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 1ezz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLARV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 N N 2.360 121.072 118.700 0.021 0.000 2.524 2 N HA 0.674 5.409 4.740 -0.007 0.000 0.283 2 N C -1.653 173.900 175.510 0.072 0.000 1.142 2 N CA -1.293 51.783 53.050 0.044 0.000 0.984 2 N CB 1.112 39.624 38.487 0.042 0.000 1.155 2 N HN 0.128 nan 8.380 nan 0.000 0.467 3 P HA 0.051 nan 4.420 nan 0.000 0.222 3 P C 0.787 178.146 177.300 0.099 0.000 1.153 3 P CA 0.810 63.956 63.100 0.077 0.000 0.798 3 P CB 0.258 31.995 31.700 0.061 0.000 0.796 4 L N -2.892 118.399 121.223 0.114 0.000 2.554 4 L HA 0.026 4.362 4.340 -0.007 0.000 0.226 4 L C 0.888 177.865 176.870 0.179 0.000 1.137 4 L CA -0.257 54.660 54.840 0.128 0.000 0.863 4 L CB -0.625 41.503 42.059 0.116 0.000 0.985 4 L HN -0.018 nan 8.230 nan 0.000 0.451 5 Y N 2.374 122.701 120.300 0.046 0.000 2.712 5 Y HA -0.127 4.419 4.550 -0.007 0.000 0.333 5 Y C 1.128 177.059 175.900 0.051 0.000 1.225 5 Y CA -0.429 57.699 58.100 0.045 0.000 1.499 5 Y CB 0.182 38.663 38.460 0.036 0.000 1.288 5 Y HN 0.208 nan 8.280 nan 0.000 0.575 6 Q N 1.519 121.101 119.800 -0.364 0.000 2.450 6 Q HA -0.295 4.041 4.340 -0.007 0.000 0.255 6 Q C -0.408 175.547 176.000 -0.075 0.000 1.003 6 Q CA 1.183 56.779 55.803 -0.344 0.000 1.097 6 Q CB -1.107 27.288 28.738 -0.571 0.000 1.544 6 Q HN 0.600 nan 8.270 nan 0.000 0.531 7 K N 0.099 120.520 120.400 0.035 0.000 2.211 7 K HA 0.519 4.834 4.320 -0.007 0.000 0.237 7 K C 0.165 176.926 176.600 0.268 0.000 1.002 7 K CA -0.573 55.775 56.287 0.102 0.000 0.885 7 K CB 0.923 33.467 32.500 0.074 0.000 1.136 7 K HN 0.197 nan 8.250 nan 0.000 0.448 8 H N 0.123 119.193 119.070 0.000 0.000 2.525 8 H HA 0.432 4.984 4.556 -0.007 0.000 0.340 8 H C -0.386 174.958 175.328 0.027 0.000 1.168 8 H CA -0.911 55.142 56.048 0.008 0.000 1.247 8 H CB 1.689 31.450 29.762 -0.001 0.000 1.568 8 H HN 0.096 nan 8.280 nan 0.000 0.536 9 I N 3.283 123.917 120.570 0.107 0.000 2.476 9 I HA 0.107 4.273 4.170 -0.007 0.000 0.281 9 I C 0.056 176.213 176.117 0.067 0.000 1.040 9 I CA 0.206 61.558 61.300 0.087 0.000 1.094 9 I CB 0.960 39.010 38.000 0.084 0.000 1.219 9 I HN 0.626 nan 8.210 nan 0.000 0.450 10 I N 2.710 123.327 120.570 0.078 0.000 3.664 10 I HA 0.146 4.311 4.170 -0.007 0.000 0.251 10 I C 1.032 177.188 176.117 0.065 0.000 1.134 10 I CA 0.227 61.564 61.300 0.061 0.000 1.520 10 I CB 0.142 38.179 38.000 0.062 0.000 1.638 10 I HN 0.439 nan 8.210 nan 0.000 0.431 11 S N 0.202 115.940 115.700 0.063 0.000 2.745 11 S HA 0.390 4.856 4.470 -0.007 0.000 0.292 11 S C 0.610 175.253 174.600 0.072 0.000 1.133 11 S CA -0.393 57.844 58.200 0.062 0.000 0.998 11 S CB 1.512 64.741 63.200 0.048 0.000 1.087 11 S HN 0.203 nan 8.310 nan 0.000 0.551 12 I N 2.310 122.923 120.570 0.072 0.000 2.585 12 I HA 0.151 4.316 4.170 -0.007 0.000 0.254 12 I C 1.488 177.648 176.117 0.073 0.000 1.129 12 I CA 1.120 62.466 61.300 0.078 0.000 1.455 12 I CB -0.858 37.188 38.000 0.078 0.000 1.111 12 I HN 0.656 nan 8.210 nan 0.000 0.433 13 N N 0.907 119.645 118.700 0.064 0.000 2.443 13 N HA -0.152 4.584 4.740 -0.007 0.000 0.184 13 N C 0.787 176.327 175.510 0.049 0.000 1.037 13 N CA 0.891 53.975 53.050 0.055 0.000 0.896 13 N CB -0.370 38.146 38.487 0.048 0.000 0.959 13 N HN 0.274 nan 8.380 nan 0.000 0.442 14 D N -0.144 120.288 120.400 0.053 0.000 2.323 14 D HA 0.144 4.779 4.640 -0.007 0.000 0.239 14 D C 0.102 176.436 176.300 0.057 0.000 1.129 14 D CA 0.269 54.299 54.000 0.050 0.000 0.865 14 D CB 0.156 40.988 40.800 0.053 0.000 0.913 14 D HN 0.233 nan 8.370 nan 0.000 0.517 15 L N -1.095 120.165 121.223 0.062 0.000 2.230 15 L HA 0.485 4.820 4.340 -0.007 0.000 0.255 15 L C 0.381 177.286 176.870 0.058 0.000 1.039 15 L CA -0.840 54.040 54.840 0.068 0.000 0.846 15 L CB 1.805 43.916 42.059 0.087 0.000 1.419 15 L HN -0.157 nan 8.230 nan 0.000 0.435 16 S N -0.848 114.886 115.700 0.057 0.000 2.709 16 S HA 0.425 4.890 4.470 -0.007 0.000 0.302 16 S C 0.290 174.901 174.600 0.018 0.000 1.127 16 S CA -0.631 57.587 58.200 0.030 0.000 0.905 16 S CB 2.152 65.360 63.200 0.014 0.000 1.151 16 S HN 0.615 nan 8.310 nan 0.000 0.510 17 R N 0.507 120.968 120.500 -0.065 0.000 2.092 17 R HA 0.041 4.376 4.340 -0.007 0.000 0.231 17 R C 1.099 177.325 176.300 -0.123 0.000 1.119 17 R CA 2.215 58.186 56.100 -0.215 0.000 0.970 17 R CB -0.936 29.187 30.300 -0.296 0.000 0.864 17 R HN 0.729 nan 8.270 nan 0.000 0.440 18 D N -0.416 119.957 120.400 -0.045 0.000 2.355 18 D HA -0.014 4.622 4.640 -0.007 0.000 0.206 18 D C 0.936 177.266 176.300 0.050 0.000 1.010 18 D CA 0.368 54.370 54.000 0.002 0.000 0.875 18 D CB -0.022 40.775 40.800 -0.005 0.000 0.966 18 D HN 0.154 nan 8.370 nan 0.000 0.512 19 D N 0.083 120.517 120.400 0.055 0.000 2.078 19 D HA -0.111 4.525 4.640 -0.007 0.000 0.193 19 D C 2.322 178.687 176.300 0.108 0.000 0.990 19 D CA 0.682 54.728 54.000 0.076 0.000 0.827 19 D CB -0.049 40.796 40.800 0.074 0.000 0.975 19 D HN 0.209 nan 8.370 nan 0.000 0.451 20 L N 0.859 122.167 121.223 0.142 0.000 1.971 20 L HA -0.213 4.122 4.340 -0.007 0.000 0.215 20 L C 2.269 179.262 176.870 0.204 0.000 1.072 20 L CA 1.023 55.981 54.840 0.197 0.000 0.758 20 L CB -0.704 41.538 42.059 0.305 0.000 0.889 20 L HN 0.058 nan 8.230 nan 0.000 0.433 21 N N 0.141 118.969 118.700 0.213 0.000 2.247 21 N HA -0.221 4.514 4.740 -0.007 0.000 0.189 21 N C 1.750 177.341 175.510 0.136 0.000 1.009 21 N CA 1.407 54.569 53.050 0.186 0.000 0.872 21 N CB -0.153 38.417 38.487 0.138 0.000 0.980 21 N HN 0.266 nan 8.380 nan 0.000 0.436 22 L N 0.247 121.538 121.223 0.113 0.000 2.071 22 L HA -0.035 4.301 4.340 -0.007 0.000 0.201 22 L C 2.159 179.092 176.870 0.105 0.000 1.076 22 L CA 0.804 55.701 54.840 0.094 0.000 0.755 22 L CB -0.555 41.551 42.059 0.078 0.000 0.915 22 L HN -0.189 nan 8.230 nan 0.000 0.445 23 V N 0.339 120.319 119.914 0.110 0.000 2.233 23 V HA -0.381 3.735 4.120 -0.007 0.000 0.252 23 V C 2.562 178.726 176.094 0.117 0.000 1.063 23 V CA 2.382 64.745 62.300 0.104 0.000 1.032 23 V CB -0.891 30.996 31.823 0.107 0.000 0.645 23 V HN 0.411 nan 8.190 nan 0.000 0.446 24 L N 0.454 121.782 121.223 0.176 0.000 2.012 24 L HA -0.155 4.181 4.340 -0.007 0.000 0.210 24 L C 2.676 179.704 176.870 0.263 0.000 1.073 24 L CA 2.337 57.348 54.840 0.285 0.000 0.748 24 L CB -1.308 40.958 42.059 0.346 0.000 0.891 24 L HN 0.302 nan 8.230 nan 0.000 0.431 25 A N -0.834 122.094 122.820 0.181 0.000 1.948 25 A HA -0.265 4.050 4.320 -0.007 0.000 0.220 25 A C 2.386 180.044 177.584 0.122 0.000 1.177 25 A CA 2.554 54.676 52.037 0.142 0.000 0.636 25 A CB -1.199 17.861 19.000 0.100 0.000 0.815 25 A HN 0.507 nan 8.150 nan 0.000 0.449 26 T N 0.231 114.845 114.554 0.100 0.000 2.821 26 T HA 0.047 4.393 4.350 -0.007 0.000 0.267 26 T C 2.172 176.905 174.700 0.055 0.000 1.046 26 T CA 1.385 63.527 62.100 0.071 0.000 1.139 26 T CB -0.484 68.422 68.868 0.062 0.000 0.871 26 T HN 0.620 nan 8.240 nan 0.000 0.454 27 A N 1.548 124.384 122.820 0.026 0.000 1.940 27 A HA 0.162 4.478 4.320 -0.007 0.000 0.219 27 A C 2.624 180.166 177.584 -0.070 0.000 1.176 27 A CA 1.792 53.741 52.037 -0.147 0.000 0.631 27 A CB -1.047 17.605 19.000 -0.580 0.000 0.814 27 A HN 0.535 nan 8.150 nan 0.000 0.446 28 A N -0.170 122.764 122.820 0.190 0.000 1.854 28 A HA -0.078 4.237 4.320 -0.007 0.000 0.214 28 A C 2.100 179.712 177.584 0.046 0.000 1.192 28 A CA 1.556 53.714 52.037 0.203 0.000 0.611 28 A CB -0.431 18.704 19.000 0.225 0.000 0.832 28 A HN 0.496 nan 8.150 nan 0.000 0.442 29 K N -0.403 120.029 120.400 0.054 0.000 2.020 29 K HA -0.139 4.176 4.320 -0.007 0.000 0.212 29 K C 1.817 178.429 176.600 0.020 0.000 1.050 29 K CA 1.623 57.929 56.287 0.032 0.000 0.929 29 K CB -0.534 31.991 32.500 0.042 0.000 0.714 29 K HN 0.388 nan 8.250 nan 0.000 0.443 30 L N 1.231 122.480 121.223 0.043 0.000 2.261 30 L HA -0.171 4.165 4.340 -0.007 0.000 0.216 30 L C 2.501 179.415 176.870 0.072 0.000 1.114 30 L CA 1.013 55.908 54.840 0.091 0.000 0.777 30 L CB -0.119 42.031 42.059 0.152 0.000 0.910 30 L HN 0.110 nan 8.230 nan 0.000 0.440 31 K N -0.267 120.048 120.400 -0.142 0.000 2.262 31 K HA 0.050 4.366 4.320 -0.007 0.000 0.200 31 K C 1.800 178.272 176.600 -0.213 0.000 1.049 31 K CA 1.013 56.990 56.287 -0.517 0.000 0.979 31 K CB 0.229 32.187 32.500 -0.905 0.000 0.773 31 K HN 0.262 nan 8.250 nan 0.000 0.474 32 A N 1.223 123.987 122.820 -0.093 0.000 1.832 32 A HA -0.020 4.296 4.320 -0.007 0.000 0.214 32 A C 0.467 178.046 177.584 -0.008 0.000 1.242 32 A CA 1.077 53.090 52.037 -0.041 0.000 0.603 32 A CB -0.318 18.672 19.000 -0.016 0.000 0.902 32 A HN 0.378 nan 8.150 nan 0.000 0.455 33 N N 0.392 119.097 118.700 0.009 0.000 2.886 33 N HA 0.389 5.125 4.740 -0.007 0.000 0.285 33 N C -3.035 172.497 175.510 0.036 0.000 1.706 33 N CA -1.136 51.927 53.050 0.022 0.000 0.904 33 N CB 0.719 39.217 38.487 0.018 0.000 1.224 33 N HN 0.187 nan 8.380 nan 0.000 0.488 34 P HA -0.119 nan 4.420 nan 0.000 0.261 34 P C -0.633 176.703 177.300 0.059 0.000 1.165 34 P CA 0.409 63.558 63.100 0.081 0.000 0.759 34 P CB 0.488 32.258 31.700 0.117 0.000 0.772 35 Q N 5.412 125.246 119.800 0.057 0.000 2.421 35 Q HA 0.145 4.480 4.340 -0.007 0.000 0.242 35 Q C -1.558 174.462 176.000 0.032 0.000 1.024 35 Q CA -1.659 54.166 55.803 0.037 0.000 0.891 35 Q CB 0.983 29.740 28.738 0.032 0.000 1.222 35 Q HN 0.431 nan 8.270 nan 0.000 0.483 36 P HA -0.058 nan 4.420 nan 0.000 0.219 36 P C 0.047 177.345 177.300 -0.003 0.000 1.154 36 P CA 0.899 64.008 63.100 0.016 0.000 0.826 36 P CB 0.654 32.365 31.700 0.019 0.000 0.795 37 E N -0.565 119.629 120.200 -0.010 0.000 2.496 37 E HA 0.102 4.448 4.350 -0.007 0.000 0.202 37 E C 1.268 177.847 176.600 -0.035 0.000 1.021 37 E CA -0.404 55.975 56.400 -0.035 0.000 1.015 37 E CB -0.035 29.642 29.700 -0.038 0.000 1.102 37 E HN 0.030 nan 8.360 nan 0.000 0.452 38 L N 0.306 121.520 121.223 -0.016 0.000 1.989 38 L HA -0.135 4.201 4.340 -0.007 0.000 0.211 38 L C 1.213 178.076 176.870 -0.012 0.000 1.071 38 L CA 1.892 56.729 54.840 -0.006 0.000 0.749 38 L CB 0.033 42.097 42.059 0.008 0.000 0.890 38 L HN 0.217 nan 8.230 nan 0.000 0.431 39 L N 0.339 121.548 121.223 -0.024 0.000 3.048 39 L HA 0.205 4.540 4.340 -0.007 0.000 0.234 39 L C 0.240 177.069 176.870 -0.068 0.000 1.318 39 L CA -0.231 54.594 54.840 -0.025 0.000 1.109 39 L CB -0.149 41.900 42.059 -0.016 0.000 1.480 39 L HN 0.083 nan 8.230 nan 0.000 0.495 40 K N 0.171 120.500 120.400 -0.118 0.000 2.350 40 K HA 0.128 4.444 4.320 -0.007 0.000 0.279 40 K C 0.311 176.738 176.600 -0.287 0.000 1.027 40 K CA 0.148 56.263 56.287 -0.288 0.000 0.969 40 K CB 0.288 32.540 32.500 -0.413 0.000 0.954 40 K HN 0.387 nan 8.250 nan 0.000 0.474 41 H N -0.462 118.607 119.070 -0.002 0.000 3.882 41 H HA -0.168 4.383 4.556 -0.008 0.000 0.165 41 H C -0.314 175.016 175.328 0.003 0.000 0.896 41 H CA 