005 18.008 19.000 0.021 0.000 0.792 143 A HN 1.249 nan 8.150 nan 0.000 0.473 144 A N -0.998 121.843 122.820 0.034 0.000 2.532 144 A HA 0.460 4.780 4.320 -0.000 0.000 0.273 144 A C 0.701 178.295 177.584 0.018 0.000 1.342 144 A CA 0.190 52.234 52.037 0.012 0.000 0.929 144 A CB -0.580 18.423 19.000 0.004 0.000 1.051 144 A HN 0.455 nan 8.150 nan 0.000 0.521 145 K N -0.690 119.724 120.400 0.023 0.000 3.181 145 K HA -0.139 4.181 4.320 -0.000 0.000 0.269 145 K C -0.859 175.767 176.600 0.045 0.000 1.097 145 K CA 0.970 57.269 56.287 0.020 0.000 0.783 145 K CB -1.432 31.071 32.500 0.005 0.000 1.267 145 K HN 0.634 nan 8.250 nan 0.000 0.484 146 K N 1.084 121.534 120.400 0.084 0.000 2.427 146 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 146 K C -0.639 176.044 176.600 0.137 0.000 0.931 146 K CA -0.975 55.401 56.287 0.147 0.000 0.793 146 K CB 1.701 34.339 32.500 0.230 0.000 1.211 146 K HN 0.094 nan 8.250 nan 0.000 0.426 147 R N 3.517 124.082 120.500 0.108 0.000 2.310 147 R HA 0.476 4.815 4.340 -0.000 0.000 0.324 147 R C -0.662 175.686 176.300 0.080 0.000 0.955 147 R CA -0.623 55.465 56.100 -0.021 0.000 0.830 147 R CB 0.249 30.529 30.300 -0.033 0.000 1.154 147 R HN 0.502 nan 8.270 nan 0.000 0.458 148 F N -0.919 119.017 119.950 -0.024 0.000 2.715 148 F HA 0.718 5.245 4.527 -0.000 0.000 0.318 148 F C -0.881 174.891 175.800 -0.047 0.000 1.141 148 F CA -1.248 56.735 58.000 -0.028 0.000 0.950 148 F CB 1.412 40.400 39.000 -0.020 0.000 1.374 148 F HN 0.397 nan 8.300 nan 0.000 0.477 149 S N 0.216 116.004 115.700 0.147 0.000 2.570 149 S HA 0.892 5.362 4.470 -0.000 0.000 0.286 149 S C -1.484 173.161 174.600 0.074 0.000 1.099 149 S CA -0.782 57.412 58.200 -0.010 0.000 0.913 149 S CB 1.782 64.916 63.200 -0.109 0.000 1.085 149 S HN 0.739 nan 8.310 nan 0.000 0.480 150 V N 1.614 121.510 119.914 -0.030 0.000 2.864 150 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 150 V C -1.681 174.334 176.094 -0.132 0.000 1.073 150 V CA -0.675 61.626 62.300 0.002 0.000 0.956 150 V CB 1.661 33.537 31.823 0.089 0.000 1.023 150 V HN 0.925 nan 8.190 nan 0.000 0.435 151 Y N 1.910 122.243 120.300 0.056 0.000 2.361 151 Y HA 0.744 5.294 4.550 -0.000 0.000 0.337 151 Y C -0.190 175.739 175.900 0.048 0.000 0.965 151 Y CA -0.699 57.431 58.100 0.050 0.000 1.091 151 Y CB 2.132 40.623 38.460 0.052 0.000 1.182 151 Y HN 0.427 nan 8.280 nan 0.000 0.450 152 V N 3.374 123.421 119.914 0.222 0.000 2.888 152 V HA 0.625 4.745 4.120 -0.000 0.000 0.309 152 V C -0.659 175.523 176.094 0.145 0.000 1.114 152 V CA -0.666 61.724 62.300 0.148 0.000 0.940 152 V CB 2.262 34.134 31.823 0.081 0.000 1.021 152 V HN 0.829 nan 8.190 nan 0.000 0.426 153 T N 1.803 116.450 114.554 0.155 0.000 2.907 153 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 153 T C 1.031 175.790 174.700 0.098 0.000 1.017 153 T CA 0.302 62.493 62.100 0.153 0.000 1.118 153 T CB 1.126 70.153 68.868 0.266 0.000 0.948 153 T HN 0.984 nan 8.240 nan 0.000 0.531 154 E N 1.581 121.829 120.200 0.080 0.000 2.265 154 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 154 E C 0.672 177.296 176.600 0.040 0.000 0.996 154 E CA 0.644 57.077 56.400 0.055 0.000 0.832 154 E CB -0.337 29.392 29.700 0.047 0.000 0.756 154 E HN 0.684 nan 8.360 nan 0.000 0.491 155 S N 1.254 116.984 115.700 0.050 0.000 3.530 155 S HA -0.141 4.329 4.470 -0.000 0.000 0.472 155 S C -0.144 174.464 174.600 0.014 0.000 0.818 155 S CA 0.051 58.264 58.200 0.023 0.000 1.367 155 S CB -0.839 62.299 63.200 -0.104 0.000 0.912 155 S HN 0.427 nan 8.310 nan 0.000 0.672 156 Q N 3.244 123.053 119.800 0.015 0.000 2.474 156 Q HA 0.173 4.513 4.340 -0.000 0.000 0.256 156 Q C -1.094 174.847 176.000 -0.098 0.000 1.048 156 Q CA -0.821 54.971 55.803 -0.019 0.000 0.922 156 Q CB 0.242 28.972 28.738 -0.013 0.000 1.288 156 Q HN 0.502 nan 8.270 nan 0.000 0.484 157 P HA -0.022 nan 4.420 nan 0.000 0.245 157 P C -0.029 177.290 177.300 0.032 0.000 1.199 157 P CA 0.638 63.698 63.100 -0.068 0.000 0.807 157 P CB 0.356 31.981 31.700 -0.124 0.000 1.002 158 D N 0.136 120.595 120.400 0.098 0.000 2.325 158 D HA 0.001 4.641 4.640 -0.000 0.000 0.225 158 D C 0.936 177.283 176.300 0.079 0.000 1.096 158 D CA -0.381 53.702 54.000 0.139 0.000 0.844 158 D CB -1.019 39.927 40.800 0.244 0.000 0.925 158 D HN 0.002 nan 8.370 nan 0.000 0.513 159 L N 0.672 121.927 121.223 0.053 0.000 3.851 159 L HA -0.321 4.019 4.340 -0.000 0.000 0.438 159 L C 1.672 178.571 176.870 0.047 0.000 1.171 159 L CA 0.615 55.480 54.840 0.042 0.000 0.895 159 L CB -2.249 39.831 42.059 0.035 0.000 1.800 159 L HN 0.372 nan 8.230 nan 0.000 0.960 160 S N -1.327 114.408 115.700 0.059 0.000 2.469 160 S HA -0.104 4.366 4.470 -0.000 0.000 0.238 160 S C 1.872 176.539 174.600 0.111 0.000 0.998 160 S CA 1.017 59.262 58.200 0.075 0.000 0.957 160 S CB -0.090 63.170 63.200 0.099 0.000 0.764 160 S HN 0.610 nan 8.310 nan 0.000 0.514 161 G N 1.738 110.574 108.800 0.060 0.000 2.408 161 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 