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 2zz2_1_B DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FAVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.156 176.094 0.103 0.000 1.182 11 V CA 0.000 62.379 62.300 0.131 0.000 1.235 11 V CB 0.000 31.930 31.823 0.179 0.000 1.184 12 M N 4.640 124.287 119.600 0.078 0.000 2.327 12 M HA 0.263 4.744 4.480 0.003 0.000 0.353 12 M C 0.996 177.344 176.300 0.080 0.000 1.539 12 M CA 1.321 56.662 55.300 0.068 0.000 1.039 12 M CB -0.497 32.136 32.600 0.056 0.000 1.967 12 M HN 1.048 nan 8.290 nan 0.000 0.459 13 N N 3.459 122.205 118.700 0.076 0.000 2.863 13 N HA -0.232 4.510 4.740 0.003 0.000 0.245 13 N C -0.399 175.153 175.510 0.070 0.000 1.001 13 N CA 1.450 54.545 53.050 0.075 0.000 0.901 13 N CB -0.886 37.658 38.487 0.095 0.000 1.124 13 N HN 0.931 nan 8.380 nan 0.000 0.582 14 R N -2.442 118.109 120.500 0.086 0.000 3.878 14 R HA -0.208 4.133 4.340 0.003 0.000 0.330 14 R C -0.474 175.867 176.300 0.069 0.000 1.186 14 R CA 1.150 57.304 56.100 0.089 0.000 0.885 14 R CB -1.599 28.740 30.300 0.065 0.000 1.377 14 R HN 0.289 nan 8.270 nan 0.000 0.523 15 L N 0.942 122.208 121.223 0.071 0.000 2.376 15 L HA 0.575 4.917 4.340 0.003 0.000 0.275 15 L C -0.597 176.307 176.870 0.057 0.000 0.987 15 L CA -0.602 54.269 54.840 0.052 0.000 0.828 15 L CB 1.625 43.712 42.059 0.046 0.000 1.249 15 L HN 0.088 nan 8.230 nan 0.000 0.409 16 I N 5.454 126.048 120.570 0.040 0.000 2.378 16 I HA 0.315 4.487 4.170 0.003 0.000 0.291 16 I C -0.719 175.412 176.117 0.024 0.000 0.992 16 I CA -0.887 60.431 61.300 0.031 0.000 1.154 16 I CB 1.843 39.848 38.000 0.008 0.000 1.315 16 I HN 0.486 nan 8.210 nan 0.000 0.448 17 L N 7.104 128.347 121.223 0.033 0.000 2.319 17 L HA 0.504 4.846 4.340 0.003 0.000 0.280 17 L C 0.286 177.185 176.870 0.047 0.000 1.099 17 L CA 0.169 55.040 54.840 0.050 0.000 0.828 17 L CB 0.899 42.992 42.059 0.056 0.000 1.150 17 L HN 0.691 nan 8.230 nan 0.000 0.442 18 A N 6.331 129.198 122.820 0.078 0.000 2.391 18 A HA 0.466 4.788 4.320 0.003 0.000 0.316 18 A C -0.066 177.599 177.584 0.135 0.000 1.381 18 A CA -0.513 51.571 52.037 0.079 0.000 0.998 18 A CB -0.258 18.796 19.000 0.090 0.000 1.147 18 A HN 0.751 nan 8.150 nan 0.000 0.545 19 M N 3.166 122.773 119.600 0.011 0.000 2.664 19 M HA 0.276 4.758 4.480 0.003 0.000 0.332 19 M C -0.763 175.413 176.300 -0.207 0.000 1.354 19 M CA -0.781 54.469 55.300 -0.085 0.000 1.399 19 M CB -0.330 32.249 32.600 -0.035 0.000 1.224 19 M HN 0.500 nan 8.290 nan 0.000 0.479 20 D N 3.557 123.728 120.400 -0.381 0.000 2.424 20 D HA 0.186 4.828 4.640 0.003 0.000 0.220 20 D C 0.132 176.149 176.300 -0.470 0.000 1.150 20 D CA 0.142 53.959 54.000 -0.305 0.000 0.831 20 D CB 0.151 40.923 40.800 -0.047 0.000 0.981 20 D HN 0.485 nan 8.370 nan 0.000 0.500 21 L N 0.314 121.137 121.223 -0.666 0.000 2.483 21 L HA 0.123 4.464 4.340 0.003 0.000 0.275 21 L C 1.719 178.491 176.870 -0.163 0.000 1.220 21 L CA 0.238 54.861 54.840 -0.362 0.000 0.833 21 L CB 0.662 42.554 42.059 -0.277 0.000 1.102 21 L HN -0.186 nan 8.230 nan 0.000 0.490 22 M N 1.042 120.590 119.600 -0.086 0.000 2.337 22 M HA 0.098 4.579 4.480 0.003 0.000 0.256 22 M C -0.265 176.027 176.300 -0.013 0.000 1.075 22 M CA 0.000 55.275 55.300 -0.041 0.000 1.024 22 M CB 0.169 32.754 32.600 -0.025 0.000 1.429 22 M HN 0.723 nan 8.290 nan 0.000 0.497 23 N N -0.575 118.123 118.700 -0.004 0.000 2.314 23 N HA 0.298 5.039 4.740 0.003 0.000 0.304 23 N C 0.234 175.772 175.510 0.045 0.000 1.073 23 N CA -0.846 52.216 53.050 0.020 0.000 0.822 23 N CB 1.200 39.699 38.487 0.020 0.000 1.280 23 N HN -0.068 nan 8.380 nan 0.000 0.489 24 R N 0.882 121.421 120.500 0.065 0.000 2.091 24 R HA -0.176 4.165 4.340 0.003 0.000 0.238 24 R C 0.218 176.586 176.300 0.112 0.000 1.136 24 R CA 1.870 58.037 56.100 0.112 0.000 0.959 24 R CB -0.257 30.102 30.300 0.100 0.000 0.856 24 R HN 0.689 nan 8.270 nan 0.000 0.437 25 D N 0.527 120.970 120.400 0.073 0.000 2.117 25 D HA -0.146 4.495 4.640 0.003 0.000 0.197 25 D C 1.444 177.784 176.300 0.067 0.000 0.987 25 D CA 1.283 55.321 54.000 0.063 0.000 0.829 25 D CB -0.347 40.478 40.800 0.043 0.000 0.961 25 D HN 0.292 nan 8.370 nan 0.000 0.460 26 D N 0.487 120.921 120.400 0.058 0.000 2.117 26 D HA -0.063 4.578 4.640 0.003 0.000 0.198 26 D C 2.031 178.370 176.300 0.066 0.000 0.982 26 D CA 1.136 55.167 54.000 0.051 0.000 0.828 26 D CB -0.288 40.532 40.800 0.033 0.000 0.967 26 D HN 0.125 nan 8.370 nan 0.000 0.464 27 A N 0.771 123.647 122.820 0.093 0.000 1.902 27 A HA -0.114 4.208 4.320 0.003 0.000 0.217 27 A C 2.393 180.109 177.584 0.220 0.000 1.181 27 A CA 0.886 53.024 52.037 0.167 0.000 0.623 27 A CB -0.746 18.395 19.000 0.235 0.000 0.818 27 A HN 0.188 nan 8.150 nan 0.000 0.443 28 L N -1.188 120.148 121.223 0.189 0.000 2.056 28 L HA -0.155 4.187 4.340 0.003 0.000 0.207 28 L C 2.803 179.735 176.870 0.104 0.000 1.078 28 L CA 1.629 56.552 54.840 0.139 0.000 0.749 28 L CB -0.460 41.668 42.059 0.114 0.000 0.901 28 L HN 0.482 nan 8.230 nan 0.000 0.433 29 R N 0.097 120.642 120.500 0.075 0.000 2.070 29 R HA -0.158 4.183 4.340 0.003 0.000 0.233 29 R C 2.193 178.507 176.300 0.023 0.000 1.137 29 R CA 1.896 58.027 56.100 0.052 0.000 0.945 29 R CB -0.268 30.061 30.300 0.049 0.000 0.845 29 R HN 0.137 nan 8.270 nan 0.000 0.430 30 V N 0.574 120.503 119.914 0.025 0.000 2.358 30 V HA -0.206 3.916 4.120 0.003 0.000 0.246 30 V C 2.281 178.341 176.094 -0.057 0.000 1.047 30 V CA 2.279 64.591 62.300 0.020 0.000 1.035 30 V CB -0.575 31.289 31.823 0.068 0.000 0.658 30 V HN 0.501 nan 8.190 nan 0.000 0.452 31 T N 0.473 114.935 114.554 -0.154 0.000 2.746 31 T HA -0.128 4.223 4.350 0.003 0.000 0.267 31 T C 1.928 176.254 174.700 -0.624 0.000 1.039 31 T CA 1.572 63.404 62.100 -0.446 0.000 1.142 31 T CB -0.667 67.761 68.868 -0.732 0.000 0.866 31 T HN 0.615 nan 8.240 nan 0.000 0.444 32 G N 1.150 109.692 108.800 -0.430 0.000 2.422 32 G HA2 -0.181 3.780 3.960 0.003 0.000 0.218 32 G HA3 -0.181 3.780 3.960 0.003 0.000 0.218 32 G C 1.439 176.305 174.900 -0.056 0.000 1.146 32 G CA 0.574 45.616 45.100 -0.098 0.000 0.769 32 G HN 0.516 nan 8.290 nan 0.000 0.547 33 E N -0.254 119.925 120.200 -0.036 0.000 2.150 33 E HA -0.056 4.296 4.350 0.003 0.000 0.193 33 E C 2.463 179.089 176.600 0.043 0.000 0.985 33 E CA 1.215 57.624 56.400 0.015 0.000 0.814 33 E CB 0.040 29.761 29.700 0.035 0.000 0.752 33 E HN 0.502 nan 8.360 nan 0.000 0.466 34 V N -1.428 118.497 119.914 0.018 0.000 3.578 34 V HA 0.242 4.363 4.120 0.003 0.000 0.290 34 V C 1.737 177.857 176.094 0.044 0.000 1.376 34 V CA -0.068 62.310 62.300 0.130 0.000 1.083 34 V CB 0.441 32.338 31.823 0.123 0.000 0.911 34 V HN -0.038 nan 8.190 nan 0.000 0.433 35 R N 3.096 123.546 120.500 -0.083 0.000 2.127 35 R HA -0.180 4.162 4.340 0.003 0.000 0.238 35 R C 2.094 178.329 176.300 -0.108 0.000 1.134 35 R CA 2.236 58.274 56.100 -0.102 0.000 0.975 35 R CB -0.747 29.498 30.300 -0.091 0.000 0.865 35 R HN 0.847 nan 8.270 nan 0.000 0.447 36 E N -1.273 118.790 120.200 -0.228 0.000 2.338 36 E HA -0.216 4.136 4.350 0.003 0.000 0.197 36 E C 0.758 177.100 176.600 -0.429 0.000 1.007 36 E CA 1.165 57.342 56.400 -0.372 0.000 0.849 36 E CB -0.219 29.159 29.700 -0.538 0.000 0.774 36 E HN 0.611 nan 8.360 nan 0.000 0.506 37 Y N 0.302 120.598 120.300 -0.006 0.000 2.498 37 Y HA 0.390 4.941 4.550 0.002 0.000 0.259 37 Y C 0.805 176.707 175.900 0.003 0.000 1.086 37 Y CA -0.377 57.722 58.100 -0.001 0.000 1.287 37 Y CB 0.976 39.434 