1.092 57.141 56.048 0.003 0.000 1.243 41 H CB -0.641 29.127 29.762 0.010 0.000 0.958 41 H HN 0.448 nan 8.280 nan 0.000 0.400 42 K N 1.351 121.787 120.400 0.060 0.000 2.107 42 K HA 0.621 4.937 4.320 -0.007 0.000 0.251 42 K C 0.103 176.707 176.600 0.007 0.000 1.012 42 K CA -0.446 55.865 56.287 0.040 0.000 0.920 42 K CB 1.927 34.441 32.500 0.024 0.000 1.033 42 K HN -0.018 nan 8.250 nan 0.000 0.478 43 V N 3.111 123.030 119.914 0.010 0.000 2.623 43 V HA 0.351 4.466 4.120 -0.007 0.000 0.304 43 V C -0.814 175.272 176.094 -0.013 0.000 1.054 43 V CA -0.871 61.424 62.300 -0.008 0.000 0.882 43 V CB 1.965 33.799 31.823 0.018 0.000 1.002 43 V HN 0.487 nan 8.190 nan 0.000 0.424 44 I N 3.667 124.211 120.570 -0.043 0.000 2.410 44 I HA 0.567 4.732 4.170 -0.007 0.000 0.286 44 I C 0.476 176.558 176.117 -0.059 0.000 1.009 44 I CA -0.697 60.572 61.300 -0.051 0.000 1.111 44 I CB 1.638 39.597 38.000 -0.069 0.000 1.262 44 I HN 0.670 nan 8.210 nan 0.000 0.443 45 A N 5.092 127.879 122.820 -0.056 0.000 2.539 45 A HA 0.387 4.703 4.320 -0.007 0.000 0.306 45 A C 0.676 178.168 177.584 -0.153 0.000 1.392 45 A CA -0.326 51.662 52.037 -0.083 0.000 1.060 45 A CB -0.399 18.581 19.000 -0.034 0.000 1.134 45 A HN 0.753 nan 8.150 nan 0.000 0.542 46 S N 1.537 117.148 115.700 -0.148 0.000 2.416 46 S HA 0.288 4.754 4.470 -0.007 0.000 0.302 46 S C -0.110 174.358 174.600 -0.221 0.000 1.120 46 S CA -0.597 57.537 58.200 -0.109 0.000 1.067 46 S CB -0.294 62.893 63.200 -0.022 0.000 1.057 46 S HN 0.550 nan 8.310 nan 0.000 0.518 47 C N 5.272 124.382 119.300 -0.317 0.000 2.168 47 C HA 0.442 4.898 4.460 -0.007 0.000 0.333 47 C C -0.277 174.553 174.990 -0.267 0.000 1.106 47 C CA -0.831 57.744 59.018 -0.738 0.000 1.574 47 C CB -2.076 25.231 27.740 -0.722 0.000 2.055 47 C HN 0.827 nan 8.230 nan 0.000 0.473 48 F N 3.317 123.049 119.950 -0.363 0.000 2.291 48 F HA 0.359 4.880 4.527 -0.010 0.000 0.368 48 F C 0.833 176.739 175.800 0.176 0.000 1.085 48 F CA -1.088 56.912 58.000 -0.000 0.000 1.165 48 F CB 0.021 39.025 39.000 0.008 0.000 1.429 48 F HN 0.529 nan 8.300 nan 0.000 0.503 49 F N 0.029 120.145 119.950 0.276 0.000 2.234 49 F HA -0.102 4.419 4.527 -0.011 0.000 0.299 49 F C 1.479 177.337 175.800 0.098 0.000 1.087 49 F CA 0.809 58.962 58.000 0.254 0.000 1.340 49 F CB -0.068 39.016 39.000 0.141 0.000 1.031 49 F HN 0.264 nan 8.300 nan 0.000 0.500 50 E N 1.217 121.574 120.200 0.262 0.000 2.092 50 E HA 0.490 4.835 4.350 -0.007 0.000 0.271 50 E C -0.494 176.250 176.600 0.241 0.000 0.919 50 E CA -0.725 55.761 56.400 0.142 0.000 0.760 50 E CB 0.989 30.714 29.700 0.042 0.000 1.106 50 E HN 0.099 nan 8.360 nan 0.000 0.408 51 A N 3.468 126.417 122.820 0.214 0.000 2.520 51 A HA 0.155 4.470 4.320 -0.007 0.000 0.235 51 A C 0.419 178.151 177.584 0.247 0.000 1.065 51 A CA 0.331 52.504 52.037 0.227 0.000 0.764 51 A CB 0.568 19.640 19.000 0.119 0.000 1.002 51 A HN 0.508 nan 8.150 nan 0.000 0.502 52 S N 0.380 116.230 115.700 0.250 0.000 2.584 52 S HA 0.222 4.688 4.470 -0.007 0.000 0.189 52 S C 1.112 175.748 174.600 0.061 0.000 0.869 52 S CA 0.584 58.917 58.200 0.222 0.000 1.097 52 S CB -0.955 62.491 63.200 0.410 0.000 1.677 52 S HN 1.701 nan 8.310 nan 0.000 0.460 53 T N 1.462 115.996 114.554 -0.032 0.000 2.502 53 T HA -0.397 3.948 4.350 -0.007 0.000 0.238 53 T C 1.804 176.477 174.700 -0.046 0.000 1.324 53 T CA 2.048 64.102 62.100 -0.077 0.000 1.111 53 T CB -0.905 67.945 68.868 -0.032 0.000 0.835 53 T HN 0.644 nan 8.240 nan 0.000 0.449 54 R N 1.104 121.617 120.500 0.021 0.000 2.096 54 R HA -0.127 4.208 4.340 -0.007 0.000 0.240 54 R C 2.602 178.948 176.300 0.077 0.000 1.139 54 R CA 2.260 58.387 56.100 0.044 0.000 0.952 54 R CB -0.973 29.369 30.300 0.069 0.000 0.854 54 R HN 0.652 nan 8.270 nan 0.000 0.436 55 T N 0.351 115.003 114.554 0.163 0.000 2.995 55 T HA -0.072 4.274 4.350 -0.007 0.000 0.269 55 T C 1.601 176.503 174.700 0.337 0.000 1.091 55 T CA 1.178 63.457 62.100 0.298 0.000 1.128 55 T CB -0.132 69.010 68.868 0.456 0.000 0.891 55 T HN 0.348 nan 8.240 nan 0.000 0.492 56 R N 0.735 121.203 120.500 -0.054 0.000 2.043 56 R HA 0.172 4.508 4.340 -0.007 0.000 0.221 56 R C 2.291 178.509 176.300 -0.137 0.000 1.196 56 R CA 0.469 56.256 56.100 -0.521 0.000 0.949 56 R CB -0.611 29.050 30.300 -1.064 0.000 0.838 56 R HN 0.202 nan 8.270 nan 0.000 0.446 57 L N 0.790 121.929 121.223 -0.139 0.000 2.077 57 L HA -0.381 3.955 4.340 -0.007 0.000 0.231 57 L C 2.692 179.552 176.870 -0.017 0.000 1.100 57 L CA 2.114 56.911 54.840 -0.072 0.000 0.819 57 L CB -0.660 41.362 42.059 -0.060 0.000 0.913 57 L HN 0.451 nan 8.230 nan 0.000 0.446 58 S N -0.920 114.776 115.700 -0.006 0.000 2.354 58 S HA -0.232 4.233 4.470 -0.007 0.000 0.219 58 S C 1.876 176.487 174.600 0.017 0.000 1.035 58 S CA 1.552 59.735 58.200 -0.029 0.000 1.037 58 S CB -0.412 62.746 63.200 -0.069 0.000 0.956 58 S HN 0.310 nan 8.310 nan 0.000 0.428 59 F N 2.060 122.021 119.950 0.019 0.000 2.085 59 F HA -0.148 4.374 4.527 -0.008 0.000 0.299 59 F C 2.471 178.285 175.800 0.023 0.000 1.096 59 F CA 2.127 60.152 58.000 0.042 0.000 1.227 59 F CB -0.814 38.260 39.000 0.122 0.000 0.983 59 F HN 0.416 nan 8.300 nan 0.000 0.482 60 E N -1.499 118.850 120.200 0.249 0.000 2.106 60 E HA -0.164 4.181 4.350 -0.007 0.000 0.192 60 E C 2.146 178.863 176.600 0.195 0.000 0.984 60 E CA 1.596 58.113 56.400 0.195 0.000 0.806 60 E CB -0.392 29.389 29.700 0.135 0.000 0.750 60 E HN 0.289 nan 8.360 nan 0.000 0.458 61 T N 0.930 115.540 114.554 0.095 0.000 2.665 61 T HA -0.225 4.121 4.350 -0.007 0.000 0.268 61 T C 2.185 176.906 174.700 0.036 0.000 1.035 61 T CA 1.810 63.934 62.100 0.041 0.000 1.151 61 T CB -0.333 68.517 68.868 -0.031 0.000 0.862 61 T HN 0.290 nan 8.240 nan 0.000 0.438 62 S N 1.753 117.459 115.700 0.010 0.000 2.351 62 S HA -0.158 4.308 4.470 -0.007 0.000 0.220 62 S C 2.068 176.685 174.600 0.028 0.000 1.035 62 S CA 1.402 59.590 58.200 -0.020 0.000 1.031 62 S CB -0.833 62.349 63.200 -0.031 0.000 0.928 62 S HN 0.379 nan 8.310 nan 0.000 0.433 63 M N 1.321 120.962 119.600 0.069 0.000 2.471 63 M HA -0.277 4.199 4.480 -0.007 0.000 0.260 63 M C 2.394 178.642 176.300 -0.087 0.000 1.065 63 M CA 2.500 57.797 55.300 -0.006 0.000 1.075 63 M CB -0.964 31.622 32.600 -0.023 0.000 1.258 63 M HN 0.409 nan 8.290 nan 0.000 0.457 64 H N -1.085 117.985 119.070 -0.000 0.000 2.319 64 H HA -0.168 4.384 4.556 -0.008 0.000 0.297 64 H C 2.096 177.415 175.328 -0.014 0.000 1.097 64 H CA 2.037 58.078 56.048 -0.011 0.000 1.285 64 H CB -0.197 29.555 29.762 -0.017 0.000 1.368 64 H HN 0.156 nan 8.280 nan 0.000 0.495 65 R N 1.079 121.629 120.500 0.084 0.000 2.112 65 R HA -0.097 4.239 4.340 -0.007 0.000 0.242 65 R C 1.534 177.843 176.300 0.015 0.000 1.137 65 R CA 1.243 57.366 56.100 0.038 0.000 0.944 65 R CB -0.982 29.322 30.300 0.006 0.000 0.857 65 R HN 0.353 nan 8.270 nan 0.000 0.435 66 L N 0.066 121.289 121.223 -0.000 0.000 2.962 66 L HA 0.042 4.378 4.340 -0.007 0.000 0.263 66 L C 1.161 178.013 176.870 -0.030 0.000 1.152 66 L CA 0.713 55.549 54.840 -0.007 0.000 0.954 66 L CB -0.806 41.252 42.059 -0.001 0.000 1.213 66 L HN 0.660 nan 8.230 nan 0.000 0.422 67 G N -0.543 108.235 108.800 -0.037 0.000 2.220 67 G HA2 -0.342 3.613 3.960 -0.007 0.000 0.269 67 G HA3 -0.342 3.613 3.960 -0.007 0.000 0.269 67 G C 0.487 175.325 174.900 -0.104 0.000 0.977 67 G CA 0.278 45.340 45.100 -0.064 0.000 0.634 67 G HN 0.601 nan 8.290 nan 0.000 0.539 68 A N -0.270 122.477 122.820 -0.122 0.000 2.257 68 A HA 0.886 5.202 4.320 -0.007 0.000 0.289 68 A C 0.718 178.118 177.584 -0.307 0.000 1.095 68 A CA 0.902 52.843 52.037 -0.160 0.000 0.836 68 A CB 0.903 19.829 19.000 -0.124 0.000 1.111 68 A HN 1.929 nan 8.150 nan 0.000 0.497 69 S N -1.102 114.434 115.700 -0.273 0.000 2.677 69 S HA 0.793 5.258 4.470 -0.007 0.000 0.304 69 S C -0.730 173.718 174.600 -0.254 0.000 1.108 69 S CA -0.637 57.352 58.200 -0.352 0.000 0.944 69 S CB 1.352 64.492 63.200 -0.100 0.000 1.127 69 S HN 0.856 nan 8.310 nan 0.000 0.511 70 V N 0.799 120.636 119.914 -0.129 0.000 2.960 70 V HA 0.815 4.930 4.120 -0.007 0.000 0.315 70 V C -0.630 175.473 176.094 0.016 0.000 1.087 70 V CA -0.599 61.690 62.300 -0.018 0.000 0.982 70 V CB 1.929 33.802 31.823 0.083 0.000 1.039 70 V HN 1.062 nan 8.190 nan 0.000 0.437 71 V N 0.061 119.967 119.914 -0.013 0.000 2.925 71 V HA 1.132 5.247 4.120 -0.007 0.000 0.311 71 V C 0.048 176.112 176.094 -0.050 0.000 1.104 71 V CA 0.115 62.402 62.300 -0.021 0.000 0.954 71 V CB 1.104 32.908 31.823 -0.032 0.000 1.022 71 V HN 1.432 nan 8.190 nan 0.000 0.427 72 G N 1.637 110.410 108.800 -0.044 0.000 2.351 72 G HA2 0.630 4.585 3.960 -0.007 0.000 0.279 72 G HA3 0.630 4.585 3.960 -0.007 0.000 0.279 72 G C -1.596 173.288 174.900 -0.025 0.000 1.297 72 G CA 0.109 45.107 45.100 -0.169 0.000 0.886 72 G HN 2.149 nan 8.290 nan 0.000 0.493 73 F N -1.771 118.148 119.950 -0.052 0.000 2.744 73 F HA 0.851 5.375 4.527 -0.005 0.000 0.311 73 F C -0.623 175.155 175.800 -0.035 0.000 1.144 73 F CA -1.247 56.715 58.000 -0.063 0.000 0.938 73 F CB 1.158 40.099 39.000 -0.098 0.000 1.292 73 F HN 0.600 nan 8.300 nan 0.000 0.444 74 S N 1.146 117.001 115.700 0.259 0.000 2.503 74 S HA 0.667 5.133 4.470 -0.007 0.000 0.301 74 S C -1.348 173.363 174.600 0.185 0.000 1.087 74 S CA -0.409 57.897 58.200 0.177 0.000 1.042 74 S CB 1.464 64.696 63.200 0.053 0.000 1.043 74 S HN 0.880 nan 8.310 nan 0.000 0.489 75 D N 0.843 121.356 120.400 0.188 0.000 5.703 75 D HA -0.110 4.525 4.640 -0.007 0.000 0.317 75 D C -0.668 175.691 176.300 0.099 0.000 2.508 75 D CA 1.030 55.105 54.000 0.125 0.000 1.333 75 D CB -0.247 40.588 40.800 0.058 0.000 1.145 75 D HN 0.531 nan 8.370 nan 0.000 1.293 76 S N -0.370 115.351 115.700 0.035 0.000 2.388 76 S HA 0.615 5.080 4.470 -0.007 0.000 0.279 76 S C -1.985 172.603 174.600 -0.019 0.000 0.987 76 S CA 0.198 58.377 58.200 -0.036 0.000 0.993 76 S CB 0.576 63.830 63.200 0.090 0.000 1.207 76 S HN 1.212 nan 8.310 nan 0.000 0.425 77 A N 4.313 127.095 122.820 -0.062 0.000 2.893 77 A HA 0.397 4.713 4.320 -0.007 0.000 0.298 77 A C 0.323 177.871 177.584 -0.061 0.000 1.227 77 A CA -0.502 51.511 52.037 -0.041 0.000 0.845 77 A CB 0.110 19.094 19.000 -0.027 0.000 1.430 77 A HN 0.683 nan 8.150 nan 0.000 0.493 78 N N 0.884 119.543 118.700 -0.068 0.000 2.430 78 N HA -0.096 4.639 4.740 -0.007 0.000 0.186 78 N C 1.033 176.515 175.510 -0.045 0.000 1.032 78 N CA 2.695 55.703 53.050 -0.070 0.000 0.893 78 N CB 0.288 38.739 38.487 -0.060 0.000 0.957 78 N HN 0.638 nan 8.380 nan 0.000 0.442 79 T N -3.478 111.056 114.554 -0.034 0.000 3.404 79 T HA 0.237 4.582 4.350 -0.007 0.000 0.110 79 T C 0.162 174.849 174.700 -0.022 0.000 0.732 79 T CA -0.221 61.863 62.100 -0.026 0.000 0.698 79 T CB 0.087 68.943 68.868 -0.020 0.000 1.109 79 T HN -0.095 nan 8.240 nan 0.000 0.242 80 S N 0.150 115.840 115.700 -0.017 0.000 3.362 80 S HA 0.800 5.266 4.470 -0.007 0.000 0.235 