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 1u1f_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXXXT MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.571 174.600 -0.049 0.000 1.055 4 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 4 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 5 D N 1.120 121.484 120.400 -0.061 0.000 2.350 5 D HA 0.175 4.815 4.640 0.000 0.000 0.213 5 D C 0.879 177.081 176.300 -0.163 0.000 1.031 5 D CA 1.144 55.088 54.000 -0.094 0.000 0.861 5 D CB 0.524 41.281 40.800 -0.071 0.000 0.926 5 D HN 0.538 nan 8.370 nan 0.000 0.520 6 V N -3.112 116.711 119.914 -0.152 0.000 3.074 6 V HA 0.394 4.514 4.120 0.000 0.000 0.314 6 V C 0.880 176.878 176.094 -0.160 0.000 1.117 6 V CA -0.870 61.299 62.300 -0.218 0.000 1.014 6 V CB 1.253 33.007 31.823 -0.115 0.000 1.057 6 V HN -0.279 nan 8.190 nan 0.000 0.438 7 F N 0.427 120.306 119.950 -0.118 0.000 2.206 7 F HA 0.110 4.637 4.527 0.000 0.000 0.298 7 F C 2.067 177.583 175.800 -0.473 0.000 1.090 7 F CA 2.312 60.131 58.000 -0.302 0.000 1.323 7 F CB -0.656 38.122 39.000 -0.370 0.000 1.028 7 F HN 0.756 nan 8.300 nan 0.000 0.492 8 H N -2.289 116.826 119.070 0.074 0.000 2.521 8 H HA 0.257 4.813 4.556 0.000 0.000 0.267 8 H C 1.967 177.282 175.328 -0.021 0.000 0.963 8 H CA 0.251 56.298 56.048 -0.002 0.000 1.175 8 H CB -0.157 29.549 29.762 -0.093 0.000 1.450 8 H HN -0.041 nan 8.280 nan 0.000 0.472 9 L N 0.234 121.477 121.223 0.034 0.000 2.291 9 L HA 0.085 4.425 4.340 0.000 0.000 0.214 9 L C 0.953 177.940 176.870 0.194 0.000 1.120 9 L CA 0.792 55.676 54.840 0.072 0.000 0.799 9 L CB -0.354 41.699 42.059 -0.009 0.000 0.925 9 L HN 0.571 nan 8.230 nan 0.000 0.446 10 G N 1.246 110.110 108.800 0.107 0.000 2.298 10 G HA2 -0.265 3.695 3.960 0.000 0.000 0.287 10 G HA3 -0.265 3.695 3.960 0.000 0.000 0.287 10 G C -0.340 174.628 174.900 0.113 0.000 1.075 10 G CA 0.031 45.206 45.100 0.125 0.000 0.960 10 G HN 0.255 nan 8.290 nan 0.000 0.502 11 L N -0.175 121.077 121.223 0.048 0.000 2.409 11 L HA 0.777 5.117 4.340 0.000 0.000 0.262 11 L C 0.625 177.494 176.870 -0.002 0.000 0.992 11 L CA -0.709 54.147 54.840 0.027 0.000 0.817 11 L CB 2.502 44.579 42.059 0.029 0.000 1.350 11 L HN 0.334 nan 8.230 nan 0.000 0.411 12 T N -2.961 111.589 114.554 -0.006 0.000 2.952 12 T HA 0.376 4.726 4.350 0.000 0.000 0.286 12 T C 0.697 175.387 174.700 -0.016 0.000 1.024 12 T CA -0.924 61.166 62.100 -0.017 0.000 1.029 12 T CB 1.938 70.797 68.868 -0.016 0.000 1.094 12 T HN 0.507 nan 8.240 nan 0.000 0.515 13 K N 0.414 120.801 120.400 -0.021 0.000 2.211 13 K HA -0.117 4.203 4.320 0.000 0.000 0.204 13 K C 1.824 178.414 176.600 -0.017 0.000 1.047 13 K CA 1.150 57.425 56.287 -0.019 0.000 0.935 13 K CB -0.204 32.283 32.500 -0.021 0.000 0.728 13 K HN 0.429 nan 8.250 nan 0.000 0.452 14 N N 1.329 120.019 118.700 -0.017 0.000 2.244 14 N HA -0.133 4.607 4.740 0.000 0.000 0.183 14 N C 1.095 176.595 175.510 -0.017 0.000 1.016 14 N CA 1.111 54.151 53.050 -0.016 0.000 0.866 14 N CB -0.241 38.237 38.487 -0.016 0.000 0.980 14 N HN 0.178 nan 8.380 nan 0.000 0.430 15 D N 0.497 120.888 120.400 -0.016 0.000 2.218 15 D HA -0.072 4.568 4.640 0.000 0.000 0.204 15 D C 1.815 178.106 176.300 -0.016 0.000 0.976 15 D CA 0.497 54.486 54.000 -0.018 0.000 0.853 15 D CB 0.027 40.818 40.800 -0.015 0.000 0.939 15 D HN 0.306 nan 8.370 nan 0.000 0.481 16 L N -0.407 120.808 121.223 -0.013 0.000 2.313 16 L HA -0.020 4.321 4.340 0.000 0.000 0.214 16 L C 0.848 177.709 176.870 -0.015 0.000 1.119 16 L CA 0.371 55.203 54.840 -0.013 0.000 0.809 16 L CB -0.305 41.744 42.059 -0.017 0.000 0.933 16 L HN 0.034 nan 8.230 nan 0.000 0.449 17 Q N -0.236 119.555 119.800 -0.016 0.000 2.494 17 Q HA -0.250 4.090 4.340 0.000 0.000 0.272 17 Q C 0.869 176.859 176.000 -0.016 0.000 1.145 17 Q CA 0.350 56.144 55.803 -0.015 0.000 0.943 17 Q CB -1.328 27.402 28.738 -0.013 0.000 1.338 17 Q HN 0.733 nan 8.270 nan 0.000 0.492 18 G N -2.340 106.448 108.800 -0.019 0.000 2.132 18 G HA2 -0.197 3.763 3.960 0.000 0.000 0.234 18 G HA3 -0.197 3.763 3.960 0.000 0.000 0.234 18 G C 0.132 175.015 174.900 -0.028 0.000 0.989 18 G CA 0.142 45.229 45.100 -0.022 0.000 0.676 18 G HN 1.044 nan 8.290 nan 0.000 0.522 19 A N 0.148 122.949 122.820 -0.032 0.000 2.477 19 A HA 0.687 5.007 4.320 0.000 0.000 0.246 19 A C 1.443 178.987 177.584 -0.068 0.000 1.078 19 A CA 1.451 53.461 52.037 -0.045 0.000 0.770 19 A CB 0.365 19.340 19.000 -0.041 0.000 1.011 19 A HN 1.531 nan 8.150 nan 0.000 0.494 20 T N 0.239 114.742 114.554 -0.085 0.000 3.003 20 T HA 0.365 4.715 4.350 0.000 0.000 0.261 20 T C 0.143 174.730 174.700 -0.188 0.000 1.003 20 T CA 0.036 62.066 62.100 -0.116 0.000 0.917 20 T CB -0.349 68.471 68.868 -0.080 0.000 1.084 20 T HN 0.411 nan 8.240 nan 0.000 0.522 21 L N 1.808 122.931 121.223 -0.167 0.000 2.346 21 L HA 0.839 5.179 4.340 0.000 0.000 0.276 21 L C -1.115 175.640 176.870 -0.192 0.000 1.006 21 L CA -0.874 53.847 54.840 -0.198 0.000 0.817 21 L CB 1.780 43.770 42.059 -0.116 0.000 1.272 21 L HN 0.254 nan 8.230 nan 0.000 0.421 22 A N 5.529 128.195 122.820 -0.256 0.000 2.371 22 A HA 0.700 5.020 4.320 0.000 0.000 0.311 22 A C -1.027 176.536 177.584 -0.035 0.000 1.068 22 A CA -0.508 51.450 52.037 -0.131 0.000 0.744 22 A CB 1.062 19.979 19.000 -0.138 0.000 1.239 22 A HN 0.642 nan 8.150 nan 0.000 0.435 23 I N 2.439 123.017 120.570 0.013 0.000 2.325 23 I HA 0.346 4.516 4.170 0.000 0.000 0.291 23 I C -0.109 176.055 176.117 0.077 0.000 1.019 23 I CA -0.431 60.893 61.300 0.040 0.000 1.302 23 I CB 1.746 39.758 38.000 0.021 0.000 1.401 23 I HN 0.450 nan 8.210 nan 0.000 0.485 24 V N 5.955 125.930 119.914 0.101 0.000 2.276 24 V HA 0.495 4.615 4.120 0.000 0.000 0.268 24 V C -2.478 173.665 176.094 0.082 0.000 1.032 24 V CA -1.902 60.471 62.300 0.121 0.000 0.810 24 V CB 0.159 32.090 31.823 0.181 0.000 1.060 24 V HN 0.452 nan 8.190 nan 0.000 0.446 25 P HA 0.281 nan 4.420 nan 0.000 0.274 25 P C 1.019 178.344 177.300 0.042 0.000 1.246 25 P CA 0.309 63.432 63.100 0.039 0.000 0.795 25 P CB 1.701 33.412 31.700 0.019 0.000 1.006 26 G N -0.147 108.667 108.800 0.023 0.000 2.426 26 G HA2 -0.080 3.880 3.960 0.000 0.000 0.214 26 G HA3 -0.080 3.880 3.960 0.000 0.000 0.214 26 G C 0.225 175.122 174.900 -0.005 0.000 1.156 26 G CA 0.439 45.547 45.100 0.013 0.000 0.802 26 G HN 0.516 nan 8.290 nan 0.000 0.534 27 D N 0.088 120.483 120.400 -0.009 0.000 2.280 27 D HA 0.337 4.977 4.640 0.000 0.000 0.243 27 D C -1.400 174.890 176.300 -0.016 0.000 1.129 27 D CA -2.483 51.503 54.000 -0.023 0.000 0.848 27 D CB 1.918 42.701 40.800 -0.029 0.000 1.107 27 D HN -0.092 nan 8.370 nan 0.000 0.471 28 P HA -0.125 nan 4.420 nan 0.000 0.217 28 P C 0.458 177.753 177.300 -0.008 0.000 1.148 28 P CA 0.976 64.078 63.100 0.003 0.000 0.828 28 P CB 0.287 31.983 31.700 -0.007 0.000 0.783 29 D N -1.490 118.895 120.400 -0.026 0.000 2.312 29 D HA -0.091 4.549 4.640 0.000 0.000 0.211 29 D C 1.947 178.203 176.300 -0.073 0.000 0.964 29 D CA 0.635 54.610 54.000 -0.042 0.000 0.877 29 D CB -0.263 40.514 40.800 -0.037 0.000 0.924 29 D HN 0.221 nan 8.370 nan 0.000 0.515 30 R N 0.687 121.147 120.500 -0.066 0.000 2.161 30 R HA -0.019 4.321 4.340 0.000 0.000 0.213 30 R C 2.095 178.318 176.300 -0.128 0.000 1.055 30 R CA 0.200 56.252 56.100 -0.081 0.000 0.996 30 R CB 0.145 30.417 30.300 -0.048 0.000 0.901 30 R HN -0.042 nan 8.270 nan 0.000 0.456 31 V N 1.090 120.928 119.914 -0.127 0.000 2.282 31 V HA -0.290 3.830 4.120 0.000 0.000 0.249 31 V C 2.203 178.024 176.094 -0.455 0.000 1.057 31 V CA 2.220 64.415 62.300 -0.174 0.000 1.032 31 V CB -0.508 31.290 31.823 -0.042 0.000 0.645 31 V HN 0.446 nan 8.190 nan 0.000 0.447 32 E N -0.019 119.789 120.200 -0.654 0.000 2.072 32 E HA -0.228 4.122 4.350 0.000 0.000 0.191 32 E C 2.315 178.572 176.600 -0.572 0.000 0.985 32 E CA 1.164 56.954 56.400 -1.017 0.000 0.801 32 E CB -0.022 29.199 29.700 -0.798 0.000 0.750 32 E HN 0.572 nan 8.360 nan 0.000 0.452 33 K N 0.074 120.275 120.400 -0.331 0.000 2.097 33 K HA -0.128 4.192 4.320 0.000 0.000 0.206 33 K C 2.150 178.650 176.600 -0.167 0.000 1.049 33 K CA 1.216 57.380 56.287 -0.204 0.000 0.933 33 K CB -0.066 32.354 32.500 -0.134 0.000 0.717 33 K HN 0.219 nan 8.250 nan 0.000 0.442 34 I N 0.796 121.268 120.570 -0.164 0.000 2.233 34 I HA -0.221 3.949 4.170 0.000 0.000 0.243 34 I C 2.487 178.542 176.117 -0.103 0.000 1.093 34 I CA 1.021 62.257 61.300 -0.107 0.000 1.380 34 I CB -0.344 37.611 38.000 -0.075 0.000 1.067 34 I HN 0.085 nan 8.210 nan 0.000 0.413 35 A N 0.793 123.522 122.820 -0.153 0.000 1.933 35 A HA -0.134 4.186 4.320 0.000 0.000 0.218 35 A C 2.489 180.032 177.584 -0.068 0.000 1.175 35 A CA 1.732 53.720 52.037 -0.081 0.000 0.628 35 A CB -0.822 18.140 19.000 -0.063 0.000 0.814 35 A HN 0.428 nan 8.150 nan 0.000 0.444 36 A N -0.908 121.825 122.820 -0.145 0.000 2.070 36 A HA 0.051 4.371 4.320 0.000 0.000 0.220 36 A C 1.798 179.352 177.584 -0.049 0.000 1.159 36 A CA 1.159 53.141 52.037 -0.091 0.000 0.656 36 A CB -0.308 18.616 19.000 -0.128 0.000 0.800 36 A HN 0.382 nan 8.150 nan 0.000 0.453 37 L N -1.166 120.026 121.223 -0.052 0.000 2.554 37 L HA 0.214 4.554 4.340 0.000 0.000 0.226 37 L C 0.878 177.736 176.870 -0.021 0.000 1.137 37 L CA 0.885 55.703 54.840 -0.036 0.000 0.863 37 L CB -0.971 41.062 42.059 -0.042 0.000 0.985 37 L HN 0.457 nan 8.230 nan 0.000 0.451 38 M N -1.276 118.318 119.600 -0.010 0.000 2.811 38 M HA 0.254 4.734 4.480 0.000 0.000 0.303 38 M C -0.368 175.944 176.300 0.019 0.000 1.227 38 M CA -0.849 54.454 55.300 0.005 0.000 0.874 38 M CB 1.338 33.946 32.600 0.013 0.000 1.681 38 M HN -0.188 nan 8.290 nan 0.000 0.500 39 D N 1.154 121.567 120.400 0.021 0.000 2.304 39 D HA 0.163 4.803 4.640 0.000 0.000 0.247 39 D C -0.442 175.884 176.300 0.043 0.000 1.089 39 D CA 0.127 54.143 54.000 0.026 0.000 0.910 39 D CB 0.677 41.486 40.800 0.016 0.000 1.199 39 D HN 0.411 nan 8.370 nan 0.000 0.426 40 K N 0.049 120.477 120.400 0.048 0.000 3.490 40 K HA -0.141 4.179 4.320 0.000 0.000 0.273 40 K C -2.346 174.310 176.600 0.094 0.000 0.916 40 K CA 0.110 56.432 56.287 0.058 0.000 0.718 40 K CB -1.014 31.507 32.500 0.035 0.000 1.477 40 K HN 0.364 nan 8.250 nan 0.000 0.452 41 P HA 0.210 nan 4.420 nan 0.000 0.275 41 P C -0.677 176.810 177.300 0.313 0.000 1.227 41 P CA -0.306 62.968 63.100 0.291 0.000 0.781 41 P CB 1.687 33.590 31.700 0.338 0.000 0.906 42 V N 2.892 122.908 119.914 0.169 0.000 2.777 42 V HA 0.280 4.400 4.120 0.000 0.000 0.306 42 V C -0.366 175.200 176.094 -0.880 0.000 1.112 42 V CA -1.077 61.032 62.300 -0.318 0.000 0.917 42 V CB 2.155 33.873 31.823 -0.175 0.000 1.018 42 V HN 0.510 nan 8.190 nan 0.000 0.426 43 K N 4.862 124.265 120.400 -1.662 0.000 2.368 43 K HA 0.346 4.666 4.320 0.000 0.000 0.282 43 K C 0.289 176.483 176.600 -0.676 0.000 1.035 43 K CA -0.079 55.214 56.287 -1.657 0.000 0.973 43 K CB 0.889 32.613 32.500 -1.294 0.000 0.957 43 K HN 0.755 nan 8.250 nan 0.000 0.474 44 L N 2.544 123.502 121.223 -0.443 0.000 2.347 44 L HA 0.327 4.667 4.340 0.000 0.000 0.196 44 L C 0.442 177.232 176.870 -0.135 0.000 1.072 44 L CA 0.112 54.829 54.840 -0.205 0.000 0.817 44 L CB 0.371 42.369 42.059 -0.101 0.000 1.029 44 L HN 0.725 nan 8.230 nan 0.000 0.478 45 A N -1.138 121.622 122.820 -0.100 0.000 2.612 45 A HA 0.645 4.965 4.320 0.000 0.000 0.293 45 A C -1.146 176.393 177.584 -0.076 0.000 1.075 45 A CA -0.283 51.707 52.037 -0.079 0.000 0.680 45 A CB 1.871 20.895 19.000 0.040 0.000 1.279 45 A HN -0.128 nan 8.150 nan 0.000 0.411 46 S N 0.155 115.712 115.700 -0.237 0.000 2.737 46 S HA 0.632 5.102 4.470 0.000 0.000 0.269 46 S C -1.675 172.716 174.600 -0.348 0.000 1.150 46 S CA -0.272 57.837 58.200 -0.153 0.000 1.077 46 S CB 0.129 63.289 63.200 -0.068 0.000 1.075 46 S HN 0.764 nan 8.310 nan 0.000 0.476 47 H N 2.520 121.690 119.070 0.167 0.000 2.759 47 H HA 0.624 5.180 4.556 0.000 0.000 0.354 47 H C 0.427 175.884 175.328 0.215 0.000 1.074 47 H CA -0.775 55.382 56.048 0.181 0.000 1.226 47 H CB 1.299 31.185 29.762 0.206 0.000 1.648 47 H HN 0.704 nan 8.280 nan 0.000 0.529 48 R N 0.635 121.275 120.500 0.234 0.000 3.835 48 R HA -0.236 4.104 4.340 0.000 0.000 0.455 48 R C 0.952 177.195 176.300 -0.095 0.000 0.241 48 R CA 1.787 57.928 56.100 0.068 0.000 1.439 48 R CB -0.659 29.698 30.300 0.096 0.000 0.987 48 R HN 0.853 nan 8.270 nan 0.000 0.570 49 E N 1.954 121.915 120.200 -0.398 0.000 2.476 49 E HA 0.006 4.356 4.350 0.000 0.000 0.191 49 E C -0.159 176.179 176.600 -0.437 0.000 1.064 49 E CA 0.640 56.776 56.400 -0.441 0.000 0.866 49 E CB 0.068 29.466 29.700 -0.504 0.000 0.952 49 E HN 0.347 nan 8.360 nan 0.000 0.492 50 F N 1.670 121.672 119.950 0.087 0.000 2.313 50 F HA 0.303 4.830 4.527 0.000 0.000 0.369 50 F C 0.210 176.071 175.800 0.102 0.000 1.109 50 F CA -0.676 57.385 58.000 0.101 0.000 1.132 50 F CB 1.442 40.521 39.000 0.130 0.000 1.291 50 F HN -0.317 nan 8.300 nan 0.000 0.496 51 T N 1.927 116.620 114.554 0.231 0.000 2.771 51 T HA 0.443 4.793 4.350 0.000 0.000 0.281 51 T C -0.079 174.771 174.700 0.251 0.000 0.982 51 T CA -0.553 61.671 62.100 0.207 0.000 0.978 51 T CB 1.194 70.169 68.868 0.178 0.000 0.930 51 T HN 0.393 nan 8.240 nan 0.000 0.447 52 T N 3.287 117.982 114.554 0.234 0.000 2.807 52 T HA 0.519 4.869 4.350 0.000 0.000 0.279 52 T C -1.113 173.732 174.700 0.242 0.000 0.993 52 T CA -0.658 61.575 62.100 0.222 0.000 0.970 52 T CB 0.833 69.783 68.868 0.137 0.000 0.950 52 T HN 0.473 nan 8.240 nan 0.000 0.441 53 W N 1.725 123.042 121.300 0.028 0.000 2.844 53 W HA 0.645 5.305 4.660 0.000 0.000 0.340 53 W C 0.071 176.596 176.519 0.010 0.000 1.093 53 W CA -1.048 56.306 57.345 0.015 0.000 1.212 53 W CB 1.498 30.965 29.460 0.011 0.000 1.422 53 W HN 0.408 nan 8.180 nan 0.000 0.515 54 R N 1.928 122.531 120.500 0.172 0.000 2.562 54 R HA 0.877 5.217 4.340 0.000 0.000 0.298 54 R C -0.913 175.472 176.300 0.141 0.000 0.961 54 R CA -0.445 55.721 56.100 0.111 0.000 0.881 54 R CB 1.376 31.694 30.300 0.031 0.000 1.159 54 R HN 0.606 nan 8.270 nan 0.000 0.450 55 A N 3.008 125.892 122.820 0.107 0.000 2.566 55 A HA 0.443 4.763 4.320 0.000 0.000 0.292 55 A C -1.414 176.199 177.584 0.049 0.000 1.112 55 A CA -0.746 51.348 52.037 0.094 0.000 0.707 55 A CB 1.789 20.851 19.000 0.104 0.000 1.302 55 A HN 0.763 nan 8.150 nan 0.000 0.409 56 E N -0.262 119.962 120.200 0.038 0.000 2.175 56 E HA 0.521 4.871 4.350 0.000 0.000 0.278 56 E C -1.792 174.816 176.600 0.013 0.000 0.969 56 E CA -0.542 55.869 56.400 0.020 0.000 0.796 56 E CB 1.787 31.497 29.700 0.016 0.000 1.104 56 E HN 0.415 nan 8.360 nan 0.000 0.395 57 L N 4.220 125.446 121.223 0.004 0.000 2.404 57 L HA 0.278 4.618 4.340 0.000 0.000 0.272 57 L C -0.981 175.885 176.870 -0.006 0.000 0.980 57 L CA -0.108 54.731 54.840 -0.003 0.000 0.836 57 L CB 1.265 43.320 42.059 -0.007 0.000 1.238 57 L HN 0.543 nan 8.230 nan 0.000 0.408 58 D N 4.473 124.869 120.400 -0.006 0.000 2.751 58 D HA -0.215 4.425 4.640 0.000 0.000 0.233 58 D C 1.107 177.403 176.300 -0.006 0.000 1.149 58 D CA 1.568 55.563 54.000 -0.008 0.000 0.682 58 D CB -0.883 39.911 40.800 -0.011 0.000 1.068 58 D HN 1.230 nan 8.370 nan 0.000 0.429 59 G N -1.061 107.737 108.800 -0.004 0.000 2.195 59 G HA2 -0.320 3.640 3.960 0.000 0.000 0.246 59 G HA3 -0.320 3.640 3.960 0.000 0.000 0.246 59 G C 0.263 175.161 174.900 -0.005 0.000 0.984 59 G CA 0.534 45.632 45.100 -0.003 0.000 0.633 59 G HN 0.365 nan 8.290 nan 0.000 0.525 60 K N 1.594 121.991 120.400 -0.006 0.000 2.206 60 K HA 0.445 4.765 4.320 0.000 0.000 0.264 60 K C -2.612 173.983 176.600 -0.007 0.000 0.967 60 K CA -1.875 54.406 56.287 -0.009 0.000 0.844 60 K CB 2.577 35.069 32.500 -0.014 0.000 1.099 60 K HN 0.097 nan 8.250 nan 0.000 0.441 61 P HA 0.089 nan 4.420 nan 0.000 0.271 61 P C -0.549 176.745 177.300 -0.010 0.000 1.220 61 P CA -0.225 62.873 63.100 -0.004 0.000 0.768 61 P CB 0.753 32.449 31.700 -0.007 0.000 0.848 62 V N 4.994 124.909 119.914 0.001 0.000 2.709 62 V HA 0.321 4.441 4.120 0.000 0.000 0.308 62 V C 0.212 176.316 176.094 0.017 0.000 1.062 62 V CA -0.802 61.495 62.300 -0.004 0.000 0.901 62 V CB 2.370 34.191 31.823 -0.004 0.000 1.003 62 V HN 0.401 nan 8.190 nan 0.000 0.425 63 I N 4.410 124.983 120.570 0.005 0.000 2.385 63 I HA 0.469 4.639 4.170 0.000 0.000 0.294 63 I C -0.164 175.986 176.117 0.055 0.000 0.988 63 I CA -0.378 60.943 61.300 0.036 0.000 1.265 63 I CB 1.827 39.835 38.000 0.013 0.000 1.388 63 I HN 0.282 nan 8.210 nan 0.000 0.480 64 V N 5.652 125.630 119.914 0.107 0.000 2.409 64 V HA 0.442 4.562 4.120 0.000 0.000 0.291 64 V C -0.356 175.827 176.094 0.149 0.000 1.020 64 V CA -0.518 61.847 62.300 0.109 0.000 0.848 64 V CB 1.978 33.855 31.823 0.090 0.000 0.990 64 V HN 0.894 nan 8.190 nan 0.000 0.430 65 C N 5.011 124.394 119.300 0.138 0.000 2.551 65 C HA 0.691 5.151 4.460 0.000 0.000 0.332 65 C C 0.463 175.556 174.990 0.173 0.000 1.139 65 C CA -0.363 58.758 