38.460 -0.004 0.000 1.146 37 Y HN -0.079 nan 8.280 nan 0.000 0.523 38 I N 1.149 121.783 120.570 0.106 0.000 2.512 38 I HA 0.142 4.314 4.170 0.003 0.000 0.287 38 I C -0.516 175.625 176.117 0.040 0.000 1.069 38 I CA -0.523 60.823 61.300 0.077 0.000 1.056 38 I CB 1.913 39.956 38.000 0.072 0.000 1.229 38 I HN 0.054 nan 8.210 nan 0.000 0.429 39 D N 2.701 123.131 120.400 0.050 0.000 2.369 39 D HA 0.044 4.685 4.640 0.003 0.000 0.211 39 D C 0.017 176.355 176.300 0.063 0.000 1.077 39 D CA 0.176 54.206 54.000 0.051 0.000 0.842 39 D CB 0.698 41.526 40.800 0.047 0.000 0.947 39 D HN 0.330 nan 8.370 nan 0.000 0.509 40 T N 0.601 115.191 114.554 0.061 0.000 2.847 40 T HA 0.461 4.812 4.350 0.003 0.000 0.291 40 T C -0.663 174.064 174.700 0.045 0.000 0.998 40 T CA -0.556 61.579 62.100 0.059 0.000 0.967 40 T CB 2.289 71.199 68.868 0.070 0.000 0.954 40 T HN -0.148 nan 8.240 nan 0.000 0.441 41 V N 3.641 123.583 119.914 0.047 0.000 2.495 41 V HA 0.494 4.616 4.120 0.003 0.000 0.298 41 V C 0.094 176.169 176.094 -0.032 0.000 1.031 41 V CA -1.000 61.323 62.300 0.037 0.000 0.871 41 V CB 1.917 33.817 31.823 0.128 0.000 0.988 41 V HN 0.713 nan 8.190 nan 0.000 0.432 42 K N 5.150 125.512 120.400 -0.063 0.000 2.234 42 K HA 0.610 4.931 4.320 0.003 0.000 0.277 42 K C -1.098 175.418 176.600 -0.141 0.000 1.038 42 K CA -0.377 55.834 56.287 -0.127 0.000 0.888 42 K CB 0.708 33.135 32.500 -0.121 0.000 1.091 42 K HN 0.624 nan 8.250 nan 0.000 0.467 43 I N 3.501 123.951 120.570 -0.201 0.000 2.404 43 I HA 0.376 4.547 4.170 0.003 0.000 0.293 43 I C 0.536 176.554 176.117 -0.164 0.000 0.992 43 I CA -0.714 60.459 61.300 -0.212 0.000 1.149 43 I CB 1.992 39.819 38.000 -0.289 0.000 1.315 43 I HN 0.772 nan 8.210 nan 0.000 0.446 44 G N 3.402 112.160 108.800 -0.069 0.000 3.175 44 G HA2 0.327 4.289 3.960 0.003 0.000 0.255 44 G HA3 0.327 4.289 3.960 0.003 0.000 0.255 44 G C 0.060 175.008 174.900 0.081 0.000 1.352 44 G CA -0.268 44.837 45.100 0.009 0.000 1.037 44 G HN 0.585 nan 8.290 nan 0.000 0.556 45 Y N 0.360 120.723 120.300 0.104 0.000 2.274 45 Y HA -0.052 4.499 4.550 0.002 0.000 0.290 45 Y C 0.049 175.918 175.900 -0.051 0.000 1.145 45 Y CA 1.053 59.119 58.100 -0.057 0.000 1.203 45 Y CB -0.538 37.841 38.460 -0.136 0.000 0.984 45 Y HN 0.316 nan 8.280 nan 0.000 0.533 46 P HA -0.224 nan 4.420 nan 0.000 0.216 46 P C 1.571 178.876 177.300 0.009 0.000 1.153 46 P CA 1.315 64.438 63.100 0.039 0.000 0.858 46 P CB 0.022 31.728 31.700 0.010 0.000 0.789 47 L N -1.030 120.187 121.223 -0.011 0.000 2.068 47 L HA -0.042 4.300 4.340 0.003 0.000 0.204 47 L C 2.189 179.057 176.870 -0.004 0.000 1.076 47 L CA 1.622 56.439 54.840 -0.037 0.000 0.753 47 L CB -1.138 40.856 42.059 -0.108 0.000 0.910 47 L HN -0.220 nan 8.230 nan 0.000 0.439 48 V N -0.056 119.880 119.914 0.037 0.000 2.343 48 V HA -0.282 3.840 4.120 0.003 0.000 0.247 48 V C 2.489 178.608 176.094 0.041 0.000 1.051 48 V CA 1.907 64.245 62.300 0.063 0.000 1.036 48 V CB -0.524 31.383 31.823 0.140 0.000 0.654 48 V HN 0.414 nan 8.190 nan 0.000 0.451 49 L N -0.639 120.607 121.223 0.039 0.000 2.376 49 L HA -0.054 4.288 4.340 0.003 0.000 0.219 49 L C 2.321 179.183 176.870 -0.015 0.000 1.133 49 L CA 0.940 55.771 54.840 -0.015 0.000 0.816 49 L CB -0.366 41.659 42.059 -0.057 0.000 0.933 49 L HN 0.295 nan 8.230 nan 0.000 0.449 50 S N -0.983 114.716 115.700 -0.002 0.000 2.456 50 S HA 0.020 4.492 4.470 0.003 0.000 0.224 50 S C 1.504 176.107 174.600 0.005 0.000 1.035 50 S CA 0.551 58.750 58.200 -0.003 0.000 0.940 50 S CB 0.273 63.471 63.200 -0.003 0.000 0.799 50 S HN 0.352 nan 8.310 nan 0.000 0.508 51 E N 0.191 120.397 120.200 0.011 0.000 2.572 51 E HA 0.339 4.690 4.350 0.003 0.000 0.220 51 E C 0.669 177.284 176.600 0.026 0.000 0.945 51 E CA 0.240 56.653 56.400 0.022 0.000 1.070 51 E CB 1.123 30.843 29.700 0.034 0.000 1.090 51 E HN 0.391 nan 8.360 nan 0.000 0.506 52 G N 1.864 110.677 108.800 0.022 0.000 2.675 52 G HA2 -0.208 3.753 3.960 0.003 0.000 0.686 52 G HA3 -0.208 3.753 3.960 0.003 0.000 0.686 52 G C 0.639 175.565 174.900 0.043 0.000 1.215 52 G CA -0.193 44.923 45.100 0.027 0.000 0.777 52 G HN -0.076 nan 8.290 nan 0.000 0.638 53 M N 0.420 120.051 119.600 0.052 0.000 2.346 53 M HA -0.060 4.422 4.480 0.003 0.000 0.263 53 M C 1.826 178.165 176.300 0.066 0.000 1.064 53 M CA 1.758 57.104 55.300 0.077 0.000 1.083 53 M CB -0.871 31.779 32.600 0.085 0.000 1.399 53 M HN 0.619 nan 8.290 nan 0.000 0.435 54 D N 0.277 120.710 120.400 0.055 0.000 2.309 54 D HA -0.093 4.549 4.640 0.003 0.000 0.212 54 D C 1.791 178.136 176.300 0.075 0.000 0.968 54 D CA 0.609 54.644 54.000 0.058 0.000 0.882 54 D CB -0.269 40.560 40.800 0.048 0.000 0.918 54 D HN 0.325 nan 8.370 nan 0.000 0.503 55 I N 0.405 121.018 120.570 0.071 0.000 2.493 55 I HA -0.176 3.996 4.170 0.003 0.000 0.254 55 I C 1.922 178.097 176.117 0.097 0.000 1.160 55 I CA 0.701 62.060 61.300 0.099 0.000 1.445 55 I CB 0.105 38.126 38.000 0.036 0.000 1.086 55 I HN -0.062 nan 8.210 nan 0.000 0.433 56 I N 0.179 120.774 120.570 0.042 0.000 2.163 56 I HA -0.278 3.893 4.170 0.003 0.000 0.240 56 I C 2.559 178.747 176.117 0.118 0.000 1.081 56 I CA 1.402 62.724 61.300 0.037 0.000 1.353 56 I CB -0.608 37.402 38.000 0.016 0.000 1.054 56 I HN 0.240 nan 8.210 nan 0.000 0.407 57 A N -0.029 122.851 122.820 0.099 0.000 1.969 57 A HA -0.229 4.093 4.320 0.003 0.000 0.218 57 A C 2.280 179.925 177.584 0.102 0.000 1.169 57 A CA 1.611 53.702 52.037 0.090 0.000 0.635 57 A CB -0.573 18.465 19.000 0.064 0.000 0.810 57 A HN 0.497 nan 8.150 nan 0.000 0.445 58 E N -1.142 119.136 120.200 0.130 0.000 2.051 58 E HA -0.197 4.154 4.350 0.003 0.000 0.192 58 E C 1.614 178.278 176.600 0.107 0.000 0.991 58 E CA 1.288 57.751 56.400 0.104 0.000 0.799 58 E CB -0.241 29.539 29.700 0.132 0.000 0.748 58 E HN 0.539 nan 8.360 nan 0.000 0.449 59 F N 0.977 120.944 119.950 0.028 0.000 2.102 59 F HA -0.072 4.456 4.527 0.002 0.000 0.298 59 F C 2.675 178.538 175.800 0.107 0.000 1.105 59 F CA 1.443 59.527 58.000 0.140 0.000 1.239 59 F CB -0.395 38.742 39.000 0.229 0.000 0.991 59 F HN -0.044 nan 8.300 nan 0.000 0.474 60 R N 0.273 120.935 120.500 0.270 0.000 2.105 60 R HA -0.180 4.161 4.340 0.003 0.000 0.239 60 R C 2.450 178.790 176.300 0.068 0.000 1.135 60 R CA 1.411 57.610 56.100 0.164 0.000 0.967 60 R CB -0.167 30.204 30.300 0.120 0.000 0.861 60 R HN 0.056 nan 8.270 nan 0.000 0.442 61 K N 0.574 120.980 120.400 0.010 0.000 2.007 61 K HA -0.147 4.175 4.320 0.003 0.000 0.206 61 K C 2.062 178.576 176.600 -0.144 0.000 1.047 61 K CA 1.324 57.581 56.287 -0.049 0.000 0.937 61 K CB -0.176 32.296 32.500 -0.048 0.000 0.718 61 K HN 0.091 nan 8.250 nan 0.000 0.438 62 R N -0.752 119.561 120.500 -0.310 0.000 2.081 62 R HA -0.079 4.262 4.340 0.003 0.000 0.235 62 R C 1.810 177.747 176.300 -0.606 0.000 1.131 62 R CA 1.664 57.408 56.100 -0.594 0.000 0.960 62 R CB -0.100 29.578 30.300 -1.037 0.000 0.856 62 R HN 0.171 nan 8.270 nan 0.000 0.436 63 F N -1.108 118.790 119.950 -0.086 0.000 2.720 63 F HA 0.333 4.861 4.527 0.003 0.000 0.301 63 F C 1.331 177.116 175.800 -0.026 0.000 1.103 63 F CA 0.113 58.069 58.000 -0.073 0.000 1.291 63 F CB 0.841 39.780 39.000 -0.102 0.000 1.086 63 F HN 0.202 nan 8.300 nan 0.000 0.592 64 G N 1.748 110.611 108.800 0.106 0.000 2.341 64 G HA2 -0.332 3.629 3.960 0.003 0.000 0.292 64 G HA3 -0.332 3.629 3.960 0.003 0.000 0.292 64 G C 0.178 175.140 174.900 0.103 0.000 1.021 64 G CA 0.216 45.362 45.100 0.078 0.000 0.905 64 G HN 0.528 nan 8.290 