161 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 161 G C 1.555 176.496 174.900 0.069 0.000 1.150 161 G CA 0.584 45.716 45.100 0.054 0.000 0.776 161 G HN 0.576 nan 8.290 nan 0.000 0.542 162 K N 0.342 120.777 120.400 0.058 0.000 2.057 162 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 162 K C 1.660 178.292 176.600 0.054 0.000 1.049 162 K CA 0.499 56.813 56.287 0.046 0.000 0.931 162 K CB -0.091 32.430 32.500 0.035 0.000 0.714 162 K HN 0.253 nan 8.250 nan 0.000 0.440 166 K N 0.855 121.190 120.400 -0.109 0.000 2.059 166 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 166 K C 2.164 178.411 176.600 -0.588 0.000 1.050 166 K CA 1.732 57.849 56.287 -0.284 0.000 0.927 166 K CB -0.303 32.089 32.500 -0.181 0.000 0.714 166 K HN 0.572 nan 8.250 nan 0.000 0.447 167 A N 1.309 123.960 122.820 -0.282 0.000 1.978 167 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 167 A C 2.112 179.620 177.584 -0.126 0.000 1.170 167 A CA 1.316 53.259 52.037 -0.155 0.000 0.636 167 A CB -0.526 18.526 19.000 0.088 0.000 0.810 167 A HN 0.193 nan 8.150 nan 0.000 0.448 168 L N -1.069 120.085 121.223 -0.115 0.000 2.179 168 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 168 L C 2.793 179.616 176.870 -0.079 0.000 1.096 168 L CA 1.062 55.863 54.840 -0.064 0.000 0.779 168 L CB -0.510 41.524 42.059 -0.042 0.000 0.922 168 L HN 0.707 nan 8.230 nan 0.000 0.443 169 C N -0.290 118.928 119.300 -0.136 0.000 2.425 169 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 169 C C 2.566 177.560 174.990 0.006 0.000 1.280 169 C CA 0.861 59.826 59.018 -0.090 0.000 1.744 169 C CB -1.023 26.651 27.740 -0.110 0.000 1.989 169 C HN 0.539 nan 8.230 nan 0.000 0.491 170 H N 0.036 119.104 119.070 -0.003 0.000 2.518 170 H HA -0.021 4.534 4.556 -0.000 0.000 0.292 170 H C 1.513 176.834 175.328 -0.011 0.000 1.068 170 H CA 1.211 57.258 56.048 -0.002 0.000 1.275 170 H CB -0.049 29.720 29.762 0.012 0.000 1.375 170 H HN 0.474 nan 8.280 nan 0.000 0.563 171 L N 0.265 121.540 121.223 0.086 0.000 2.667 171 L HA 0.076 4.416 4.340 -0.000 0.000 0.232 171 L C 0.193 177.047 176.870 -0.025 0.000 1.138 171 L CA -0.236 54.621 54.840 0.028 0.000 0.921 171 L CB 0.197 42.267 42.059 0.018 0.000 1.180 171 L HN 0.248 nan 8.230 nan 0.000 0.487 172 N N 0.890 119.577 118.700 -0.021 0.000 2.727 172 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 172 N C -0.325 175.112 175.510 -0.121 0.000 1.048 172 N CA 1.011 54.028 53.050 -0.056 0.000 0.714 172 N CB -1.151 37.307 38.487 -0.048 0.000 0.959 172 N HN 0.298 nan 8.380 nan 0.000 0.544 173 V N -2.015 117.813 119.914 -0.144 0.000 2.427 173 V HA 0.719 4.839 4.120 -0.000 0.000 0.286 173 V C -2.158 173.828 176.094 -0.180 0.000 1.034 173 V CA -1.995 60.156 62.300 -0.249 0.000 0.893 173 V CB 1.842 33.486 31.823 -0.298 0.000 0.982 173 V HN -0.119 nan 8.190 nan 0.000 0.452 174 P HA 0.343 nan 4.420 nan 0.000 0.267 174 P C -0.784 176.426 177.300 -0.150 0.000 1.209 174 P CA 0.271 63.282 63.100 -0.150 0.000 0.763 174 P CB 1.093 32.702 31.700 -0.152 0.000 0.816 175 V N 3.660 123.497 119.914 -0.128 0.000 2.851 175 V HA 0.556 4.675 4.120 -0.000 0.000 0.307 175 V C -1.131 174.901 176.094 -0.104 0.000 1.129 175 V CA -0.189 62.037 62.300 -0.124 0.000 0.932 175 V CB 2.552 34.333 31.823 -0.071 0.000 1.024 175 V HN 0.464 nan 8.190 nan 0.000 0.426 176 T N 5.684 120.163 114.554 -0.126 0.000 2.824 176 T HA 0.628 4.978 4.350 -0.000 0.000 0.282 176 T C -0.655 174.127 174.700 0.137 0.000 0.993 176 T CA -0.403 61.699 62.100 0.003 0.000 0.967 176 T CB 1.637 70.515 68.868 0.016 0.000 0.960 176 T HN 0.613 nan 8.240 nan 0.000 0.441 177 V N 4.056 124.042 119.914 0.120 0.000 2.481 177 V HA 0.673 4.793 4.120 -0.000 0.000 0.286 177 V C 0.314 176.489 176.094 0.135 0.000 1.042 177 V CA -0.564 61.808 62.300 0.120 0.000 0.928 177 V CB 1.289 33.154 31.823 0.071 0.000 0.986 177 V HN 0.814 nan 8.190 nan 0.000 0.462 178 V N 3.157 123.150 119.914 0.131 0.000 3.126 178 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 178 V C -0.645 175.486 176.094 0.063 0.000 1.138 178 V CA -1.182 61.173 62.300 0.093 0.000 1.034 178 V CB 1.941 33.818 31.823 0.089 0.000 1.075 178 V HN 0.510 nan 8.190 nan 0.000 0.442 179 L N 2.006 123.246 121.223 0.029 0.000 2.395 179 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 179 L C 1.491 178.381 176.870 0.034 0.000 1.133 179 L CA 0.505 55.358 54.840 0.022 0.000 0.812 179 L CB 0.350 42.404 42.059 -0.008 0.000 1.125 179 L HN 0.766 nan 8.230 nan 0.000 0.452 180 D N 2.202 122.630 120.400 0.047 0.000 2.190 180 D HA -0.227 4.413 4.640 -0.000 0.000 0.200 180 D C 1.683 177.995 176.300 0.021 0.000 0.992 180 D CA 1.676 55.709 54.000 0.055 0.000 0.854 180 D CB 0.171 41.009 40.800 0.063 0.000 0.936 180 D HN 0.702 nan 8.370 nan 0.000 0.462 181 A N 0.654 123.477 122.820 0.005 0.000 2.121 181 A HA 0.127 4.447 4.320 -0.000 0.000 0.218 181 A C 1.984 179.564 177.584 -0.007 0.000 1.154 181 A CA 1.256 53.288 52.037 -0.009 0.000 