80 S C -1.493 173.099 174.600 -0.013 0.000 1.026 80 S CA -0.441 57.751 58.200 -0.015 0.000 1.257 80 S CB 0.386 63.578 63.200 -0.012 0.000 1.187 80 S HN 0.182 nan 8.310 nan 0.000 0.660 81 L N 1.375 122.590 121.223 -0.012 0.000 2.333 81 L HA 0.571 4.906 4.340 -0.007 0.000 0.280 81 L C 1.068 177.930 176.870 -0.012 0.000 1.004 81 L CA 0.224 55.057 54.840 -0.013 0.000 0.820 81 L CB 0.466 42.517 42.059 -0.014 0.000 1.247 81 L HN 0.899 nan 8.230 nan 0.000 0.416 82 G N 1.663 110.456 108.800 -0.012 0.000 2.380 82 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.298 82 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.298 82 G C 0.734 175.629 174.900 -0.010 0.000 0.989 82 G CA 0.506 45.599 45.100 -0.011 0.000 0.836 82 G HN 0.434 nan 8.290 nan 0.000 0.511 83 K N -0.312 120.083 120.400 -0.009 0.000 2.440 83 K HA 0.295 4.610 4.320 -0.007 0.000 0.252 83 K C 0.773 177.369 176.600 -0.008 0.000 1.044 83 K CA -0.792 55.490 56.287 -0.008 0.000 0.962 83 K CB 0.321 32.816 32.500 -0.009 0.000 1.269 83 K HN 0.216 nan 8.250 nan 0.000 0.505 84 K N 0.800 121.196 120.400 -0.007 0.000 2.294 84 K HA 0.160 4.475 4.320 -0.007 0.000 0.288 84 K C -0.125 176.471 176.600 -0.007 0.000 1.072 84 K CA -0.033 56.250 56.287 -0.007 0.000 0.960 84 K CB -0.335 32.162 32.500 -0.006 0.000 1.043 84 K HN 0.691 nan 8.250 nan 0.000 0.455 85 G N 2.582 111.378 108.800 -0.007 0.000 2.947 85 G HA2 0.113 4.069 3.960 -0.007 0.000 0.293 85 G HA3 0.113 4.069 3.960 -0.007 0.000 0.293 85 G C -1.338 173.559 174.900 -0.005 0.000 1.243 85 G CA -0.597 44.499 45.100 -0.006 0.000 0.802 85 G HN 0.583 nan 8.290 nan 0.000 0.560 86 E N 0.024 120.223 120.200 -0.001 0.000 2.366 86 E HA 0.438 4.784 4.350 -0.007 0.000 0.266 86 E C 0.548 177.145 176.600 -0.007 0.000 1.051 86 E CA -0.249 56.150 56.400 -0.001 0.000 0.884 86 E CB 0.670 30.376 29.700 0.010 0.000 1.006 86 E HN 0.561 nan 8.360 nan 0.000 0.417 87 T N 1.299 115.834 114.554 -0.031 0.000 2.881 87 T HA 0.121 4.466 4.350 -0.007 0.000 0.278 87 T C 1.019 175.672 174.700 -0.079 0.000 0.982 87 T CA -0.850 61.212 62.100 -0.063 0.000 0.989 87 T CB 1.039 69.847 68.868 -0.101 0.000 1.058 87 T HN 0.491 nan 8.240 nan 0.000 0.529 88 L N 1.552 122.699 121.223 -0.128 0.000 2.056 88 L HA 0.165 4.501 4.340 -0.007 0.000 0.207 88 L C 2.741 179.470 176.870 -0.234 0.000 1.078 88 L CA 2.282 57.028 54.840 -0.157 0.000 0.749 88 L CB -1.608 40.285 42.059 -0.277 0.000 0.901 88 L HN 0.928 nan 8.230 nan 0.000 0.433 89 A N -0.493 122.069 122.820 -0.431 0.000 1.873 89 A HA -0.316 4.000 4.320 -0.007 0.000 0.218 89 A C 2.046 179.380 177.584 -0.416 0.000 1.193 89 A CA 2.323 53.873 52.037 -0.811 0.000 0.629 89 A CB -1.197 16.926 19.000 -1.460 0.000 0.826 89 A HN 0.543 nan 8.150 nan 0.000 0.447 90 D N -1.156 119.101 120.400 -0.239 0.000 2.117 90 D HA -0.072 4.564 4.640 -0.007 0.000 0.197 90 D C 2.131 178.409 176.300 -0.036 0.000 0.987 90 D CA 1.763 55.705 54.000 -0.096 0.000 0.829 90 D CB -0.228 40.539 40.800 -0.055 0.000 0.961 90 D HN 0.469 nan 8.370 nan 0.000 0.460 91 T N 0.653 115.206 114.554 -0.001 0.000 2.652 91 T HA -0.135 4.211 4.350 -0.007 0.000 0.267 91 T C 1.885 176.635 174.700 0.083 0.000 1.039 91 T CA 0.528 62.684 62.100 0.094 0.000 1.153 91 T CB -0.133 68.874 68.868 0.232 0.000 0.863 91 T HN 0.097 nan 8.240 nan 0.000 0.428 92 I N 1.464 122.061 120.570 0.045 0.000 2.361 92 I HA -0.107 4.059 4.170 -0.007 0.000 0.251 92 I C 2.502 178.623 176.117 0.006 0.000 1.133 92 I CA 1.101 62.420 61.300 0.031 0.000 1.413 92 I CB -1.110 36.881 38.000 -0.015 0.000 1.073 92 I HN 0.196 nan 8.210 nan 0.000 0.424 93 S N 0.315 116.010 115.700 -0.009 0.000 2.335 93 S HA -0.079 4.386 4.470 -0.007 0.000 0.217 93 S C 2.195 176.753 174.600 -0.071 0.000 1.032 93 S CA 0.980 59.184 58.200 0.007 0.000 0.985 93 S CB -0.246 62.982 63.200 0.046 0.000 0.896 93 S HN 0.208 nan 8.310 nan 0.000 0.445 94 V N 2.792 122.656 119.914 -0.084 0.000 2.252 94 V HA -0.219 3.897 4.120 -0.007 0.000 0.249 94 V C 2.109 177.929 176.094 -0.457 0.000 1.056 94 V CA 1.727 63.921 62.300 -0.178 0.000 1.022 94 V CB -0.799 30.987 31.823 -0.063 0.000 0.641 94 V HN 0.458 nan 8.190 nan 0.000 0.445 95 I N 1.218 121.620 120.570 -0.281 0.000 2.335 95 I HA -0.240 3.925 4.170 -0.007 0.000 0.251 95 I C 2.580 178.473 176.117 -0.373 0.000 1.129 95 I CA 1.898 63.009 61.300 -0.315 0.000 1.402 95 I CB -0.550 37.491 38.000 0.069 0.000 1.069 95 I HN 0.535 nan 8.210 nan 0.000 0.424 96 S N -0.059 115.509 115.700 -0.219 0.000 2.481 96 S HA -0.145 4.320 4.470 -0.007 0.000 0.231 96 S C 2.029 176.531 174.600 -0.164 0.000 0.996 96 S CA 1.240 59.362 58.200 -0.130 0.000 0.942 96 S CB -0.831 62.343 63.200 -0.044 0.000 0.768 96 S HN 0.608 nan 8.310 nan 0.000 0.520 97 T N -0.105 114.271 114.554 -0.296 0.000 2.857 97 T HA -0.092 4.254 4.350 -0.007 0.000 0.266 97 T C 1.808 176.452 174.700 -0.093 0.000 1.048 97 T CA 1.034 63.021 62.100 -0.188 0.000 1.139 97 T CB -0.798 67.967 68.868 -0.171 0.000 0.874 97 T HN 0.687 nan 8.240 nan 0.000 0.455 98 Y N 2.494 122.807 120.300 0.021 0.000 2.503 98 Y HA 0.548 5.093 4.550 -0.008 0.000 0.278 98 Y C 1.051 176.958 175.900 0.012 0.000 1.111 98 Y CA -1.265 56.845 58.100 0.017 0.000 1.270 98 Y CB -1.245 37.226 38.460 0.019 0.000 1.063 98 Y HN 0.268 nan 8.280 nan 0.000 0.548 99 V N -0.488 119.604 119.914 0.296 0.000 2.997 99 V HA 0.369 4.484 4.120 -0.007 0.000 0.311 99 V C 0.112 176.254 176.094 0.079 0.000 1.066 99 V CA -0.476 61.926 62.300 0.170 0.000 1.039 99 V CB 1.530 33.436 31.823 0.140 0.000 1.081 99 V HN 0.056 nan 8.190 nan 0.000 0.467 100 D N 1.163 121.594 120.400 0.052 0.000 2.355 100 D HA 0.498 5.134 4.640 -0.007 0.000 0.206 100 D C 0.622 176.930 176.300 0.014 0.000 1.010 100 D CA 1.378 55.400 54.000 0.036 0.000 0.875 100 D CB 0.508 41.333 40.800 0.041 0.000 0.966 100 D HN 1.014 nan 8.370 nan 0.000 0.512 101 A N -0.091 122.727 122.820 -0.002 0.000 2.593 101 A HA 0.758 5.074 4.320 -0.007 0.000 0.290 101 A C -1.579 175.970 177.584 -0.059 0.000 1.126 101 A CA -0.627 51.390 52.037 -0.034 0.000 0.695 101 A CB 1.387 20.366 19.000 -0.036 0.000 1.290 101 A HN 0.009 nan 8.150 nan 0.000 0.414 102 I N 1.059 121.568 120.570 -0.102 0.000 2.500 102 I HA 0.369 4.535 4.170 -0.007 0.000 0.286 102 I C -1.274 174.733 176.117 -0.184 0.000 1.063 102 I CA -0.679 60.549 61.300 -0.120 0.000 1.062 102 I CB 2.094 40.042 38.000 -0.086 0.000 1.223 102 I HN 0.289 nan 8.210 nan 0.000 0.435 103 V N 7.138 126.917 119.914 -0.225 0.000 2.326 103 V HA 0.462 4.578 4.120 -0.007 0.000 0.281 103 V C 0.112 176.040 176.094 -0.277 0.000 1.015 103 V CA -0.481 61.611 62.300 -0.346 0.000 0.823 103 V CB 1.269 32.738 31.823 -0.591 0.000 1.009 103 V HN 0.728 nan 8.190 nan 0.000 0.436 104 M N 3.605 123.061 119.600 -0.241 0.000 2.664 104 M HA 0.808 5.283 4.480 -0.007 0.000 0.314 104 M C -0.801 175.303 176.300 -0.328 0.000 1.200 104 M CA -0.729 54.459 55.300 -0.187 0.000 0.916 104 M CB 2.824 35.460 32.600 0.061 0.000 1.717 104 M HN 0.378 nan 8.290 nan 0.000 0.470 105 R N 1.765 122.032 120.500 -0.388 0.000 2.502 105 R HA 0.475 4.811 4.340 -0.007 0.000 0.300 105 R C -2.085 174.197 176.300 -0.030 0.000 0.984 105 R CA -0.228 55.586 56.100 -0.477 0.000 0.882 105 R CB 1.324 30.847 30.300 -1.294 0.000 1.180 105 R HN 1.007 nan 8.270 nan 0.000 0.444 106 H N 4.394 123.376 119.070 -0.148 0.000 2.946 106 H HA 0.426 4.979 4.556 -0.004 0.000 0.365 106 H C -2.197 173.072 175.328 -0.098 0.000 1.197 106 H CA -1.761 54.219 56.048 -0.113 0.000 1.131 106 H CB 3.275 32.898 29.762 -0.231 0.000 1.849 106 H HN 0.290 nan 8.280 nan 0.000 0.555 107 P HA 0.144 nan 4.420 nan 0.000 0.263 107 P C -0.798 176.496 177.300 -0.010 0.000 1.448 107 P CA 0.055 63.101 63.100 -0.090 0.000 0.983 107 P CB 0.868 32.481 31.700 -0.146 0.000 1.481 108 Q N 0.565 120.456 119.800 0.151 0.000 2.310 108 Q HA 0.280 4.615 4.340 -0.007 0.000 0.270 108 Q C -0.655 175.383 176.000 0.064 0.000 1.025 108 Q CA -0.684 55.193 55.803 0.122 0.000 0.772 108 Q CB 2.146 30.994 28.738 0.183 0.000 1.253 108 Q HN 0.058 nan 8.270 nan 0.000 0.450 109 E N 0.614 120.823 120.200 0.015 0.000 2.585 109 E HA 0.148 4.493 4.350 -0.007 0.000 0.252 109 E C 0.961 177.543 176.600 -0.030 0.000 0.981 109 E CA 1.510 57.904 56.400 -0.009 0.000 0.943 109 E CB 0.042 29.735 29.700 -0.011 0.000 0.923 109 E HN 0.923 nan 8.360 nan 0.000 0.486 110 G N 2.262 111.035 108.800 -0.044 0.000 2.157 110 G HA2 -0.333 3.622 3.960 -0.007 0.000 0.239 110 G HA3 -0.333 3.622 3.960 -0.007 0.000 0.239 110 G C 1.018 175.849 174.900 -0.115 0.000 0.982 110 G CA 0.361 45.426 45.100 -0.058 0.000 0.650 110 G HN 0.666 nan 8.290 nan 0.000 0.527 111 A N 0.562 123.263 122.820 -0.198 0.000 1.858 111 A HA 0.382 4.697 4.320 -0.007 0.000 0.216 111 A C 2.868 180.289 177.584 -0.271 0.000 1.190 111 A CA 2.870 54.661 52.037 -0.411 0.000 0.617 111 A CB -0.993 17.453 19.000 -0.922 0.000 0.827 111 A HN 1.821 nan 8.150 nan 0.000 0.443 112 A N -0.411 122.301 122.820 -0.180 0.000 1.940 112 A HA -0.199 4.117 4.320 -0.007 0.000 0.219 112 A C 2.178 179.737 177.584 -0.040 0.000 1.176 112 A CA 2.271 54.246 52.037 -0.104 0.000 0.631 112 A CB -0.449 18.507 19.000 -0.072 0.000 0.814 112 A HN 0.508 nan 8.150 nan 0.000 0.446 113 R N -0.563 119.918 120.500 -0.030 0.000 2.061 113 R HA -0.051 4.285 4.340 -0.007 0.000 0.230 113 R C 1.973 178.293 176.300 0.033 0.000 1.140 113 R CA 1.714 57.823 56.100 0.015 0.000 0.940 113 R CB -0.920 29.381 30.300 0.001 0.000 0.839 113 R HN 0.400 nan 8.270 nan 0.000 0.429 114 L N 0.386 121.608 121.223 -0.002 0.000 2.089 114 L HA -0.176 4.159 4.340 -0.007 0.000 0.213 114 L C 2.154 179.092 176.870 0.112 0.000 1.079 114 L CA 2.214 57.083 54.840 0.048 0.000 0.758 114 L CB -0.649 41.377 42.059 -0.055 0.000 0.891 114 L HN 0.374 nan 8.230 nan 0.000 0.433 115 A N -1.787 121.047 122.820 0.024 0.000 1.902 115 A HA -0.228 4.087 4.320 -0.007 0.000 0.217 115 A C 2.265 179.950 177.584 0.168 0.000 1.181 115 A CA 2.236 54.311 52.037 0.064 0.000 0.623 115 A CB -1.172 17.826 19.000 -0.003 0.000 0.818 115 A HN 0.500 nan 8.150 nan 0.000 0.443 116 T N 0.348 115.007 114.554 0.175 0.000 2.653 116 T HA -0.211 4.134 4.350 -0.007 0.000 0.268 116 T C 1.529 176.293 174.700 0.106 0.000 1.035 116 T CA 1.947 64.181 62.100 0.225 0.000 1.154 116 T CB -0.372 68.601 68.868 0.175 0.000 0.862 116 T HN 0.704 nan 8.240 nan 0.000 0.441 117 E N -0.722 119.538 120.200 0.100 0.000 2.516 117 E HA 0.049 4.395 4.350 -0.007 0.000 0.199 117 E C 0.729 177.217 176.600 -0.187 0.000 1.069 117 E CA 0.489 56.859 56.400 -0.050 0.000 0.876 117 E CB 0.035 29.687 29.700 -0.080 0.000 0.843 117 E HN 0.554 nan 8.360 nan 0.000 0.530 118 F N -1.456 118.488 119.950 -0.010 0.000 2.880 118 F HA 0.048 4.572 4.527 -0.005 0.000 0.346 118 F C 1.690 177.485 175.800 -0.009 0.000 1.054 118 F CA -0.145 57.847 58.000 -0.014 0.000 1.151 118 F CB 0.826 39.816 39.000 -0.017 0.000 1.066 118 