nan 0.000 0.508 65 C N -1.490 117.901 119.300 0.151 0.000 2.349 65 C HA 0.945 5.406 4.460 0.003 0.000 0.361 65 C C 0.782 175.839 174.990 0.112 0.000 1.189 65 C CA -2.055 57.043 59.018 0.133 0.000 2.155 65 C CB 1.591 29.431 27.740 0.167 0.000 2.336 65 C HN 0.507 nan 8.230 nan 0.000 0.540 66 R N 1.133 121.683 120.500 0.084 0.000 2.459 66 R HA 0.570 4.911 4.340 0.003 0.000 0.281 66 R C -0.548 175.791 176.300 0.066 0.000 1.050 66 R CA -0.386 55.755 56.100 0.068 0.000 1.055 66 R CB 0.819 31.151 30.300 0.054 0.000 1.045 66 R HN 0.683 nan 8.270 nan 0.000 0.495 67 I N 4.350 124.948 120.570 0.047 0.000 2.418 67 I HA 0.367 4.539 4.170 0.003 0.000 0.287 67 I C 0.276 176.362 176.117 -0.052 0.000 1.008 67 I CA -0.723 60.580 61.300 0.004 0.000 1.104 67 I CB 1.531 39.538 38.000 0.010 0.000 1.264 67 I HN 0.413 nan 8.210 nan 0.000 0.438 68 I N 5.087 125.584 120.570 -0.121 0.000 2.321 68 I HA 0.388 4.560 4.170 0.003 0.000 0.291 68 I C 0.640 176.569 176.117 -0.314 0.000 0.998 68 I CA -0.584 60.589 61.300 -0.212 0.000 1.227 68 I CB 1.714 39.522 38.000 -0.321 0.000 1.368 68 I HN 0.623 nan 8.210 nan 0.000 0.466 69 A N 4.748 127.304 122.820 -0.441 0.000 2.343 69 A HA 0.178 4.500 4.320 0.003 0.000 0.305 69 A C -0.135 176.972 177.584 -0.796 0.000 1.308 69 A CA -0.343 51.174 52.037 -0.866 0.000 0.949 69 A CB -0.073 18.112 19.000 -1.359 0.000 1.148 69 A HN 0.681 nan 8.150 nan 0.000 0.545 70 D N 2.964 123.040 120.400 -0.541 0.000 2.517 70 D HA 0.216 4.858 4.640 0.003 0.000 0.220 70 D C -0.049 176.173 176.300 -0.129 0.000 1.158 70 D CA 0.003 53.829 54.000 -0.290 0.000 0.992 70 D CB -0.527 40.166 40.800 -0.177 0.000 1.058 70 D HN 0.532 nan 8.370 nan 0.000 0.516 71 F N 1.422 121.152 119.950 -0.366 0.000 2.653 71 F HA 0.225 4.753 4.527 0.002 0.000 0.304 71 F C 1.652 177.419 175.800 -0.056 0.000 1.092 71 F CA -0.582 57.129 58.000 -0.482 0.000 1.279 71 F CB 0.473 39.191 39.000 -0.472 0.000 1.044 71 F HN 0.401 nan 8.300 nan 0.000 0.564 72 A N 1.210 124.089 122.820 0.098 0.000 2.596 72 A HA -0.215 4.106 4.320 0.003 0.000 0.300 72 A C 0.261 177.996 177.584 0.252 0.000 1.495 72 A CA 0.139 52.223 52.037 0.078 0.000 0.769 72 A CB -2.640 16.442 19.000 0.135 0.000 1.047 72 A HN 0.118 nan 8.150 nan 0.000 0.436 73 V N -1.009 119.024 119.914 0.197 0.000 2.540 73 V HA 0.317 4.439 4.120 0.003 0.000 0.297 73 V C 1.099 177.332 176.094 0.233 0.000 1.024 73 V CA 1.298 63.726 62.300 0.213 0.000 1.105 73 V CB 0.910 32.825 31.823 0.153 0.000 0.938 73 V HN 1.698 nan 8.190 nan 0.000 0.482 74 A N 3.865 126.803 122.820 0.196 0.000 3.339 74 A HA 0.422 4.743 4.320 0.003 0.000 0.219 74 A C -0.240 177.401 177.584 0.095 0.000 0.974 74 A CA -0.431 51.704 52.037 0.164 0.000 1.050 74 A CB 0.040 19.130 19.000 0.151 0.000 1.271 74 A HN 0.731 nan 8.150 nan 0.000 0.565 75 D N -0.010 120.441 120.400 0.085 0.000 2.689 75 D HA 0.534 5.176 4.640 0.003 0.000 0.255 75 D C 0.380 176.709 176.300 0.049 0.000 1.113 75 D CA -0.347 53.685 54.000 0.054 0.000 1.115 75 D CB 1.653 42.479 40.800 0.043 0.000 1.334 75 D HN 0.473 nan 8.370 nan 0.000 0.621 76 I N -1.822 118.769 120.570 0.034 0.000 3.004 76 I HA 0.228 4.399 4.170 0.003 0.000 0.287 76 I C -1.831 174.306 176.117 0.033 0.000 1.144 76 I CA -1.342 59.975 61.300 0.029 0.000 1.353 76 I CB 0.456 38.468 38.000 0.019 0.000 1.417 76 I HN 0.103 nan 8.210 nan 0.000 0.602 77 P HA -0.168 nan 4.420 nan 0.000 0.215 77 P C 1.113 178.433 177.300 0.034 0.000 1.157 77 P CA 1.663 64.784 63.100 0.034 0.000 0.874 77 P CB 0.119 31.836 31.700 0.028 0.000 0.790 78 E N -1.498 118.718 120.200 0.027 0.000 2.106 78 E HA -0.107 4.245 4.350 0.003 0.000 0.192 78 E C 1.957 178.573 176.600 0.026 0.000 0.984 78 E CA 1.476 57.891 56.400 0.025 0.000 0.806 78 E CB -1.080 28.631 29.700 0.018 0.000 0.750 78 E HN 0.217 nan 8.360 nan 0.000 0.458 79 T N 0.588 115.157 114.554 0.025 0.000 2.896 79 T HA -0.044 4.307 4.350 0.003 0.000 0.263 79 T C 1.452 176.173 174.700 0.035 0.000 1.050 79 T CA 0.897 63.012 62.100 0.025 0.000 1.140 79 T CB -0.195 68.684 68.868 0.019 0.000 0.877 79 T HN 0.069 nan 8.240 nan 0.000 0.457 80 N N 1.380 120.106 118.700 0.044 0.000 2.104 80 N HA -0.112 4.630 4.740 0.003 0.000 0.190 80 N C 1.801 177.341 175.510 0.049 0.000 1.024 80 N CA 1.123 54.206 53.050 0.055 0.000 0.853 80 N CB -0.339 38.185 38.487 0.063 0.000 1.008 80 N HN 0.598 nan 8.380 nan 0.000 0.424 81 E N 0.962 121.190 120.200 0.048 0.000 2.085 81 E HA -0.186 4.165 4.350 0.003 0.000 0.194 81 E C 1.445 178.073 176.600 0.047 0.000 0.994 81 E CA 1.168 57.600 56.400 0.054 0.000 0.801 81 E CB 0.087 29.817 29.700 0.050 0.000 0.743 81 E HN 0.297 nan 8.360 nan 0.000 0.453 82 K N 0.131 120.553 120.400 0.037 0.000 2.057 82 K HA -0.085 4.236 4.320 0.003 0.000 0.206 82 K C 2.245 178.861 176.600 0.027 0.000 1.050 82 K CA 1.362 57.667 56.287 0.031 0.000 0.935 82 K CB -0.092 32.422 32.500 0.024 0.000 0.715 82 K HN 0.229 nan 8.250 nan 0.000 0.439 83 I N 0.771 121.359 120.570 0.031 0.000 2.179 83 I HA -0.355 3.817 4.170 0.003 0.000 0.242 83 I C 2.400 178.511 176.117 -0.010 0.000 1.088 83 I CA 0.960 62.286 61.300 0.043 0.000 1.357 83 I CB -0.373 37.675 38.000 0.080 0.000 1.051 83 I HN 0.252 nan 8.210 nan 0.000 0.409 84 C N 0.207 119.472 119.300 -0.058 0.000 2.432 84 C HA -0.169 4.293 4.460 0.003 0.000 0.277 84 C C 2.956 177.816 174.990 -0.217 0.000 1.249 84 C CA 0.858 59.724 59.018 -0.252 0.000 1.725 84 C CB -1.211 26.480 27.740 -0.082 0.000 2.028 84 C HN 0.448 nan 8.230 nan 0.000 0.477 85 R N 0.994 121.498 120.500 0.007 0.000 2.091 85 R HA -0.142 4.199 4.340 0.003 0.000 0.238 85 R C 2.251 178.584 176.300 0.056 0.000 1.136 85 R CA 1.793 57.945 56.100 0.087 0.000 0.959 85 R CB -0.407 29.945 30.300 0.086 0.000 0.856 85 R HN 0.506 nan 8.270 nan 0.000 0.437 86 A N -0.453 122.382 122.820 0.025 0.000 1.933 86 A HA -0.125 4.197 4.320 0.003 0.000 0.218 86 A C 2.117 179.724 177.584 0.038 0.000 1.175 86 A CA 1.965 54.026 52.037 0.041 0.000 0.628 86 A CB -0.671 18.356 19.000 0.045 0.000 0.814 86 A HN 0.435 nan 8.150 nan 0.000 0.444 87 T N -0.516 114.013 114.554 -0.042 0.000 2.812 87 T HA -0.035 4.317 4.350 0.003 0.000 0.264 87 T C 1.463 176.104 174.700 -0.097 0.000 1.042 87 T CA 1.426 63.469 62.100 -0.095 0.000 1.140 87 T CB -0.377 68.328 68.868 -0.272 0.000 0.870 87 T HN 0.404 nan 8.240 nan 0.000 0.445 88 F N 1.690 121.661 119.950 0.035 0.000 2.259 88 F HA 0.166 4.694 4.527 0.001 0.000 0.298 88 F C 2.262 178.077 175.800 0.024 0.000 1.088 88 F CA 0.220 58.230 58.000 0.017 0.000 1.358 88 F CB -0.587 38.422 39.000 0.016 0.000 1.040 88 F HN 0.079 nan 8.300 nan 0.000 0.505 89 K N 0.793 121.310 120.400 0.195 0.000 2.152 89 K HA -0.120 4.201 4.320 0.003 0.000 0.206 89 K C 1.999 178.658 176.600 0.100 0.000 1.048 89 K CA 1.211 57.572 56.287 0.124 0.000 0.933 89 K CB -0.237 32.319 32.500 0.092 0.000 0.721 89 K HN 0.187 nan 8.250 nan 0.000 0.447 90 A N -0.030 122.847 122.820 0.096 0.000 2.206 90 A HA 0.162 4.483 4.320 0.003 0.000 0.211 90 A C 1.374 179.007 177.584 0.082 0.000 1.158 90 A CA 0.953 53.039 52.037 0.081 0.000 0.761 90 A CB -0.357 18.693 19.000 0.083 0.000 0.801 90 A HN 0.602 nan 8.150 nan 0.000 0.473 91 G N -2.388 106.475 108.800 0.105 0.000 2.163 91 G HA2 0.157 4.118 3.960 0.003 0.000 0.213 91 G HA3 0.157 4.118 3.960 0.003 0.000 0.213 91 G C 0.386 175.349 174.900 0.106 0.000 0.991 91 G CA 0.111 45.270 45.100 0.098 0.000 0.653 91 G HN 1.515 nan 8.290 nan 0.000 0.518 92 A N 0.267 123.160 122.820 0.122 0.000 2.498 