0.679 181 A CB -0.085 18.902 19.000 -0.022 0.000 0.795 181 A HN 0.207 nan 8.150 nan 0.000 0.458 182 A N -0.643 122.177 122.820 -0.000 0.000 2.507 182 A HA 0.492 4.812 4.320 -0.000 0.000 0.270 182 A C 1.432 179.062 177.584 0.077 0.000 1.318 182 A CA 0.264 52.317 52.037 0.026 0.000 0.924 182 A CB -0.279 18.700 19.000 -0.034 0.000 1.061 182 A HN 0.182 nan 8.150 nan 0.000 0.516 183 V N -0.282 119.656 119.914 0.040 0.000 2.323 183 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 183 V C 2.708 178.811 176.094 0.016 0.000 1.041 183 V CA 2.304 64.616 62.300 0.021 0.000 1.025 183 V CB -0.874 30.949 31.823 0.001 0.000 0.656 183 V HN 0.590 nan 8.190 nan 0.000 0.451 184 G N -1.884 106.932 108.800 0.026 0.000 2.598 184 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 184 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 184 G C 1.431 176.349 174.900 0.031 0.000 1.131 184 G CA 0.751 45.859 45.100 0.014 0.000 0.785 184 G HN 0.601 nan 8.290 nan 0.000 0.539 185 Y N 0.028 120.290 120.300 -0.064 0.000 2.269 185 Y HA 0.379 4.929 4.550 -0.000 0.000 0.294 185 Y C 1.286 177.123 175.900 -0.104 0.000 1.120 185 Y CA -0.322 57.736 58.100 -0.069 0.000 1.159 185 Y CB 0.025 38.448 38.460 -0.062 0.000 1.024 185 Y HN 0.085 nan 8.280 nan 0.000 0.532 189 K N 1.678 122.016 120.400 -0.103 0.000 2.410 189 K HA 0.624 4.944 4.320 -0.000 0.000 0.200 189 K C 0.324 176.957 176.600 0.055 0.000 1.023 189 K CA 0.175 56.447 56.287 -0.024 0.000 1.149 189 K CB 1.264 33.753 32.500 -0.018 0.000 0.859 189 K HN 0.144 nan 8.250 nan 0.000 0.514 190 A N 0.937 123.771 122.820 0.023 0.000 2.306 190 A HA 0.286 4.606 4.320 -0.000 0.000 0.330 190 A C -0.173 177.438 177.584 0.045 0.000 1.146 190 A CA -0.766 51.312 52.037 0.069 0.000 0.827 190 A CB 0.822 19.847 19.000 0.040 0.000 1.178 190 A HN 0.192 nan 8.150 nan 0.000 0.490 191 D N -0.311 120.122 120.400 0.055 0.000 2.323 191 D HA 0.205 4.845 4.640 -0.000 0.000 0.218 191 D C 0.388 176.700 176.300 0.020 0.000 0.973 191 D CA 1.269 55.293 54.000 0.040 0.000 0.890 191 D CB 0.258 41.090 40.800 0.053 0.000 1.011 191 D HN 0.606 nan 8.370 nan 0.000 0.499 192 L N -2.103 119.126 121.223 0.011 0.000 2.775 192 L HA 0.576 4.916 4.340 -0.000 0.000 0.263 192 L C -1.192 175.645 176.870 -0.056 0.000 1.017 192 L CA -1.206 53.609 54.840 -0.043 0.000 0.891 192 L CB 2.339 44.401 42.059 0.005 0.000 1.482 192 L HN -0.220 nan 8.230 nan 0.000 0.410 193 V N -0.260 119.568 119.914 -0.143 0.000 2.604 193 V HA 0.735 4.855 4.120 -0.000 0.000 0.305 193 V C -0.659 175.256 176.094 -0.299 0.000 1.043 193 V CA -0.381 61.809 62.300 -0.183 0.000 0.888 193 V CB 1.758 33.477 31.823 -0.174 0.000 0.995 193 V HN 0.740 nan 8.190 nan 0.000 0.429 194 I N 4.734 125.170 120.570 -0.222 0.000 2.474 194 I HA 0.772 4.942 4.170 -0.000 0.000 0.294 194 I C -0.708 175.272 176.117 -0.228 0.000 1.005 194 I CA -0.939 60.238 61.300 -0.205 0.000 1.113 194 I CB 2.085 40.003 38.000 -0.136 0.000 1.289 194 I HN 0.503 nan 8.210 nan 0.000 0.436 195 V N 3.502 123.271 119.914 -0.242 0.000 3.087 195 V HA 0.673 4.792 4.120 -0.000 0.000 0.306 195 V C 0.237 176.293 176.094 -0.062 0.000 1.187 195 V CA -0.480 61.734 62.300 -0.143 0.000 0.999 195 V CB 2.382 34.098 31.823 -0.179 0.000 1.049 195 V HN 0.905 nan 8.190 nan 0.000 0.431 196 G N 1.091 109.884 108.800 -0.011 0.000 2.531 196 G HA2 0.814 4.774 3.960 -0.000 0.000 0.313 196 G HA3 0.814 4.774 3.960 -0.000 0.000 0.313 196 G C -0.719 174.209 174.900 0.048 0.000 1.238 196 G CA -0.032 45.075 45.100 0.011 0.000 0.994 196 G HN 1.269 nan 8.290 nan 0.000 0.493 197 A N -1.012 121.835 122.820 0.044 0.000 2.449 197 A HA 0.667 4.987 4.320 -0.000 0.000 0.302 197 A C 0.351 177.967 177.584 0.053 0.000 1.048 197 A CA -0.431 51.638 52.037 0.054 0.000 0.708 197 A CB 1.858 20.877 19.000 0.032 0.000 1.274 197 A HN 0.661 nan 8.150 nan 0.000 0.410 198 E N 0.921 121.159 120.200 0.063 0.000 2.170 198 E HA 0.231 4.581 4.350 -0.000 0.000 0.191 198 E C 0.795 177.411 176.600 0.027 0.000 0.981 198 E CA 0.905 57.340 56.400 0.059 0.000 0.830 198 E CB 0.338 30.076 29.700 0.064 0.000 0.775 198 E HN 0.860 nan 8.360 nan 0.000 0.470 199 G N -0.359 108.448 108.800 0.011 0.000 2.742 199 G HA2 0.430 4.390 3.960 -0.000 0.000 0.296 199 G HA3 0.430 4.390 3.960 -0.000 0.000 0.296 199 G C -1.585 173.297 174.900 -0.031 0.000 1.436 199 G CA -0.610 44.483 45.100 -0.011 0.000 0.928 199 G HN -0.031 nan 8.290 nan 0.000 0.520 200 V N 2.007 121.873 119.914 -0.079 0.000 2.357 200 V HA 0.554 4.673 4.120 -0.000 0.000 0.284 200 V C 0.792 176.754 176.094 -0.220 0.000 1.018 200 V CA -0.687 61.481 62.300 -0.221 0.000 0.841 200 V CB 0.951 32.450 31.823 -0.539 0.000 0.991 200 V HN 0.906 nan 8.190 nan 0.000 0.437 201 V N 2.078 121.892 119.914 -0.167 0.000 3.170 201 V HA 0.432 4.552 4.120 -0.000 0.000 0.309 201 V C 1.203 177.118 176.094 -0.297 0.000 1.071 201 V CA -0.378 61.816 62.300 -0.177 0.000 1.063 201 V CB 0.788 32.536 31.823 -0.124 0.000 1.123 201 V HN 0.841 nan 8.190 