F HN -0.096 nan 8.300 nan 0.000 0.566 119 S N -0.282 115.528 115.700 0.182 0.000 2.710 119 S HA 0.457 4.922 4.470 -0.007 0.000 0.224 119 S C 1.383 176.025 174.600 0.069 0.000 0.948 119 S CA 0.238 58.506 58.200 0.113 0.000 0.949 119 S CB -0.858 62.413 63.200 0.118 0.000 0.778 119 S HN 0.537 nan 8.310 nan 0.000 0.498 120 G N 3.033 111.857 108.800 0.039 0.000 2.582 120 G HA2 -0.403 3.552 3.960 -0.007 0.000 0.288 120 G HA3 -0.403 3.552 3.960 -0.007 0.000 0.288 120 G C 0.455 175.361 174.900 0.010 0.000 1.247 120 G CA 0.460 45.565 45.100 0.007 0.000 0.972 120 G HN 0.523 nan 8.290 nan 0.000 0.557 121 N N -0.270 118.429 118.700 -0.001 0.000 2.494 121 N HA 0.197 4.933 4.740 -0.007 0.000 0.182 121 N C 0.749 176.273 175.510 0.024 0.000 1.076 121 N CA 0.467 53.511 53.050 -0.010 0.000 0.908 121 N CB 0.195 38.662 38.487 -0.034 0.000 0.967 121 N HN 0.443 nan 8.380 nan 0.000 0.449 122 V N 2.928 122.868 119.914 0.043 0.000 2.434 122 V HA 0.064 4.180 4.120 -0.007 0.000 0.281 122 V C -2.152 173.997 176.094 0.092 0.000 1.005 122 V CA -1.071 61.251 62.300 0.037 0.000 1.089 122 V CB 0.017 31.848 31.823 0.014 0.000 0.978 122 V HN 0.001 nan 8.190 nan 0.000 0.474 123 P HA 0.247 nan 4.420 nan 0.000 0.282 123 P C -0.402 176.676 177.300 -0.369 0.000 1.262 123 P CA -0.074 62.986 63.100 -0.066 0.000 0.773 123 P CB 1.035 32.751 31.700 0.028 0.000 0.879 124 V N 3.010 122.370 119.914 -0.923 0.000 2.539 124 V HA 0.592 4.707 4.120 -0.007 0.000 0.292 124 V C -0.624 175.218 176.094 -0.420 0.000 1.045 124 V CA -0.582 61.394 62.300 -0.541 0.000 0.945 124 V CB 0.871 32.442 31.823 -0.420 0.000 0.993 124 V HN 0.142 nan 8.190 nan 0.000 0.464 125 L N 3.546 124.628 121.223 -0.234 0.000 2.286 125 L HA 0.652 4.987 4.340 -0.007 0.000 0.265 125 L C -0.102 176.709 176.870 -0.099 0.000 1.012 125 L CA -0.523 54.247 54.840 -0.116 0.000 0.818 125 L CB 1.398 43.423 42.059 -0.056 0.000 1.337 125 L HN 0.836 nan 8.230 nan 0.000 0.438 126 N N -0.192 118.512 118.700 0.007 0.000 2.442 126 N HA 0.560 5.295 4.740 -0.007 0.000 0.274 126 N C -0.122 175.458 175.510 0.116 0.000 1.002 126 N CA -0.139 52.916 53.050 0.008 0.000 0.910 126 N CB 1.978 40.480 38.487 0.025 0.000 1.244 126 N HN 0.681 nan 8.380 nan 0.000 0.492 127 A N 2.053 124.867 122.820 -0.010 0.000 2.195 127 A HA 0.516 4.832 4.320 -0.007 0.000 0.210 127 A C 0.737 178.112 177.584 -0.348 0.000 1.165 127 A CA 0.605 52.682 52.037 0.067 0.000 0.806 127 A CB -0.303 18.639 19.000 -0.096 0.000 0.847 127 A HN 0.873 nan 8.150 nan 0.000 0.482 128 G N 0.649 109.257 108.800 -0.319 0.000 2.026 128 G HA2 0.363 4.318 3.960 -0.007 0.000 0.208 128 G HA3 0.363 4.318 3.960 -0.007 0.000 0.208 128 G C -1.291 173.502 174.900 -0.178 0.000 1.640 128 G CA -0.001 44.864 45.100 -0.391 0.000 0.946 128 G HN 0.308 nan 8.290 nan 0.000 0.709 129 D N 1.487 121.834 120.400 -0.088 0.000 2.963 129 D HA 0.519 5.155 4.640 -0.007 0.000 0.361 129 D C 1.053 177.345 176.300 -0.013 0.000 1.317 129 D CA 0.421 54.400 54.000 -0.035 0.000 0.832 129 D CB 0.322 41.100 40.800 -0.037 0.000 1.135 129 D HN 1.914 nan 8.370 nan 0.000 0.476 130 G N 1.223 110.011 108.800 -0.020 0.000 2.568 130 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.222 130 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.222 130 G C 0.819 175.715 174.900 -0.007 0.000 1.321 130 G CA 0.108 45.203 45.100 -0.009 0.000 0.893 130 G HN 0.662 nan 8.290 nan 0.000 0.569 131 S N 0.438 116.137 115.700 -0.002 0.000 2.595 131 S HA -0.059 4.407 4.470 -0.007 0.000 0.235 131 S C 1.676 176.254 174.600 -0.036 0.000 0.974 131 S CA 1.559 59.751 58.200 -0.014 0.000 0.942 131 S CB -0.105 63.103 63.200 0.014 0.000 0.766 131 S HN 0.917 nan 8.310 nan 0.000 0.536 132 N N 1.790 120.480 118.700 -0.018 0.000 2.073 132 N HA -0.023 4.713 4.740 -0.007 0.000 0.190 132 N C 0.445 175.958 175.510 0.004 0.000 1.075 132 N CA 1.268 54.310 53.050 -0.013 0.000 0.866 132 N CB -0.136 38.346 38.487 -0.008 0.000 1.051 132 N HN 0.351 nan 8.380 nan 0.000 0.437 133 Q N -1.185 118.631 119.800 0.026 0.000 2.445 133 Q HA 0.294 4.629 4.340 -0.007 0.000 0.281 133 Q C -1.122 174.964 176.000 0.143 0.000 1.101 133 Q CA -0.468 55.378 55.803 0.071 0.000 0.833 133 Q CB 1.823 30.599 28.738 0.064 0.000 1.416 133 Q HN 0.576 nan 8.270 nan 0.000 0.451 134 H N 0.830 119.921 119.070 0.034 0.000 3.233 134 H HA 0.137 4.690 4.556 -0.006 0.000 0.351 134 H C -2.328 173.041 175.328 0.068 0.000 1.551 134 H CA -1.157 54.922 56.048 0.053 0.000 1.545 134 H CB 0.536 30.329 29.762 0.051 0.000 2.269 134 H HN 0.269 nan 8.280 nan 0.000 0.701 135 P HA -0.191 nan 4.420 nan 0.000 0.211 135 P C 1.550 178.885 177.300 0.058 0.000 1.179 135 P CA 2.621 65.791 63.100 0.117 0.000 0.910 135 P CB -0.047 31.734 31.700 0.136 0.000 0.785 136 T N -2.363 112.250 114.554 0.099 0.000 2.714 136 T HA -0.284 4.061 4.350 -0.007 0.000 0.268 136 T C 2.096 176.735 174.700 -0.103 0.000 1.036 136 T CA 1.968 64.076 62.100 0.012 0.000 1.148 136 T CB -1.072 67.804 68.868 0.014 0.000 0.856 136 T HN 0.050 nan 8.240 nan 0.000 0.462 137 Q N 1.150 120.777 119.800 -0.289 0.000 1.942 137 Q HA -0.042 4.293 4.340 -0.007 0.000 0.203 137 Q C 2.620 178.562 176.000 -0.097 0.000 0.987 137 Q CA 2.518 58.132 55.803 -0.314 0.000 0.844 137 Q CB -1.284 27.043 28.738 -0.685 0.000 0.911 137 Q HN 0.510 nan 8.270 nan 0.000 0.423 138 T N 0.875 115.382 114.554 -0.078 0.000 2.714 138 T HA -0.189 4.157 4.350 -0.007 0.000 0.268 138 T C 1.661 176.380 174.700 0.032 0.000 1.036 138 T CA 1.519 63.620 62.100 0.000 0.000 1.148 138 T CB -0.361 68.513 68.868 0.011 0.000 0.856 138 T HN 0.220 nan 8.240 nan 0.000 0.462 139 L N 0.442 121.684 121.223 0.031 0.000 2.027 139 L HA -0.089 4.247 4.340 -0.007 0.000 0.206 139 L C 2.398 179.329 176.870 0.102 0.000 1.074 139 L CA 1.223 56.103 54.840 0.066 0.000 0.745 139 L CB -0.554 41.535 42.059 0.051 0.000 0.898 139 L HN 0.362 nan 8.230 nan 0.000 0.433 140 L N -2.819 118.446 121.223 0.070 0.000 2.141 140 L HA -0.093 4.243 4.340 -0.007 0.000 0.209 140 L C 1.880 178.870 176.870 0.199 0.000 1.094 140 L CA 1.553 56.470 54.840 0.128 0.000 0.763 140 L CB -1.029 41.065 42.059 0.058 0.000 0.908 140 L HN 0.118 nan 8.230 nan 0.000 0.437 141 D N 0.826 121.323 120.400 0.163 0.000 2.078 141 D HA -0.177 4.459 4.640 -0.007 0.000 0.193 141 D C 2.361 178.749 176.300 0.146 0.000 0.990 141 D CA 1.781 55.907 54.000 0.210 0.000 0.827 141 D CB -0.347 40.595 40.800 0.237 0.000 0.975 141 D HN 0.391 nan 8.370 nan 0.000 0.451 142 L N 0.213 121.488 121.223 0.085 0.000 1.951 142 L HA -0.241 4.095 4.340 -0.007 0.000 0.222 142 L C 2.593 179.482 176.870 0.032 0.000 1.078 142 L CA 1.502 56.347 54.840 0.009 0.000 0.778 142 L CB -0.515 41.538 42.059 -0.011 0.000 0.893 142 L HN -0.001 nan 8.230 nan 0.000 0.436 143 F N 0.221 120.163 119.950 -0.013 0.000 2.154 143 F HA -0.311 4.211 4.527 -0.007 0.000 0.301 143 F C 2.410 178.219 175.800 0.016 0.000 1.087 143 F CA 2.230 60.234 58.000 0.006 0.000 1.274 143 F CB -0.456 38.574 39.000 0.049 0.000 1.009 143 F HN 0.007 nan 8.300 nan 0.000 0.485 144 T N 1.471 116.134 114.554 0.181 0.000 2.867 144 T HA -0.126 4.220 4.350 -0.007 0.000 0.268 144 T C 2.009 176.651 174.700 -0.095 0.000 1.057 144 T CA 1.723 63.881 62.100 0.098 0.000 1.136 144 T CB -0.392 68.645 68.868 0.282 0.000 0.874 144 T HN 0.329 nan 8.240 nan 0.000 0.466 145 I N 1.065 121.586 120.570 -0.082 0.000 2.361 145 I HA -0.173 3.993 4.170 -0.007 0.000 0.251 145 I C 2.798 178.779 176.117 -0.226 0.000 1.133 145 I CA 1.179 62.397 61.300 -0.136 0.000 1.413 145 I CB -0.446 37.484 38.000 -0.117 0.000 1.073 145 I HN 0.291 nan 8.210 nan 0.000 0.424 146 Q N 1.402 121.029 119.800 -0.288 0.000 2.083 146 Q HA -0.255 4.080 4.340 -0.007 0.000 0.198 146 Q C 2.071 177.836 176.000 -0.391 0.000 0.969 146 Q CA 1.685 57.291 55.803 -0.328 0.000 0.838 146 Q CB 0.010 28.540 28.738 -0.346 0.000 0.900 146 Q HN 0.385 nan 8.270 nan 0.000 0.436 147 E N 0.358 120.231 120.200 -0.545 0.000 2.160 147 E HA -0.155 4.191 4.350 -0.007 0.000 0.195 147 E C 1.761 178.153 176.600 -0.346 0.000 0.991 147 E CA 2.197 58.322 56.400 -0.459 0.000 0.810 147 E CB -0.193 29.265 29.700 -0.404 0.000 0.742 147 E HN 0.593 nan 8.360 nan 0.000 0.466 148 T N -2.477 111.853 114.554 -0.374 0.000 2.904 148 T HA -0.017 4.329 4.350 -0.007 0.000 0.243 148 T C 1.645 176.166 174.700 -0.298 0.000 1.024 148 T CA 0.436 62.278 62.100 -0.430 0.000 1.158 148 T CB -0.229 68.317 68.868 -0.536 0.000 0.867 148 T HN 0.006 nan 8.240 nan 0.000 0.429 149 Q N 0.966 120.623 119.800 -0.237 0.000 2.354 149 Q HA 0.301 4.637 4.340 -0.007 0.000 0.203 149 Q C 2.085 177.994 176.000 -0.152 0.000 0.933 149 Q CA 1.065 56.762 55.803 -0.176 0.000 0.901 149 Q CB -0.186 28.462 28.738 -0.150 0.000 1.007 149 Q HN 0.851 nan 8.270 nan 0.000 0.495 150 G N 1.733 110.433 108.800 -0.167 0.000 2.258 150 G HA2 -0.249 3.706 3.960 -0.007 0.000 0.233 150 G HA3 -0.249 3.706 3.960 -0.007 0.000 0.233 150 G C 0.273 175.106 174.900 -0.111 0.000 1.006 150 G CA 0.302 45.321 45.100 -0.134 0.000 0.620 150 G HN 0.358 nan 8.290 nan 0.000 0.511 151 R N 0.277 120.708 120.500 -0.115 0.000 2.651 151 R HA 0.647 4.983 4.340 -0.007 0.000 0.278 151 R C 0.225 176.453 176.300 -0.119 0.000 1.010 151 R CA -0.915 55.132 56.100 -0.088 0.000 0.896 151 R CB 0.747 31.011 30.300 -0.059 0.000 1.211 151 R HN 0.256 nan 8.270 nan 0.000 0.456 152 L N 0.861 122.015 121.223 -0.115 0.000 2.446 152 L HA 0.053 4.389 4.340 -0.007 0.000 0.219 152 L C 0.806 177.624 176.870 -0.087 0.000 1.116 152 L CA 0.519 55.224 54.840 -0.226 0.000 0.844 152 L CB -0.214 41.479 42.059 -0.610 0.000 0.970 152 L HN 0.709 nan 8.230 nan 0.000 0.457 153 D N -1.073 119.334 120.400 0.011 0.000 2.340 153 D HA -0.025 4.610 4.640 -0.007 0.000 0.251 153 D C -0.271 175.990 176.300 -0.065 0.000 1.080 153 D CA -0.475 53.540 54.000 0.026 0.000 0.971 153 D CB 0.718 41.551 40.800 0.055 0.000 1.137 153 D HN -0.106 nan 8.370 nan 0.000 0.475 154 N N -0.188 118.457 118.700 -0.091 0.000 2.686 154 N HA -0.164 4.572 4.740 -0.007 0.000 0.261 154 N C -0.960 174.401 175.510 -0.248 0.000 1.001 154 N CA 0.585 53.534 53.050 -0.167 0.000 0.764 154 N CB -1.113 37.298 38.487 -0.127 0.000 0.898 154 N HN 0.480 nan 8.380 nan 0.000 0.544 155 L N 0.579 121.632 121.223 -0.283 0.000 2.346 155 L HA 0.314 4.649 4.340 -0.007 0.000 0.274 155 L C 0.512 177.166 176.870 -0.359 0.000 1.007 155 L CA -0.781 53.886 54.840 -0.287 0.000 0.818 155 L CB 1.676 43.603 42.059 -0.219 0.000 1.284 155 L HN 0.139 nan 8.230 nan 0.000 0.424 156 H N 3.124 122.131 119.070 -0.105 0.000 2.652 156 H HA 0.199 4.751 4.556 -0.008 0.000 0.233 156 H C -0.251 175.059 175.328 -0.029 0.000 1.762 156 H CA -0.277 55.744 56.048 -0.045 0.000 1.285 156 H CB 0.261 30.077 29.762 0.091 0.000 1.668 156 H HN 0.332 nan 8.280 nan 0.000 0.550 157 V N 0.042 119.889 119.914 -0.113 0.000 2.924 157 V HA 0.681 4.796 4.120 -0.007 0.000 0.305 157 V C 