59.018 0.172 0.000 1.328 65 C CB 1.043 28.887 27.740 0.174 0.000 1.903 65 C HN 1.058 nan 8.230 nan 0.000 0.459 66 S N 3.431 119.240 115.700 0.181 0.000 2.565 66 S HA 0.375 4.845 4.470 0.000 0.000 0.276 66 S C 0.937 175.672 174.600 0.225 0.000 1.326 66 S CA 0.405 58.694 58.200 0.148 0.000 1.045 66 S CB 1.355 64.607 63.200 0.087 0.000 0.918 66 S HN 1.056 nan 8.310 nan 0.000 0.505 67 T N -0.748 113.901 114.554 0.158 0.000 3.015 67 T HA 0.519 4.869 4.350 0.000 0.000 0.250 67 T C 1.191 175.925 174.700 0.058 0.000 1.057 67 T CA 0.295 62.516 62.100 0.201 0.000 1.066 67 T CB -0.902 68.043 68.868 0.129 0.000 0.959 67 T HN 1.956 nan 8.240 nan 0.000 0.488 68 G N 1.489 110.268 108.800 -0.035 0.000 2.796 68 G HA2 -0.106 3.854 3.960 0.000 0.000 0.571 68 G HA3 -0.106 3.854 3.960 0.000 0.000 0.571 68 G C -0.582 174.293 174.900 -0.043 0.000 1.370 68 G CA -0.578 44.463 45.100 -0.097 0.000 0.856 68 G HN 0.645 nan 8.290 nan 0.000 0.538 69 I N 2.119 122.658 120.570 -0.052 0.000 2.496 69 I HA 0.477 4.647 4.170 0.000 0.000 0.285 69 I C 1.219 177.328 176.117 -0.015 0.000 1.080 69 I CA 1.375 62.658 61.300 -0.027 0.000 1.404 69 I CB 0.435 38.413 38.000 -0.037 0.000 1.403 69 I HN 2.025 nan 8.210 nan 0.000 0.539 70 G N 3.993 112.795 108.800 0.002 0.000 2.662 70 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 70 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 70 G C 0.516 175.422 174.900 0.009 0.000 1.271 70 G CA -0.469 44.634 45.100 0.006 0.000 0.816 70 G HN 0.921 nan 8.290 nan 0.000 0.608 71 G N 0.301 109.106 108.800 0.007 0.000 2.421 71 G HA2 0.095 4.055 3.960 0.000 0.000 0.216 71 G HA3 0.095 4.055 3.960 0.000 0.000 0.216 71 G C 0.165 175.073 174.900 0.015 0.000 1.171 71 G CA 2.042 47.147 45.100 0.007 0.000 0.775 71 G HN 0.696 nan 8.290 nan 0.000 0.543 72 P HA -0.169 nan 4.420 nan 0.000 0.215 72 P C 2.445 179.774 177.300 0.049 0.000 1.163 72 P CA 2.572 65.674 63.100 0.005 0.000 0.894 72 P CB -0.237 31.458 31.700 -0.008 0.000 0.791 73 S N -2.547 113.196 115.700 0.072 0.000 2.414 73 S HA -0.077 4.393 4.470 0.000 0.000 0.227 73 S C 1.925 176.670 174.600 0.242 0.000 1.022 73 S CA 1.511 59.824 58.200 0.189 0.000 0.958 73 S CB -1.826 61.426 63.200 0.087 0.000 0.797 73 S HN 0.082 nan 8.310 nan 0.000 0.493 74 T N 3.229 117.855 114.554 0.119 0.000 2.684 74 T HA -0.136 4.214 4.350 0.000 0.000 0.267 74 T C 2.339 177.046 174.700 0.010 0.000 1.036 74 T CA 1.977 64.118 62.100 0.068 0.000 1.148 74 T CB -0.773 68.101 68.868 0.011 0.000 0.863 74 T HN 0.788 nan 8.240 nan 0.000 0.436 75 S N 1.259 116.971 115.700 0.021 0.000 2.382 75 S HA -0.058 4.412 4.470 0.000 0.000 0.228 75 S C 2.082 176.704 174.600 0.037 0.000 1.027 75 S CA 0.887 59.109 58.200 0.037 0.000 0.991 75 S CB -0.780 62.541 63.200 0.202 0.000 0.823 75 S HN 0.516 nan 8.310 nan 0.000 0.469 76 I N 2.162 122.744 120.570 0.019 0.000 2.163 76 I HA -0.109 4.061 4.170 0.000 0.000 0.240 76 I C 3.142 179.167 176.117 -0.152 0.000 1.081 76 I CA 1.164 62.419 61.300 -0.074 0.000 1.353 76 I CB -0.748 37.141 38.000 -0.185 0.000 1.054 76 I HN 0.441 nan 8.210 nan 0.000 0.407 77 A N 0.494 123.224 122.820 -0.150 0.000 1.858 77 A HA -0.156 4.164 4.320 0.000 0.000 0.216 77 A C 2.430 179.990 177.584 -0.039 0.000 1.190 77 A CA 1.854 53.805 52.037 -0.143 0.000 0.617 77 A CB -1.052 17.997 19.000 0.081 0.000 0.827 77 A HN 0.227 nan 8.150 nan 0.000 0.443 78 V N 0.348 120.206 119.914 -0.094 0.000 2.287 78 V HA -0.279 3.841 4.120 0.000 0.000 0.248 78 V C 2.657 178.660 176.094 -0.152 0.000 1.053 78 V CA 2.576 64.709 62.300 -0.279 0.000 1.027 78 V CB -0.835 30.627 31.823 -0.602 0.000 0.646 78 V HN 0.794 nan 8.190 nan 0.000 0.447 79 E N 0.896 121.036 120.200 -0.100 0.000 2.058 79 E HA -0.255 4.095 4.350 0.000 0.000 0.194 79 E C 2.079 178.694 176.600 0.026 0.000 0.997 79 E CA 2.075 58.467 56.400 -0.013 0.000 0.801 79 E CB -0.353 29.376 29.700 0.047 0.000 0.746 79 E HN 0.676 nan 8.360 nan 0.000 0.450 80 E N -0.209 119.996 120.200 0.007 0.000 2.152 80 E HA -0.095 4.255 4.350 0.000 0.000 0.192 80 E C 2.243 178.861 176.600 0.031 0.000 0.983 80 E CA 0.799 57.198 56.400 -0.001 0.000 0.818 80 E CB -0.096 29.583 29.700 -0.035 0.000 0.758 80 E HN 0.314 nan 8.360 nan 0.000 0.467 81 L N 0.540 121.818 121.223 0.093 0.000 2.093 81 L HA -0.159 4.181 4.340 0.000 0.000 0.208 81 L C 2.530 179.506 176.870 0.178 0.000 1.085 81 L CA 0.948 55.883 54.840 0.159 0.000 0.755 81 L CB -0.332 41.916 42.059 0.315 0.000 0.904 81 L HN 0.135 nan 8.230 nan 0.000 0.435 82 A N -0.722 122.251 122.820 0.254 0.000 1.933 82 A HA -0.244 4.076 4.320 0.000 0.000 0.218 82 A C 2.196 179.833 177.584 0.088 0.000 1.175 82 A CA 1.400 53.564 52.037 0.212 0.000 0.628 82 A CB -0.415 18.704 19.000 0.199 0.000 0.814 82 A HN 0.456 nan 8.150 nan 0.000 0.444 83 Q N -0.719 119.113 119.800 0.052 0.000 2.170 83 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 83 Q C 1.573 177.571 176.000 -0.002 0.000 0.976 83 Q CA 1.189 56.998 55.803 0.009 0.000 0.858 83 Q CB -0.223 28.500 28.738 -0.025 0.000 0.907 83 Q HN 0.678 nan 8.270 nan 0.000 0.433 84 L N -1.483 119.744 121.223 0.006 0.000 2.591 84 L HA 0.150 4.490 4.340 0.000 0.000 0.228 84 L C 1.110 177.975 176.870 -0.009 0.000 1.133 84 L CA 0.487 55.323 54.840 -0.006 0.000 0.880 84 L CB 0.383 42.439 42.059 -0.004 0.000 1.033 84 L HN 0.389 nan 8.230 nan 0.000 0.450 85 G N -0.386 108.414 108.800 -0.001 0.000 2.192 85 G HA2 -0.172 3.788 3.960 0.000 0.000 0.193 85 G HA3 -0.172 3.788 3.960 0.000 0.000 0.193 85 G C 0.208 175.082 174.900 -0.044 0.000 0.999 85 G CA -0.721 44.370 45.100 -0.015 0.000 0.659 85 G HN 0.056 nan 8.290 nan 0.000 0.503 86 I N 1.141 121.670 120.570 -0.067 0.000 2.496 86 I HA 0.340 4.510 4.170 0.000 0.000 0.285 86 I C 1.313 177.303 176.117 -0.212 0.000 1.080 86 I CA 0.107 61.271 61.300 -0.226 0.000 1.404 86 I CB 1.066 38.828 38.000 -0.398 0.000 1.403 86 I HN 0.085 nan 8.210 nan 0.000 0.539 87 R N 2.846 123.199 120.500 -0.246 0.000 2.342 87 R HA 0.167 4.507 4.340 0.000 0.000 0.204 87 R C -0.005 176.238 176.300 -0.095 0.000 0.882 87 R CA 0.344 56.396 56.100 -0.080 0.000 1.041 87 R CB 0.359 30.642 30.300 -0.028 0.000 1.188 87 R HN 0.511 nan 8.270 nan 0.000 0.598 88 T N 1.854 116.243 114.554 -0.274 0.000 2.779 88 T HA 0.556 4.906 4.350 0.000 0.000 0.280 88 T C -0.828 173.648 174.700 -0.374 0.000 0.987 88 T CA -0.213 61.784 62.100 -0.172 0.000 0.966 88 T CB 0.899 69.705 68.868 -0.104 0.000 0.933 88 T HN -0.165 nan 8.240 nan 0.000 0.442 89 F N 2.758 122.705 119.950 -0.005 0.000 2.467 89 F HA 0.562 5.089 4.527 0.000 0.000 0.336 89 F C -0.182 175.615 175.800 -0.005 0.000 1.123 89 F CA -1.081 56.916 58.000 -0.005 0.000 0.964 89 F CB 1.319 40.312 39.000 -0.011 0.000 1.136 89 F HN 0.221 nan 8.300 nan 0.000 0.447 90 L N 4.303 125.609 121.223 0.139 0.000 2.342 90 L HA 0.517 4.857 4.340 0.000 0.000 0.276 90 L C -0.157 176.762 176.870 0.083 0.000 0.997 90 L CA -0.659 54.231 54.840 0.083 0.000 0.838 90 L CB 1.813 43.892 42.059 0.032 0.000 1.224 90 L HN 0.579 nan 8.230 nan 0.000 0.416 91 R N 4.160 124.703 120.500 0.072 0.000 2.254 91 R HA 0.483 4.823 4.340 0.000 0.000 0.318 91 R C -0.967 175.355 176.300 0.036 0.000 1.031 91 R CA -0.447 55.687 56.100 0.056 0.000 0.905 91 R CB 1.228 31.555 30.300 0.045 0.000 1.050 91 R HN 0.504 nan 8.270 nan 0.000 0.456 92 I N 4.434 125.023 120.570 0.032 0.000 2.389 92 I HA 0.523 4.694 4.170 0.000 0.000 0.288 92 I C -0.651 175.479 176.117 0.021 0.000 0.999 92 I CA -0.036 61.278 61.300 0.022 0.000 1.129 92 I CB 1.332 39.340 38.000 0.014 0.000 1.288 92 I HN 0.861 nan 8.210 nan 0.000 0.444 93 G N 4.803 113.615 108.800 0.021 0.000 2.949 93 G HA2 0.678 4.638 3.960 0.000 0.000 0.285 93 G HA3 0.678 4.638 3.960 0.000 0.000 0.285 93 G C -0.904 174.010 174.900 0.023 0.000 1.395 93 G CA -0.400 44.713 45.100 0.021 0.000 0.901 93 G HN 0.579 nan 8.290 nan 0.000 0.519 94 T N -2.720 111.850 114.554 0.027 0.000 2.945 94 T HA 0.752 5.102 4.350 0.000 0.000 0.286 94 T C -0.308 174.417 174.700 0.041 0.000 1.025 94 T CA -0.669 61.450 62.100 0.032 0.000 1.039 94 T CB 2.034 70.921 68.868 0.033 0.000 1.068 94 T HN 0.797 nan 8.240 nan 0.000 0.497 95 T N -0.585 113.992 114.554 0.039 0.000 2.840 95 T HA 0.633 4.983 4.350 0.000 0.000 0.317 95 T C -0.727 173.991 174.700 0.030 0.000 1.401 95 T CA -0.481 61.642 62.100 0.037 0.000 1.028 95 T CB 1.349 70.229 68.868 0.020 0.000 1.317 95 T HN 1.143 nan 8.240 nan 0.000 0.495 96 G N 