nan 0.000 0.464 202 E N 1.633 121.620 120.200 -0.355 0.000 2.393 202 E HA -0.189 4.161 4.350 -0.000 0.000 0.201 202 E C 0.808 177.051 176.600 -0.595 0.000 1.025 202 E CA 1.497 57.640 56.400 -0.428 0.000 0.856 202 E CB -0.255 29.230 29.700 -0.359 0.000 0.771 202 E HN 0.937 nan 8.360 nan 0.000 0.526 203 N N -0.823 117.454 118.700 -0.705 0.000 2.214 203 N HA 0.073 4.813 4.740 -0.000 0.000 0.214 203 N C 0.997 176.371 175.510 -0.227 0.000 1.132 203 N CA 0.560 53.311 53.050 -0.500 0.000 0.856 203 N CB 0.912 39.087 38.487 -0.519 0.000 1.020 203 N HN 0.117 nan 8.380 nan 0.000 0.509 204 G N -1.503 107.155 108.800 -0.237 0.000 2.175 204 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.244 204 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.244 204 G C 0.404 175.223 174.900 -0.136 0.000 0.982 204 G CA -0.012 44.977 45.100 -0.185 0.000 0.641 204 G HN 0.778 nan 8.290 nan 0.000 0.527 205 G N -0.237 108.515 108.800 -0.081 0.000 2.588 205 G HA2 0.781 4.741 3.960 -0.000 0.000 0.281 205 G HA3 0.781 4.741 3.960 -0.000 0.000 0.281 205 G C 0.101 174.994 174.900 -0.012 0.000 1.236 205 G CA -0.206 44.883 45.100 -0.019 0.000 0.969 205 G HN 1.531 nan 8.290 nan 0.000 0.504 206 I N -2.752 117.813 120.570 -0.008 0.000 2.894 206 I HA 0.644 4.814 4.170 -0.000 0.000 0.302 206 I C -1.168 175.009 176.117 0.099 0.000 1.188 206 I CA -1.272 60.046 61.300 0.030 0.000 1.014 206 I CB 2.481 40.491 38.000 0.018 0.000 1.242 206 I HN 0.286 nan 8.210 nan 0.000 0.430 207 I N 4.118 124.747 120.570 0.099 0.000 2.377 207 I HA 0.476 4.646 4.170 -0.000 0.000 0.293 207 I C -0.332 175.843 176.117 0.096 0.000 0.987 207 I CA -0.285 61.086 61.300 0.118 0.000 1.185 207 I CB 1.537 39.589 38.000 0.086 0.000 1.341 207 I HN 0.727 nan 8.210 nan 0.000 0.455 208 N N 3.543 122.314 118.700 0.119 0.000 2.927 208 N HA 0.178 4.918 4.740 -0.000 0.000 0.248 208 N C -1.131 174.485 175.510 0.176 0.000 1.443 208 N CA -0.883 52.251 53.050 0.141 0.000 0.870 208 N CB 1.891 40.470 38.487 0.154 0.000 1.444 208 N HN 0.349 nan 8.380 nan 0.000 0.519 209 K N 1.955 122.481 120.400 0.209 0.000 2.477 209 K HA -0.036 4.284 4.320 -0.000 0.000 0.275 209 K C -0.014 176.748 176.600 0.269 0.000 1.054 209 K CA -0.052 56.379 56.287 0.239 0.000 1.135 209 K CB -0.302 32.309 32.500 0.186 0.000 0.854 209 K HN 0.418 nan 8.250 nan 0.000 0.484 210 I N 4.778 125.452 120.570 0.174 0.000 3.076 210 I HA 0.007 4.177 4.170 -0.000 0.000 0.321 210 I C 1.280 177.491 176.117 0.157 0.000 1.216 210 I CA 2.383 63.742 61.300 0.099 0.000 1.460 210 I CB -0.131 37.861 38.000 -0.013 0.000 1.313 210 I HN 0.882 nan 8.210 nan 0.000 0.546 211 G N 3.508 112.314 108.800 0.011 0.000 2.278 211 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.210 211 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.210 211 G C 0.918 175.574 174.900 -0.406 0.000 1.000 211 G CA 0.262 45.259 45.100 -0.171 0.000 0.635 211 G HN 0.660 nan 8.290 nan 0.000 0.495 212 T N 0.913 115.323 114.554 -0.240 0.000 2.746 212 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 212 T C 1.983 176.626 174.700 -0.095 0.000 1.039 212 T CA 1.939 63.967 62.100 -0.120 0.000 1.142 212 T CB -0.308 68.630 68.868 0.116 0.000 0.866 212 T HN 0.511 nan 8.240 nan 0.000 0.444 213 N N 1.640 120.274 118.700 -0.111 0.000 2.043 213 N HA -0.126 4.614 4.740 -0.000 0.000 0.193 213 N C 1.124 176.533 175.510 -0.168 0.000 1.037 213 N CA 1.097 54.052 53.050 -0.158 0.000 0.851 213 N CB -0.263 38.153 38.487 -0.117 0.000 1.027 213 N HN 0.637 nan 8.380 nan 0.000 0.422 217 V N 0.494 120.269 119.914 -0.231 0.000 2.343 217 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 217 V C 2.515 178.546 176.094 -0.105 0.000 1.051 217 V CA 2.569 64.773 62.300 -0.159 0.000 1.036 217 V CB -0.960 30.787 31.823 -0.127 0.000 0.654 217 V HN 0.766 nan 8.190 nan 0.000 0.451 218 C N -0.030 119.222 119.300 -0.080 0.000 2.466 218 C HA 0.001 4.461 4.460 -0.000 0.000 0.278 218 C C 3.082 178.050 174.990 -0.037 0.000 1.288 218 C CA 0.551 59.539 59.018 -0.049 0.000 1.722 218 C CB -1.287 26.432 27.740 -0.034 0.000 2.017 218 C HN 0.626 nan 8.230 nan 0.000 0.488 219 A N 0.648 123.458 122.820 -0.017 0.000 1.940 219 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 219 A C 2.158 179.728 177.584 -0.023 0.000 1.176 219 A CA 2.217 54.262 52.037 0.013 0.000 0.631 219 A CB -0.518 18.559 19.000 0.128 0.000 0.814 219 A HN 0.711 nan 8.150 nan 0.000 0.446 220 K N -0.371 119.992 120.400 -0.063 0.000 2.062 220 K HA 0.076 4.396 4.320 -0.000 0.000 0.205 220 K C 2.031 178.600 176.600 -0.053 0.000 1.051 220 K CA 1.116 57.361 56.287 -0.070 0.000 0.941 220 K CB -0.342 32.093 32.500 -0.108 0.000 0.719 220 K HN 0.299 nan 8.250 nan 0.000 0.440 221 A N 0.778 123.567 122.820 -0.052 0.000 2.019 221 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 221 A C 1.570 179.133 177.584 -0.034 0.000 1.164 221 A CA 1.256 53.268 52.037 -0.042 0.000 0.644 221 A CB -0.240 18.736 19.000 -0.041 0.000 0.805 221 A HN 0.481 nan 