0.564 176.730 176.094 0.120 0.000 1.073 157 V CA -0.787 61.464 62.300 -0.081 0.000 1.098 157 V CB 1.176 32.807 31.823 -0.320 0.000 1.000 157 V HN 0.608 nan 8.190 nan 0.000 0.484 158 A N 5.180 128.134 122.820 0.222 0.000 2.488 158 A HA 0.860 5.176 4.320 -0.007 0.000 0.298 158 A C -0.778 177.012 177.584 0.343 0.000 1.044 158 A CA -0.796 51.449 52.037 0.347 0.000 0.693 158 A CB 1.687 20.870 19.000 0.305 0.000 1.272 158 A HN 0.926 nan 8.150 nan 0.000 0.402 159 M N 2.957 122.805 119.600 0.414 0.000 2.151 159 M HA 0.460 4.936 4.480 -0.007 0.000 0.290 159 M C -0.966 175.519 176.300 0.310 0.000 0.965 159 M CA -0.558 54.963 55.300 0.368 0.000 0.930 159 M CB 1.921 34.712 32.600 0.318 0.000 1.560 159 M HN 0.402 nan 8.290 nan 0.000 0.438 160 V N 1.559 121.637 119.914 0.273 0.000 2.850 160 V HA 1.016 5.131 4.120 -0.007 0.000 0.315 160 V C 0.647 176.831 176.094 0.151 0.000 1.064 160 V CA 0.087 62.511 62.300 0.207 0.000 0.979 160 V CB 1.394 33.354 31.823 0.228 0.000 1.039 160 V HN 1.111 nan 8.190 nan 0.000 0.452 161 G N 2.443 111.270 108.800 0.044 0.000 2.545 161 G HA2 -0.120 3.836 3.960 -0.007 0.000 0.211 161 G HA3 -0.120 3.836 3.960 -0.007 0.000 0.211 161 G C -0.839 174.043 174.900 -0.030 0.000 1.167 161 G CA 0.144 45.260 45.100 0.026 0.000 1.151 161 G HN 0.878 nan 8.290 nan 0.000 0.581 162 D N 1.664 122.101 120.400 0.061 0.000 2.485 162 D HA 0.577 5.212 4.640 -0.007 0.000 0.229 162 D C 1.780 178.138 176.300 0.096 0.000 1.101 162 D CA -0.414 53.637 54.000 0.084 0.000 0.906 162 D CB 0.125 41.022 40.800 0.162 0.000 1.019 162 D HN 0.400 nan 8.370 nan 0.000 0.516 163 L N 2.715 123.935 121.223 -0.005 0.000 2.131 163 L HA 0.015 4.351 4.340 -0.007 0.000 0.206 163 L C 2.404 179.219 176.870 -0.092 0.000 1.087 163 L CA 0.308 55.097 54.840 -0.085 0.000 0.767 163 L CB -0.358 41.533 42.059 -0.279 0.000 0.917 163 L HN 0.349 nan 8.230 nan 0.000 0.441 164 K N 0.711 121.041 120.400 -0.118 0.000 2.015 164 K HA -0.241 4.074 4.320 -0.007 0.000 0.216 164 K C 1.924 178.450 176.600 -0.123 0.000 1.052 164 K CA 2.328 58.467 56.287 -0.247 0.000 0.937 164 K CB -0.210 32.064 32.500 -0.377 0.000 0.719 164 K HN 0.242 nan 8.250 nan 0.000 0.446 165 Y N -0.611 119.798 120.300 0.182 0.000 2.507 165 Y HA 0.259 4.806 4.550 -0.005 0.000 0.263 165 Y C 1.139 177.106 175.900 0.112 0.000 1.093 165 Y CA -0.175 58.020 58.100 0.159 0.000 1.285 165 Y CB 0.077 38.583 38.460 0.077 0.000 1.115 165 Y HN 0.074 nan 8.280 nan 0.000 0.533 166 G N 2.366 111.354 108.800 0.313 0.000 2.151 166 G HA2 -0.075 3.881 3.960 -0.007 0.000 0.269 166 G HA3 -0.075 3.881 3.960 -0.007 0.000 0.269 166 G C 0.809 175.751 174.900 0.070 0.000 1.069 166 G CA -0.256 44.966 45.100 0.203 0.000 1.080 166 G HN 0.531 nan 8.290 nan 0.000 0.405 167 R N 1.685 122.182 120.500 -0.005 0.000 2.120 167 R HA -0.135 4.201 4.340 -0.007 0.000 0.234 167 R C 2.371 178.677 176.300 0.011 0.000 1.123 167 R CA 1.718 57.762 56.100 -0.093 0.000 0.975 167 R CB -0.881 29.416 30.300 -0.005 0.000 0.866 167 R HN 0.559 nan 8.270 nan 0.000 0.446 168 T N -0.686 113.935 114.554 0.111 0.000 2.904 168 T HA 0.009 4.354 4.350 -0.007 0.000 0.267 168 T C 2.073 176.853 174.700 0.133 0.000 1.059 168 T CA 0.965 63.156 62.100 0.152 0.000 1.137 168 T CB -0.338 68.693 68.868 0.271 0.000 0.879 168 T HN 0.069 nan 8.240 nan 0.000 0.467 169 V N 1.391 121.418 119.914 0.189 0.000 2.548 169 V HA -0.091 4.024 4.120 -0.007 0.000 0.249 169 V C 2.546 178.712 176.094 0.119 0.000 1.055 169 V CA 1.471 63.850 62.300 0.132 0.000 1.065 169 V CB -0.872 31.056 31.823 0.176 0.000 0.681 169 V HN 0.511 nan 8.190 nan 0.000 0.462 170 H N 1.229 120.261 119.070 -0.062 0.000 2.284 170 H HA -0.066 4.486 4.556 -0.007 0.000 0.304 170 H C 2.647 177.937 175.328 -0.063 0.000 1.069 170 H CA 1.611 57.602 56.048 -0.094 0.000 1.327 170 H CB -1.063 28.689 29.762 -0.016 0.000 1.387 170 H HN 0.564 nan 8.280 nan 0.000 0.498 171 S N 1.097 116.874 115.700 0.128 0.000 2.387 171 S HA -0.189 4.276 4.470 -0.007 0.000 0.230 171 S C 2.204 176.823 174.600 0.031 0.000 1.035 171 S CA 1.426 59.667 58.200 0.068 0.000 1.014 171 S CB -0.770 62.465 63.200 0.057 0.000 0.836 171 S HN 0.244 nan 8.310 nan 0.000 0.466 172 L N 2.441 123.655 121.223 -0.014 0.000 2.012 172 L HA -0.074 4.262 4.340 -0.007 0.000 0.210 172 L C 2.427 179.313 176.870 0.026 0.000 1.073 172 L CA 2.399 57.207 54.840 -0.053 0.000 0.748 172 L CB -1.677 40.236 42.059 -0.242 0.000 0.891 172 L HN 0.357 nan 8.230 nan 0.000 0.431 173 T N -0.500 114.068 114.554 0.023 0.000 2.595 173 T HA -0.234 4.111 4.350 -0.007 0.000 0.264 173 T C 1.789 176.484 174.700 -0.010 0.000 1.058 173 T CA 1.626 63.727 62.100 0.002 0.000 1.166 173 T CB -0.375 68.346 68.868 -0.246 0.000 0.863 173 T HN 0.399 nan 8.240 nan 0.000 0.415 174 Q N 0.841 120.623 119.800 -0.031 0.000 2.165 174 Q HA -0.249 4.086 4.340 -0.007 0.000 0.215 174 Q C 2.619 178.665 176.000 0.076 0.000 1.010 174 Q CA 2.162 57.971 55.803 0.009 0.000 0.896 174 Q CB -0.773 27.988 28.738 0.038 0.000 0.956 174 Q HN 0.641 nan 8.270 nan 0.000 0.413 175 A N 0.068 122.951 122.820 0.104 0.000 1.930 175 A HA -0.029 4.286 4.320 -0.007 0.000 0.215 175 A C 2.201 179.941 177.584 0.261 0.000 1.176 175 A CA 0.684 52.822 52.037 0.168 0.000 0.632 175 A CB -0.426 18.650 19.000 0.127 0.000 0.819 175 A HN 0.300 nan 8.150 nan 0.000 0.445 176 L N -0.731 120.622 121.223 0.218 0.000 2.376 176 L HA -0.043 4.292 4.340 -0.007 0.000 0.219 176 L C 2.690 179.801 176.870 0.402 0.000 1.133 176 L CA 0.676 55.676 54.840 0.267 0.000 0.816 176 L CB -0.219 41.989 42.059 0.249 0.000 0.933 176 L HN 0.398 nan 8.230 nan 0.000 0.449 177 A N -0.274 122.731 122.820 0.309 0.000 2.167 177 A HA -0.094 4.221 4.320 -0.007 0.000 0.214 177 A C 2.154 179.851 177.584 0.189 0.000 1.151 177 A CA 0.753 52.927 52.037 0.227 0.000 0.735 177 A CB -0.215 18.837 19.000 0.087 0.000 0.802 177 A HN 0.297 nan 8.150 nan 0.000 0.467 178 K N -1.134 119.416 120.400 0.250 0.000 2.365 178 K HA 0.052 4.367 4.320 -0.007 0.000 0.199 178 K C -0.497 176.007 176.600 -0.161 0.000 1.045 178 K CA 0.380 56.704 56.287 0.061 0.000 0.962 178 K CB -0.056 32.497 32.500 0.087 0.000 0.759 178 K HN 0.473 nan 8.250 nan 0.000 0.469 179 F N 1.065 121.045 119.950 0.049 0.000 2.411 179 F HA 0.200 4.722 4.527 -0.007 0.000 0.324 179 F C 0.596 176.412 175.800 0.026 0.000 1.086 179 F CA -1.394 56.624 58.000 0.030 0.000 1.028 179 F CB 0.541 39.553 39.000 0.020 0.000 1.284 179 F HN -0.198 nan 8.300 nan 0.000 0.501 180 D N 0.700 121.188 120.400 0.147 0.000 2.280 180 D HA 0.392 5.028 4.640 -0.007 0.000 0.243 180 D C 0.115 176.446 176.300 0.053 0.000 1.129 180 D CA 0.382 54.426 54.000 0.073 0.000 0.848 180 D CB 1.275 42.092 40.800 0.029 0.000 1.107 180 D HN 0.783 nan 8.370 nan 0.000 0.471 181 G N 3.075 111.899 108.800 0.039 0.000 2.815 181 G HA2 -0.212 3.743 3.960 -0.007 0.000 0.234 181 G HA3 -0.212 3.743 3.960 -0.007 0.000 0.234 181 G C -0.570 174.304 174.900 -0.043 0.000 0.971 181 G CA -0.680 44.418 45.100 -0.002 0.000 1.124 181 G HN 0.502 nan 8.290 nan 0.000 0.435 182 N N 0.203 118.883 118.700 -0.033 0.000 2.478 182 N HA 0.472 5.207 4.740 -0.007 0.000 0.291 182 N C -0.395 174.988 175.510 -0.211 0.000 1.090 182 N CA -0.864 52.078 53.050 -0.181 0.000 0.911 182 N CB 2.033 40.404 38.487 -0.192 0.000 1.546 182 N HN 0.696 nan 8.380 nan 0.000 0.500 183 R N 2.323 122.614 120.500 -0.348 0.000 2.215 183 R HA 0.440 4.775 4.340 -0.007 0.000 0.336 183 R C -1.258 174.686 176.300 -0.593 0.000 0.996 183 R CA -0.189 55.721 56.100 -0.316 0.000 0.847 183 R CB -0.052 30.143 30.300 -0.175 0.000 1.127 183 R HN 0.314 nan 8.270 nan 0.000 0.465 184 F N 5.113 124.830 119.950 -0.389 0.000 2.405 184 F HA 0.345 4.868 4.527 -0.008 0.000 0.355 184 F C -0.399 175.005 175.800 -0.660 0.000 1.121 184 F CA -0.365 57.386 58.000 -0.416 0.000 1.112 184 F CB 0.885 39.694 39.000 -0.319 0.000 1.126 184 F HN 0.427 nan 8.300 nan 0.000 0.481 185 Y N 3.076 123.409 120.300 0.056 0.000 2.341 185 Y HA 0.443 4.989 4.550 -0.008 0.000 0.337 185 Y C -0.631 175.473 175.900 0.341 0.000 1.014 185 Y CA -0.981 57.205 58.100 0.144 0.000 1.111 185 Y CB 1.021 39.641 38.460 0.266 0.000 1.194 185 Y HN 0.337 nan 8.280 nan 0.000 0.462 186 F N 4.450 124.667 119.950 0.443 0.000 2.319 186 F HA 0.392 4.915 4.527 -0.006 0.000 0.356 186 F C -0.339 175.627 175.800 0.276 0.000 1.100 186 F CA -1.835 56.330 58.000 0.276 0.000 1.220 186 F CB -0.018 39.069 39.000 0.144 0.000 1.506 186 F HN 0.351 nan 8.300 nan 0.000 0.512 187 I N 3.039 123.892 120.570 0.472 0.000 2.256 187 I HA 0.572 4.738 4.170 -0.007 0.000 0.294 187 I C 0.224 176.463 176.117 0.204 0.000 1.127 187 I CA -0.010 61.522 61.300 0.387 0.000 1.247 187 I CB 0.015 38.228 38.000 0.354 0.000 1.460 187 I HN 0.509 nan 8.210 nan 0.000 0.511 188 A N 6.455 129.291 122.820 0.028 0.000 2.612 188 A HA 0.812 5.127 4.320 -0.007 0.000 0.293 188 A C -2.885 174.432 177.584 -0.444 0.000 1.075 188 A CA -1.500 50.281 52.037 -0.427 0.000 0.680 188 A CB 1.070 19.936 19.000 -0.224 0.000 1.279 188 A HN 0.274 nan 8.150 nan 0.000 0.411 189 P HA 0.057 nan 4.420 nan 0.000 0.267 189 P C -0.154 177.097 177.300 -0.082 0.000 1.201 189 P CA 0.173 63.115 63.100 -0.262 0.000 0.775 189 P CB 0.475 32.038 31.700 -0.229 0.000 0.854 190 D N 1.131 121.539 120.400 0.014 0.000 2.363 190 D HA -0.027 4.608 4.640 -0.007 0.000 0.226 190 D C 1.333 177.641 176.300 0.013 0.000 1.020 190 D CA 0.586 54.599 54.000 0.023 0.000 0.892 190 D CB 0.196 41.027 40.800 0.051 0.000 0.900 190 D HN 0.344 nan 8.370 nan 0.000 0.531 191 A N 0.110 122.939 122.820 0.016 0.000 2.147 191 A HA 0.132 4.448 4.320 -0.007 0.000 0.211 191 A C 1.547 179.162 177.584 0.051 0.000 1.160 191 A CA 0.202 52.264 52.037 0.041 0.000 0.781 191 A CB 0.238 19.274 19.000 0.060 0.000 0.842 191 A HN 0.157 nan 8.150 nan 0.000 0.475 192 L N -0.313 120.913 121.223 0.004 0.000 3.347 192 L HA 0.358 4.694 4.340 -0.007 0.000 0.306 192 L C 0.518 177.337 176.870 -0.085 0.000 1.301 192 L CA -0.408 54.435 54.840 0.006 0.000 0.985 192 L CB 0.388 42.472 42.059 0.042 0.000 1.400 192 L HN 0.290 nan 8.230 nan 0.000 0.601 193 A N 0.580 123.343 122.820 -0.095 0.000 2.407 193 A HA 0.347 4.663 4.320 -0.007 0.000 0.248 193 A C 0.392 177.847 177.584 -0.215 0.000 1.082 193 A CA -0.416 51.547 52.037 -0.123 0.000 0.785 193 A CB 0.311 19.276 19.000 -0.058 0.000 1.020 193 A HN 0.296 nan 8.150 nan 0.000 0.489 194 M N 3.307 122.717 119.600 -0.318 0.000 2.234 194 M HA -0.011 4.465 4.480 -0.007 0.000 0.409 194 M C -1.838 174.199 176.300 -0.438 0.000 1.378 194 M CA -1.228 53.760 55.300 -0.519 0.000 0.815 194 M CB -0.332 31.835 32.600 -0.721 0.000 1.971 194 M HN 0.427 nan 8.290 nan 0.000 0.506 195 P HA -0.038 nan 4.420 nan 0.000 0.264 195 P C -0.005 177.053 177.300 -0.403 0.000 1.236 195 P CA -0.007 62.896 63.100 -0.329 0.000 0.811 195 P CB 0.629 32.232 31.700 -0.162 0.000 0.840 196 Q N 6.406 126.075 