92 A HA 0.518 4.840 4.320 0.003 0.000 0.239 92 A C 1.205 178.908 177.584 0.199 0.000 1.068 92 A CA 0.865 52.963 52.037 0.102 0.000 0.766 92 A CB 0.292 19.280 19.000 -0.020 0.000 1.003 92 A HN 0.244 nan 8.150 nan 0.000 0.497 93 D N 0.552 121.022 120.400 0.117 0.000 2.249 93 D HA 0.245 4.887 4.640 0.003 0.000 0.205 93 D C 0.718 177.112 176.300 0.156 0.000 0.962 93 D CA 1.751 55.809 54.000 0.097 0.000 0.860 93 D CB 0.258 41.095 40.800 0.063 0.000 0.955 93 D HN 0.705 nan 8.370 nan 0.000 0.505 94 A N 0.110 123.070 122.820 0.233 0.000 2.609 94 A HA 0.665 4.987 4.320 0.003 0.000 0.291 94 A C -1.571 176.139 177.584 0.211 0.000 1.096 94 A CA -0.593 51.647 52.037 0.337 0.000 0.684 94 A CB 1.902 21.135 19.000 0.388 0.000 1.282 94 A HN 0.074 nan 8.150 nan 0.000 0.412 95 I N 0.635 121.338 120.570 0.221 0.000 2.647 95 I HA 0.571 4.743 4.170 0.003 0.000 0.295 95 I C -1.377 174.760 176.117 0.034 0.000 1.078 95 I CA -1.159 60.106 61.300 -0.059 0.000 1.048 95 I CB 1.613 39.485 38.000 -0.214 0.000 1.239 95 I HN 0.623 nan 8.210 nan 0.000 0.421 96 I N 7.157 127.678 120.570 -0.080 0.000 2.342 96 I HA 0.361 4.533 4.170 0.003 0.000 0.291 96 I C -0.760 175.354 176.117 -0.005 0.000 1.010 96 I CA -0.590 60.700 61.300 -0.017 0.000 1.308 96 I CB 1.512 39.449 38.000 -0.106 0.000 1.400 96 I HN 0.187 nan 8.210 nan 0.000 0.488 97 V N 5.608 125.540 119.914 0.031 0.000 2.588 97 V HA 0.312 4.433 4.120 0.003 0.000 0.304 97 V C 0.004 176.135 176.094 0.063 0.000 1.042 97 V CA -0.843 61.495 62.300 0.063 0.000 0.877 97 V CB 1.745 33.618 31.823 0.084 0.000 0.996 97 V HN 0.565 nan 8.190 nan 0.000 0.425 98 H N 2.497 121.634 119.070 0.111 0.000 2.732 98 H HA 0.173 4.730 4.556 0.002 0.000 0.351 98 H C 1.116 176.526 175.328 0.137 0.000 1.090 98 H CA 0.992 57.120 56.048 0.133 0.000 1.431 98 H CB 1.858 31.706 29.762 0.144 0.000 1.447 98 H HN 0.848 nan 8.280 nan 0.000 0.582 99 G N 2.591 111.587 108.800 0.327 0.000 2.744 99 G HA2 -0.164 3.798 3.960 0.003 0.000 0.211 99 G HA3 -0.164 3.798 3.960 0.003 0.000 0.211 99 G C 1.450 176.488 174.900 0.229 0.000 1.146 99 G CA -0.248 44.990 45.100 0.231 0.000 0.787 99 G HN 0.567 nan 8.290 nan 0.000 0.534 100 F N 2.152 122.183 119.950 0.136 0.000 2.202 100 F HA 0.003 4.531 4.527 0.002 0.000 0.301 100 F C -0.076 175.741 175.800 0.029 0.000 1.082 100 F CA 1.043 59.078 58.000 0.060 0.000 1.313 100 F CB -0.194 38.809 39.000 0.005 0.000 1.024 100 F HN 0.135 nan 8.300 nan 0.000 0.495 101 P HA 0.120 nan 4.420 nan 0.000 0.226 101 P C 0.189 177.497 177.300 0.013 0.000 1.153 101 P CA 1.401 64.549 63.100 0.080 0.000 0.777 101 P CB -0.034 31.726 31.700 0.099 0.000 0.794 102 G N -1.508 107.298 108.800 0.010 0.000 2.498 102 G HA2 0.058 4.019 3.960 0.003 0.000 0.651 102 G HA3 0.058 4.019 3.960 0.003 0.000 0.651 102 G C 0.725 175.635 174.900 0.017 0.000 1.284 102 G CA -0.377 44.715 45.100 -0.014 0.000 0.950 102 G HN 0.110 nan 8.290 nan 0.000 0.511 103 A N -0.576 122.249 122.820 0.009 0.000 1.968 103 A HA 0.144 4.465 4.320 0.003 0.000 0.217 103 A C 2.108 179.706 177.584 0.024 0.000 1.169 103 A CA 2.480 54.530 52.037 0.020 0.000 0.638 103 A CB -0.570 18.438 19.000 0.015 0.000 0.812 103 A HN 1.300 nan 8.150 nan 0.000 0.446 104 D N -0.074 120.338 120.400 0.019 0.000 2.144 104 D HA -0.098 4.544 4.640 0.003 0.000 0.200 104 D C 1.809 178.128 176.300 0.032 0.000 0.978 104 D CA 1.650 55.664 54.000 0.022 0.000 0.833 104 D CB -0.927 39.883 40.800 0.016 0.000 0.961 104 D HN 0.279 nan 8.370 nan 0.000 0.470 105 S N -0.260 115.463 115.700 0.038 0.000 2.383 105 S HA -0.065 4.407 4.470 0.003 0.000 0.227 105 S C 2.214 176.850 174.600 0.061 0.000 1.026 105 S CA 0.810 59.041 58.200 0.052 0.000 0.981 105 S CB -0.202 63.035 63.200 0.062 0.000 0.818 105 S HN 0.196 nan 8.310 nan 0.000 0.472 106 V N 1.816 121.765 119.914 0.059 0.000 2.379 106 V HA -0.089 4.032 4.120 0.003 0.000 0.245 106 V C 2.474 178.596 176.094 0.048 0.000 1.044 106 V CA 1.661 63.996 62.300 0.058 0.000 1.036 106 V CB -0.580 31.274 31.823 0.053 0.000 0.664 106 V HN 0.275 nan 8.190 nan 0.000 0.453 107 R N 1.389 121.913 120.500 0.040 0.000 2.105 107 R HA -0.106 4.236 4.340 0.003 0.000 0.239 107 R C 2.110 178.436 176.300 0.043 0.000 1.135 107 R CA 1.883 58.004 56.100 0.035 0.000 0.967 107 R CB -1.002 29.315 30.300 0.028 0.000 0.861 107 R HN 0.441 nan 8.270 nan 0.000 0.442 108 A N -0.332 122.516 122.820 0.047 0.000 1.908 108 A HA -0.196 4.126 4.320 0.003 0.000 0.218 108 A C 2.520 180.147 177.584 0.071 0.000 1.181 108 A CA 1.744 53.813 52.037 0.053 0.000 0.627 108 A CB -1.090 17.941 19.000 0.050 0.000 0.818 108 A HN 0.558 nan 8.150 nan 0.000 0.445 109 C N -0.870 118.477 119.300 0.079 0.000 2.446 109 C HA 0.018 4.480 4.460 0.003 0.000 0.277 109 C C 2.610 177.677 174.990 0.127 0.000 1.275 109 C CA 0.816 59.900 59.018 0.109 0.000 1.727 109 C CB -1.534 26.267 27.740 0.100 0.000 2.010 109 C HN 0.623 nan 8.230 nan 0.000 0.486 110 L N 1.410 122.681 121.223 0.080 0.000 2.079 110 L HA -0.168 4.173 4.340 0.003 0.000 0.210 110 L C 2.360 179.261 176.870 0.052 0.000 1.081 110 L CA 1.360 56.233 54.840 0.055 0.000 0.752 110 L CB -0.772 41.302 42.059 0.024 0.000 0.896 110 L HN 0.406 nan 8.230 nan 0.000 0.433 111 N N -0.202 118.531 118.700 0.054 0.000 2.120 111 N HA -0.143 4.598 4.740 0.003 0.000 0.188 111 N C 1.881 177.429 175.510 0.063 0.000 1.024 111 N CA 1.314 54.392 53.050 0.046 0.000 0.852 111 N CB -0.509 38.004 38.487 0.043 0.000 1.003 111 N HN 0.125 nan 8.380 nan 0.000 0.424 112 V N 1.465 121.445 119.914 0.110 0.000 2.358 112 V HA -0.142 3.980 4.120 0.003 0.000 0.246 112 V C 2.419 178.599 176.094 0.145 0.000 1.047 112 V CA 1.654 64.049 62.300 0.160 0.000 1.035 112 V CB -1.017 30.945 31.823 0.232 0.000 0.658 112 V HN 0.281 nan 8.190 nan 0.000 0.452 113 A N -0.314 122.593 122.820 0.146 0.000 1.940 113 A HA -0.288 4.034 4.320 0.003 0.000 0.219 113 A C 2.298 179.796 177.584 -0.143 0.000 1.176 113 A CA 2.079 54.054 52.037 -0.103 0.000 0.631 113 A CB -0.497 18.496 19.000 -0.012 0.000 0.814 113 A HN 0.631 nan 8.150 nan 0.000 0.446 114 E N -0.442 119.727 120.200 -0.052 0.000 2.072 114 E HA -0.234 4.117 4.350 0.003 0.000 0.191 114 E C 2.026 178.596 176.600 -0.051 0.000 0.985 114 E CA 1.234 57.602 56.400 -0.052 0.000 0.801 114 E CB -0.161 29.526 29.700 -0.023 0.000 0.750 114 E HN 0.755 nan 8.360 nan 0.000 0.452 115 E N -0.365 119.820 120.200 -0.025 0.000 2.153 115 E HA -0.163 4.189 4.350 0.003 0.000 0.194 115 E C 1.573 178.150 176.600 -0.037 0.000 0.988 115 E CA 1.098 57.489 56.400 -0.013 0.000 0.811 115 E CB 0.104 29.817 29.700 0.021 0.000 0.746 115 E HN 0.332 nan 8.360 nan 0.000 0.466 116 M N -1.240 118.309 119.600 -0.086 0.000 2.333 116 M HA 0.218 4.700 4.480 0.003 0.000 0.257 116 M C 0.814 176.993 176.300 -0.201 0.000 1.078 116 M CA 0.501 55.728 55.300 -0.122 0.000 1.005 116 M CB 1.573 34.110 32.600 -0.104 0.000 1.444 116 M HN 0.217 nan 8.290 nan 0.000 0.496 117 G N 2.183 110.867 108.800 -0.195 0.000 2.198 117 G HA2 -0.204 3.758 3.960 0.003 0.000 0.257 117 G HA3 -0.204 3.758 3.960 0.003 0.000 0.257 117 G C -0.059 174.687 174.900 -0.257 0.000 1.042 117 G CA 0.018 45.011 45.100 -0.177 0.000 0.791 117 G HN 0.353 nan 8.290 nan 0.000 0.502 118 R N -0.499 119.749 120.500 -0.420 0.000 3.084 118 R HA 0.762 5.104 4.340 0.003 0.000 0.234 118 R C -0.022 176.088 176.300 -0.316 0.000 1.433 118 R CA -0.737 55.056 56.100 -0.512 0.000 1.053 118 R CB 0.654 30.200 30.300 -1.256 0.000 1.449 118 R HN 0.422 nan 8.270 nan 0.000 