1.601 110.419 108.800 0.030 0.000 2.384 96 G HA2 0.649 4.609 3.960 0.000 0.000 0.316 96 G HA3 0.649 4.609 3.960 0.000 0.000 0.316 96 G C -0.036 174.867 174.900 0.005 0.000 1.160 96 G CA -0.199 44.912 45.100 0.018 0.000 0.936 96 G HN 0.961 nan 8.290 nan 0.000 0.455 97 A N 2.203 125.003 122.820 -0.033 0.000 2.371 97 A HA 0.567 4.887 4.320 0.000 0.000 0.257 97 A C 1.067 178.605 177.584 -0.078 0.000 1.089 97 A CA -0.443 51.542 52.037 -0.087 0.000 0.794 97 A CB 0.285 19.208 19.000 -0.128 0.000 1.029 97 A HN 1.255 nan 8.150 nan 0.000 0.488 98 I N -2.174 118.325 120.570 -0.119 0.000 4.154 98 I HA 0.246 4.416 4.170 0.000 0.000 0.334 98 I C -0.122 175.941 176.117 -0.090 0.000 1.371 98 I CA -0.313 60.938 61.300 -0.081 0.000 1.110 98 I CB 0.205 38.142 38.000 -0.103 0.000 1.085 98 I HN 0.320 nan 8.210 nan 0.000 0.398 99 Q N 2.133 121.833 119.800 -0.167 0.000 2.256 99 Q HA 0.380 4.720 4.340 0.000 0.000 0.257 99 Q C -1.929 173.940 176.000 -0.218 0.000 0.936 99 Q CA -1.969 53.718 55.803 -0.193 0.000 0.903 99 Q CB 1.880 30.405 28.738 -0.355 0.000 1.263 99 Q HN -0.016 nan 8.270 nan 0.000 0.440 100 P HA -0.142 nan 4.420 nan 0.000 0.220 100 P C 0.662 177.941 177.300 -0.036 0.000 1.148 100 P CA 1.437 64.517 63.100 -0.033 0.000 0.803 100 P CB 0.106 31.827 31.700 0.035 0.000 0.782 101 H N -2.299 116.738 119.070 -0.056 0.000 2.548 101 H HA 0.204 4.760 4.556 0.000 0.000 0.268 101 H C 0.554 175.829 175.328 -0.088 0.000 0.975 101 H CA -0.142 55.880 56.048 -0.045 0.000 1.195 101 H CB -0.955 28.794 29.762 -0.021 0.000 1.397 101 H HN 0.050 nan 8.280 nan 0.000 0.572 102 I N 2.650 122.890 120.570 -0.550 0.000 2.325 102 I HA 0.107 4.277 4.170 0.000 0.000 0.291 102 I C -0.257 175.755 176.117 -0.176 0.000 1.019 102 I CA -0.575 60.440 61.300 -0.475 0.000 1.302 102 I CB 0.711 38.305 38.000 -0.677 0.000 1.401 102 I HN 0.298 nan 8.210 nan 0.000 0.485 103 N N 4.965 123.640 118.700 -0.042 0.000 2.482 103 N HA 0.337 5.077 4.740 0.000 0.000 0.279 103 N C -0.504 174.998 175.510 -0.013 0.000 1.182 103 N CA -0.612 52.429 53.050 -0.014 0.000 0.969 103 N CB 1.716 40.213 38.487 0.017 0.000 1.201 103 N HN 0.154 nan 8.380 nan 0.000 0.523 104 V N 0.643 120.548 119.914 -0.015 0.000 2.540 104 V HA 0.282 4.402 4.120 0.000 0.000 0.297 104 V C 1.486 177.568 176.094 -0.021 0.000 1.024 104 V CA 1.130 63.421 62.300 -0.015 0.000 1.105 104 V CB 0.057 31.873 31.823 -0.013 0.000 0.938 104 V HN 1.059 nan 8.190 nan 0.000 0.482 105 G N 3.730 112.515 108.800 -0.025 0.000 2.238 105 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 105 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 105 G C -0.074 174.798 174.900 -0.046 0.000 0.996 105 G CA -0.070 44.995 45.100 -0.059 0.000 0.632 105 G HN 0.660 nan 8.290 nan 0.000 0.503 106 D N 0.625 121.033 120.400 0.013 0.000 2.362 106 D HA 0.472 5.112 4.640 0.000 0.000 0.242 106 D C 0.928 177.277 176.300 0.082 0.000 1.132 106 D CA 0.650 54.693 54.000 0.072 0.000 0.907 106 D CB 1.747 42.655 40.800 0.181 0.000 1.195 106 D HN 0.939 nan 8.370 nan 0.000 0.429 107 V N -0.736 119.237 119.914 0.098 0.000 2.547 107 V HA 0.633 4.753 4.120 0.000 0.000 0.299 107 V C -0.410 175.743 176.094 0.098 0.000 1.040 107 V CA -0.861 61.491 62.300 0.088 0.000 0.913 107 V CB 1.248 33.123 31.823 0.085 0.000 0.992 107 V HN 0.313 nan 8.190 nan 0.000 0.449 108 L N 4.563 125.832 121.223 0.076 0.000 2.356 108 L HA 0.687 5.027 4.340 0.000 0.000 0.277 108 L C -0.664 176.232 176.870 0.044 0.000 0.996 108 L CA -0.835 54.050 54.840 0.075 0.000 0.822 108 L CB 2.040 44.131 42.059 0.053 0.000 1.256 108 L HN 0.492 nan 8.230 nan 0.000 0.413 109 V N 1.491 121.430 119.914 0.041 0.000 2.394 109 V HA 0.320 4.440 4.120 0.000 0.000 0.282 109 V C 0.303 176.410 176.094 0.022 0.000 1.031 109 V CA -0.363 61.951 62.300 0.023 0.000 0.881 109 V CB 1.644 33.473 31.823 0.011 0.000 0.982 109 V HN 0.743 nan 8.190 nan 0.000 0.451 110 T N 3.500 118.062 114.554 0.014 0.000 2.743 110 T HA 0.204 4.554 4.350 0.000 0.000 0.293 110 T C 1.339 176.047 174.700 0.014 0.000 0.945 110 T CA 0.163 62.268 62.100 0.008 0.000 1.030 110 T CB 1.197 70.065 68.868 -0.001 0.000 0.912 110 T HN 0.975 nan 8.240 nan 0.000 0.483 111 T N 0.979 115.544 114.554 0.018 0.000 2.851 111 T HA 0.432 4.782 4.350 0.000 0.000 0.262 111 T C 0.768 175.481 174.700 0.021 0.000 1.043 111 T CA 0.325 62.442 62.100 0.029 0.000 1.140 111 T CB 0.138 69.028 68.868 0.037 0.000 0.872 111 T HN 0.743 nan 8.240 nan 0.000 0.446 112 A N -0.126 122.697 122.820 0.004 0.000 2.601 112 A HA 0.684 5.004 4.320 0.000 0.000 0.291 112 A C -1.047 176.521 177.584 -0.027 0.000 1.075 112 A CA -0.830 51.204 52.037 -0.006 0.000 0.671 112 A CB 1.357 20.351 19.000 -0.010 0.000 1.277 112 A HN 0.200 nan 8.150 nan 0.000 0.417 113 S N -0.271 115.411 115.700 -0.031 0.000 2.513 113 S HA 0.584 5.054 4.470 0.000 0.000 0.299 113 S C -0.413 174.136 174.600 -0.084 0.000 1.087 113 S CA -0.522 57.641 58.200 -0.061 0.000 1.012 113 S CB 1.677 64.853 63.200 -0.041 0.000 1.044 113 S HN 0.893 nan 8.310 nan 0.000 0.485 114 V N 3.459 123.272 119.914 -0.169 0.000 2.479 114 V HA 0.184 4.304 4.120 0.000 0.000 0.281 114 V C 0.572 176.583 176.094 -0.138 0.000 1.031 114 V CA 0.015 62.175 62.300 -0.233 0.000 1.038 114 V CB -0.110 31.369 31.823 -0.573 0.000 0.981 114 V HN 0.695 nan 8.190 nan 0.000 0.478 115 R N 5.382 125.855 120.500 -0.045 0.000 2.608 115 R HA 0.336 4.676 4.340 0.000 0.000 0.277 115 R C -0.043 176.306 176.300 0.082 0.000 1.341 115 R CA -0.133 55.986 56.100 0.031 0.000 1.199 115 R CB 0.061 30.403 30.300 0.071 0.000 1.156 115 R HN 0.675 nan 8.270 nan 0.000 0.558 116 L N 2.274 123.552 121.223 0.091 0.000 2.912 116 L HA 0.177 4.517 4.340 0.000 0.000 0.240 116 L C 0.134 177.108 176.870 0.174 0.000 1.262 116 L CA -0.325 54.645 54.840 0.216 0.000 1.058 116 L CB -0.708 41.529 42.059 0.296 0.000 1.383 116 L HN 0.496 nan 8.230 nan 0.000 0.512 117 D N -1.276 119.198 120.400 0.123 0.000 2.497 117 D HA 0.319 4.959 4.640 0.000 0.000 0.243 117 D C 0.682 177.040 176.300 0.097 0.000 1.039 117 D CA -0.414 53.641 54.000 0.091 0.000 1.052 117 D CB 2.034 42.870 40.800 0.059 0.000 1.344 117 D HN -0.059 nan 8.370 nan 0.000 0.553 118 G N -0.864 107.976 108.800 0.067 0.000 2.673 118 G HA2 0.201 4.161 3.960 0.000 0.000 0.208 118 G HA3 0.201 4.161 3.960 0.000 0.000 0.208 118 G C 1.310 176.222 174.900 0.022 0.000 1.128 118 G CA 0.608 45.749 45.100 0.069 0.000 0.805 118 G HN 0.614 nan 8.290 nan 0.000 0.526 119 A N 1.764 124.547 122.820 -0.061 0.000 1.972 119 A HA -0.020 4.301 4.320 0.000 0.000 0.219 119 A C 2.688 180.366 177.584 0.156 0.000 1.169 119 A CA 2.416 54.375 52.037 -0.130 0.000 0.635 119 A CB -0.703 18.275 19.000 -0.036 0.000 0.810 119 A HN 0.710 nan 8.150 nan 0.000 0.446 120 S N 0.336 116.144 115.700 0.180 0.000 2.383 120 S HA -0.145 4.325 4.470 0.000 0.000 0.229 120 S C 1.746 176.506 174.600 0.267 0.000 1.030 120 S CA 1.553 59.898 58.200 0.241 0.000 1.002 120 S CB -0.807 62.479 63.200 0.143 0.000 0.829 120 S HN 0.456 nan 8.310 nan 0.000 0.467 121 L N 0.823 122.180 121.223 0.224 0.000 2.362 121 L HA -0.022 4.318 4.340 0.000 0.000 0.219 121 L C 2.390 179.356 176.870 0.160 0.000 1.134 121 L CA 1.161 56.114 54.840 0.188 0.000 0.807 121 L CB -0.760 41.404 42.059 0.175 0.000 0.927 121 L HN 0.499 nan 8.230 nan 0.000 0.447 122 H N -1.753 117.275 119.070 -0.070 0.000 2.556 122 H HA 0.011 4.567 4.556 0.000 0.000 0.268 122 H C 1.283 176.272 175.328 -0.565 0.000 0.996 122 H CA 0.604 56.462 56.048 -0.317 0.000 1.157 122 H CB 0.375 29.879 29.762 -0.429 0.000 1.355 122 H HN 0.361 nan 8.280 nan 0.000 0.597 123 F N -0.363 119.614 119.950 0.045 0.000 2.640 123 F HA 0.424 4.951 4.527 0.000 0.000 0.285 123 F C 0.854 176.567 175.800 -0.145 0.000 1.031 123 F CA -0.031 57.937 58.000 -0.053 0.000 1.240 123 F CB 1.008 39.965 39.000 -0.072 0.000 1.011 123 F HN -0.045 nan 8.300 nan 0.000 0.656 124 A N 0.476 123.320 122.820 0.039 0.000 2.574 124 A HA 0.634 4.954 4.320 0.000 0.000 0.297 124 A C -2.795 174.807 177.584 0.030 0.000 1.062 124 A CA -1.485 50.493 52.037 -0.099 0.000 0.686 124 A CB 0.711 19.448 19.000 -0.438 0.000 1.285 124 A HN -0.177 nan 8.150 nan 0.000 0.403 125 P HA 0.103 nan 4.420 nan 0.000 0.270 125 P C 0.904 178.287 177.300 0.139 0.000 1.223 125 P CA -0.292 62.858 63.100 0.084 0.000 0.785 125 P CB 0.678 32.423 31.700 0.076 0.000 0.923 126 L N 1.854 123.147 121.223 0.117 0.000 2.129 126 L HA -0.221 4.119 4.340 