119.800 -0.219 0.000 2.191 196 Q HA -0.305 4.030 4.340 -0.007 0.000 0.220 196 Q C 1.804 177.650 176.000 -0.257 0.000 1.076 196 Q CA 3.083 58.774 55.803 -0.187 0.000 0.945 196 Q CB -1.954 26.754 28.738 -0.050 0.000 1.081 196 Q HN 0.630 nan 8.270 nan 0.000 0.460 197 Y N -1.117 119.097 120.300 -0.143 0.000 2.172 197 Y HA -0.248 4.298 4.550 -0.008 0.000 0.280 197 Y C 2.077 177.881 175.900 -0.160 0.000 1.209 197 Y CA 1.632 59.659 58.100 -0.122 0.000 1.171 197 Y CB -0.837 37.568 38.460 -0.091 0.000 0.965 197 Y HN 0.278 nan 8.280 nan 0.000 0.520 198 I N 0.388 120.178 120.570 -1.301 0.000 2.394 198 I HA -0.241 3.924 4.170 -0.007 0.000 0.251 198 I C 2.415 178.166 176.117 -0.610 0.000 1.136 198 I CA 0.917 61.671 61.300 -0.909 0.000 1.425 198 I CB -0.299 37.100 38.000 -1.002 0.000 1.079 198 I HN 0.326 nan 8.210 nan 0.000 0.425 199 L N 0.291 121.141 121.223 -0.621 0.000 2.079 199 L HA -0.243 4.093 4.340 -0.007 0.000 0.210 199 L C 2.094 178.678 176.870 -0.475 0.000 1.081 199 L CA 1.249 55.647 54.840 -0.737 0.000 0.752 199 L CB -0.780 40.869 42.059 -0.683 0.000 0.896 199 L HN 0.307 nan 8.230 nan 0.000 0.433 200 D N -0.006 120.234 120.400 -0.267 0.000 2.097 200 D HA -0.219 4.417 4.640 -0.007 0.000 0.197 200 D C 2.054 178.299 176.300 -0.093 0.000 0.984 200 D CA 1.314 55.253 54.000 -0.101 0.000 0.826 200 D CB -0.298 40.475 40.800 -0.044 0.000 0.973 200 D HN 0.248 nan 8.370 nan 0.000 0.460 201 M N 0.537 120.052 119.600 -0.142 0.000 2.146 201 M HA -0.184 4.291 4.480 -0.007 0.000 0.256 201 M C 1.619 177.857 176.300 -0.105 0.000 1.075 201 M CA 1.608 56.842 55.300 -0.110 0.000 1.082 201 M CB -0.443 32.069 32.600 -0.147 0.000 1.355 201 M HN -0.005 nan 8.290 nan 0.000 0.402 202 L N -1.132 119.983 121.223 -0.179 0.000 2.162 202 L HA -0.061 4.274 4.340 -0.007 0.000 0.205 202 L C 2.086 179.030 176.870 0.123 0.000 1.086 202 L CA 0.774 55.554 54.840 -0.100 0.000 0.778 202 L CB -1.053 40.829 42.059 -0.296 0.000 0.928 202 L HN 0.280 nan 8.230 nan 0.000 0.446 203 D N 0.706 121.210 120.400 0.173 0.000 2.097 203 D HA -0.190 4.446 4.640 -0.007 0.000 0.195 203 D C 1.987 178.371 176.300 0.140 0.000 0.989 203 D CA 1.309 55.492 54.000 0.306 0.000 0.827 203 D CB 0.131 41.098 40.800 0.278 0.000 0.966 203 D HN 0.314 nan 8.370 nan 0.000 0.456 204 E N -0.009 120.237 120.200 0.076 0.000 2.347 204 E HA -0.052 4.293 4.350 -0.007 0.000 0.196 204 E C 1.496 178.121 176.600 0.041 0.000 1.008 204 E CA 0.387 56.815 56.400 0.047 0.000 0.852 204 E CB 0.227 29.944 29.700 0.028 0.000 0.783 204 E HN 0.160 nan 8.360 nan 0.000 0.505 205 K N -0.296 120.131 120.400 0.045 0.000 2.404 205 K HA 0.059 4.375 4.320 -0.007 0.000 0.194 205 K C 0.501 177.135 176.600 0.057 0.000 1.023 205 K CA 0.355 56.666 56.287 0.041 0.000 1.094 205 K CB 0.767 33.285 32.500 0.031 0.000 0.841 205 K HN 0.145 nan 8.250 nan 0.000 0.523 206 G N 2.529 111.373 108.800 0.073 0.000 2.350 206 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.298 206 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.298 206 G C -0.143 174.806 174.900 0.080 0.000 1.037 206 G CA -0.056 45.083 45.100 0.065 0.000 1.074 206 G HN 0.130 nan 8.290 nan 0.000 0.511 207 I N 0.266 120.919 120.570 0.138 0.000 2.460 207 I HA 0.633 4.798 4.170 -0.007 0.000 0.298 207 I C 0.876 177.110 176.117 0.195 0.000 0.989 207 I CA -1.109 60.300 61.300 0.182 0.000 1.173 207 I CB 1.586 39.712 38.000 0.209 0.000 1.338 207 I HN 0.428 nan 8.210 nan 0.000 0.456 208 A N 8.133 131.027 122.820 0.123 0.000 2.396 208 A HA 0.507 4.823 4.320 -0.007 0.000 0.279 208 A C -0.482 177.134 177.584 0.054 0.000 1.165 208 A CA -0.348 51.684 52.037 -0.008 0.000 0.824 208 A CB 0.085 19.058 19.000 -0.046 0.000 1.100 208 A HN 0.782 nan 8.150 nan 0.000 0.516 209 W N 1.222 122.431 121.300 -0.151 0.000 3.042 209 W HA 0.743 5.399 4.660 -0.007 0.000 0.342 209 W C -0.718 175.638 176.519 -0.271 0.000 1.240 209 W CA -0.309 56.859 57.345 -0.295 0.000 1.166 209 W CB 0.933 30.182 29.460 -0.353 0.000 1.469 209 W HN 1.303 nan 8.180 nan 0.000 0.579 210 S N 0.196 115.935 115.700 0.065 0.000 2.633 210 S HA 0.615 5.080 4.470 -0.007 0.000 0.271 210 S C -1.586 173.037 174.600 0.039 0.000 1.112 210 S CA -0.991 57.228 58.200 0.031 0.000 0.828 210 S CB 1.324 64.444 63.200 -0.133 0.000 1.086 210 S HN 0.606 nan 8.310 nan 0.000 0.461 211 L N 1.554 122.795 121.223 0.030 0.000 2.376 211 L HA 0.757 5.093 4.340 -0.007 0.000 0.267 211 L C -0.009 176.742 176.870 -0.200 0.000 1.035 211 L CA -1.012 53.884 54.840 0.094 0.000 0.800 211 L CB 0.973 43.145 42.059 0.189 0.000 1.290 211 L HN 0.734 nan 8.230 nan 0.000 0.462 212 H N -1.164 118.039 119.070 0.221 0.000 3.037 212 H HA 0.252 4.804 4.556 -0.008 0.000 0.355 212 H C -0.302 175.148 175.328 0.202 0.000 1.263 212 H CA -0.536 55.618 56.048 0.176 0.000 1.129 212 H CB 2.275 32.134 29.762 0.162 0.000 1.861 212 H HN 0.495 nan 8.280 nan 0.000 0.546 213 S N 0.209 116.097 115.700 0.313 0.000 2.412 213 S HA 0.095 4.560 4.470 -0.007 0.000 0.223 213 S C 0.300 175.022 174.600 0.203 0.000 1.048 213 S CA 0.291 58.643 58.200 0.254 0.000 0.954 213 S CB 0.444 63.734 63.200 0.151 0.000 0.840 213 S HN 0.396 nan 8.310 nan 0.000 0.503 214 S N 0.353 116.112 115.700 0.098 0.000 2.779 214 S HA 0.439 4.905 4.470 -0.007 0.000 0.293 214 S C 0.920 175.496 174.600 -0.041 0.000 1.150 214 S CA -0.516 57.660 58.200 -0.039 0.000 1.057 214 S CB 0.918 64.057 63.200 -0.101 0.000 1.021 214 S HN 0.281 nan 8.310 nan 0.000 0.485 215 I N 2.345 122.907 120.570 -0.014 0.000 2.317 215 I HA -0.455 3.710 4.170 -0.007 0.000 0.244 215 I C 2.446 178.487 176.117 -0.127 0.000 0.986 215 I CA 1.794 63.064 61.300 -0.050 0.000 1.286 215 I CB -0.445 37.558 38.000 0.005 0.000 0.983 215 I HN 0.744 nan 8.210 nan 0.000 0.422 216 E N 0.398 120.541 120.200 -0.096 0.000 2.245 216 E HA -0.351 3.995 4.350 -0.007 0.000 0.217 216 E C 1.829 178.339 176.600 -0.150 0.000 1.069 216 E CA 2.357 58.700 56.400 -0.094 0.000 0.877 216 E CB -0.375 29.290 29.700 -0.059 0.000 0.757 216 E HN 0.681 nan 8.360 nan 0.000 0.464 217 E N 0.347 120.436 120.200 -0.184 0.000 2.013 217 E HA -0.202 4.144 4.350 -0.007 0.000 0.202 217 E C 2.218 178.621 176.600 -0.328 0.000 1.018 217 E CA 1.934 58.195 56.400 -0.232 0.000 0.834 217 E CB -0.346 29.205 29.700 -0.250 0.000 0.770 217 E HN 0.217 nan 8.360 nan 0.000 0.459 218 V N 0.375 119.992 119.914 -0.496 0.000 3.141 218 V HA -0.125 3.991 4.120 -0.007 0.000 0.265 218 V C 2.144 178.018 176.094 -0.367 0.000 1.126 218 V CA 1.242 63.194 62.300 -0.580 0.000 1.141 218 V CB -0.669 30.605 31.823 -0.916 0.000 0.743 218 V HN 0.194 nan 8.190 nan 0.000 0.492 219 M N 2.432 121.875 119.600 -0.263 0.000 2.252 219 M HA -0.198 4.277 4.480 -0.007 0.000 0.257 219 M C 1.935 178.112 176.300 -0.204 0.000 1.077 219 M CA 1.999 57.181 55.300 -0.198 0.000 1.066 219 M CB -0.816 31.679 32.600 -0.174 0.000 1.380 219 M HN 0.352 nan 8.290 nan 0.000 0.412 220 A N 0.632 123.318 122.820 -0.223 0.000 1.828 220 A HA -0.190 4.125 4.320 -0.007 0.000 0.215 220 A C 1.992 179.474 177.584 -0.171 0.000 1.203 220 A CA 2.064 53.984 52.037 -0.195 0.000 0.614 220 A CB -1.048 17.840 19.000 -0.188 0.000 0.844 220 A HN 0.719 nan 8.150 nan 0.000 0.445 221 E N 0.886 120.958 120.200 -0.214 0.000 2.299 221 E HA 0.007 4.353 4.350 -0.007 0.000 0.193 221 E C 0.813 177.361 176.600 -0.087 0.000 0.998 221 E CA 0.724 56.996 56.400 -0.213 0.000 0.851 221 E CB -1.295 28.128 29.700 -0.462 0.000 0.795 221 E HN 0.527 nan 8.360 nan 0.000 0.492 222 V N 1.734 121.602 119.914 -0.078 0.000 2.458 222 V HA 0.006 4.122 4.120 -0.007 0.000 0.287 222 V C 0.258 176.374 176.094 0.037 0.000 1.009 222 V CA 0.083 62.417 62.300 0.057 0.000 1.091 222 V CB 0.542 32.386 31.823 0.035 0.000 0.960 222 V HN -0.058 nan 8.190 nan 0.000 0.476 223 D N 4.572 125.022 120.400 0.083 0.000 2.339 223 D HA 0.243 4.879 4.640 -0.007 0.000 0.217 223 D C 0.246 176.548 176.300 0.004 0.000 1.050 223 D CA 0.502 54.512 54.000 0.018 0.000 0.856 223 D CB 0.838 41.641 40.800 0.006 0.000 0.922 223 D HN 0.478 nan 8.370 nan 0.000 0.518 224 I N 1.290 121.886 120.570 0.043 0.000 2.649 224 I HA 0.173 4.338 4.170 -0.007 0.000 0.289 224 I C -1.219 174.974 176.117 0.127 0.000 1.222 224 I CA -0.669 60.672 61.300 0.070 0.000 1.046 224 I CB 2.581 40.611 38.000 0.050 0.000 1.272 224 I HN -0.224 nan 8.210 nan 0.000 0.425 225 L N 8.039 129.355 121.223 0.154 0.000 2.457 225 L HA 0.368 4.704 4.340 -0.007 0.000 0.252 225 L C -1.106 175.922 176.870 0.264 0.000 1.132 225 L CA -0.405 54.547 54.840 0.187 0.000 0.938 225 L CB 0.667 42.800 42.059 0.122 0.000 1.246 225 L HN 0.453 nan 8.230 nan 0.000 0.476 226 Y N 4.512 124.906 120.300 0.156 0.000 2.539 226 Y HA 0.422 4.968 4.550 -0.007 0.000 0.352 226 Y C 0.143 176.165 175.900 0.203 0.000 1.004 226 Y CA -0.339 57.866 58.100 0.175 0.000 1.278 226 Y CB 0.466 39.018 38.460 0.154 0.000 1.136 226 Y HN 0.411 nan 8.280 nan 0.000 0.528 227 M N 4.892 124.591 119.600 0.165 0.000 2.255 227 M HA 0.246 4.722 4.480 -0.007 0.000 0.336 227 M C -0.349 176.156 176.300 0.342 0.000 1.135 227 M CA -0.016 55.410 55.300 0.211 0.000 1.145 227 M CB 1.271 33.918 32.600 0.077 0.000 1.473 227 M HN 0.556 nan 8.290 nan 0.000 0.462 228 T N 2.376 117.106 114.554 0.293 0.000 2.841 228 T HA 0.295 4.641 4.350 -0.007 0.000 0.285 228 T C -0.077 174.794 174.700 0.285 0.000 0.991 228 T CA -0.763 61.511 62.100 0.291 0.000 0.966 228 T CB 1.510 70.512 68.868 0.223 0.000 0.962 228 T HN 0.430 nan 8.240 nan 0.000 0.438 229 R N 3.444 124.184 120.500 0.400 0.000 2.402 229 R HA 0.096 4.431 4.340 -0.007 0.000 0.331 229 R C -0.280 176.135 176.300 0.192 0.000 1.040 229 R CA -0.215 56.045 56.100 0.267 0.000 0.980 229 R CB -0.650 29.812 30.300 0.272 0.000 0.967 229 R HN 0.573 nan 8.270 nan 0.000 0.440 230 V N 4.518 124.545 119.914 0.188 0.000 2.287 230 V HA 0.107 4.223 4.120 -0.007 0.000 0.246 230 V C 0.784 177.059 176.094 0.302 0.000 1.165 230 V CA -0.619 61.808 62.300 0.211 0.000 1.088 230 V CB 0.195 32.114 31.823 0.160 0.000 1.242 230 V HN 0.468 nan 8.190 nan 0.000 0.497 231 Q N 3.972 123.877 119.800 0.175 0.000 2.242 231 Q HA 0.003 4.338 4.340 -0.007 0.000 0.284 231 Q C 1.358 177.390 176.000 0.053 0.000 1.130 231 Q CA 0.079 55.937 55.803 0.091 0.000 0.940 231 Q CB 1.165 29.927 28.738 0.039 0.000 1.146 231 Q HN 0.950 nan 8.270 nan 0.000 0.388 232 K N 2.432 122.749 120.400 -0.138 0.000 2.374 232 K HA -0.278 4.038 4.320 -0.007 0.000 0.202 232 K C 1.389 177.906 176.600 -0.139 0.000 1.044 232 K CA 1.727 57.783 56.287 -0.385 0.000 0.933 232 K CB -0.077 31.978 32.500 -0.743 0.000 0.745 232 K HN 0.637 nan 8.250 nan 0.000 0.474 233 E N 1.923 122.070 120.200 -0.088 0.000 2.013 233 E HA -0.271 4.074 4.350 -0.007 0.000 0.202 233 E C 1.952 178.518 176.600 -0.057 0.000 1.018 233 E CA 1.293 57.653 56.400 -0.067 0.000 0.834 233 E CB -0.088 29.577 29.700 -0.060 0.000 0.770 233 E HN 0.302 nan 8.360 nan 0.000 0.459 