0.505 119 E N 0.282 120.385 120.200 -0.161 0.000 2.288 119 E HA 0.454 4.805 4.350 0.003 0.000 0.268 119 E C -0.976 175.720 176.600 0.159 0.000 0.885 119 E CA -0.957 55.435 56.400 -0.013 0.000 0.767 119 E CB 2.876 32.580 29.700 0.006 0.000 1.220 119 E HN 0.039 nan 8.360 nan 0.000 0.427 120 V N 2.725 122.685 119.914 0.076 0.000 2.435 120 V HA 0.350 4.471 4.120 0.003 0.000 0.290 120 V C -0.914 175.176 176.094 -0.007 0.000 1.030 120 V CA -0.575 61.799 62.300 0.124 0.000 0.881 120 V CB 0.660 32.522 31.823 0.064 0.000 0.983 120 V HN 0.499 nan 8.190 nan 0.000 0.445 121 F N 4.621 124.556 119.950 -0.026 0.000 2.415 121 F HA 0.547 5.075 4.527 0.002 0.000 0.348 121 F C -0.069 175.670 175.800 -0.102 0.000 1.119 121 F CA -0.658 57.300 58.000 -0.070 0.000 1.069 121 F CB 1.643 40.630 39.000 -0.021 0.000 1.124 121 F HN 0.282 nan 8.300 nan 0.000 0.472 122 L N 5.558 126.736 121.223 -0.075 0.000 2.257 122 L HA 0.465 4.806 4.340 0.003 0.000 0.290 122 L C -0.908 176.011 176.870 0.082 0.000 1.044 122 L CA -0.626 54.194 54.840 -0.034 0.000 0.810 122 L CB 0.686 42.650 42.059 -0.159 0.000 1.193 122 L HN 0.517 nan 8.230 nan 0.000 0.425 123 L N 5.019 126.285 121.223 0.071 0.000 2.313 123 L HA 0.376 4.717 4.340 0.003 0.000 0.282 123 L C 1.051 178.016 176.870 0.159 0.000 1.092 123 L CA 0.995 55.874 54.840 0.064 0.000 0.831 123 L CB 0.974 42.949 42.059 -0.139 0.000 1.159 123 L HN 0.922 nan 8.230 nan 0.000 0.442 124 T N 0.724 115.387 114.554 0.182 0.000 3.087 124 T HA 0.244 4.596 4.350 0.003 0.000 0.237 124 T C 0.435 175.247 174.700 0.186 0.000 0.990 124 T CA 0.027 62.250 62.100 0.204 0.000 1.160 124 T CB -0.044 68.942 68.868 0.196 0.000 0.923 124 T HN 0.556 nan 8.240 nan 0.000 0.442 125 E N 0.154 120.439 120.200 0.142 0.000 2.275 125 E HA 0.538 4.890 4.350 0.003 0.000 0.270 125 E C -1.128 175.540 176.600 0.113 0.000 0.882 125 E CA -0.718 55.752 56.400 0.117 0.000 0.758 125 E CB 1.940 31.680 29.700 0.065 0.000 1.195 125 E HN 0.290 nan 8.360 nan 0.000 0.419 126 M N 1.666 121.346 119.600 0.133 0.000 2.283 126 M HA 0.157 4.638 4.480 0.003 0.000 0.314 126 M C 1.253 177.625 176.300 0.120 0.000 1.153 126 M CA -0.109 55.299 55.300 0.179 0.000 1.084 126 M CB 1.297 34.109 32.600 0.352 0.000 1.468 126 M HN 0.679 nan 8.290 nan 0.000 0.474 127 S N -1.243 114.564 115.700 0.178 0.000 2.503 127 S HA 0.015 4.486 4.470 0.003 0.000 0.217 127 S C 0.586 175.241 174.600 0.092 0.000 0.999 127 S CA -0.189 58.072 58.200 0.102 0.000 0.914 127 S CB -0.406 62.847 63.200 0.089 0.000 0.782 127 S HN 0.771 nan 8.310 nan 0.000 0.520 128 H N 0.925 120.002 119.070 0.013 0.000 2.508 128 H HA 0.445 5.002 4.556 0.003 0.000 0.358 128 H C -2.363 172.962 175.328 -0.005 0.000 1.212 128 H CA -1.904 54.147 56.048 0.006 0.000 1.356 128 H CB -0.443 29.326 29.762 0.013 0.000 1.525 128 H HN -0.096 nan 8.280 nan 0.000 0.578 129 P HA -0.090 nan 4.420 nan 0.000 0.215 129 P C 1.694 178.835 177.300 -0.264 0.000 1.153 129 P CA 2.274 65.284 63.100 -0.149 0.000 0.853 129 P CB -0.379 31.293 31.700 -0.047 0.000 0.788 130 G N -0.141 108.485 108.800 -0.289 0.000 2.498 130 G HA2 -0.182 3.780 3.960 0.003 0.000 0.219 130 G HA3 -0.182 3.780 3.960 0.003 0.000 0.219 130 G C 1.553 176.235 174.900 -0.364 0.000 1.119 130 G CA 0.652 45.620 45.100 -0.221 0.000 0.766 130 G HN 0.332 nan 8.290 nan 0.000 0.552 131 A N 0.807 123.196 122.820 -0.717 0.000 2.076 131 A HA -0.025 4.297 4.320 0.003 0.000 0.220 131 A C 2.064 179.514 177.584 -0.224 0.000 1.160 131 A CA 1.625 53.428 52.037 -0.389 0.000 0.653 131 A CB -0.262 18.527 19.000 -0.351 0.000 0.801 131 A HN 0.485 nan 8.150 nan 0.000 0.455 132 E N -0.754 119.304 120.200 -0.237 0.000 2.268 132 E HA -0.113 4.238 4.350 0.003 0.000 0.195 132 E C 1.888 178.348 176.600 -0.234 0.000 0.995 132 E CA 0.919 57.210 56.400 -0.181 0.000 0.836 132 E CB -0.210 29.396 29.700 -0.157 0.000 0.763 132 E HN 0.709 nan 8.360 nan 0.000 0.491 133 M N -0.822 118.564 119.600 -0.357 0.000 2.099 133 M HA -0.085 4.397 4.480 0.003 0.000 0.262 133 M C 1.194 176.978 176.300 -0.861 0.000 1.067 133 M CA 1.774 56.656 55.300 -0.696 0.000 1.124 133 M CB 0.050 32.066 32.600 -0.974 0.000 1.353 133 M HN 0.120 nan 8.290 nan 0.000 0.410 134 F N -2.026 117.894 119.950 -0.050 0.000 2.658 134 F HA 0.247 4.776 4.527 0.003 0.000 0.293 134 F C 1.826 177.645 175.800 0.033 0.000 0.986 134 F CA -0.284 57.711 58.000 -0.008 0.000 1.182 134 F CB 0.090 39.039 39.000 -0.085 0.000 0.965 134 F HN -0.128 nan 8.300 nan 0.000 0.659 135 I N 0.504 121.111 120.570 0.061 0.000 2.333 135 I HA -0.221 3.951 4.170 0.003 0.000 0.246 135 I C 2.541 178.754 176.117 0.161 0.000 1.106 135 I CA 1.265 62.625 61.300 0.100 0.000 1.411 135 I CB -0.342 37.664 38.000 0.010 0.000 1.082 135 I HN 0.210 nan 8.210 nan 0.000 0.420 136 Q N 1.174 121.010 119.800 0.060 0.000 2.112 136 Q HA -0.210 4.131 4.340 0.003 0.000 0.206 136 Q C 2.162 178.204 176.000 0.070 0.000 0.987 136 Q CA 2.060 57.888 55.803 0.042 0.000 0.858 136 Q CB -0.336 28.390 28.738 -0.019 0.000 0.905 136 Q HN 0.558 nan 8.270 nan 0.000 0.420 137 G N -0.598 108.255 108.800 0.088 0.000 2.509 137 G HA2 -0.082 3.880 3.960 0.003 0.000 0.218 137 G HA3 -0.082 3.880 3.960 0.003 0.000 0.218 137 G C 1.120 176.089 174.900 0.114 0.000 1.124 137 G CA 0.661 45.814 45.100 0.089 0.000 0.776 137 G HN 0.461 nan 8.290 nan 0.000 0.547 138 A N -0.024 122.906 122.820 0.183 0.000 2.303 138 A HA 0.706 5.027 4.320 0.003 0.000 0.217 138 A C 2.400 180.066 177.584 0.137 0.000 1.205 138 A CA 1.155 53.285 52.037 0.156 0.000 0.875 138 A CB -0.022 19.104 19.000 0.209 0.000 0.910 138 A HN 0.439 nan 8.150 nan 0.000 0.501 139 A N 0.649 123.553 122.820 0.141 0.000 1.930 139 A HA -0.127 4.194 4.320 0.003 0.000 0.217 139 A C 1.642 179.274 177.584 0.080 0.000 1.175 139 A CA 1.832 53.946 52.037 0.128 0.000 0.627 139 A CB -0.414 18.648 19.000 0.105 0.000 0.815 139 A HN 0.378 nan 8.150 nan 0.000 0.443 140 D N -0.022 120.407 120.400 0.047 0.000 2.117 140 D HA -0.130 4.512 4.640 0.003 0.000 0.197 140 D C 1.917 178.233 176.300 0.027 0.000 0.987 140 D CA 1.588 55.601 54.000 0.020 0.000 0.829 140 D CB -0.371 40.431 40.800 0.004 0.000 0.961 140 D HN 0.667 nan 8.370 nan 0.000 0.460 141 E N 0.007 120.227 120.200 0.033 0.000 2.106 141 E HA -0.069 4.282 4.350 0.003 0.000 0.192 141 E C 2.277 178.902 176.600 0.042 0.000 0.984 141 E CA 0.339 56.755 56.400 0.026 0.000 0.806 141 E CB 0.012 29.718 29.700 0.011 0.000 0.750 141 E HN 0.299 nan 8.360 nan 0.000 0.458 142 I N 1.227 121.838 120.570 0.068 0.000 2.226 142 I HA -0.284 3.887 4.170 0.003 0.000 0.245 142 I C 2.522 178.718 176.117 0.131 0.000 1.100 142 I CA 0.993 62.354 61.300 0.101 0.000 1.374 142 I CB -0.283 37.810 38.000 0.155 0.000 1.057 142 I HN 0.103 nan 8.210 nan 0.000 0.413 143 A N 0.770 123.661 122.820 0.119 0.000 1.902 143 A HA -0.267 4.054 4.320 0.003 0.000 0.217 143 A C 2.326 179.964 177.584 0.090 0.000 1.181 143 A CA 2.031 54.138 52.037 0.118 0.000 0.623 143 A CB -0.544 18.454 19.000 -0.003 0.000 0.818 143 A HN 0.315 nan 8.150 nan 0.000 0.443 144 R N -0.234 120.294 120.500 0.047 0.000 2.096 144 R HA -0.068 4.273 4.340 0.003 0.000 0.235 144 R C 2.120 178.456 176.300 0.061 0.000 1.127 144 R CA 2.058 58.180 56.100 0.036 0.000 0.968 144 R CB -0.685 29.625 30.300 0.018 0.000 0.861 144 R HN 0.585 nan 8.270 nan 0.000 0.440 145 M N -0.485 119.155 119.600 0.067 0.000 2.080 145 M HA -0.107 4.374 4.480 0.003 0.000 0.260 145 M C 1.909 178.265 176.300 0.095 0.000 1.068 145 M CA 2.390 