8.150 nan 0.000 0.449 222 Q N -1.583 118.197 119.800 -0.033 0.000 2.220 222 Q HA 0.085 4.425 4.340 -0.000 0.000 0.205 222 Q C 0.118 176.103 176.000 -0.024 0.000 0.865 222 Q CA 0.070 55.855 55.803 -0.029 0.000 0.960 222 Q CB 0.253 28.972 28.738 -0.032 0.000 1.097 222 Q HN 0.660 nan 8.270 nan 0.000 0.493 223 N N 1.126 119.810 118.700 -0.025 0.000 2.778 223 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 223 N C -1.130 174.366 175.510 -0.022 0.000 1.069 223 N CA 0.739 53.775 53.050 -0.022 0.000 0.831 223 N CB -0.297 38.181 38.487 -0.015 0.000 1.142 223 N HN 0.060 nan 8.380 nan 0.000 0.573 224 K N 1.213 121.599 120.400 -0.024 0.000 2.339 224 K HA 0.248 4.568 4.320 -0.000 0.000 0.286 224 K C -2.251 174.312 176.600 -0.062 0.000 1.050 224 K CA -1.274 54.994 56.287 -0.031 0.000 0.956 224 K CB 0.336 32.825 32.500 -0.018 0.000 0.990 224 K HN 0.258 nan 8.250 nan 0.000 0.475 225 P HA 0.007 nan 4.420 nan 0.000 0.268 225 P C -0.742 176.320 177.300 -0.397 0.000 1.204 225 P CA -0.034 62.882 63.100 -0.307 0.000 0.768 225 P CB 0.320 31.751 31.700 -0.449 0.000 0.842 226 F N 4.364 124.031 119.950 -0.472 0.000 2.388 226 F HA 0.399 4.926 4.527 -0.000 0.000 0.358 226 F C -0.887 174.744 175.800 -0.282 0.000 1.122 226 F CA -0.543 57.267 58.000 -0.317 0.000 1.056 226 F CB 0.670 39.568 39.000 -0.171 0.000 1.155 226 F HN 0.184 nan 8.300 nan 0.000 0.461 227 Y N 4.507 124.663 120.300 -0.241 0.000 2.393 227 Y HA 0.626 5.176 4.550 -0.000 0.000 0.341 227 Y C -0.568 175.225 175.900 -0.179 0.000 0.988 227 Y CA -1.465 56.581 58.100 -0.090 0.000 1.078 227 Y CB 1.675 40.127 38.460 -0.013 0.000 1.203 227 Y HN 0.223 nan 8.280 nan 0.000 0.453 228 V N 3.832 123.847 119.914 0.168 0.000 2.513 228 V HA 0.520 4.640 4.120 -0.000 0.000 0.299 228 V C -0.693 175.477 176.094 0.127 0.000 1.035 228 V CA -0.927 61.421 62.300 0.080 0.000 0.889 228 V CB 1.925 33.809 31.823 0.102 0.000 0.988 228 V HN 0.516 nan 8.190 nan 0.000 0.440 229 V N 4.263 124.211 119.914 0.057 0.000 2.350 229 V HA 0.886 5.006 4.120 -0.000 0.000 0.285 229 V C 0.079 176.185 176.094 0.021 0.000 1.014 229 V CA -0.074 62.258 62.300 0.053 0.000 0.831 229 V CB 1.205 33.010 31.823 -0.030 0.000 1.000 229 V HN 1.074 nan 8.190 nan 0.000 0.433 230 A N 4.179 127.015 122.820 0.027 0.000 2.589 230 A HA 0.800 5.120 4.320 -0.000 0.000 0.296 230 A C -0.892 176.656 177.584 -0.060 0.000 1.062 230 A CA -0.841 51.184 52.037 -0.021 0.000 0.686 230 A CB 1.279 20.276 19.000 -0.005 0.000 1.282 230 A HN 0.702 nan 8.150 nan 0.000 0.404 231 E N 0.797 120.851 120.200 -0.244 0.000 2.392 231 E HA 0.273 4.622 4.350 -0.000 0.000 0.264 231 E C 1.347 177.699 176.600 -0.412 0.000 1.024 231 E CA 0.553 56.676 56.400 -0.461 0.000 0.903 231 E CB 0.714 29.771 29.700 -1.070 0.000 0.963 231 E HN 0.739 nan 8.360 nan 0.000 0.432 232 S N 2.059 117.540 115.700 -0.365 0.000 2.442 232 S HA -0.198 4.272 4.470 -0.000 0.000 0.236 232 S C 1.496 175.927 174.600 -0.282 0.000 1.007 232 S CA 0.812 58.687 58.200 -0.542 0.000 0.965 232 S CB -0.559 62.231 63.200 -0.683 0.000 0.773 232 S HN 0.609 nan 8.310 nan 0.000 0.504 233 F N 0.873 120.812 119.950 -0.019 0.000 2.771 233 F HA 0.458 4.984 4.527 -0.000 0.000 0.299 233 F C 1.479 177.382 175.800 0.171 0.000 1.177 233 F CA -0.458 57.588 58.000 0.077 0.000 1.450 233 F CB -0.567 38.479 39.000 0.077 0.000 1.114 233 F HN 0.085 nan 8.300 nan 0.000 0.587 234 K N -0.325 120.133 120.400 0.096 0.000 2.367 234 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 234 K C -0.319 176.479 176.600 0.331 0.000 1.027 234 K CA -0.282 56.122 56.287 0.195 0.000 1.075 234 K CB 0.022 32.535 32.500 0.020 0.000 0.845 234 K HN 0.066 nan 8.250 nan 0.000 0.529 235 F N 1.549 121.555 119.950 0.094 0.000 2.519 235 F HA 0.012 4.539 4.527 -0.000 0.000 0.375 235 F C 0.455 176.408 175.800 0.255 0.000 1.084 235 F CA -0.555 57.535 58.000 0.151 0.000 1.147 235 F CB 0.059 39.179 39.000 0.201 0.000 1.088 235 F HN -0.288 nan 8.300 nan 0.000 0.555 236 V N 5.792 125.857 119.914 0.252 0.000 2.732 236 V HA 0.505 4.625 4.120 -0.000 0.000 0.310 236 V C 0.169 176.292 176.094 0.048 0.000 1.053 236 V CA -1.097 61.314 62.300 0.185 0.000 0.957 236 V CB 1.717 33.583 31.823 0.073 0.000 1.018 236 V HN 0.659 nan 8.190 nan 0.000 0.452 237 R N 5.954 126.442 120.500 -0.021 0.000 2.891 237 R HA 0.528 4.868 4.340 -0.000 0.000 0.248 237 R C -1.023 175.276 176.300 -0.002 0.000 1.439 237 R CA 0.040 56.074 56.100 -0.111 0.000 1.288 237 R CB -0.184 29.980 30.300 -0.225 0.000 1.212 237 R HN 0.532 nan 8.270 nan 0.000 0.605 238 L N 1.353 122.580 121.223 0.006 0.000 2.466 238 L HA 0.451 4.791 4.340 -0.000 0.000 0.258 238 L C -0.894 176.002 176.870 0.044 0.000 0.973 238 L CA -0.770 54.104 54.840 0.056 0.000 0.826 238 L CB 2.481 44.587 42.059 0.077 0.000 1.372 238 L HN 0.433 nan 8.230 nan 0.000 0.409 239 F N 4.118 124.035 119.950 -0.054 0.000 2.593 239 F HA 0.353 4.880 4.527 -0.000 0.000 0.336 239 F C -2.036 173.682 175.800 -0.136 0.000 1.491 239 F CA -1.441 56.511 58.000 -0.079 0.000 1.114 239 F CB 1.108 40.075 39.000 -0.055 0.000 1.468 239 F HN 0.206 nan 8.300 nan 0.000 0.579 240 P HA 0.173 nan 4.420 nan 0.000 0.275 240 P C 0.110 177.214 177.300 -0.327 0.000 1.228 240 P CA -0.164 62.806 63.100 -0.218 0.000 0.786 240 P CB 2.297 33.737 31.700 -0.433 0.000 0.927 241 L N 1.058 122.164 121.223 -0.194 0.000 2.701 241 L HA 0.144 4.484 4.340 -0.000 0.000 0.238 241 L C 0.408 177.291 176.870 0.021 0.000 1.106 241 L CA 0.246 55.060 54.840 -0.044 0.000 0.898 241 L CB -0.161 41.913 42.059 0.025 0.000 1.188 241 L HN 0.544 nan 8.230 nan 0.000 0.508 242 N N -3.910 114.744 118.700 -0.077 0.000 3.020 242 N HA 0.093 4.833 4.740 -0.000 0.000 0.248 242 N C -0.003 175.545 175.510 0.062 0.000 1.480 242 N CA -0.751 52.354 53.050 0.092 0.000 0.874 242 N CB 0.357 38.885 38.487 0.068 0.000 1.433 242 N HN -0.339 nan 8.380 nan 0.000 0.530 243 Q N -0.140 119.740 119.800 0.133 0.000 2.181 243 Q HA -0.213 4.127 4.340 -0.000 0.000 0.205 243 Q C 1.396 177.434 176.000 0.063 0.000 0.980 243 Q CA 1.652 57.522 55.803 0.112 0.000 0.862 243 Q CB -0.420 28.374 28.738 0.094 0.000 0.905 243 Q HN 0.847 nan 8.270 nan 0.000 0.429 244 Q N 0.496 120.323 119.800 0.046 0.000 2.170 244 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 244 Q C 0.827 176.840 176.000 0.022 0.000 0.976 244 Q CA 1.287 57.112 55.803 0.037 0.000 0.858 244 Q CB 0.224 28.979 28.738 0.028 0.000 0.907 244 Q HN 0.291 nan 8.270 nan 0.000 0.433 245 D N -0.239 120.156 120.400 -0.008 0.000 2.224 245 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 245 D C 0.112 176.412 176.300 0.001 0.000 0.965 245 D CA 0.285 54.272 54.000 -0.022 0.000 0.852 245 D CB 0.083 40.842 40.800 -0.068 0.000 0.947 245 D HN 0.052 nan 8.370 nan 0.000 0.494 246 V N 3.260 123.184 119.914 0.016 0.000 2.493 246 V HA 0.031 4.151 4.120 -0.000 0.000 0.292 246 V C -1.965 174.181 176.094 0.087 0.000 1.016 246 V CA -1.067 61.283 62.300 0.083 0.000 1.097 246 V CB 0.460 32.351 31.823 0.114 0.000 0.947 246 V HN -0.043 nan 8.190 nan 0.000 0.479 247 P HA 0.031 nan 4.420 nan 0.000 0.265 247 P C 0.490 177.770 177.300 -0.034 0.000 1.187 247 P CA 0.039 63.106 63.100 -0.055 0.000 0.766 247 P CB 0.499 32.030 31.700 -0.281 0.000 0.820 248 D N 2.600 123.020 120.400 0.033 0.000 2.149 248 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 248 D C 1.612 178.000 176.300 0.146 0.000 0.990 248 D CA 1.298 55.424 54.000 0.211 0.000 0.839 248 D CB -0.134 40.807 40.800 0.234 0.000 0.948 248 D HN 0.484 nan 8.370 nan 0.000 0.460 249 K N -0.016 120.327 120.400 -0.095 0.000 2.218 249 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 249 K C 1.657 178.181 176.600 -0.127 0.000 1.046 249 K CA 0.998 57.168 56.287 -0.195 0.000 0.933 249 K CB -0.126 32.102 32.500 -0.453 0.000 0.728 249 K HN 0.228 nan 8.250 nan 0.000 0.454 250 F N -0.299 119.702 119.950 0.085 0.000 2.678 250 F HA 0.119 4.646 4.527 -0.000 0.000 0.291 250 F C 2.147 177.966 175.800 0.032 0.000 1.123 250 F CA -0.285 57.753 58.000 0.063 0.000 1.395 250 F CB 0.306 39.344 39.000 0.063 0.000 1.121 250 F HN -0.152 nan 8.300 nan 0.000 0.592 251 K N -0.118 120.334 120.400 0.087 0.000 2.103 251 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 251 K C -0.352 176.022 176.600 -0.377 0.000 1.052 251 K CA 1.093 57.232 56.287 -0.247 0.000 0.945 251 K CB 0.084 32.197 32.500 -0.646 0.000 0.722 251 K HN 0.190 nan 8.250 nan 0.000 0.443 267 K N 3.108 123.509 120.400 0.001 0.000 2.303 267 K HA 0.825 5.144 4.320 -0.000 0.000 0.233 267 K C -1.124 175.471 176.600 -0.008 0.000 1.046 267 K CA -0.594 55.694 56.287 0.001 0.000 0.895 267 K CB 1.648 34.145 32.500 -0.004 0.000 1.220 267 K HN 0.702 nan 8.250 nan 0.000 0.470 268 E N 0.859 121.051 120.200 -0.014 0.000 2.343 268 E HA 0.093 4.443 4.350 -0.000 0.000 0.286 268 E C -1.828 174.696 176.600 -0.127 0.000 0.915 268 E CA -0.442 55.911 56.400 -0.078 0.000 0.784 268 E CB 2.219 31.911 29.700 -0.013 0.000 1.251 268 E HN 0.483 nan 8.360 nan 0.000 0.407 269 E N 2.190 122.258 120.200 -0.220 0.000 2.151 269 E HA 0.229 4.579 4.350 -0.000 0.000 0.275 269 E C -0.871 175.553 176.600 -0.293 0.000 0.936 269 E CA -0.508 55.818 56.400 -0.123 0.000 0.777 269 E CB 0.696 30.382 29.700 -0.023 0.000 1.108 269 E HN 0.414 nan 8.360 nan 0.000 0.401 270 H N 4.576 123.755 119.070 0.181 0.000 2.355 270 H HA 0.259 4.815 4.556 -0.000 0.000 0.232 270 H C -2.342 173.027 175.328 0.070 0.000 1.422 270 H CA -1.983 54.121 56.048 0.093 0.000 1.261 270 H CB 0.347 30.175 29.762 0.110 0.000 1.595 270 H HN 0.288 nan 8.280 nan 0.000 0.529 271 P HA -0.037 nan 4.420 nan 0.000 0.271 271 P C 0.381 177.596 177.300 -0.142 0.000 1.226 271 P CA -0.039 62.969 63.100 -0.153 0.000 0.765 271 P CB 0.694 32.333 31.700 -0.102 0.000 0.835 272 W N 3.188 124.442 121.300 -0.077 0.000 2.658 272 W HA 0.085 4.745 4.660 -0.000 0.000 0.263 272 W C 0.675 177.215 176.519 0.036 0.000 1.274 272 W CA 0.539 57.894 57.345 0.016 0.000 1.343 272 W CB 0.241 29.718 