234 R N -0.204 120.255 120.500 -0.069 0.000 2.170 234 R HA -0.112 4.223 4.340 -0.007 0.000 0.242 234 R C 0.764 177.046 176.300 -0.030 0.000 1.145 234 R CA 0.613 56.649 56.100 -0.107 0.000 0.984 234 R CB -0.395 29.775 30.300 -0.218 0.000 0.869 234 R HN 0.173 nan 8.270 nan 0.000 0.455 235 L N -0.235 121.007 121.223 0.033 0.000 2.400 235 L HA 0.180 4.516 4.340 -0.007 0.000 0.264 235 L C 0.230 177.131 176.870 0.051 0.000 1.061 235 L CA -0.550 54.337 54.840 0.077 0.000 0.799 235 L CB 0.506 42.674 42.059 0.182 0.000 1.240 235 L HN -0.110 nan 8.230 nan 0.000 0.461 236 D N 0.622 121.061 120.400 0.064 0.000 2.362 236 D HA 0.105 4.741 4.640 -0.007 0.000 0.242 236 D C -1.538 174.795 176.300 0.054 0.000 1.132 236 D CA -1.077 52.951 54.000 0.048 0.000 0.907 236 D CB 0.974 41.806 40.800 0.053 0.000 1.195 236 D HN 0.298 nan 8.370 nan 0.000 0.429 237 P HA -0.153 nan 4.420 nan 0.000 0.218 237 P C 0.655 177.991 177.300 0.059 0.000 1.148 237 P CA 1.053 64.166 63.100 0.022 0.000 0.822 237 P CB 0.204 31.908 31.700 0.007 0.000 0.784 238 S N 0.134 115.874 115.700 0.067 0.000 2.387 238 S HA -0.072 4.393 4.470 -0.007 0.000 0.221 238 S C 2.042 176.709 174.600 0.111 0.000 1.041 238 S CA 0.643 58.891 58.200 0.079 0.000 0.959 238 S CB -0.835 62.399 63.200 0.056 0.000 0.843 238 S HN 0.227 nan 8.310 nan 0.000 0.488 239 E N 0.916 121.181 120.200 0.108 0.000 2.136 239 E HA -0.319 4.027 4.350 -0.007 0.000 0.208 239 E C 1.706 178.397 176.600 0.151 0.000 1.035 239 E CA 1.731 58.201 56.400 0.115 0.000 0.838 239 E CB -0.420 29.345 29.700 0.108 0.000 0.748 239 E HN 0.599 nan 8.360 nan 0.000 0.459 240 Y N 0.164 120.494 120.300 0.051 0.000 2.132 240 Y HA -0.363 4.184 4.550 -0.005 0.000 0.280 240 Y C 2.103 178.045 175.900 0.070 0.000 1.193 240 Y CA 1.977 60.113 58.100 0.060 0.000 1.157 240 Y CB -0.459 38.028 38.460 0.044 0.000 0.966 240 Y HN 0.235 nan 8.280 nan 0.000 0.511 241 A N 0.424 123.355 122.820 0.185 0.000 1.858 241 A HA -0.263 4.052 4.320 -0.007 0.000 0.216 241 A C 2.004 179.611 177.584 0.037 0.000 1.190 241 A CA 2.005 54.103 52.037 0.103 0.000 0.617 241 A CB -0.894 18.167 19.000 0.102 0.000 0.827 241 A HN 0.598 nan 8.150 nan 0.000 0.443 242 N N 0.119 118.848 118.700 0.048 0.000 2.137 242 N HA -0.166 4.570 4.740 -0.007 0.000 0.190 242 N C 1.763 177.295 175.510 0.035 0.000 1.017 242 N CA 2.165 55.238 53.050 0.038 0.000 0.859 242 N CB -0.758 37.761 38.487 0.053 0.000 1.002 242 N HN 0.596 nan 8.380 nan 0.000 0.428 243 V N -1.853 118.096 119.914 0.058 0.000 2.326 243 V HA 0.135 4.251 4.120 -0.007 0.000 0.238 243 V C 1.140 177.305 176.094 0.117 0.000 1.038 243 V CA 0.674 63.076 62.300 0.170 0.000 1.032 243 V CB -0.655 31.326 31.823 0.262 0.000 0.675 243 V HN -0.042 nan 8.190 nan 0.000 0.467 244 K N 1.875 122.250 120.400 -0.043 0.000 1.985 244 K HA 0.310 4.625 4.320 -0.007 0.000 0.234 244 K C 0.352 176.895 176.600 -0.095 0.000 1.140 244 K CA 0.790 56.991 56.287 -0.144 0.000 1.141 244 K CB 0.141 32.247 32.500 -0.656 0.000 1.165 244 K HN 0.731 nan 8.250 nan 0.000 0.301 245 A N 2.697 125.457 122.820 -0.100 0.000 1.998 245 A HA 0.047 4.362 4.320 -0.007 0.000 0.180 245 A C 1.368 178.852 177.584 -0.166 0.000 1.858 245 A CA -0.184 51.788 52.037 -0.107 0.000 1.403 245 A CB 0.242 19.182 19.000 -0.099 0.000 1.550 245 A HN 0.469 nan 8.150 nan 0.000 0.385 246 Q N -1.413 118.192 119.800 -0.324 0.000 2.254 246 Q HA 0.438 4.773 4.340 -0.007 0.000 0.259 246 Q C -0.132 175.664 176.000 -0.341 0.000 0.815 246 Q CA 0.252 55.824 55.803 -0.385 0.000 0.961 246 Q CB 0.177 28.595 28.738 -0.535 0.000 1.140 246 Q HN 0.554 nan 8.270 nan 0.000 0.502 247 F N 0.071 120.005 119.950 -0.026 0.000 2.811 247 F HA 0.253 4.775 4.527 -0.008 0.000 0.292 247 F C 0.648 176.433 175.800 -0.026 0.000 1.240 247 F CA -0.425 57.566 58.000 -0.015 0.000 1.422 247 F CB 0.128 39.115 39.000 -0.021 0.000 1.045 247 F HN -0.089 nan 8.300 nan 0.000 0.512 248 V N 0.589 120.547 119.914 0.074 0.000 4.114 248 V HA 0.680 4.795 4.120 -0.007 0.000 0.293 248 V C -1.421 174.692 176.094 0.032 0.000 1.371 248 V CA -0.842 61.480 62.300 0.037 0.000 0.929 248 V CB 2.203 34.031 31.823 0.009 0.000 1.281 248 V HN 0.021 nan 8.190 nan 0.000 0.468 249 L N 2.328 123.564 121.223 0.021 0.000 2.722 249 L HA 0.464 4.800 4.340 -0.007 0.000 0.244 249 L C -0.682 176.214 176.870 0.043 0.000 1.023 249 L CA -0.197 54.665 54.840 0.037 0.000 0.988 249 L CB 0.851 42.944 42.059 0.057 0.000 1.245 249 L HN 0.563 nan 8.230 nan 0.000 0.508 250 R N 1.802 122.322 120.500 0.034 0.000 2.531 250 R HA 0.589 4.924 4.340 -0.007 0.000 0.273 250 R C 1.177 177.510 176.300 0.056 0.000 1.070 250 R CA 0.222 56.344 56.100 0.036 0.000 1.112 250 R CB 1.152 31.461 30.300 0.015 0.000 1.049 250 R HN 0.635 nan 8.270 nan 0.000 0.508 251 A N 1.352 124.210 122.820 0.064 0.000 2.125 251 A HA -0.174 4.142 4.320 -0.007 0.000 0.219 251 A C 1.934 179.560 177.584 0.070 0.000 1.156 251 A CA 1.816 53.904 52.037 0.084 0.000 0.671 251 A CB -0.448 18.599 19.000 0.078 0.000 0.794 251 A HN 0.799 nan 8.150 nan 0.000 0.459 252 S N -0.170 115.543 115.700 0.022 0.000 2.447 252 S HA -0.130 4.335 4.470 -0.007 0.000 0.233 252 S C 1.138 175.705 174.600 -0.054 0.000 1.006 252 S CA 1.256 59.426 58.200 -0.050 0.000 0.957 252 S CB -0.245 62.917 63.200 -0.064 0.000 0.773 252 S HN 0.528 nan 8.310 nan 0.000 0.507 253 D N 1.592 122.035 120.400 0.072 0.000 2.240 253 D HA 0.189 4.825 4.640 -0.007 0.000 0.206 253 D C 2.014 178.501 176.300 0.312 0.000 0.963 253 D CA 0.349 54.453 54.000 0.173 0.000 0.863 253 D CB -0.333 40.518 40.800 0.085 0.000 0.973 253 D HN 0.322 nan 8.370 nan 0.000 0.501 254 L N 1.813 123.163 121.223 0.212 0.000 1.978 254 L HA -0.315 4.020 4.340 -0.007 0.000 0.218 254 L C 2.496 179.477 176.870 0.185 0.000 1.075 254 L CA 1.933 56.873 54.840 0.166 0.000 0.767 254 L CB -1.352 40.815 42.059 0.180 0.000 0.890 254 L HN 0.279 nan 8.230 nan 0.000 0.434 255 H N 0.632 119.717 119.070 0.025 0.000 1.583 255 H HA -0.358 4.193 4.556 -0.008 0.000 0.120 255 H C 1.662 176.987 175.328 -0.005 0.000 1.191 255 H CA 2.616 58.675 56.048 0.018 0.000 1.833 255 H CB -1.879 27.888 29.762 0.008 0.000 2.184 255 H HN 0.368 nan 8.280 nan 0.000 0.929 256 N N 2.744 121.073 118.700 -0.617 0.000 2.133 256 N HA -0.040 4.695 4.740 -0.007 0.000 0.193 256 N C 0.966 176.341 175.510 -0.225 0.000 1.012 256 N CA 1.512 54.310 53.050 -0.419 0.000 0.871 256 N CB -0.681 37.516 38.487 -0.483 0.000 1.011 256 N HN 0.843 nan 8.380 nan 0.000 0.435 257 A N 1.144 123.836 122.820 -0.213 0.000 2.616 257 A HA -0.176 4.139 4.320 -0.007 0.000 0.242 257 A C 0.658 178.127 177.584 -0.193 0.000 0.987 257 A CA 0.304 52.192 52.037 -0.249 0.000 0.800 257 A CB -0.197 18.545 19.000 -0.431 0.000 0.883 257 A HN 0.343 nan 8.150 nan 0.000 0.496 258 K N 2.455 122.748 120.400 -0.178 0.000 2.382 258 K HA 0.334 4.650 4.320 -0.007 0.000 0.275 258 K C 1.357 177.931 176.600 -0.043 0.000 1.009 258 K CA 0.304 56.538 56.287 -0.090 0.000 0.970 258 K CB 0.528 32.988 32.500 -0.067 0.000 0.934 258 K HN 0.793 nan 8.250 nan 0.000 0.479 259 A N 3.569 126.413 122.820 0.040 0.000 1.986 259 A HA -0.234 4.082 4.320 -0.007 0.000 0.220 259 A C 1.584 179.249 177.584 0.135 0.000 1.171 259 A CA 2.047 54.163 52.037 0.132 0.000 0.640 259 A CB -0.676 18.363 19.000 0.065 0.000 0.811 259 A HN 0.977 nan 8.150 nan 0.000 0.451 260 N N -1.044 117.680 118.700 0.041 0.000 2.416 260 N HA -0.019 4.717 4.740 -0.007 0.000 0.177 260 N C 0.907 176.417 175.510 0.001 0.000 1.036 260 N CA 0.325 53.375 53.050 -0.000 0.000 0.901 260 N CB -0.550 37.911 38.487 -0.042 0.000 0.976 260 N HN 0.352 nan 8.380 nan 0.000 0.444 261 M N 1.367 120.957 119.600 -0.016 0.000 2.234 261 M HA -0.021 4.455 4.480 -0.007 0.000 0.326 261 M C -0.533 175.801 176.300 0.056 0.000 1.077 261 M CA 0.942 56.204 55.300 -0.064 0.000 1.052 261 M CB 0.159 32.619 32.600 -0.233 0.000 1.607 261 M HN 0.087 nan 8.290 nan 0.000 0.445 262 K N 3.114 123.537 120.400 0.037 0.000 2.527 262 K HA 0.524 4.840 4.320 -0.007 0.000 0.260 262 K C -1.605 175.071 176.600 0.125 0.000 0.937 262 K CA -0.693 55.665 56.287 0.119 0.000 0.826 262 K CB 1.959 34.466 32.500 0.011 0.000 1.359 262 K HN 0.492 nan 8.250 nan 0.000 0.434 263 V N 3.246 123.255 119.914 0.159 0.000 2.394 263 V HA 0.467 4.582 4.120 -0.007 0.000 0.282 263 V C 0.185 176.391 176.094 0.186 0.000 1.031 263 V CA -0.819 61.577 62.300 0.161 0.000 0.881 263 V CB 0.895 32.819 31.823 0.169 0.000 0.982 263 V HN 0.512 nan 8.190 nan 0.000 0.451 264 L N 3.989 125.338 121.223 0.210 0.000 2.322 264 L HA 0.781 5.117 4.340 -0.007 0.000 0.269 264 L C -0.675 176.235 176.870 0.067 0.000 1.012 264 L CA -0.687 54.262 54.840 0.182 0.000 0.815 264 L CB 1.995 44.205 42.059 0.251 0.000 1.295 264 L HN 0.777 nan 8.230 nan 0.000 0.438 265 H N 1.155 120.104 119.070 -0.202 0.000 3.140 265 H HA 0.201 4.752 4.556 -0.008 0.000 0.336 265 H C -2.497 172.655 175.328 -0.294 0.000 1.142 265 H CA -0.901 54.934 56.048 -0.355 0.000 1.308 265 H CB 2.288 31.938 29.762 -0.188 0.000 1.970 265 H HN 0.175 nan 8.280 nan 0.000 0.521 266 P HA 0.026 nan 4.420 nan 0.000 0.229 266 P C -0.321 176.752 177.300 -0.379 0.000 1.160 266 P CA 0.591 63.417 63.100 -0.455 0.000 0.777 266 P CB 0.930 32.448 31.700 -0.303 0.000 0.814 267 L N -3.138 117.669 121.223 -0.694 0.000 0.586 267 L HA -0.178 4.157 4.340 -0.007 0.000 0.356 267 L C 0.158 176.989 176.870 -0.064 0.000 0.969 267 L CA -0.000 54.751 54.840 -0.148 0.000 1.223 267 L CB -1.648 40.425 42.059 0.023 0.000 0.020 267 L HN 0.082 nan 8.230 nan 0.000 0.091 268 A N 1.009 123.869 122.820 0.067 0.000 2.327 268 A HA 0.717 5.032 4.320 -0.007 0.000 0.283 268 A C -0.106 177.595 177.584 0.195 0.000 1.127 268 A CA -0.210 51.901 52.037 0.124 0.000 0.810 268 A CB 0.943 20.003 19.000 0.100 0.000 1.066 268 A HN 0.636 nan 8.150 nan 0.000 0.492 269 R N 1.485 122.066 120.500 0.135 0.000 2.410 269 R HA 0.543 4.878 4.340 -0.007 0.000 0.288 269 R C -0.340 175.948 176.300 -0.020 0.000 1.051 269 R CA -0.176 55.909 56.100 -0.024 0.000 1.021 269 R CB 0.495 30.564 30.300 -0.384 0.000 1.032 269 R HN 0.226 nan 8.270 nan 0.000 0.481 270 V N 1.426 121.334 119.914 -0.009 0.000 2.870 270 V HA 0.059 4.175 4.120 -0.007 0.000 0.232 270 V C 0.688 176.785 176.094 0.004 0.000 1.161 270 V CA 1.246 63.553 62.300 0.012 0.000 1.204 270 V CB -0.268 31.576 31.823 0.035 0.000 1.003 270 V HN 0.982 nan 8.190 nan 0.000 0.499 271 D N -0.986 119.430 120.400 0.027 0.000 2.473 271 D HA 0.021 4.656 4.640 -0.007 0.000 0.230 271 D C 1.552 177.852 176.300 -0.000 0.000 1.097 271 D CA 0.153 54.178 54.000 0.042 0.000 0.861 271 D CB -0.072 40.809 40.800 0.135 0.000 1.114 271 D HN 0.259 nan 8.370 nan 0.000 0.500 272 E N 0.763 120.937 120.200 -0.044 0.000 2.035 272 E HA -0.087 4.259 4.350 -0.007 0.000 0.204 272 E C 0.058 176.591 176.600 -0.112 0.000 1.025 272 E CA 0.991 57.335 56.400 -0.094 0.000 0.835 272 E CB -0.199 