57.730 55.300 0.065 0.000 1.109 145 M CB -0.661 31.971 32.600 0.054 0.000 1.342 145 M HN 0.338 nan 8.290 nan 0.000 0.405 146 G N -0.233 108.661 108.800 0.157 0.000 2.476 146 G HA2 -0.212 3.750 3.960 0.003 0.000 0.218 146 G HA3 -0.212 3.750 3.960 0.003 0.000 0.218 146 G C 1.332 176.360 174.900 0.214 0.000 1.164 146 G CA 1.223 46.448 45.100 0.207 0.000 0.768 146 G HN 0.423 nan 8.290 nan 0.000 0.560 147 V N 1.436 121.480 119.914 0.216 0.000 2.332 147 V HA -0.170 3.951 4.120 0.003 0.000 0.248 147 V C 2.548 178.695 176.094 0.089 0.000 1.055 147 V CA 2.221 64.610 62.300 0.149 0.000 1.038 147 V CB -0.447 31.420 31.823 0.072 0.000 0.651 147 V HN 0.285 nan 8.190 nan 0.000 0.450 148 D N 0.013 120.454 120.400 0.068 0.000 2.178 148 D HA -0.087 4.554 4.640 0.003 0.000 0.201 148 D C 1.903 178.227 176.300 0.040 0.000 0.980 148 D CA 1.090 55.116 54.000 0.044 0.000 0.842 148 D CB -0.133 40.688 40.800 0.035 0.000 0.948 148 D HN 0.371 nan 8.370 nan 0.000 0.472 149 L N -0.763 120.488 121.223 0.047 0.000 2.558 149 L HA 0.172 4.514 4.340 0.003 0.000 0.225 149 L C 1.440 178.325 176.870 0.025 0.000 1.128 149 L CA 0.401 55.260 54.840 0.032 0.000 0.868 149 L CB -0.003 42.073 42.059 0.029 0.000 1.006 149 L HN 0.109 nan 8.230 nan 0.000 0.454 150 G N 0.117 108.940 108.800 0.039 0.000 2.132 150 G HA2 -0.241 3.721 3.960 0.003 0.000 0.234 150 G HA3 -0.241 3.721 3.960 0.003 0.000 0.234 150 G C 0.253 175.160 174.900 0.011 0.000 0.989 150 G CA -0.010 45.107 45.100 0.029 0.000 0.676 150 G HN 0.078 nan 8.290 nan 0.000 0.522 151 V N 0.636 120.551 119.914 0.001 0.000 2.673 151 V HA 0.266 4.388 4.120 0.003 0.000 0.303 151 V C 1.293 177.346 176.094 -0.069 0.000 1.046 151 V CA 0.744 62.968 62.300 -0.127 0.000 1.126 151 V CB 1.408 33.055 31.823 -0.293 0.000 0.934 151 V HN 0.253 nan 8.190 nan 0.000 0.487 152 K N 2.312 122.618 120.400 -0.157 0.000 2.402 152 K HA 0.299 4.620 4.320 0.003 0.000 0.203 152 K C -0.043 176.531 176.600 -0.043 0.000 1.077 152 K CA 0.083 56.367 56.287 -0.004 0.000 1.051 152 K CB 0.385 32.871 32.500 -0.023 0.000 0.907 152 K HN 0.593 nan 8.250 nan 0.000 0.554 153 N N 0.415 118.864 118.700 -0.418 0.000 2.295 153 N HA 0.310 5.052 4.740 0.003 0.000 0.293 153 N C -1.233 173.924 175.510 -0.588 0.000 1.040 153 N CA -0.363 52.375 53.050 -0.520 0.000 0.840 153 N CB 1.681 39.387 38.487 -1.302 0.000 1.468 153 N HN -0.146 nan 8.380 nan 0.000 0.478 154 Y N -0.436 119.842 120.300 -0.036 0.000 2.581 154 Y HA 0.542 5.094 4.550 0.003 0.000 0.345 154 Y C -0.220 175.782 175.900 0.170 0.000 1.036 154 Y CA -0.864 57.284 58.100 0.081 0.000 1.042 154 Y CB 1.862 40.343 38.460 0.034 0.000 1.289 154 Y HN 0.085 nan 8.280 nan 0.000 0.471 155 V N 1.248 121.336 119.914 0.290 0.000 2.588 155 V HA 0.961 5.083 4.120 0.003 0.000 0.304 155 V C -0.131 176.046 176.094 0.138 0.000 1.042 155 V CA -0.560 61.847 62.300 0.178 0.000 0.877 155 V CB 1.500 33.391 31.823 0.113 0.000 0.996 155 V HN 0.948 nan 8.190 nan 0.000 0.425 156 G N 3.776 112.630 108.800 0.090 0.000 2.684 156 G HA2 0.772 4.733 3.960 0.003 0.000 0.290 156 G HA3 0.772 4.733 3.960 0.003 0.000 0.290 156 G C -3.390 171.537 174.900 0.046 0.000 1.425 156 G CA -1.351 43.789 45.100 0.067 0.000 0.822 156 G HN 0.482 nan 8.290 nan 0.000 0.482 157 P HA 0.202 nan 4.420 nan 0.000 0.293 157 P C 0.691 178.008 177.300 0.028 0.000 1.313 157 P CA -0.087 63.032 63.100 0.033 0.000 0.787 157 P CB 2.087 33.802 31.700 0.025 0.000 0.910 158 S N 3.193 118.913 115.700 0.033 0.000 2.399 158 S HA -0.123 4.349 4.470 0.003 0.000 0.231 158 S C 1.644 176.263 174.600 0.031 0.000 1.022 158 S CA 2.199 60.422 58.200 0.037 0.000 0.983 158 S CB -1.024 62.192 63.200 0.028 0.000 0.803 158 S HN 0.619 nan 8.310 nan 0.000 0.480 159 T N -0.615 113.952 114.554 0.021 0.000 3.072 159 T HA 0.120 4.471 4.350 0.003 0.000 0.266 159 T C 0.814 175.516 174.700 0.003 0.000 1.127 159 T CA 0.338 62.445 62.100 0.012 0.000 1.107 159 T CB -0.279 68.595 68.868 0.010 0.000 0.910 159 T HN 0.359 nan 8.240 nan 0.000 0.513 160 R N 1.076 121.576 120.500 -0.000 0.000 2.585 160 R HA 0.274 4.616 4.340 0.003 0.000 0.278 160 R C -2.571 173.711 176.300 -0.031 0.000 1.663 160 R CA -1.695 54.394 56.100 -0.019 0.000 1.592 160 R CB 1.351 31.631 30.300 -0.033 0.000 1.200 160 R HN 0.157 nan 8.270 nan 0.000 0.611 161 P HA -0.225 nan 4.420 nan 0.000 0.222 161 P C 1.275 178.447 177.300 -0.212 0.000 1.147 161 P CA 1.032 64.132 63.100 0.000 0.000 0.790 161 P CB 0.333 32.135 31.700 0.170 0.000 0.780 162 E N 0.083 120.195 120.200 -0.146 0.000 2.150 162 E HA -0.173 4.179 4.350 0.003 0.000 0.193 162 E C 1.651 178.116 176.600 -0.225 0.000 0.985 162 E CA 1.151 57.433 56.400 -0.196 0.000 0.814 162 E CB -0.570 29.072 29.700 -0.098 0.000 0.752 162 E HN 0.163 nan 8.360 nan 0.000 0.466 163 R N 0.184 120.586 120.500 -0.164 0.000 2.100 163 R HA 0.084 4.426 4.340 0.003 0.000 0.220 163 R C 2.449 178.644 176.300 -0.176 0.000 1.091 163 R CA 0.390 56.409 56.100 -0.135 0.000 0.986 163 R CB -0.912 29.342 30.300 -0.076 0.000 0.888 163 R HN 0.214 nan 8.270 nan 0.000 0.444 164 L N 1.039 122.138 121.223 -0.206 0.000 2.042 164 L HA -0.130 4.211 4.340 0.003 0.000 0.210 164 L C 2.431 179.052 176.870 -0.416 0.000 1.076 164 L CA 1.746 56.459 54.840 -0.211 0.000 0.749 164 L CB -0.804 41.198 42.059 -0.094 0.000 0.893 164 L HN 0.101 nan 8.230 nan 0.000 0.432 165 S N -0.973 114.211 115.700 -0.861 0.000 2.356 165 S HA -0.263 4.209 4.470 0.003 0.000 0.223 165 S C 2.279 176.655 174.600 -0.372 0.000 1.032 165 S CA 1.440 59.064 58.200 -0.960 0.000 1.005 165 S CB -0.305 62.219 63.200 -1.127 0.000 0.867 165 S HN 0.452 nan 8.310 nan 0.000 0.449 166 R N 1.013 121.348 120.500 -0.276 0.000 2.091 166 R HA 0.083 4.425 4.340 0.003 0.000 0.238 166 R C 2.173 178.394 176.300 -0.132 0.000 1.136 166 R CA 1.665 57.670 56.100 -0.158 0.000 0.959 166 R CB -1.020 29.208 30.300 -0.120 0.000 0.856 166 R HN 0.529 nan 8.270 nan 0.000 0.437 167 L N -0.076 121.063 121.223 -0.139 0.000 2.046 167 L HA -0.099 4.242 4.340 0.003 0.000 0.208 167 L C 2.586 179.367 176.870 -0.149 0.000 1.077 167 L CA 1.615 56.379 54.840 -0.126 0.000 0.747 167 L CB -0.482 41.522 42.059 -0.092 0.000 0.896 167 L HN 0.153 nan 8.230 nan 0.000 0.432 168 R N 0.783 121.212 120.500 -0.118 0.000 2.096 168 R HA -0.222 4.120 4.340 0.003 0.000 0.235 168 R C 2.069 178.328 176.300 -0.068 0.000 1.127 168 R CA 1.806 57.865 56.100 -0.069 0.000 0.968 168 R CB -0.478 29.844 30.300 0.037 0.000 0.861 168 R HN 0.436 nan 8.270 nan 0.000 0.440 169 E N -0.219 119.937 120.200 -0.072 0.000 2.085 169 E HA -0.185 4.166 4.350 0.003 0.000 0.194 169 E C 1.834 178.394 176.600 -0.067 0.000 0.994 169 E CA 1.691 58.058 56.400 -0.054 0.000 0.801 169 E CB -0.118 29.548 29.700 -0.057 0.000 0.743 169 E HN 0.496 nan 8.360 nan 0.000 0.453 170 I N 1.279 121.791 120.570 -0.096 0.000 2.233 170 I HA -0.205 3.966 4.170 0.003 0.000 0.243 170 I C 2.543 178.579 176.117 -0.136 0.000 1.093 170 I CA 0.877 62.116 61.300 -0.100 0.000 1.380 170 I CB -0.237 37.701 38.000 -0.104 0.000 1.067 170 I HN 0.277 nan 8.210 nan 0.000 0.413 171 I N -1.035 119.399 120.570 -0.227 0.000 3.111 171 I HA 0.308 4.480 4.170 0.003 0.000 0.272 171 I C 1.113 177.149 176.117 -0.135 0.000 1.268 171 I CA 0.406 61.524 61.300 -0.304 0.000 1.467 171 I CB -0.874 36.695 38.000 -0.717 0.000 1.087 171 I HN 0.249 nan 8.210 nan 0.000 0.467 172 G N 1.708 110.458 108.800 -0.083 0.000 2.828 172 G HA2 -0.219 3.743 3.960 0.003 0.000 0.463 172 G HA3 -0.219 3.743 