29.460 0.028 0.000 1.106 272 W HN 0.148 nan 8.180 nan 0.000 0.615 273 V N -1.270 118.749 119.914 0.175 0.000 3.160 273 V HA 0.746 4.866 4.120 -0.000 0.000 0.310 273 V C -1.064 175.087 176.094 0.095 0.000 1.181 273 V CA -1.107 61.283 62.300 0.151 0.000 1.047 273 V CB 1.916 33.843 31.823 0.173 0.000 1.068 273 V HN -0.040 nan 8.190 nan 0.000 0.441 274 D N 0.089 120.551 120.400 0.105 0.000 2.579 274 D HA 0.501 5.140 4.640 -0.000 0.000 0.257 274 D C -1.270 175.114 176.300 0.140 0.000 1.176 274 D CA -0.590 53.470 54.000 0.099 0.000 0.914 274 D CB 1.744 42.574 40.800 0.049 0.000 1.431 274 D HN 0.899 nan 8.370 nan 0.000 0.454 275 Y N -0.317 119.991 120.300 0.014 0.000 2.387 275 Y HA 0.628 5.178 4.550 -0.000 0.000 0.336 275 Y C -1.013 174.871 175.900 -0.026 0.000 1.067 275 Y CA -0.404 57.699 58.100 0.003 0.000 1.114 275 Y CB 2.221 40.688 38.460 0.013 0.000 1.208 275 Y HN 0.384 nan 8.280 nan 0.000 0.458 276 T N 6.318 120.434 114.554 -0.731 0.000 2.833 276 T HA 0.661 5.011 4.350 -0.000 0.000 0.297 276 T C -0.271 173.801 174.700 -1.047 0.000 1.015 276 T CA -0.449 61.215 62.100 -0.727 0.000 0.963 276 T CB 0.531 69.163 68.868 -0.393 0.000 0.955 276 T HN 0.926 nan 8.240 nan 0.000 0.449 277 A N 5.573 127.784 122.820 -1.016 0.000 2.507 277 A HA 0.372 4.692 4.320 -0.000 0.000 0.235 277 A C -0.619 176.787 177.584 -0.297 0.000 1.070 277 A CA -0.996 50.701 52.037 -0.567 0.000 0.768 277 A CB 0.027 18.901 19.000 -0.210 0.000 1.011 277 A HN 0.544 nan 8.150 nan 0.000 0.502 278 P HA -0.160 nan 4.420 nan 0.000 0.219 278 P C 1.168 178.410 177.300 -0.096 0.000 1.146 278 P CA 1.844 64.886 63.100 -0.097 0.000 0.808 278 P CB -0.163 31.508 31.700 -0.047 0.000 0.779 279 S N -0.839 114.808 115.700 -0.089 0.000 2.555 279 S HA 0.017 4.487 4.470 -0.000 0.000 0.230 279 S C 1.758 176.282 174.600 -0.126 0.000 0.978 279 S CA 0.436 58.587 58.200 -0.081 0.000 0.934 279 S CB -1.181 61.984 63.200 -0.057 0.000 0.766 279 S HN 0.144 nan 8.310 nan 0.000 0.533 280 L N 0.448 121.551 121.223 -0.200 0.000 2.640 280 L HA 0.476 4.816 4.340 -0.000 0.000 0.230 280 L C 0.049 176.721 176.870 -0.331 0.000 1.123 280 L CA 0.086 54.747 54.840 -0.299 0.000 0.900 280 L CB 0.082 41.890 42.059 -0.418 0.000 1.146 280 L HN 0.274 nan 8.230 nan 0.000 0.484 281 I N -1.100 119.368 120.570 -0.170 0.000 2.441 281 I HA 0.171 4.341 4.170 -0.000 0.000 0.295 281 I C 0.943 177.079 176.117 0.030 0.000 0.994 281 I CA -0.176 61.119 61.300 -0.008 0.000 1.144 281 I CB 2.094 40.109 38.000 0.024 0.000 1.314 281 I HN -0.093 nan 8.210 nan 0.000 0.445 282 T N 5.497 120.109 114.554 0.097 0.000 2.837 282 T HA 0.301 4.651 4.350 -0.000 0.000 0.248 282 T C 0.426 175.195 174.700 0.115 0.000 1.033 282 T CA 0.752 62.903 62.100 0.086 0.000 1.150 282 T CB 0.204 69.092 68.868 0.033 0.000 0.865 282 T HN 0.329 nan 8.240 nan 0.000 0.425 283 L N 0.447 121.783 121.223 0.189 0.000 2.518 283 L HA 0.526 4.866 4.340 -0.000 0.000 0.257 283 L C -1.922 174.885 176.870 -0.105 0.000 0.980 283 L CA -1.112 53.699 54.840 -0.049 0.000 0.837 283 L CB 2.340 44.226 42.059 -0.287 0.000 1.410 283 L HN 0.019 nan 8.230 nan 0.000 0.410 284 L N 1.606 122.651 121.223 -0.297 0.000 2.346 284 L HA 0.545 4.885 4.340 -0.000 0.000 0.276 284 L C -1.023 175.581 176.870 -0.444 0.000 1.006 284 L CA 0.041 54.763 54.840 -0.196 0.000 0.817 284 L CB 1.417 43.418 42.059 -0.096 0.000 1.272 284 L HN 0.191 nan 8.230 nan 0.000 0.421 285 F N 1.112 120.987 119.950 -0.126 0.000 2.361 285 F HA 0.662 5.189 4.527 -0.000 0.000 0.364 285 F C 0.561 176.319 175.800 -0.070 0.000 1.117 285 F CA -0.311 57.605 58.000 -0.139 0.000 1.071 285 F CB 1.681 40.554 39.000 -0.212 0.000 1.188 285 F HN 0.366 nan 8.300 nan 0.000 0.464 286 T N 1.499 116.085 114.554 0.054 0.000 2.901 286 T HA 0.135 4.485 4.350 -0.000 0.000 0.293 286 T C 0.720 175.420 174.700 0.001 0.000 1.084 286 T CA -0.705 61.418 62.100 0.038 0.000 1.008 286 T CB 1.500 70.419 68.868 0.084 0.000 1.170 286 T HN 0.636 nan 8.240 nan 0.000 0.509 287 D N 0.841 121.218 120.400 -0.039 0.000 2.384 287 D HA -0.081 4.559 4.640 -0.000 0.000 0.222 287 D C 1.305 177.572 176.300 -0.055 0.000 0.976 287 D CA 0.785 54.759 54.000 -0.043 0.000 0.915 287 D CB 0.170 40.934 40.800 -0.060 0.000 0.896 287 D HN 0.335 nan 8.370 nan 0.000 0.523 288 L N -0.124 121.058 121.223 -0.069 0.000 2.607 288 L HA 0.291 4.631 4.340 -0.000 0.000 0.228 288 L C 1.175 178.025 176.870 -0.034 0.000 1.123 288 L CA 0.225 55.024 54.840 -0.068 0.000 0.890 288 L CB 0.098 42.094 42.059 -0.106 0.000 1.103 288 L HN 0.203 nan 8.230 nan 0.000 0.468 289 G N -0.364 108.421 108.800 -0.024 0.000 2.497 289 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 289 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 289 G C -0.802 174.049 174.900 -0.082 0.000 1.288 289 G CA -1.020 44.063 45.100 -0.029 0.000 0.899 289 G HN -0.244 nan 8.290 nan 0.000 0.608 290 V N 0.867 120.693 119.914 -0.147 0.000 2.521 290 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 