0.000 0.000 0.212 126 L C 2.325 179.277 176.870 0.137 0.000 1.087 126 L CA 1.942 56.857 54.840 0.125 0.000 0.757 126 L CB -1.234 40.885 42.059 0.100 0.000 0.896 126 L HN 0.480 nan 8.230 nan 0.000 0.434 127 E N -1.103 119.175 120.200 0.131 0.000 2.265 127 E HA -0.261 4.089 4.350 0.000 0.000 0.196 127 E C 0.827 177.504 176.600 0.129 0.000 0.996 127 E CA 0.214 56.680 56.400 0.111 0.000 0.832 127 E CB -0.782 28.973 29.700 0.091 0.000 0.756 127 E HN 0.413 nan 8.360 nan 0.000 0.491 128 F N 4.282 124.256 119.950 0.040 0.000 2.495 128 F HA 0.186 4.713 4.527 0.000 0.000 0.365 128 F C -1.971 173.850 175.800 0.034 0.000 1.090 128 F CA -2.551 55.472 58.000 0.038 0.000 1.235 128 F CB 0.652 39.680 39.000 0.047 0.000 1.119 128 F HN -0.149 nan 8.300 nan 0.000 0.562 129 P HA 0.139 nan 4.420 nan 0.000 0.276 129 P C -1.169 176.142 177.300 0.019 0.000 1.235 129 P CA -0.368 62.650 63.100 -0.137 0.000 0.772 129 P CB 1.188 32.743 31.700 -0.242 0.000 0.871 130 A N 4.093 126.957 122.820 0.075 0.000 3.048 130 A HA 0.238 4.558 4.320 0.000 0.000 0.264 130 A C 0.308 177.918 177.584 0.043 0.000 1.796 130 A CA -0.304 51.788 52.037 0.092 0.000 1.445 130 A CB -0.974 18.063 19.000 0.062 0.000 1.074 130 A HN 0.471 nan 8.150 nan 0.000 0.621 131 V N 1.709 121.647 119.914 0.039 0.000 2.481 131 V HA 0.675 4.795 4.120 0.000 0.000 0.286 131 V C 0.659 176.782 176.094 0.047 0.000 1.042 131 V CA -0.192 62.121 62.300 0.021 0.000 0.928 131 V CB 1.332 33.144 31.823 -0.017 0.000 0.986 131 V HN 0.880 nan 8.190 nan 0.000 0.462 132 A N 4.285 127.132 122.820 0.045 0.000 2.332 132 A HA 0.388 4.709 4.320 0.000 0.000 0.258 132 A C 0.068 177.699 177.584 0.077 0.000 1.087 132 A CA -0.223 51.846 52.037 0.053 0.000 0.802 132 A CB 0.171 19.196 19.000 0.040 0.000 1.042 132 A HN 1.035 nan 8.150 nan 0.000 0.489 133 D N 0.175 120.622 120.400 0.080 0.000 2.424 133 D HA 0.088 4.728 4.640 0.000 0.000 0.244 133 D C 0.698 177.068 176.300 0.117 0.000 1.134 133 D CA 0.046 54.108 54.000 0.103 0.000 0.881 133 D CB 0.147 40.998 40.800 0.086 0.000 1.191 133 D HN 0.413 nan 8.370 nan 0.000 0.445 134 F N 2.902 122.861 119.950 0.015 0.000 2.134 134 F HA -0.114 4.413 4.527 0.000 0.000 0.299 134 F C 1.796 177.602 175.800 0.010 0.000 1.097 134 F CA 1.348 59.353 58.000 0.010 0.000 1.264 134 F CB 0.153 39.157 39.000 0.006 0.000 1.001 134 F HN 0.527 nan 8.300 nan 0.000 0.479 135 E N -0.507 119.641 120.200 -0.087 0.000 2.106 135 E HA -0.208 4.142 4.350 0.000 0.000 0.192 135 E C 2.322 178.825 176.600 -0.163 0.000 0.984 135 E CA 1.391 57.685 56.400 -0.177 0.000 0.806 135 E CB -0.446 29.241 29.700 -0.021 0.000 0.750 135 E HN 0.454 nan 8.360 nan 0.000 0.458 136 C N 0.474 119.725 119.300 -0.080 0.000 2.446 136 C HA -0.083 4.377 4.460 0.000 0.000 0.277 136 C C 2.870 177.811 174.990 -0.082 0.000 1.275 136 C CA 1.010 59.995 59.018 -0.055 0.000 1.727 136 C CB -0.856 26.883 27.740 -0.002 0.000 2.010 136 C HN 0.495 nan 8.230 nan 0.000 0.486 137 T N 0.587 115.080 114.554 -0.101 0.000 2.746 137 T HA -0.151 4.199 4.350 0.000 0.000 0.267 137 T C 1.821 176.421 174.700 -0.167 0.000 1.039 137 T CA 2.112 64.152 62.100 -0.101 0.000 1.142 137 T CB -0.490 68.343 68.868 -0.059 0.000 0.866 137 T HN 0.584 nan 8.240 nan 0.000 0.444 138 T N 2.085 116.448 114.554 -0.317 0.000 2.684 138 T HA -0.066 4.284 4.350 0.000 0.000 0.267 138 T C 2.400 176.989 174.700 -0.184 0.000 1.036 138 T CA 1.267 63.169 62.100 -0.330 0.000 1.148 138 T CB -0.585 67.952 68.868 -0.552 0.000 0.863 138 T HN 0.434 nan 8.240 nan 0.000 0.436 139 A N 0.891 123.618 122.820 -0.156 0.000 1.933 139 A HA 0.020 4.340 4.320 0.000 0.000 0.218 139 A C 2.299 179.838 177.584 -0.074 0.000 1.175 139 A CA 1.196 53.174 52.037 -0.098 0.000 0.628 139 A CB -0.788 18.164 19.000 -0.080 0.000 0.814 139 A HN 0.473 nan 8.150 nan 0.000 0.444 140 L N -0.874 120.307 121.223 -0.070 0.000 2.072 140 L HA -0.123 4.218 4.340 0.000 0.000 0.205 140 L C 2.519 179.362 176.870 -0.046 0.000 1.079 140 L CA 0.851 55.662 54.840 -0.048 0.000 0.752 140 L CB -0.416 41.623 42.059 -0.034 0.000 0.906 140 L HN 0.235 nan 8.230 nan 0.000 0.436 141 V N -0.277 119.604 119.914 -0.056 0.000 2.343 141 V HA -0.282 3.838 4.120 0.000 0.000 0.247 141 V C 2.359 178.425 176.094 -0.047 0.000 1.051 141 V CA 1.807 64.079 62.300 -0.047 0.000 1.036 141 V CB -0.347 31.446 31.823 -0.051 0.000 0.654 141 V HN 0.416 nan 8.190 nan 0.000 0.451 142 E N -0.115 120.051 120.200 -0.057 0.000 2.106 142 E HA -0.157 4.193 4.350 0.000 0.000 0.192 142 E C 2.277 178.850 176.600 -0.045 0.000 0.984 142 E CA 1.263 57.633 56.400 -0.050 0.000 0.806 142 E CB -0.322 29.344 29.700 -0.056 0.000 0.750 142 E HN 0.593 nan 8.360 nan 0.000 0.458 143 A N 0.905 123.696 122.820 -0.048 0.000 1.930 143 A HA -0.076 4.244 4.320 0.000 0.000 0.217 143 A C 2.310 179.864 177.584 -0.050 0.000 1.175 143 A CA 1.534 53.542 52.037 -0.047 0.000 0.627 143 A CB -0.547 18.424 19.000 -0.047 0.000 0.815 143 A HN 0.314 nan 8.150 nan 0.000 0.443 144 A N -0.238 122.557 122.820 -0.042 0.000 1.930 144 A HA -0.108 4.212 4.320 0.000 0.000 0.217 144 A C 2.071 179.635 177.584 -0.034 0.000 1.175 144 A CA 1.639 53.655 52.037 -0.036 0.000 0.627 144 A CB -0.284 18.703 19.000 -0.022 0.000 0.815 144 A HN 0.339 nan 8.150 nan 0.000 0.443 145 K N 0.026 120.406 120.400 -0.033 0.000 2.103 145 K HA -0.069 4.251 4.320 0.000 0.000 0.204 145 K C 2.338 178.920 176.600 -0.030 0.000 1.052 145 K CA 1.257 57.527 56.287 -0.028 0.000 0.945 145 K CB -0.715 31.769 32.500 -0.027 0.000 0.722 145 K HN 0.490 nan 8.250 nan 0.000 0.443 146 S N 1.846 117.524 115.700 -0.036 0.000 2.370 146 S HA -0.158 4.312 4.470 0.000 0.000 0.226 146 S C 1.978 176.552 174.600 -0.044 0.000 1.033 146 S CA 1.560 59.738 58.200 -0.038 0.000 1.011 146 S CB -0.210 62.966 63.200 -0.041 0.000 0.852 146 S HN 0.403 nan 8.310 nan 0.000 0.457 147 I N -1.681 118.852 120.570 -0.061 0.000 3.603 147 I HA 0.452 4.622 4.170 0.000 0.000 0.297 147 I C 1.104 177.188 176.117 -0.055 0.000 1.269 147 I CA 0.604 61.853 61.300 -0.084 0.000 1.361 147 I CB -0.300 37.604 38.000 -0.160 0.000 1.063 147 I HN 0.364 nan 8.210 nan 0.000 0.448 148 G N 1.498 110.283 108.800 -0.025 0.000 2.291 148 G HA2 -0.031 3.929 3.960 0.000 0.000 0.271 148 G HA3 -0.031 3.929 3.960 0.000 0.000 0.271 148 G C 0.100 175.037 174.900 0.061 0.000 1.099 148 G CA -0.001 45.104 45.100 0.009 0.000 0.919 148 G HN 0.956 nan 8.290 nan 0.000 0.496 149 A N -0.135 122.727 122.820 0.070 0.000 2.282 149 A HA 0.878 5.198 4.320 0.000 0.000 0.319 149 A C 0.728 178.339 177.584 0.046 0.000 1.121 149 A CA 0.243 52.373 52.037 0.155 0.000 0.836 149 A CB 0.844 19.979 19.000 0.225 0.000 1.146 149 A HN 0.900 nan 8.150 nan 0.000 0.494 150 T N 2.714 117.282 114.554 0.023 0.000 2.750 150 T HA 0.397 4.747 4.350 0.000 0.000 0.286 150 T C 0.014 174.641 174.700 -0.121 0.000 0.911 150 T CA 0.527 62.591 62.100 -0.060 0.000 1.130 150 T CB -0.370 68.480 68.868 -0.030 0.000 0.873 150 T HN 0.606 nan 8.240 nan 0.000 0.536 151 T N 4.495 118.917 114.554 -0.221 0.000 2.856 151 T HA 0.410 4.761 4.350 0.000 0.000 0.283 151 T C -0.493 173.968 174.700 -0.399 0.000 1.008 151 T CA -0.836 61.148 62.100 -0.194 0.000 0.997 151 T CB 0.990 69.811 68.868 -0.078 0.000 0.992 151 T HN 0.544 nan 8.240 nan 0.000 0.454 152 H N 0.901 119.990 119.070 0.031 0.000 2.529 152 H HA 0.541 5.097 4.556 0.000 0.000 0.348 152 H C -0.988 174.356 175.328 0.028 0.000 1.079 152 H CA -0.591 55.482 56.048 0.042 0.000 1.198 152 H CB 1.845 31.637 29.762 0.050 0.000 1.521 152 H HN 0.282 nan 8.280 nan 0.000 0.514 153 V N 2.196 122.188 119.914 0.130 0.000 2.417 153 V HA 0.728 4.848 4.120 0.000 0.000 0.291 153 V C 0.591 176.731 176.094 0.077 0.000 1.024 153 V CA -0.215 62.132 62.300 0.078 0.000 0.861 153 V CB 1.314 33.165 31.823 0.047 0.000 0.985 153 V HN 1.105 nan 8.190 nan 0.000 0.436 154 G N 3.055 111.886 108.800 0.052 0.000 2.399 154 G HA2 0.380 4.340 3.960 0.000 0.000 0.256 154 G HA3 0.380 4.340 3.960 0.000 0.000 0.256 154 G C -1.425 173.480 174.900 0.009 0.000 1.236 154 G CA -0.412 44.710 45.100 0.037 0.000 0.914 154 G HN 0.529 nan 8.290 nan 0.000 0.482 155 V N 0.760 120.670 119.914 -0.008 0.000 2.567 155 V HA 0.648 4.768 4.120 0.000 0.000 0.289 155 V C 0.304 176.350 176.094 -0.079 0.000 1.049 155 V CA -0.080 62.196 62.300 -0.040 0.000 0.969 155 V CB 1.354 33.151 31.823 -0.043 0.000 0.995 155 V HN 0.769 nan 8.190 nan 0.000 0.471 156 T N 3.430 117.924 114.554 -0.100 