3.960 0.003 0.000 0.463 172 G C 0.081 174.980 174.900 -0.002 0.000 1.394 172 G CA 0.067 45.151 45.100 -0.027 0.000 0.862 172 G HN 0.321 nan 8.290 nan 0.000 0.540 173 Q N -0.019 119.793 119.800 0.020 0.000 2.389 173 Q HA 0.021 4.362 4.340 0.003 0.000 0.204 173 Q C 2.161 178.195 176.000 0.057 0.000 0.944 173 Q CA 2.010 57.837 55.803 0.039 0.000 0.908 173 Q CB -0.047 28.713 28.738 0.036 0.000 1.002 173 Q HN 0.843 nan 8.270 nan 0.000 0.493 174 D N -0.280 120.151 120.400 0.053 0.000 2.249 174 D HA -0.021 4.620 4.640 0.003 0.000 0.205 174 D C 0.422 176.783 176.300 0.100 0.000 0.962 174 D CA 0.166 54.205 54.000 0.065 0.000 0.860 174 D CB -0.154 40.674 40.800 0.046 0.000 0.955 174 D HN -0.211 nan 8.370 nan 0.000 0.505 175 S N -0.362 115.403 115.700 0.108 0.000 2.579 175 S HA 0.232 4.703 4.470 0.003 0.000 0.275 175 S C -0.418 174.327 174.600 0.241 0.000 1.345 175 S CA -0.611 57.697 58.200 0.180 0.000 1.031 175 S CB 0.314 63.617 63.200 0.173 0.000 0.892 175 S HN 0.256 nan 8.310 nan 0.000 0.529 176 F N 2.728 122.736 119.950 0.098 0.000 2.420 176 F HA 0.636 5.165 4.527 0.002 0.000 0.342 176 F C -0.756 175.146 175.800 0.170 0.000 1.113 176 F CA -1.193 56.862 58.000 0.092 0.000 1.059 176 F CB 0.828 39.845 39.000 0.028 0.000 1.128 176 F HN 0.327 nan 8.300 nan 0.000 0.475 177 L N 8.787 129.822 121.223 -0.313 0.000 2.406 177 L HA 0.603 4.945 4.340 0.003 0.000 0.272 177 L C -1.132 175.540 176.870 -0.329 0.000 0.980 177 L CA -0.690 54.054 54.840 -0.159 0.000 0.831 177 L CB 1.358 43.399 42.059 -0.029 0.000 1.253 177 L HN 0.590 nan 8.230 nan 0.000 0.406 178 I N 0.903 121.380 120.570 -0.154 0.000 2.797 178 I HA 0.842 5.013 4.170 0.003 0.000 0.307 178 I C -0.676 175.423 176.117 -0.029 0.000 1.033 178 I CA -0.549 60.672 61.300 -0.132 0.000 1.071 178 I CB 2.220 40.155 38.000 -0.109 0.000 1.255 178 I HN 0.625 nan 8.210 nan 0.000 0.445 179 S N 5.421 121.104 115.700 -0.029 0.000 2.736 179 S HA 0.617 5.089 4.470 0.003 0.000 0.285 179 S C -2.833 171.768 174.600 0.001 0.000 1.163 179 S CA -1.015 57.186 58.200 0.002 0.000 1.025 179 S CB 1.643 64.854 63.200 0.019 0.000 1.030 179 S HN 0.657 nan 8.310 nan 0.000 0.486 180 P HA 0.597 nan 4.420 nan 0.000 0.283 180 P C 0.538 177.849 177.300 0.019 0.000 1.278 180 P CA 0.120 63.224 63.100 0.007 0.000 0.834 180 P CB 1.118 32.821 31.700 0.006 0.000 1.150 181 G N -1.257 107.552 108.800 0.015 0.000 2.148 181 G HA2 -0.137 3.824 3.960 0.003 0.000 0.203 181 G HA3 -0.137 3.824 3.960 0.003 0.000 0.203 181 G C -0.318 174.585 174.900 0.006 0.000 0.993 181 G CA -0.273 44.838 45.100 0.017 0.000 0.661 181 G HN 0.479 nan 8.290 nan 0.000 0.518 182 V N 0.782 120.694 119.914 -0.002 0.000 2.461 182 V HA 0.656 4.778 4.120 0.003 0.000 0.275 182 V C 1.557 177.636 176.094 -0.025 0.000 1.047 182 V CA 1.341 63.635 62.300 -0.010 0.000 0.955 182 V CB 0.539 32.356 31.823 -0.011 0.000 0.988 182 V HN 1.961 nan 8.190 nan 0.000 0.471 183 G N 4.992 113.776 108.800 -0.027 0.000 3.226 183 G HA2 -0.205 3.756 3.960 0.003 0.000 0.270 183 G HA3 -0.205 3.756 3.960 0.003 0.000 0.270 183 G C 1.156 176.032 174.900 -0.040 0.000 1.592 183 G CA 0.333 45.409 45.100 -0.040 0.000 1.055 183 G HN 1.315 nan 8.290 nan 0.000 0.582 184 A N -0.118 122.669 122.820 -0.055 0.000 1.917 184 A HA -0.063 4.259 4.320 0.003 0.000 0.219 184 A C 2.220 179.789 177.584 -0.025 0.000 1.182 184 A CA 2.652 54.659 52.037 -0.050 0.000 0.633 184 A CB -0.594 18.363 19.000 -0.071 0.000 0.819 184 A HN 0.775 nan 8.150 nan 0.000 0.448 185 Q N -2.172 117.620 119.800 -0.014 0.000 2.444 185 Q HA 0.267 4.608 4.340 0.003 0.000 0.206 185 Q C 1.211 177.213 176.000 0.002 0.000 0.948 185 Q CA 0.449 56.254 55.803 0.004 0.000 0.946 185 Q CB 0.204 28.954 28.738 0.019 0.000 1.027 185 Q HN 0.914 nan 8.270 nan 0.000 0.513 186 G N -0.037 108.760 108.800 -0.005 0.000 2.231 186 G HA2 -0.199 3.763 3.960 0.003 0.000 0.206 186 G HA3 -0.199 3.763 3.960 0.003 0.000 0.206 186 G C 0.405 175.304 174.900 -0.001 0.000 0.996 186 G CA -0.490 44.608 45.100 -0.004 0.000 0.645 186 G HN 0.509 nan 8.290 nan 0.000 0.498 187 G N -0.004 108.797 108.800 0.002 0.000 2.544 187 G HA2 0.451 4.412 3.960 0.003 0.000 0.242 187 G HA3 0.451 4.412 3.960 0.003 0.000 0.242 187 G C -0.554 174.347 174.900 0.002 0.000 1.247 187 G CA 0.692 45.797 45.100 0.008 0.000 0.840 187 G HN 0.435 nan 8.290 nan 0.000 0.578 188 D N 0.981 121.386 120.400 0.008 0.000 2.217 188 D HA 0.438 5.079 4.640 0.003 0.000 0.243 188 D C -1.435 174.865 176.300 -0.000 0.000 1.054 188 D CA -1.858 52.143 54.000 0.001 0.000 0.838 188 D CB 2.339 43.141 40.800 0.003 0.000 1.162 188 D HN 0.016 nan 8.370 nan 0.000 0.472 189 P HA -0.047 nan 4.420 nan 0.000 0.214 189 P C 1.341 178.631 177.300 -0.017 0.000 1.163 189 P CA 1.274 64.366 63.100 -0.013 0.000 0.883 189 P CB 0.098 31.785 31.700 -0.020 0.000 0.788 190 G N 0.030 108.816 108.800 -0.023 0.000 2.421 190 G HA2 -0.242 3.719 3.960 0.003 0.000 0.216 190 G HA3 -0.242 3.719 3.960 0.003 0.000 0.216 190 G C 1.524 176.393 174.900 -0.051 0.000 1.171 190 G CA 0.662 45.740 45.100 -0.037 0.000 0.775 190 G HN 0.205 nan 8.290 nan 0.000 0.543 191 E N 0.351 120.534 120.200 -0.028 0.000 2.106 191 E HA -0.080 4.271 4.350 0.003 0.000 0.192 191 E C 2.755 179.355 176.600 0.000 0.000 0.984 191 E CA 1.313 57.702 56.400 -0.020 0.000 0.806 191 E CB -0.609 29.112 29.700 0.034 0.000 0.750 191 E HN 0.343 nan 8.360 nan 0.000 0.458 192 T N 1.611 116.183 114.554 0.031 0.000 2.821 192 T HA -0.024 4.328 4.350 0.003 0.000 0.267 192 T C 1.937 176.656 174.700 0.030 0.000 1.046 192 T CA 0.534 62.683 62.100 0.081 0.000 1.139 192 T CB -0.078 68.822 68.868 0.052 0.000 0.871 192 T HN 0.088 nan 8.240 nan 0.000 0.454 193 L N 0.646 121.848 121.223 -0.036 0.000 2.610 193 L HA 0.108 4.449 4.340 0.003 0.000 0.232 193 L C 2.479 179.253 176.870 -0.159 0.000 1.149 193 L CA 0.429 55.232 54.840 -0.063 0.000 0.872 193 L CB -0.343 41.690 42.059 -0.044 0.000 0.992 193 L HN 0.158 nan 8.230 nan 0.000 0.447 194 R N -0.590 119.719 120.500 -0.318 0.000 2.152 194 R HA -0.100 4.241 4.340 0.003 0.000 0.232 194 R C 1.390 177.225 176.300 -0.774 0.000 1.117 194 R CA 1.435 57.147 56.100 -0.647 0.000 0.981 194 R CB -0.033 29.638 30.300 -1.049 0.000 0.870 194 R HN 0.330 nan 8.270 nan 0.000 0.451 195 F N -0.988 118.954 119.950 -0.014 0.000 2.581 195 F HA 0.355 4.883 4.527 0.002 0.000 0.278 195 F C 0.987 176.770 175.800 -0.028 0.000 1.000 195 F CA -0.577 57.412 58.000 -0.019 0.000 1.230 195 F CB 0.068 39.055 39.000 -0.022 0.000 1.008 195 F HN -0.144 nan 8.300 nan 0.000 0.695 196 A N 0.670 123.567 122.820 0.128 0.000 2.302 196 A HA 0.233 4.555 4.320 0.003 0.000 0.285 196 A C 0.662 178.233 177.584 -0.021 0.000 1.105 196 A CA -0.320 51.735 52.037 0.029 0.000 0.816 196 A CB 0.174 19.182 19.000 0.012 0.000 1.067 196 A HN 0.260 nan 8.150 nan 0.000 0.489 197 D N 0.278 120.623 120.400 -0.091 0.000 2.234 197 D HA 0.212 4.854 4.640 0.003 0.000 0.205 197 D C 0.665 176.954 176.300 -0.018 0.000 0.962 197 D CA 1.781 55.757 54.000 -0.041 0.000 0.855 197 D CB 0.222 41.002 40.800 -0.033 0.000 0.951 197 D HN 0.667 nan 8.370 nan 0.000 0.500 198 A N 0.529 123.286 122.820 -0.105 0.000 2.572 198 A HA 0.599 4.921 4.320 0.003 0.000 0.295 198 A C -0.868 176.695 177.584 -0.036 0.000 1.072 198 A CA -0.821 51.205 52.037 -0.019 0.000 0.691 198 A CB 1.297 20.332 19.000 0.058 0.000 1.291 198 A HN 0.106 nan 8.150 nan 0.000 0.404 199 I N -0.675 119.893 120.570 -0.004 0.000 2.460 199 I HA 0.717 4.889 4.170 0.003 