290 V C 0.883 176.807 176.094 -0.283 0.000 1.034 290 V CA 0.283 62.349 62.300 -0.390 0.000 1.045 290 V CB 0.533 32.064 31.823 -0.487 0.000 0.974 290 V HN 0.646 nan 8.190 nan 0.000 0.480 291 L N 4.595 125.636 121.223 -0.304 0.000 2.381 291 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 291 L C 0.356 177.123 176.870 -0.172 0.000 0.997 291 L CA -0.573 54.168 54.840 -0.165 0.000 0.818 291 L CB 2.535 44.556 42.059 -0.064 0.000 1.310 291 L HN 0.735 nan 8.230 nan 0.000 0.416 292 T N -1.841 112.650 114.554 -0.105 0.000 2.909 292 T HA 0.325 4.675 4.350 -0.000 0.000 0.286 292 T C -2.013 172.650 174.700 -0.062 0.000 1.002 292 T CA -1.857 60.198 62.100 -0.075 0.000 1.074 292 T CB 1.522 70.365 68.868 -0.040 0.000 0.984 292 T HN 0.311 nan 8.240 nan 0.000 0.495 293 P HA -0.208 nan 4.420 nan 0.000 0.218 293 P C 1.708 178.973 177.300 -0.058 0.000 1.152 293 P CA 1.659 64.719 63.100 -0.066 0.000 0.857 293 P CB -0.125 31.541 31.700 -0.057 0.000 0.787 294 S N -1.825 113.855 115.700 -0.033 0.000 2.555 294 S HA 0.099 4.568 4.470 -0.000 0.000 0.230 294 S C 1.762 176.356 174.600 -0.010 0.000 0.978 294 S CA 0.728 58.918 58.200 -0.016 0.000 0.934 294 S CB -0.814 62.386 63.200 -0.001 0.000 0.766 294 S HN 0.131 nan 8.310 nan 0.000 0.533 295 A N 0.902 123.713 122.820 -0.015 0.000 2.169 295 A HA 0.427 4.747 4.320 -0.000 0.000 0.210 295 A C 2.057 179.654 177.584 0.022 0.000 1.168 295 A CA 0.414 52.453 52.037 0.005 0.000 0.813 295 A CB -0.482 18.518 19.000 0.001 0.000 0.861 295 A HN 0.366 nan 8.150 nan 0.000 0.481 296 V N 1.392 121.297 119.914 -0.015 0.000 2.252 296 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 296 V C 3.068 179.180 176.094 0.030 0.000 1.056 296 V CA 2.641 64.930 62.300 -0.020 0.000 1.022 296 V CB -1.146 30.552 31.823 -0.209 0.000 0.641 296 V HN 0.816 nan 8.190 nan 0.000 0.445 297 S N 0.550 116.237 115.700 -0.022 0.000 2.368 297 S HA -0.381 4.089 4.470 -0.000 0.000 0.226 297 S C 1.793 176.438 174.600 0.075 0.000 1.044 297 S CA 2.292 60.496 58.200 0.007 0.000 1.062 297 S CB -0.878 62.324 63.200 0.003 0.000 0.931 297 S HN 0.662 nan 8.310 nan 0.000 0.440 298 D N 0.979 121.423 120.400 0.073 0.000 2.144 298 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 298 D C 2.172 178.540 176.300 0.113 0.000 0.984 298 D CA 1.212 55.262 54.000 0.083 0.000 0.834 298 D CB -0.164 40.673 40.800 0.062 0.000 0.955 298 D HN 0.393 nan 8.370 nan 0.000 0.465 299 E N 0.260 120.543 120.200 0.140 0.000 2.028 299 E HA -0.144 4.205 4.350 -0.000 0.000 0.191 299 E C 2.352 179.092 176.600 0.234 0.000 0.988 299 E CA 0.281 56.783 56.400 0.171 0.000 0.799 299 E CB -0.680 29.158 29.700 0.231 0.000 0.755 299 E HN 0.379 nan 8.360 nan 0.000 0.447 300 L N 1.252 122.693 121.223 0.363 0.000 2.021 300 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 300 L C 2.539 179.642 176.870 0.389 0.000 1.074 300 L CA 1.487 56.617 54.840 0.482 0.000 0.760 300 L CB -0.239 42.061 42.059 0.401 0.000 0.889 300 L HN 0.170 nan 8.230 nan 0.000 0.433 301 I N -0.562 120.155 120.570 0.246 0.000 2.233 301 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 301 I C 2.428 178.672 176.117 0.212 0.000 1.093 301 I CA 1.655 63.084 61.300 0.214 0.000 1.380 301 I CB -0.259 37.819 38.000 0.131 0.000 1.067 301 I HN 0.306 nan 8.210 nan 0.000 0.413 302 K N 0.772 121.267 120.400 0.159 0.000 2.519 302 K HA -0.163 4.157 4.320 -0.000 0.000 0.196 302 K C 1.908 178.577 176.600 0.115 0.000 1.041 302 K CA 0.838 57.195 56.287 0.118 0.000 0.954 302 K CB 0.030 32.579 32.500 0.081 0.000 0.774 302 K HN 0.467 nan 8.250 nan 0.000 0.480 303 L N -0.424 120.899 121.223 0.165 0.000 2.265 303 L HA -0.006 4.334 4.340 -0.000 0.000 0.195 303 L C 1.453 178.473 176.870 0.251 0.000 1.083 303 L CA 1.115 56.024 54.840 0.114 0.000 0.798 303 L CB -0.888 41.194 42.059 0.039 0.000 0.989 303 L HN 0.121 nan 8.230 nan 0.000 0.472 304 Y N 0.663 121.117 120.300 0.256 0.000 2.256 304 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 304 Y C 1.191 177.287 175.900 0.327 0.000 1.155 304 Y CA 0.730 59.002 58.100 0.286 0.000 1.203 304 Y CB 0.197 38.745 38.460 0.146 0.000 0.980 304 Y HN 0.062 nan 8.280 nan 0.000 0.530 305 L N 0.769 122.223 121.223 0.385 0.000 2.397 305 L HA 0.381 4.721 4.340 -0.000 0.000 0.263 305 L C -0.119 176.920 176.870 0.282 0.000 1.136 305 L CA -0.081 54.931 54.840 0.287 0.000 1.019 305 L CB -0.493 41.676 42.059 0.183 0.000 1.352 305 L HN -0.011 nan 8.230 nan 0.000 0.420 306 A N 2.991 126.084 122.820 0.455 0.000 2.709 306 A HA 0.734 5.054 4.320 -0.000 0.000 0.332 306 A C 0.690 178.415 177.584 0.235 0.000 1.241 306 A CA 0.230 52.362 52.037 0.159 0.000 0.782 306 A CB 0.659 19.480 19.000 -0.299 0.000 1.109 306 A HN 0.925 nan 8.150 nan 0.000 0.472 307 A N 0.000 122.919 122.820 0.166 0.000 2.254 307 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 307 A CA 0.000 52.116 52.037 0.132 0.000 0.836 307 A CB 0.000 19.043 19.000 0.071 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486