0.000 2.829 156 T HA 0.637 4.987 4.350 0.000 0.000 0.280 156 T C -0.069 174.509 174.700 -0.203 0.000 0.999 156 T CA -0.281 61.739 62.100 -0.134 0.000 0.983 156 T CB 1.620 70.441 68.868 -0.077 0.000 0.968 156 T HN 0.914 nan 8.240 nan 0.000 0.446 157 A N 2.345 124.989 122.820 -0.293 0.000 2.302 157 A HA 0.593 4.913 4.320 0.000 0.000 0.295 157 A C 0.411 177.940 177.584 -0.091 0.000 1.235 157 A CA -0.415 51.416 52.037 -0.343 0.000 0.876 157 A CB 0.271 18.902 19.000 -0.616 0.000 1.133 157 A HN 0.630 nan 8.150 nan 0.000 0.533 158 S N 2.330 117.987 115.700 -0.070 0.000 2.461 158 S HA 0.506 4.976 4.470 0.000 0.000 0.322 158 S C -0.050 174.565 174.600 0.025 0.000 1.063 158 S CA -0.328 57.870 58.200 -0.003 0.000 1.120 158 S CB 0.325 63.517 63.200 -0.012 0.000 0.968 158 S HN 0.908 nan 8.310 nan 0.000 0.467 159 S N 3.226 118.944 115.700 0.029 0.000 2.509 159 S HA 0.364 4.834 4.470 0.000 0.000 0.297 159 S C 0.421 175.009 174.600 -0.019 0.000 1.118 159 S CA -0.616 57.580 58.200 -0.008 0.000 1.074 159 S CB 1.223 64.354 63.200 -0.116 0.000 1.038 159 S HN 0.729 nan 8.310 nan 0.000 0.498 160 D N 1.788 122.182 120.400 -0.010 0.000 2.363 160 D HA 0.113 4.753 4.640 0.000 0.000 0.220 160 D C 0.697 176.986 176.300 -0.018 0.000 0.994 160 D CA 0.819 54.820 54.000 0.001 0.000 0.890 160 D CB 0.227 41.045 40.800 0.031 0.000 0.906 160 D HN 0.701 nan 8.370 nan 0.000 0.530 161 T N -3.924 110.585 114.554 -0.075 0.000 2.916 161 T HA 0.288 4.638 4.350 0.000 0.000 0.292 161 T C 0.495 175.143 174.700 -0.087 0.000 1.055 161 T CA -0.869 61.202 62.100 -0.048 0.000 1.009 161 T CB 1.254 70.082 68.868 -0.068 0.000 1.118 161 T HN -0.138 nan 8.240 nan 0.000 0.497 162 F N -0.003 119.837 119.950 -0.185 0.000 2.335 162 F HA 0.201 4.729 4.527 0.000 0.000 0.296 162 F C 1.044 176.528 175.800 -0.526 0.000 1.091 162 F CA 0.708 58.482 58.000 -0.377 0.000 1.399 162 F CB -0.082 38.640 39.000 -0.463 0.000 1.067 162 F HN 0.683 nan 8.300 nan 0.000 0.520 163 Y N 0.476 120.720 120.300 -0.093 0.000 2.296 163 Y HA 0.158 4.708 4.550 0.000 0.000 0.271 163 Y C -0.466 175.254 175.900 -0.300 0.000 1.102 163 Y CA 0.410 58.411 58.100 -0.166 0.000 1.147 163 Y CB -1.982 36.467 38.460 -0.018 0.000 1.070 163 Y HN -0.211 nan 8.280 nan 0.000 0.495 164 P HA -0.075 nan 4.420 nan 0.000 0.217 164 P C 1.505 178.536 177.300 -0.447 0.000 1.151 164 P CA 2.149 65.112 63.100 -0.229 0.000 0.828 164 P CB -0.191 31.435 31.700 -0.124 0.000 0.788 165 G N -0.097 108.323 108.800 -0.634 0.000 2.509 165 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 165 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 165 G C 1.334 175.805 174.900 -0.715 0.000 1.124 165 G CA 0.263 44.726 45.100 -1.061 0.000 0.776 165 G HN 0.369 nan 8.290 nan 0.000 0.547 166 Q N -0.494 118.864 119.800 -0.737 0.000 2.188 166 Q HA 0.204 4.544 4.340 0.000 0.000 0.212 166 Q C -0.104 175.553 176.000 -0.571 0.000 0.846 166 Q CA -0.312 54.807 55.803 -1.141 0.000 0.989 166 Q CB 0.506 28.454 28.738 -1.316 0.000 1.114 166 Q HN 0.533 nan 8.270 nan 0.000 0.488 167 E N 1.715 121.708 120.200 -0.345 0.000 2.228 167 E HA -0.235 4.115 4.350 0.000 0.000 0.213 167 E C -0.878 175.556 176.600 -0.278 0.000 1.282 167 E CA 0.226 56.473 56.400 -0.255 0.000 0.707 167 E CB -0.356 29.340 29.700 -0.006 0.000 1.150 167 E HN 0.332 nan 8.360 nan 0.000 0.362 168 R N 0.243 120.561 120.500 -0.304 0.000 2.254 168 R HA 0.203 4.543 4.340 0.000 0.000 0.318 168 R C 0.277 176.462 176.300 -0.191 0.000 1.031 168 R CA -0.177 55.841 56.100 -0.136 0.000 0.905 168 R CB 0.529 30.812 30.300 -0.030 0.000 1.050 168 R HN 0.219 nan 8.270 nan 0.000 0.456 169 Y N -0.467 119.866 120.300 0.056 0.000 2.458 169 Y HA 0.043 4.593 4.550 0.000 0.000 0.254 169 Y C 0.820 176.748 175.900 0.048 0.000 1.120 169 Y CA -0.046 58.081 58.100 0.045 0.000 1.282 169 Y CB 0.670 39.146 38.460 0.027 0.000 1.109 169 Y HN 0.490 nan 8.280 nan 0.000 0.526 170 D N 2.018 122.534 120.400 0.194 0.000 2.671 170 D HA 0.043 4.683 4.640 0.000 0.000 0.228 170 D C 0.032 176.396 176.300 0.107 0.000 1.102 170 D CA 0.424 54.510 54.000 0.144 0.000 1.044 170 D CB -0.025 40.864 40.800 0.149 0.000 1.113 170 D HN 0.297 nan 8.370 nan 0.000 0.480 171 T N -2.876 111.713 114.554 0.058 0.000 2.831 171 T HA 0.143 4.493 4.350 0.000 0.000 0.287 171 T C 1.062 175.774 174.700 0.020 0.000 1.070 171 T CA -0.820 61.268 62.100 -0.019 0.000 1.010 171 T CB 0.944 69.775 68.868 -0.060 0.000 1.264 171 T HN 0.141 nan 8.240 nan 0.000 0.532 172 Y N 1.401 121.641 120.300 -0.100 0.000 2.097 172 Y HA -0.148 4.402 4.550 0.000 0.000 0.282 172 Y C 2.808 178.691 175.900 -0.029 0.000 1.152 172 Y CA 2.628 60.690 58.100 -0.062 0.000 1.136 172 Y CB -0.333 38.081 38.460 -0.077 0.000 0.975 172 Y HN 0.746 nan 8.280 nan 0.000 0.498 173 S N -0.863 114.744 115.700 -0.155 0.000 2.414 173 S HA 0.084 4.554 4.470 0.000 0.000 0.227 173 S C 1.851 176.387 174.600 -0.107 0.000 1.022 173 S CA 0.737 58.815 58.200 -0.203 0.000 0.958 173 S CB -0.667 62.506 63.200 -0.046 0.000 0.797 173 S HN 1.021 nan 8.310 nan 0.000 0.493 174 G N 2.070 110.855 108.800 -0.025 0.000 2.153 174 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 174 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 174 G C -0.000 174.998 174.900 0.163 0.000 0.994 174 G CA 0.415 45.553 45.100 0.062 0.000 0.698 174 G HN 1.034 nan 8.290 nan 0.000 0.521 175 R N -1.634 118.932 120.500 0.109 0.000 2.837 175 R HA 0.816 5.156 4.340 0.000 0.000 0.271 175 R C -1.396 174.927 176.300 0.038 0.000 0.993 175 R CA -0.976 55.216 56.100 0.153 0.000 0.931 175 R CB 2.036 32.395 30.300 0.097 0.000 1.206 175 R HN 0.288 nan 8.270 nan 0.000 0.474 176 V N 2.251 122.203 119.914 0.064 0.000 2.588 176 V HA 0.257 4.377 4.120 0.000 0.000 0.304 176 V C 0.049 176.206 176.094 0.106 0.000 1.042 176 V CA -1.016 61.275 62.300 -0.014 0.000 0.877 176 V CB 1.803 33.498 31.823 -0.213 0.000 0.996 176 V HN 0.672 nan 8.190 nan 0.000 0.425 177 V N 5.917 125.911 119.914 0.134 0.000 2.928 177 V HA 0.018 4.138 4.120 0.000 0.000 0.307 177 V C 1.897 178.093 176.094 0.170 0.000 1.105 177 V CA 0.736 63.132 62.300 0.160 0.000 1.223 177 V CB 0.794 32.734 31.823 0.195 0.000 0.930 177 V HN 0.973 nan 8.190 nan 0.000 0.499 178 R N 3.182 123.756 120.500 0.123 0.000 2.134 178 R HA -0.273 4.067 4.340 0.000 0.000 0.248 178 R C 1.962 178.300 176.300 0.064 0.000 1.143 178 R CA 2.777 58.929 56.100 0.087 0.000 0.957 178 R CB -0.615 29.724 30.300 0.065 0.000 0.867 178 R HN 1.004 nan 8.270 nan 0.000 0.441 179 H N -1.066 117.978 119.070 -0.043 0.000 2.426 179 H HA -0.147 4.409 4.556 0.000 0.000 0.298 179 H C 1.126 176.256 175.328 -0.331 0.000 1.107 179 H CA 2.311 58.232 56.048 -0.211 0.000 1.298 179 H CB -0.146 29.434 29.762 -0.304 0.000 1.377 179 H HN 0.254 nan 8.280 nan 0.000 0.519 180 F N -0.299 119.672 119.950 0.035 0.000 2.695 180 F HA 0.211 4.738 4.527 0.000 0.000 0.303 180 F C 0.882 176.668 175.800 -0.023 0.000 1.091 180 F CA -0.303 57.691 58.000 -0.009 0.000 1.300 180 F CB 0.396 39.432 39.000 0.059 0.000 1.071 180 F HN -0.181 nan 8.300 nan 0.000 0.578 181 K N 0.977 121.450 120.400 0.123 0.000 2.412 181 K HA 0.172 4.492 4.320 0.000 0.000 0.284 181 K C 1.072 177.695 176.600 0.038 0.000 1.046 181 K CA 0.869 57.229 56.287 0.121 0.000 0.999 181 K CB 0.418 32.985 32.500 0.111 0.000 0.941 181 K HN 0.419 nan 8.250 nan 0.000 0.474 182 G N 2.230 111.071 108.800 0.067 0.000 2.155 182 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 182 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 182 G C 0.892 175.722 174.900 -0.116 0.000 0.983 182 G CA 0.951 46.043 45.100 -0.012 0.000 0.676 182 G HN 0.675 nan 8.290 nan 0.000 0.528 183 S N -0.797 114.836 115.700 -0.111 0.000 2.387 183 S HA 0.053 4.523 4.470 0.000 0.000 0.226 183 S C 2.269 176.619 174.600 -0.418 0.000 1.026 183 S CA 1.580 59.568 58.200 -0.353 0.000 0.972 183 S CB -0.257 62.904 63.200 -0.065 0.000 0.814 183 S HN 0.650 nan 8.310 nan 0.000 0.477 184 M N 1.499 121.118 119.600 0.031 0.000 2.080 184 M HA -0.121 4.359 4.480 0.000 0.000 0.260 184 M C 2.407 178.732 176.300 0.042 0.000 1.068 184 M CA 2.079 57.499 55.300 0.199 0.000 1.109 184 M CB -0.294 32.478 32.600 0.287 0.000 1.342 184 M HN 0.493 nan 8.290 nan 0.000 0.405 185 E N -0.197 119.992 120.200 -0.018 0.000 2.118 185 E HA -0.295 4.055 4.350 0.000 0.000 0.195 185 E C 1.777 178.323 176.600 -0.090 0.000 0.992 185 E CA 1.731 58.110 56.400 -0.035 0.000 0.804 185 E CB -0.002 29.677 29.700 -0.035 0.000 0.741 185 E HN 0.586 nan 8.360 nan 0.000 0.458 186 E N -0.190 119.870 120.200 -0.233 0.000 2.047 186 E HA -0.173 4.177 4.350 0.000 0.000 0.191 186 E C 1.669 178.169 176.600 -0.166 0.000 0.987 186 E CA 1.724 57.939 56.400 -0.309 0.000 0.799 186 E CB -0.318 29.035 29.700 -0.580 0.000 0.752 186 E HN 0.393 nan 8.360 nan 0.000 0.449 187 W N 0.730 122.025 121.300 -0.009 0.000 2.358 187 W HA -0.146 4.514 4.660 0.000 0.000 0.303 187 W C 2.539 179.023 176.519 -0.059 0.000 1.208 187 W CA 0.524 57.842 57.345 -0.046 0.000 1.274 187 W CB -0.229 29.172 29.460 -0.098 0.000 1.138 187 W HN 0.158 nan 8.180 nan 0.000 0.515 188 Q N 0.472 120.358 119.800 0.144 0.000 2.061 188 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 188 Q C 2.495 178.531 176.000 0.060 0.000 0.984 188 Q CA 1.870 57.715 55.803 0.070 0.000 0.846 188 Q CB -0.625 28.138 28.738 0.041 0.000 0.902 188 Q HN 0.336 nan 8.270 nan 0.000 0.421 189 A N 0.280 123.125 122.820 0.043 0.000 2.067 189 A HA -0.100 4.220 4.320 0.000 0.000 0.219 189 A C 1.819 179.432 177.584 0.049 0.000 1.158 189 A CA 1.038 53.093 52.037 0.031 0.000 0.661 189 A CB -0.287 18.715 19.000 0.003 0.000 0.801 189 A HN 0.304 nan 8.150 nan 0.000 0.452 190 M N -1.280 118.371 119.600 0.085 0.000 2.561 190 M HA 0.165 4.645 4.480 0.000 0.000 0.238 190 M C 1.291 177.642 176.300 0.085 0.000 1.131 190 M CA 0.758 56.119 55.300 0.103 0.000 1.046 190 M CB 0.278 32.988 32.600 0.182 0.000 1.532 190 M HN 0.600 nan 8.290 nan 0.000 0.497 191 G N 0.683 109.528 108.800 0.075 0.000 2.143 191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.249 191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.249 191 G C 0.049 174.975 174.900 0.043 0.000 0.981 191 G CA -0.159 44.979 45.100 0.063 0.000 0.665 191 G HN 0.313 nan 8.290 nan 0.000 0.528 192 V N 1.697 121.633 119.914 0.037 0.000 2.585 192 V HA 0.196 4.316 4.120 0.000 0.000 0.296 192 V C 1.863 177.910 176.094 -0.078 0.000 1.035 192 V CA 1.029 63.307 62.300 -0.036 0.000 1.084 192 V CB 1.196 32.978 31.823 -0.068 0.000 0.953 192 V HN 0.402 nan 8.190 nan 0.000 0.483 193 M N 3.219 122.757 119.600 -0.103 0.000 2.193 193 M HA 0.079 4.559 4.480 0.000 0.000 0.265 193 M C 0.695 176.889 176.300 -0.177 0.000 1.071 193 M CA 1.193 56.416 55.300 -0.129 0.000 1.140 193 M CB -0.016 32.528 32.600 -0.092 0.000 1.369 193 M HN 0.954 nan 8.290 nan 0.000 0.423 194 N N -1.627 116.949 118.700 -0.207 0.000 2.927 194 N HA 0.183 4.923 4.740 0.000 0.000 0.248 194 N C -1.969 173.380 175.510 -0.269 0.000 1.443 194 N CA -0.668 52.263 53.050 -0.200 0.000 0.870 194 N CB 1.194 39.622 38.487 -0.099 0.000 1.444 194 N HN 0.035 nan 8.380 nan 0.000 0.519 195 Y N -0.357 119.890 120.300 -0.088 0.000 2.352 195 Y HA 0.401 4.951 4.550 0.000 0.000 0.339 195 Y C 0.229 176.075 175.900 -0.091 0.000 0.992 195 Y CA -0.403 57.631 58.100 -0.110 0.000 1.100 195 Y CB 1.642 40.015 38.460 -0.146 0.000 1.192 195 Y HN 0.752 nan 8.280 nan 0.000 0.458 196 E N 0.743 121.005 120.200 0.104 0.000 2.415 196 E HA 0.510 4.860 4.350 0.000 0.000 0.255 196 E C -0.906 175.720 176.600 0.044 0.000 0.936 196 E CA -0.801 55.635 56.400 0.059 0.000 0.876 196 E CB 1.256 30.979 29.700 0.038 0.000 1.696 196 E HN 0.525 nan 8.360 nan 0.000 0.435 197 M N -0.652 118.970 119.600 0.035 0.000 2.327 197 M HA 0.324 4.804 4.480 0.000 0.000 0.365 197 M C -0.128 176.183 176.300 0.018 0.000 0.992 197 M CA 0.246 55.562 55.300 0.027 0.000 0.985 197 M CB 0.733 33.356 32.600 0.039 0.000 1.673 197 M HN 0.528 nan 8.290 nan 0.000 0.586 198 E N -0.764 119.444 120.200 0.014 0.000 2.535 198 E HA 0.064 4.414 4.350 0.000 0.000 0.216 198 E C 1.800 178.397 176.600 -0.006 0.000 0.845 198 E CA 0.629 57.032 56.400 0.005 0.000 1.306 198 E CB 0.415 30.120 29.700 0.008 0.000 1.291 198 E HN 0.301 nan 8.360 nan 0.000 0.635 199 S N 1.000 116.698 115.700 -0.003 0.000 2.382 199 S HA -0.145 4.325 4.470 0.000 0.000 0.228 199 S C 2.230 176.823 174.600 -0.012 0.000 1.027 199 S CA 1.069 59.264 58.200 -0.009 0.000 0.991 199 S CB -0.339 62.857 63.200 -0.007 0.000 0.823 199 S HN 0.232 nan 8.310 nan 0.000 0.469 200 A N 1.747 124.564 122.820 -0.005 0.000 1.883 200 A HA -0.053 4.267 4.320 0.000 0.000 0.217 200 A C 2.462 180.049 177.584 0.006 0.000 1.186 200 A CA 2.215 54.257 52.037 0.008 0.000 0.624 200 A CB -1.720 17.291 19.000 0.018 0.000 0.822 200 A HN 0.578 nan 8.150 nan 0.000 0.444 201 T N -0.014 114.536 114.554 -0.008 0.000 2.701 201 T HA -0.124 4.226 4.350 0.000 0.000 0.263 201 T C 1.897 176.517 174.700 -0.134 0.000 1.040 201 T CA 1.526 63.604 62.100 -0.037 0.000 1.147 201 T CB -0.454 68.402 68.868 -0.020 0.000 0.865 201 T HN 0.385 nan 8.240 nan 0.000 0.426 202 L N 1.042 122.193 121.223 -0.120 0.000 1.989 202 L HA -0.042 4.298 4.340 0.000 0.000 0.211 202 L C 2.203 178.981 176.870 -0.153 0.000 1.071 202 L CA 1.745 56.482 54.840 -0.171 0.000 0.749 202 L CB -0.655 41.340 42.059 -0.108 0.000 0.890 202 L HN 0.243 nan 8.230 nan 0.000 0.431 203 L N -1.163 120.019 121.223 -0.069 0.000 2.056 203 L HA -0.175 4.165 4.340 0.000 0.000 0.207 203 L C 2.400 179.273 176.870 0.006 0.000 1.078 203 L CA 1.669 56.498 54.840 -0.018 0.000 0.749 203 L CB -1.222 40.846 42.059 0.015 0.000 0.901 203 L HN 0.319 nan 8.230 nan 0.000 0.433 204 T N 0.696 115.253 114.554 0.005 0.000 2.674 204 T HA -0.226 4.124 4.350 0.000 0.000 0.265 204 T C 1.859 176.494 174.700 -0.108 0.000 1.039 204 T CA 1.965 64.096 62.100 0.052 0.000 1.150 204 T CB -0.273 68.645 68.868 0.083 0.000 0.864 204 T HN 0.450 nan 8.240 nan 0.000 0.427 205 M N 0.185 119.582 119.600 -0.338 0.000 2.296 205 M HA -0.004 4.476 4.480 0.000 0.000 0.265 205 M C 2.168 178.228 176.300 -0.400 0.000 1.064 205 M CA 1.457 56.341 55.300 -0.693 0.000 1.109 205 M CB -0.980 30.735 32.600 -1.475 0.000 1.396 205 M HN 0.186 nan 8.290 nan 0.000 0.430 206 C N 1.209 120.356 119.300 -0.256 0.000 2.522 206 C HA 0.222 4.682 4.460 0.000 0.000 0.280 206 C C 3.242 178.225 174.990 -0.012 0.000 1.303 206 C CA 0.922 59.862 59.018 -0.131 0.000 1.709 206 C CB -0.989 26.697 27.740 -0.090 0.000 2.071 206 C HN 0.759 nan 8.230 nan 0.000 0.492 207 A N 0.923 123.774 122.820 0.050 0.000 2.067 207 A HA -0.101 4.220 4.320 0.000 0.000 0.219 207 A C 2.104 179.810 177.584 0.202 0.000 1.158 207 A CA 1.968 54.105 52.037 0.167 0.000 0.661 207 A CB -0.533 18.626 19.000 0.265 0.000 0.801 207 A HN 0.700 nan 8.150 nan 0.000 0.452 208 S N -1.946 113.769 115.700 0.025 0.000 2.577 208 S HA 0.185 4.655 4.470 0.000 0.000 0.219 208 S C 0.914 175.483 174.600 -0.052 0.000 0.962 208 S CA 0.175 58.291 58.200 -0.141 0.000 0.921 208 S CB 0.099 62.985 63.200 -0.523 0.000 0.789 208 S HN 0.616 nan 8.310 nan 0.000 0.497 209 Q N 0.177 119.971 119.800 -0.011 0.000 2.093 209 Q HA 0.326 4.666 4.340 0.000 0.000 0.217 209 Q C 0.661 176.682 176.000 0.035 0.000 0.785 209 Q CA 0.093 55.901 55.803 0.009 0.000 1.038 209 Q CB 1.121 29.853 28.738 -0.010 0.000 1.190 209 Q HN 0.649 nan 8.270 nan 0.000 0.468 210 G N 1.560 110.391 108.800 0.052 0.000 2.160 210 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 210 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 210 G C -0.137 174.808 174.900 0.075 0.000 1.008 210 G CA 0.221 45.359 45.100 0.064 0.000 0.724 210 G HN 0.241 nan 8.290 nan 0.000 0.514 211 L N -0.337 120.936 121.223 0.083 0.000 2.325 211 L HA 0.625 4.965 4.340 0.000 0.000 0.278 211 L C 0.982 177.934 176.870 0.137 0.000 1.023 211 L CA -1.123 53.797 54.840 0.135 0.000 0.811 211 L CB 1.359 43.528 42.059 0.183 0.000 1.249 211 L HN 0.054 nan 8.230 nan 0.000 0.431 212 R N 1.985 122.579 120.500 0.157 0.000 2.308 212 R HA 0.725 5.065 4.340 0.000 0.000 0.305 212 R C -0.642 175.763 176.300 0.174 0.000 1.053 212 R CA -0.431 55.746 56.100 0.128 0.000 0.957 212 R CB 1.354 31.703 30.300 0.082 0.000 1.022 212 R HN 0.703 nan 8.270 nan 0.000 0.461 213 A N 1.589 124.484 122.820 0.125 0.000 2.449 213 A HA 0.770 5.090 4.320 0.000 0.000 0.302 213 A C -0.652 176.976 177.584 0.074 0.000 1.048 213 A CA -0.654 51.455 52.037 0.121 0.000 0.708 213 A CB 2.150 21.195 19.000 0.075 0.000 1.274 213 A HN 0.760 nan 8.150 nan 0.000 0.410 214 G N -0.055 108.785 108.800 0.068 0.000 2.574 214 G HA2 0.671 4.631 3.960 0.000 0.000 0.299 214 G HA3 0.671 4.631 3.960 0.000 0.000 0.299 214 G C -1.160 173.761 174.900 0.035 0.000 1.298 214 G CA -0.571 44.551 45.100 0.037 0.000 0.952 214 G HN 1.055 nan 8.290 nan 0.000 0.477 215 M N 2.015 121.628 