0.000 0.298 199 I C -0.787 175.327 176.117 -0.005 0.000 0.989 199 I CA -0.782 60.513 61.300 -0.007 0.000 1.173 199 I CB 1.459 39.458 38.000 -0.002 0.000 1.338 199 I HN 0.467 nan 8.210 nan 0.000 0.456 200 I N 5.662 126.225 120.570 -0.012 0.000 2.353 200 I HA 0.446 4.618 4.170 0.003 0.000 0.293 200 I C -0.553 175.561 176.117 -0.005 0.000 0.992 200 I CA -0.747 60.546 61.300 -0.012 0.000 1.268 200 I CB 1.768 39.752 38.000 -0.026 0.000 1.387 200 I HN 0.358 nan 8.210 nan 0.000 0.478 201 V N 5.407 125.323 119.914 0.002 0.000 2.623 201 V HA 0.541 4.662 4.120 0.003 0.000 0.304 201 V C 0.446 176.547 176.094 0.012 0.000 1.054 201 V CA -0.336 61.958 62.300 -0.009 0.000 0.882 201 V CB 1.408 33.218 31.823 -0.022 0.000 1.002 201 V HN 0.969 nan 8.190 nan 0.000 0.424 202 G N 3.043 111.833 108.800 -0.017 0.000 2.508 202 G HA2 0.120 4.081 3.960 0.003 0.000 0.217 202 G HA3 0.120 4.081 3.960 0.003 0.000 0.217 202 G C 1.078 175.691 174.900 -0.478 0.000 2.004 202 G CA -0.101 45.007 45.100 0.014 0.000 0.750 202 G HN 0.539 nan 8.290 nan 0.000 0.730 203 R N 0.628 120.705 120.500 -0.705 0.000 2.091 203 R HA -0.045 4.296 4.340 0.003 0.000 0.238 203 R C 2.866 178.866 176.300 -0.500 0.000 1.136 203 R CA 1.572 57.102 56.100 -0.951 0.000 0.959 203 R CB -0.386 29.619 30.300 -0.490 0.000 0.856 203 R HN 0.297 nan 8.270 nan 0.000 0.437 204 S N 0.450 115.983 115.700 -0.279 0.000 2.419 204 S HA -0.114 4.358 4.470 0.003 0.000 0.235 204 S C 1.806 176.321 174.600 -0.142 0.000 1.019 204 S CA 1.096 59.197 58.200 -0.166 0.000 0.982 204 S CB -0.092 63.042 63.200 -0.110 0.000 0.789 204 S HN 0.252 nan 8.310 nan 0.000 0.490 205 I N -0.178 120.303 120.570 -0.149 0.000 2.685 205 I HA -0.032 4.140 4.170 0.003 0.000 0.251 205 I C 2.121 178.224 176.117 -0.024 0.000 1.102 205 I CA 0.653 61.914 61.300 -0.066 0.000 1.442 205 I CB -0.302 37.691 38.000 -0.011 0.000 1.194 205 I HN 0.379 nan 8.210 nan 0.000 0.448 206 Y N 0.630 120.929 120.300 -0.001 0.000 2.561 206 Y HA 0.197 4.749 4.550 0.003 0.000 0.291 206 Y C 1.653 177.558 175.900 0.008 0.000 1.141 206 Y CA 0.586 58.690 58.100 0.007 0.000 1.303 206 Y CB -0.880 37.589 38.460 0.014 0.000 1.015 206 Y HN 0.032 nan 8.280 nan 0.000 0.547 207 L N 0.626 121.798 121.223 -0.084 0.000 2.607 207 L HA 0.450 4.791 4.340 0.003 0.000 0.228 207 L C 1.280 178.144 176.870 -0.011 0.000 1.123 207 L CA -0.166 54.671 54.840 -0.005 0.000 0.890 207 L CB -0.299 41.711 42.059 -0.083 0.000 1.103 207 L HN 0.261 nan 8.230 nan 0.000 0.468 208 A N 0.064 122.869 122.820 -0.024 0.000 2.445 208 A HA 0.029 4.351 4.320 0.003 0.000 0.242 208 A C 0.780 178.368 177.584 0.006 0.000 1.075 208 A CA -0.264 51.762 52.037 -0.019 0.000 0.777 208 A CB 0.270 19.253 19.000 -0.029 0.000 1.013 208 A HN 0.143 nan 8.150 nan 0.000 0.493 209 D N 0.182 120.583 120.400 0.002 0.000 2.182 209 D HA -0.093 4.548 4.640 0.003 0.000 0.201 209 D C 0.246 176.555 176.300 0.014 0.000 0.986 209 D CA 1.630 55.636 54.000 0.010 0.000 0.847 209 D CB 0.101 40.904 40.800 0.005 0.000 0.942 209 D HN 0.517 nan 8.370 nan 0.000 0.467 210 N N -0.618 118.086 118.700 0.008 0.000 2.716 210 N HA 0.149 4.891 4.740 0.003 0.000 0.253 210 N C -2.287 173.228 175.510 0.008 0.000 1.170 210 N CA -1.769 51.289 53.050 0.013 0.000 0.807 210 N CB 1.774 40.266 38.487 0.008 0.000 1.183 210 N HN -0.261 nan 8.380 nan 0.000 0.524 211 P HA -0.071 nan 4.420 nan 0.000 0.216 211 P C 1.034 178.343 177.300 0.015 0.000 1.150 211 P CA 1.203 64.316 63.100 0.022 0.000 0.837 211 P CB 0.368 32.099 31.700 0.052 0.000 0.786 212 A N 0.038 122.889 122.820 0.051 0.000 1.908 212 A HA -0.151 4.171 4.320 0.003 0.000 0.218 212 A C 2.323 179.878 177.584 -0.047 0.000 1.181 212 A CA 2.197 54.295 52.037 0.101 0.000 0.627 212 A CB -1.598 17.516 19.000 0.190 0.000 0.818 212 A HN 0.204 nan 8.150 nan 0.000 0.445 213 A N -0.263 122.537 122.820 -0.033 0.000 1.898 213 A HA 0.193 4.514 4.320 0.003 0.000 0.216 213 A C 2.503 180.016 177.584 -0.120 0.000 1.181 213 A CA 2.019 54.013 52.037 -0.071 0.000 0.620 213 A CB -0.985 17.997 19.000 -0.030 0.000 0.819 213 A HN 1.035 nan 8.150 nan 0.000 0.442 214 A N -0.018 122.745 122.820 -0.094 0.000 1.877 214 A HA 0.148 4.470 4.320 0.003 0.000 0.216 214 A C 2.531 180.024 177.584 -0.152 0.000 1.186 214 A CA 2.179 54.156 52.037 -0.100 0.000 0.620 214 A CB -1.102 17.856 19.000 -0.071 0.000 0.822 214 A HN 1.057 nan 8.150 nan 0.000 0.443 215 A N -0.115 122.590 122.820 -0.192 0.000 1.877 215 A HA 0.123 4.444 4.320 0.003 0.000 0.216 215 A C 2.529 179.823 177.584 -0.484 0.000 1.186 215 A CA 2.291 54.164 52.037 -0.273 0.000 0.620 215 A CB -1.110 17.762 19.000 -0.214 0.000 0.822 215 A HN 1.120 nan 8.150 nan 0.000 0.443 216 A N -0.550 121.825 122.820 -0.741 0.000 1.908 216 A HA 0.094 4.416 4.320 0.003 0.000 0.218 216 A C 2.413 179.821 177.584 -0.293 0.000 1.181 216 A CA 2.011 53.630 52.037 -0.697 0.000 0.627 216 A CB -1.390 17.290 19.000 -0.534 0.000 0.818 216 A HN 0.755 nan 8.150 nan 0.000 0.445 217 G N -0.092 108.583 108.800 -0.208 0.000 2.418 217 G HA2 -0.171 3.790 3.960 0.003 0.000 0.217 217 G HA3 -0.171 3.790 3.960 0.003 0.000 0.217 217 G C 1.524 176.362 174.900 -0.104 0.000 1.158 217 G CA 1.097 46.125 45.100 -0.120 0.000 0.771 217 G HN 0.474 nan 8.290 nan 0.000 0.545 218 I N 0.784 121.283 120.570 -0.118 0.000 2.226 218 I HA -0.142 4.029 4.170 0.003 0.000 0.245 218 I C 2.493 178.568 176.117 -0.070 0.000 1.100 218 I CA 0.541 61.791 61.300 -0.084 0.000 1.374 218 I CB -0.099 37.855 38.000 -0.077 0.000 1.057 218 I HN 0.064 nan 8.210 nan 0.000 0.413 219 I N 0.414 120.928 120.570 -0.094 0.000 2.286 219 I HA -0.229 3.943 4.170 0.003 0.000 0.248 219 I C 2.552 178.651 176.117 -0.029 0.000 1.115 219 I CA 1.469 62.741 61.300 -0.046 0.000 1.392 219 I CB -1.358 36.623 38.000 -0.032 0.000 1.065 219 I HN 0.271 nan 8.210 nan 0.000 0.418 220 E N 0.899 121.071 120.200 -0.048 0.000 2.077 220 E HA -0.162 4.190 4.350 0.003 0.000 0.193 220 E C 2.377 178.963 176.600 -0.024 0.000 0.989 220 E CA 1.726 58.109 56.400 -0.028 0.000 0.800 220 E CB -0.341 29.338 29.700 -0.035 0.000 0.746 220 E HN 0.592 nan 8.360 nan 0.000 0.452 221 S N 0.334 116.016 115.700 -0.031 0.000 2.402 221 S HA -0.057 4.414 4.470 0.003 0.000 0.229 221 S C 2.215 176.802 174.600 -0.021 0.000 1.021 221 S CA 0.627 58.812 58.200 -0.026 0.000 0.974 221 S CB -0.451 62.731 63.200 -0.030 0.000 0.800 221 S HN 0.162 nan 8.310 nan 0.000 0.484 222 I N 1.651 122.209 120.570 -0.019 0.000 2.202 222 I HA -0.151 4.021 4.170 0.003 0.000 0.242 222 I C 2.713 178.827 176.117 -0.006 0.000 1.091 222 I CA 1.345 62.638 61.300 -0.011 0.000 1.368 222 I CB -0.282 37.716 38.000 -0.002 0.000 1.058 222 I HN 0.260 nan 8.210 nan 0.000 0.410 223 K N 0.577 120.977 120.400 -0.000 0.000 2.152 223 K HA -0.206 4.115 4.320 0.003 0.000 0.206 223 K C 1.536 178.135 176.600 -0.001 0.000 1.048 223 K CA 1.505 57.795 56.287 0.005 0.000 0.933 223 K CB -0.167 32.340 32.500 0.011 0.000 0.721 223 K HN 0.302 nan 8.250 nan 0.000 0.447 224 D N 0.757 121.153 120.400 -0.007 0.000 2.264 224 D HA -0.048 4.594 4.640 0.003 0.000 0.208 224 D C 0.954 177.245 176.300 -0.014 0.000 0.966 224 D CA 0.625 54.619 54.000 -0.010 0.000 0.864 224 D CB -0.109 40.684 40.800 -0.013 0.000 0.933 224 D HN 0.120 nan 8.370 nan 0.000 0.499 225 L N 0.000 121.212 121.223 -0.018 0.000 2.949 225 L HA 0.000 4.342 4.340 0.003 0.000 0.249 225 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 225 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502