29.369 29.700 -0.221 0.000 0.764 272 E HN 0.364 nan 8.360 nan 0.000 0.457 273 I N 0.626 121.074 120.570 -0.203 0.000 2.321 273 I HA 0.274 4.440 4.170 -0.007 0.000 0.291 273 I C -0.095 175.970 176.117 -0.088 0.000 0.998 273 I CA -0.551 60.660 61.300 -0.148 0.000 1.227 273 I CB 1.351 39.187 38.000 -0.274 0.000 1.368 273 I HN 0.011 nan 8.210 nan 0.000 0.466 274 A N 4.171 126.985 122.820 -0.009 0.000 2.445 274 A HA 0.317 4.633 4.320 -0.007 0.000 0.242 274 A C 1.353 178.965 177.584 0.046 0.000 1.075 274 A CA -0.094 51.953 52.037 0.016 0.000 0.777 274 A CB -0.045 18.971 19.000 0.028 0.000 1.013 274 A HN 0.849 nan 8.150 nan 0.000 0.493 275 T N 0.814 115.395 114.554 0.044 0.000 2.849 275 T HA -0.137 4.209 4.350 -0.007 0.000 0.270 275 T C 1.075 175.826 174.700 0.085 0.000 1.066 275 T CA 1.711 63.852 62.100 0.069 0.000 1.130 275 T CB -0.385 68.514 68.868 0.052 0.000 0.864 275 T HN 0.741 nan 8.240 nan 0.000 0.481 276 D N 1.398 121.840 120.400 0.069 0.000 2.123 276 D HA -0.095 4.541 4.640 -0.007 0.000 0.196 276 D C 2.297 178.653 176.300 0.093 0.000 0.992 276 D CA 1.055 55.095 54.000 0.067 0.000 0.833 276 D CB -0.323 40.509 40.800 0.053 0.000 0.954 276 D HN 0.289 nan 8.370 nan 0.000 0.455 277 V N 2.016 122.004 119.914 0.122 0.000 2.252 277 V HA -0.292 3.823 4.120 -0.007 0.000 0.249 277 V C 1.858 178.062 176.094 0.185 0.000 1.056 277 V CA 2.117 64.516 62.300 0.165 0.000 1.022 277 V CB -0.799 31.159 31.823 0.226 0.000 0.641 277 V HN 0.022 nan 8.190 nan 0.000 0.445 278 D N -0.056 120.504 120.400 0.266 0.000 2.248 278 D HA -0.246 4.389 4.640 -0.007 0.000 0.191 278 D C 2.059 178.444 176.300 0.142 0.000 1.013 278 D CA 1.779 55.953 54.000 0.290 0.000 0.883 278 D CB -0.226 40.748 40.800 0.289 0.000 0.915 278 D HN 0.475 nan 8.370 nan 0.000 0.448 279 K N -0.361 120.097 120.400 0.097 0.000 2.374 279 K HA 0.083 4.399 4.320 -0.007 0.000 0.196 279 K C 0.943 177.558 176.600 0.026 0.000 1.023 279 K CA 0.137 56.455 56.287 0.051 0.000 1.103 279 K CB 0.556 33.082 32.500 0.044 0.000 0.848 279 K HN 0.264 nan 8.250 nan 0.000 0.528 280 T N -0.724 113.848 114.554 0.029 0.000 2.771 280 T HA 0.154 4.500 4.350 -0.007 0.000 0.290 280 T C -1.357 173.312 174.700 -0.052 0.000 1.005 280 T CA -1.438 60.662 62.100 -0.001 0.000 0.944 280 T CB 0.902 69.791 68.868 0.035 0.000 1.147 280 T HN -0.174 nan 8.240 nan 0.000 0.534 281 P HA -0.054 nan 4.420 nan 0.000 0.213 281 P C 1.299 178.498 177.300 -0.168 0.000 1.169 281 P CA 1.261 64.230 63.100 -0.220 0.000 0.885 281 P CB -0.248 31.200 31.700 -0.421 0.000 0.779 282 H N 0.768 119.887 119.070 0.081 0.000 2.541 282 H HA 0.103 4.654 4.556 -0.008 0.000 0.289 282 H C 0.913 176.278 175.328 0.062 0.000 1.054 282 H CA 0.604 56.703 56.048 0.086 0.000 1.250 282 H CB -0.982 28.811 29.762 0.052 0.000 1.369 282 H HN 0.154 nan 8.280 nan 0.000 0.578 283 A N 1.101 123.930 122.820 0.014 0.000 2.505 283 A HA -0.032 4.283 4.320 -0.007 0.000 0.271 283 A C 0.532 177.936 177.584 -0.301 0.000 1.112 283 A CA -0.040 51.807 52.037 -0.318 0.000 0.781 283 A CB -0.444 18.374 19.000 -0.304 0.000 1.059 283 A HN 0.666 nan 8.150 nan 0.000 0.508 284 W N 3.749 124.711 121.300 -0.563 0.000 2.324 284 W HA 0.043 4.699 4.660 -0.007 0.000 0.316 284 W C 0.529 176.884 176.519 -0.273 0.000 0.927 284 W CA 0.203 57.367 57.345 -0.301 0.000 1.438 284 W CB 0.092 29.483 29.460 -0.115 0.000 1.085 284 W HN 1.029 nan 8.180 nan 0.000 0.532 285 Y N -0.279 119.966 120.300 -0.091 0.000 1.993 285 Y HA -0.284 4.262 4.550 -0.006 0.000 0.267 285 Y C 2.041 177.792 175.900 -0.247 0.000 1.155 285 Y CA 1.678 59.648 58.100 -0.216 0.000 1.105 285 Y CB -2.012 36.207 38.460 -0.401 0.000 0.960 285 Y HN -0.269 nan 8.280 nan 0.000 0.486 286 F N 0.592 120.665 119.950 0.205 0.000 2.192 286 F HA -0.241 4.281 4.527 -0.008 0.000 0.301 286 F C 2.348 178.116 175.800 -0.053 0.000 1.079 286 F CA 1.532 59.575 58.000 0.071 0.000 1.303 286 F CB -1.173 37.860 39.000 0.056 0.000 1.024 286 F HN 0.139 nan 8.300 nan 0.000 0.494 287 Q N -0.029 119.704 119.800 -0.112 0.000 2.046 287 Q HA -0.221 4.115 4.340 -0.007 0.000 0.200 287 Q C 2.283 178.331 176.000 0.080 0.000 0.975 287 Q CA 1.681 57.364 55.803 -0.200 0.000 0.836 287 Q CB -0.657 27.536 28.738 -0.907 0.000 0.896 287 Q HN 0.583 nan 8.270 nan 0.000 0.428 288 Q N 0.380 120.267 119.800 0.145 0.000 2.077 288 Q HA -0.238 4.097 4.340 -0.007 0.000 0.206 288 Q C 1.934 178.045 176.000 0.184 0.000 0.989 288 Q CA 1.753 57.711 55.803 0.259 0.000 0.853 288 Q CB -0.301 28.589 28.738 0.254 0.000 0.907 288 Q HN 0.386 nan 8.270 nan 0.000 0.418 289 A N 0.552 123.460 122.820 0.147 0.000 1.908 289 A HA -0.109 4.206 4.320 -0.007 0.000 0.218 289 A C 2.311 179.958 177.584 0.105 0.000 1.181 289 A CA 1.701 53.815 52.037 0.129 0.000 0.627 289 A CB -1.302 17.808 19.000 0.184 0.000 0.818 289 A HN 0.632 nan 8.150 nan 0.000 0.445 290 G N -0.766 108.108 108.800 0.123 0.000 2.421 290 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.217 290 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.217 290 G C 1.413 176.392 174.900 0.132 0.000 1.143 290 G CA 0.927 46.086 45.100 0.097 0.000 0.784 290 G HN 0.492 nan 8.290 nan 0.000 0.541 291 N N 1.117 119.956 118.700 0.232 0.000 2.381 291 N HA -0.041 4.695 4.740 -0.007 0.000 0.182 291 N C 2.356 177.984 175.510 0.197 0.000 1.025 291 N CA 1.029 54.304 53.050 0.374 0.000 0.888 291 N CB -0.494 38.270 38.487 0.462 0.000 0.965 291 N HN 0.243 nan 8.380 nan 0.000 0.438 292 G N 2.103 110.949 108.800 0.076 0.000 2.556 292 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.220 292 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.220 292 G C 1.510 176.311 174.900 -0.165 0.000 1.156 292 G CA 0.662 45.739 45.100 -0.038 0.000 0.766 292 G HN 0.224 nan 8.290 nan 0.000 0.583 293 I N 0.870 121.282 120.570 -0.263 0.000 2.151 293 I HA -0.283 3.882 4.170 -0.007 0.000 0.236 293 I C 2.720 178.545 176.117 -0.488 0.000 1.000 293 I CA 1.759 62.774 61.300 -0.476 0.000 1.285 293 I CB -1.451 36.068 38.000 -0.801 0.000 0.994 293 I HN 0.229 nan 8.210 nan 0.000 0.396 294 F N 0.855 120.713 119.950 -0.153 0.000 2.236 294 F HA -0.210 4.313 4.527 -0.006 0.000 0.302 294 F C 2.502 178.140 175.800 -0.270 0.000 1.073 294 F CA 1.097 58.969 58.000 -0.213 0.000 1.336 294 F CB -0.898 37.936 39.000 -0.278 0.000 1.040 294 F HN 0.117 nan 8.300 nan 0.000 0.507 295 A N 0.812 123.525 122.820 -0.178 0.000 1.841 295 A HA -0.156 4.160 4.320 -0.007 0.000 0.214 295 A C 2.297 179.826 177.584 -0.092 0.000 1.195 295 A CA 1.442 53.383 52.037 -0.160 0.000 0.611 295 A CB -0.702 18.220 19.000 -0.130 0.000 0.835 295 A HN 0.287 nan 8.150 nan 0.000 0.443 296 R N -0.708 119.704 120.500 -0.147 0.000 2.105 296 R HA -0.178 4.157 4.340 -0.007 0.000 0.239 296 R C 2.540 178.841 176.300 0.002 0.000 1.135 296 R CA 1.601 57.636 56.100 -0.107 0.000 0.967 296 R CB -0.359 29.707 30.300 -0.389 0.000 0.861 296 R HN 0.772 nan 8.270 nan 0.000 0.442 297 Q N 0.515 120.282 119.800 -0.055 0.000 1.975 297 Q HA -0.199 4.137 4.340 -0.007 0.000 0.205 297 Q C 2.172 178.191 176.000 0.032 0.000 0.990 297 Q CA 1.923 57.717 55.803 -0.014 0.000 0.845 297 Q CB -0.171 28.538 28.738 -0.048 0.000 0.913 297 Q HN 0.379 nan 8.270 nan 0.000 0.420 298 A N 0.807 123.644 122.820 0.028 0.000 1.849 298 A HA -0.254 4.061 4.320 -0.007 0.000 0.217 298 A C 2.056 179.674 177.584 0.058 0.000 1.202 298 A CA 1.735 53.798 52.037 0.043 0.000 0.629 298 A CB -1.286 17.729 19.000 0.024 0.000 0.834 298 A HN 0.528 nan 8.150 nan 0.000 0.447 299 L N -0.446 120.812 121.223 0.059 0.000 2.011 299 L HA -0.250 4.085 4.340 -0.007 0.000 0.225 299 L C 2.426 179.359 176.870 0.105 0.000 1.084 299 L CA 2.390 57.284 54.840 0.089 0.000 0.791 299 L CB -0.592 41.530 42.059 0.106 0.000 0.898 299 L HN 0.443 nan 8.230 nan 0.000 0.440 300 L N -1.043 120.249 121.223 0.116 0.000 2.079 300 L HA -0.215 4.121 4.340 -0.007 0.000 0.210 300 L C 2.578 179.503 176.870 0.091 0.000 1.081 300 L CA 1.344 56.249 54.840 0.107 0.000 0.752 300 L CB -0.668 41.457 42.059 0.110 0.000 0.896 300 L HN 0.458 nan 8.230 nan 0.000 0.433 301 A N -0.377 122.490 122.820 0.079 0.000 1.969 301 A HA -0.105 4.210 4.320 -0.007 0.000 0.218 301 A C 2.080 179.712 177.584 0.081 0.000 1.169 301 A CA 1.188 53.267 52.037 0.069 0.000 0.635 301 A CB -0.562 18.469 19.000 0.053 0.000 0.810 301 A HN 0.417 nan 8.150 nan 0.000 0.445 302 L N -0.747 120.530 121.223 0.090 0.000 2.554 302 L HA 0.006 4.342 4.340 -0.007 0.000 0.226 302 L C 1.774 178.736 176.870 0.153 0.000 1.137 302 L CA 0.085 54.986 54.840 0.102 0.000 0.863 302 L CB 0.023 42.137 42.059 0.091 0.000 0.985 302 L HN 0.204 nan 8.230 nan 0.000 0.451 303 V N -0.846 119.162 119.914 0.158 0.000 3.085 303 V HA -0.006 4.110 4.120 -0.007 0.000 0.245 303 V C 1.819 178.060 176.094 0.245 0.000 1.114 303 V CA 0.705 63.107 62.300 0.171 0.000 1.108 303 V CB 0.453 32.339 31.823 0.105 0.000 0.798 303 V HN 0.281 nan 8.190 nan 0.000 0.471 304 L N 0.183 121.547 121.223 0.235 0.000 2.529 304 L HA 0.243 4.578 4.340 -0.007 0.000 0.223 304 L C 0.439 177.560 176.870 0.418 0.000 1.113 304 L CA 0.589 55.598 54.840 0.282 0.000 0.861 304 L CB -0.080 42.068 42.059 0.147 0.000 1.012 304 L HN 0.368 nan 8.230 nan 0.000 0.461 305 N N -0.891 117.932 118.700 0.206 0.000 2.240 305 N HA 0.309 5.045 4.740 -0.007 0.000 0.302 305 N C 0.235 175.181 175.510 -0.940 0.000 1.106 305 N CA -0.646 52.241 53.050 -0.271 0.000 0.778 305 N CB 2.012 40.426 38.487 -0.121 0.000 1.431 305 N HN -0.112 nan 8.380 nan 0.000 0.479 306 R N 0.323 120.071 120.500 -1.253 0.000 2.064 306 R HA -0.030 4.306 4.340 -0.007 0.000 0.228 306 R C -0.384 175.694 176.300 -0.369 0.000 1.144 306 R CA 1.522 57.042 56.100 -0.967 0.000 0.932 306 R CB 0.039 30.011 30.300 -0.546 0.000 0.833 306 R HN 0.607 nan 8.270 nan 0.000 0.429 307 D N -1.523 118.730 120.400 -0.244 0.000 2.527 307 D HA 0.406 5.041 4.640 -0.007 0.000 0.233 307 D C -1.602 174.646 176.300 -0.088 0.000 1.063 307 D CA -0.472 53.456 54.000 -0.120 0.000 0.880 307 D CB 2.102 42.855 40.800 -0.079 0.000 1.457 307 D HN -0.166 nan 8.370 nan 0.000 0.475 308 L N 1.247 122.443 121.223 -0.045 0.000 2.404 308 L HA 0.409 4.745 4.340 -0.007 0.000 0.272 308 L C -0.998 175.867 176.870 -0.008 0.000 0.980 308 L CA -0.792 54.034 54.840 -0.023 0.000 0.836 308 L CB 2.065 44.121 42.059 -0.006 0.000 1.238 308 L HN 0.182 nan 8.230 nan 0.000 0.408 309 V N 5.131 125.041 119.914 -0.006 0.000 2.368 309 V HA 0.322 4.438 4.120 -0.007 0.000 0.266 309 V C 0.424 176.523 176.094 0.008 0.000 1.045 309 V CA -0.424 61.877 62.300 0.001 0.000 0.899 309 V CB 0.651 32.474 31.823 -0.000 0.000 1.006 309 V HN 0.493 nan 8.190 nan 0.000 0.470 310 L N 0.000 121.230 121.223 0.012 0.000 2.949 310 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 310 L CA 0.000 54.851 54.840 0.018 0.000 0.813 310 L CB 0.000 42.073 42.059 0.023 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502