119.600 0.022 0.000 2.213 215 M HA 0.692 5.172 4.480 0.000 0.000 0.286 215 M C -1.836 174.473 176.300 0.015 0.000 1.008 215 M CA -0.812 54.499 55.300 0.019 0.000 0.937 215 M CB 1.891 34.500 32.600 0.014 0.000 1.600 215 M HN 0.624 nan 8.290 nan 0.000 0.450 216 V N 4.112 124.036 119.914 0.017 0.000 2.925 216 V HA 1.044 5.164 4.120 0.000 0.000 0.311 216 V C -1.579 174.527 176.094 0.021 0.000 1.104 216 V CA 0.066 62.376 62.300 0.017 0.000 0.954 216 V CB 2.027 33.857 31.823 0.012 0.000 1.022 216 V HN 1.165 nan 8.190 nan 0.000 0.427 217 A N 3.625 126.460 122.820 0.025 0.000 2.549 217 A HA 0.891 5.211 4.320 0.000 0.000 0.297 217 A C -0.280 177.325 177.584 0.035 0.000 1.061 217 A CA -0.117 51.936 52.037 0.027 0.000 0.690 217 A CB 1.866 20.880 19.000 0.022 0.000 1.287 217 A HN 1.516 nan 8.150 nan 0.000 0.402 218 G N 0.185 109.006 108.800 0.035 0.000 2.332 218 G HA2 0.522 4.482 3.960 0.000 0.000 0.310 218 G HA3 0.522 4.482 3.960 0.000 0.000 0.310 218 G C -0.493 174.423 174.900 0.026 0.000 1.123 218 G CA -0.340 44.783 45.100 0.038 0.000 0.873 218 G HN 0.908 nan 8.290 nan 0.000 0.460 219 V N 3.912 123.839 119.914 0.022 0.000 2.439 219 V HA 0.101 4.221 4.120 0.000 0.000 0.271 219 V C 1.291 177.388 176.094 0.005 0.000 1.040 219 V CA 0.079 62.384 62.300 0.008 0.000 1.002 219 V CB 0.551 32.372 31.823 -0.003 0.000 1.000 219 V HN 0.774 nan 8.190 nan 0.000 0.477 220 I N 2.950 123.527 120.570 0.011 0.000 4.057 220 I HA 0.498 4.668 4.170 0.000 0.000 0.334 220 I C 0.164 176.289 176.117 0.013 0.000 1.308 220 I CA 0.284 61.592 61.300 0.012 0.000 1.125 220 I CB 0.874 38.886 38.000 0.020 0.000 1.034 220 I HN 0.377 nan 8.210 nan 0.000 0.401 221 V N 1.563 121.483 119.914 0.010 0.000 3.000 221 V HA 0.389 4.509 4.120 0.000 0.000 0.300 221 V C -1.520 174.570 176.094 -0.006 0.000 1.251 221 V CA -0.617 61.688 62.300 0.008 0.000 0.972 221 V CB 2.431 34.267 31.823 0.022 0.000 1.065 221 V HN 0.342 nan 8.190 nan 0.000 0.431 222 N N 4.106 122.800 118.700 -0.011 0.000 2.417 222 N HA 0.373 5.113 4.740 0.000 0.000 0.274 222 N C 0.729 176.235 175.510 -0.007 0.000 0.987 222 N CA -0.601 52.436 53.050 -0.023 0.000 0.912 222 N CB 1.867 40.331 38.487 -0.039 0.000 1.177 222 N HN 0.520 nan 8.380 nan 0.000 0.490 223 R N 0.922 121.423 120.500 0.002 0.000 2.189 223 R HA -0.049 4.291 4.340 0.000 0.000 0.223 223 R C 1.425 177.739 176.300 0.022 0.000 1.092 223 R CA 1.213 57.326 56.100 0.022 0.000 0.989 223 R CB -0.644 29.689 30.300 0.054 0.000 0.876 223 R HN 0.693 nan 8.270 nan 0.000 0.457 224 T N -2.816 111.742 114.554 0.008 0.000 3.100 224 T HA 0.092 4.442 4.350 0.000 0.000 0.253 224 T C 0.869 175.573 174.700 0.006 0.000 1.118 224 T CA 0.126 62.231 62.100 0.009 0.000 1.058 224 T CB 0.355 69.223 68.868 0.000 0.000 0.953 224 T HN 0.115 nan 8.240 nan 0.000 0.515 234 M N 1.955 121.552 119.600 -0.006 0.000 2.200 234 M HA -0.007 4.473 4.480 0.000 0.000 0.265 234 M C 2.565 178.864 176.300 -0.001 0.000 1.066 234 M CA 2.179 57.478 55.300 -0.002 0.000 1.127 234 M CB -0.337 32.264 32.600 0.001 0.000 1.379 234 M HN 0.383 nan 8.290 nan 0.000 0.420 235 K N -0.103 120.295 120.400 -0.003 0.000 2.103 235 K HA -0.132 4.188 4.320 0.000 0.000 0.204 235 K C 1.604 178.208 176.600 0.006 0.000 1.052 235 K CA 1.466 57.752 56.287 -0.001 0.000 0.945 235 K CB -0.935 31.562 32.500 -0.004 0.000 0.722 235 K HN 0.591 nan 8.250 nan 0.000 0.443 236 Q N -0.243 119.559 119.800 0.004 0.000 2.119 236 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 236 Q C 2.228 178.240 176.000 0.020 0.000 0.972 236 Q CA 1.916 57.726 55.803 0.011 0.000 0.847 236 Q CB -0.075 28.656 28.738 -0.012 0.000 0.903 236 Q HN 0.669 nan 8.270 nan 0.000 0.433 237 T N 0.471 115.025 114.554 -0.000 0.000 2.737 237 T HA -0.157 4.193 4.350 0.000 0.000 0.265 237 T C 1.515 176.247 174.700 0.054 0.000 1.038 237 T CA 1.123 63.229 62.100 0.009 0.000 1.144 237 T CB -0.170 68.695 68.868 -0.006 0.000 0.866 237 T HN 0.335 nan 8.240 nan 0.000 0.434 238 E N 0.634 120.854 120.200 0.033 0.000 2.085 238 E HA -0.145 4.205 4.350 0.000 0.000 0.194 238 E C 2.474 179.095 176.600 0.035 0.000 0.994 238 E CA 1.034 57.451 56.400 0.027 0.000 0.801 238 E CB -0.100 29.605 29.700 0.008 0.000 0.743 238 E HN 0.291 nan 8.360 nan 0.000 0.453 239 S N -0.714 115.012 115.700 0.043 0.000 2.356 239 S HA -0.182 4.288 4.470 0.000 0.000 0.223 239 S C 1.781 176.421 174.600 0.067 0.000 1.032 239 S CA 0.825 59.050 58.200 0.042 0.000 1.005 239 S CB -0.332 62.895 63.200 0.045 0.000 0.867 239 S HN 0.423 nan 8.310 nan 0.000 0.449 240 H N 0.284 119.347 119.070 -0.012 0.000 2.352 240 H HA -0.104 4.452 4.556 0.000 0.000 0.299 240 H C 2.289 177.610 175.328 -0.011 0.000 1.097 240 H CA 1.511 57.553 56.048 -0.010 0.000 1.311 240 H CB -0.178 29.581 29.762 -0.006 0.000 1.377 240 H HN 0.460 nan 8.280 nan 0.000 0.504 241 A N 0.142 123.023 122.820 0.101 0.000 1.968 241 A HA -0.058 4.262 4.320 0.000 0.000 0.217 241 A C 2.717 180.305 177.584 0.006 0.000 1.169 241 A CA 0.982 53.045 52.037 0.045 0.000 0.638 241 A CB -0.571 18.458 19.000 0.047 0.000 0.812 241 A HN 0.234 nan 8.150 nan 0.000 0.446 242 V N 0.287 120.201 119.914 0.000 0.000 2.427 242 V HA -0.210 3.910 4.120 0.000 0.000 0.248 242 V C 3.191 179.264 176.094 -0.035 0.000 1.051 242 V CA 2.500 64.789 62.300 -0.018 0.000 1.048 242 V CB -0.914 30.894 31.823 -0.024 0.000 0.666 242 V HN 0.712 nan 8.190 nan 0.000 0.456 243 K N -0.194 120.175 120.400 -0.052 0.000 2.148 243 K HA -0.084 4.236 4.320 0.000 0.000 0.204 243 K C 1.852 178.406 176.600 -0.076 0.000 1.050 243 K CA 1.826 58.068 56.287 -0.076 0.000 0.942 243 K CB -0.689 31.739 32.500 -0.120 0.000 0.724 243 K HN 0.569 nan 8.250 nan 0.000 0.446 244 I N -0.376 120.151 120.570 -0.071 0.000 2.333 244 I HA -0.129 4.041 4.170 0.000 0.000 0.246 244 I C 2.385 178.479 176.117 -0.038 0.000 1.106 244 I CA 0.619 61.884 61.300 -0.058 0.000 1.411 244 I CB 0.166 38.139 38.000 -0.046 0.000 1.082 244 I HN 0.178 nan 8.210 nan 0.000 0.420 245 V N 0.379 120.277 119.914 -0.027 0.000 2.626 245 V HA -0.179 3.941 4.120 0.000 0.000 0.252 245 V C 2.266 178.347 176.094 -0.022 0.000 1.067 245 V CA 1.525 63.814 62.300 -0.018 0.000 1.081 245 V CB 0.200 32.020 31.823 -0.006 0.000 0.686 245 V HN 0.208 nan 8.190 nan 0.000 0.468 246 V N -0.269 119.628 119.914 -0.028 0.000 2.407 246 V HA -0.130 3.990 4.120 0.000 0.000 0.245 246 V C 2.476 178.552 176.094 -0.031 0.000 1.041 246 V CA 1.963 64.246 62.300 -0.028 0.000 1.040 246 V CB -0.508 31.297 31.823 -0.030 0.000 0.671 246 V HN 0.598 nan 8.190 nan 0.000 0.455 247 E N 0.885 121.063 120.200 -0.038 0.000 2.153 247 E HA -0.144 4.206 4.350 0.000 0.000 0.194 247 E C 2.080 178.658 176.600 -0.038 0.000 0.988 247 E CA 1.496 57.872 56.400 -0.039 0.000 0.811 247 E CB -0.370 29.301 29.700 -0.048 0.000 0.746 247 E HN 0.519 nan 8.360 nan 0.000 0.466 248 A N 0.574 123.371 122.820 -0.037 0.000 1.897 248 A HA 0.045 4.365 4.320 0.000 0.000 0.215 248 A C 2.416 179.979 177.584 -0.035 0.000 1.181 248 A CA 1.680 53.695 52.037 -0.038 0.000 0.620 248 A CB -0.878 18.101 19.000 -0.035 0.000 0.821 248 A HN 0.350 nan 8.150 nan 0.000 0.443 249 A N -0.032 122.770 122.820 -0.030 0.000 1.940 249 A HA -0.190 4.130 4.320 0.000 0.000 0.219 249 A C 2.209 179.775 177.584 -0.030 0.000 1.176 249 A CA 1.551 53.570 52.037 -0.030 0.000 0.631 249 A CB -0.488 18.495 19.000 -0.027 0.000 0.814 249 A HN 0.557 nan 8.150 nan 0.000 0.446 250 R N -0.890 119.593 120.500 -0.029 0.000 2.091 250 R HA -0.119 4.221 4.340 0.000 0.000 0.238 250 R C 2.325 178.609 176.300 -0.027 0.000 1.136 250 R CA 1.752 57.837 56.100 -0.026 0.000 0.959 250 R CB -0.259 30.025 30.300 -0.026 0.000 0.856 250 R HN 0.466 nan 8.270 nan 0.000 0.437 251 R N 0.123 120.604 120.500 -0.032 0.000 2.235 251 R HA 0.021 4.361 4.340 0.000 0.000 0.213 251 R C 1.639 177.920 176.300 -0.032 0.000 1.059 251 R CA 0.690 56.770 56.100 -0.033 0.000 0.997 251 R CB 0.128 30.404 30.300 -0.041 0.000 0.884 251 R HN 0.182 nan 8.270 nan 0.000 0.462 252 L N 0.169 121.373 121.223 -0.033 0.000 2.640 252 L HA 0.180 4.520 4.340 0.000 0.000 0.230 252 L C 0.516 177.368 176.870 -0.030 0.000 1.123 252 L CA -0.207 54.614 54.840 -0.032 0.000 0.900 252 L CB 0.161 42.199 42.059 -0.035 0.000 1.146 252 L HN 0.049 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.206 121.223 -0.028 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 253 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502