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 3q9l_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARIIVVTSGK GGVGKTTSSA AIATGLAQKG KKTVVIDFAI GLRNLDLIMG DATA SEQUENCE CERRVVYDFV NVIQGDATLN QALIKDKRTE NLYILPASQT RDKDALTREG DATA SEQUENCE VAKVLDDLKA MDFEFIVCDS PAGIETGALM ALYFADEAII TTNPEVSSVR DATA SEQUENCE DSDRILGILA SKSRRAENGE EPIKEHLLLT RYNPGRVSRG DMLSMEDVLE DATA SEQUENCE ILRIKLVGVI PEDQSVLRAS NQGEPVILDI NADAGKAYAD TVERLLGEER DATA SEQUENCE PFRFIEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.508 177.584 -0.127 0.000 1.274 2 A CA 0.000 51.973 52.037 -0.106 0.000 0.836 2 A CB 0.000 18.924 19.000 -0.127 0.000 0.831 3 R N 1.133 121.479 120.500 -0.257 0.000 2.296 3 R HA 0.538 4.878 4.340 -0.000 0.000 0.327 3 R C -1.109 175.177 176.300 -0.024 0.000 1.137 3 R CA -0.038 55.957 56.100 -0.174 0.000 1.020 3 R CB 0.329 30.442 30.300 -0.313 0.000 1.110 3 R HN 0.436 nan 8.270 nan 0.000 0.499 4 I N 5.406 125.996 120.570 0.034 0.000 2.322 4 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 4 I C 0.148 176.326 176.117 0.102 0.000 1.060 4 I CA -0.121 61.227 61.300 0.079 0.000 1.309 4 I CB 0.602 38.654 38.000 0.086 0.000 1.415 4 I HN 0.408 nan 8.210 nan 0.000 0.492 5 I N 7.396 128.042 120.570 0.126 0.000 2.382 5 I HA 0.276 4.446 4.170 -0.000 0.000 0.285 5 I C -0.126 176.037 176.117 0.077 0.000 1.007 5 I CA -0.738 60.636 61.300 0.124 0.000 1.142 5 I CB 1.872 39.970 38.000 0.163 0.000 1.289 5 I HN 0.251 nan 8.210 nan 0.000 0.453 6 V N 8.071 128.011 119.914 0.044 0.000 2.546 6 V HA 0.310 4.430 4.120 -0.000 0.000 0.284 6 V C -0.050 176.059 176.094 0.024 0.000 1.050 6 V CA -0.149 62.147 62.300 -0.008 0.000 0.981 6 V CB 1.818 33.604 31.823 -0.062 0.000 0.990 6 V HN 0.461 nan 8.190 nan 0.000 0.474 7 V N 7.045 126.971 119.914 0.019 0.000 2.318 7 V HA 0.491 4.611 4.120 -0.000 0.000 0.271 7 V C 0.321 176.432 176.094 0.029 0.000 1.030 7 V CA 0.176 62.499 62.300 0.039 0.000 0.844 7 V CB 1.057 32.907 31.823 0.046 0.000 1.015 7 V HN 1.073 nan 8.190 nan 0.000 0.460 8 T N 2.392 116.965 114.554 0.033 0.000 2.831 8 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 8 T C 0.540 175.260 174.700 0.034 0.000 1.070 8 T CA 0.405 62.519 62.100 0.023 0.000 1.010 8 T CB 2.159 71.031 68.868 0.007 0.000 1.264 8 T HN 0.826 nan 8.240 nan 0.000 0.532 9 S N -1.308 114.408 115.700 0.028 0.000 1.913 9 S HA 0.303 4.773 4.470 -0.000 0.000 0.231 9 S C 1.790 176.404 174.600 0.024 0.000 0.854 9 S CA 0.784 59.003 58.200 0.030 0.000 1.513 9 S CB -0.960 62.262 63.200 0.037 0.000 1.020 9 S HN 2.118 nan 8.310 nan 0.000 0.455 10 G N 2.795 111.608 108.800 0.022 0.000 4.825 10 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.224 10 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.224 10 G C 0.110 175.023 174.900 0.021 0.000 1.356 10 G CA 0.941 46.053 45.100 0.019 0.000 0.966 10 G HN 1.016 nan 8.290 nan 0.000 0.690 11 K N 2.888 123.301 120.400 0.021 0.000 2.489 11 K HA 0.498 4.818 4.320 -0.000 0.000 0.278 11 K C 1.045 177.660 176.600 0.025 0.000 1.000 11 K CA 0.880 57.180 56.287 0.021 0.000 1.012 11 K CB 0.258 32.770 32.500 0.021 0.000 0.903 11 K HN 0.842 nan 8.250 nan 0.000 0.485 12 G N 1.748 110.562 108.800 0.024 0.000 2.539 12 G HA2 0.408 4.368 3.960 -0.000 0.000 0.258 12 G HA3 0.408 4.368 3.960 -0.000 0.000 0.258 12 G C 0.497 175.413 174.900 0.027 0.000 1.202 12 G CA -0.335 44.781 45.100 0.026 0.000 0.851 12 G HN 1.114 nan 8.290 nan 0.000 0.556 13 G N -1.086 107.732 108.800 0.030 0.000 2.258 13 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.274 13 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.274 13 G C 1.061 175.982 174.900 0.035 0.000 1.021 13 G CA 1.247 46.365 45.100 0.031 0.000 0.798 13 G HN 1.858 nan 8.290 nan 0.000 0.507 14 V N -3.607 116.331 119.914 0.040 0.000 3.235 14 V HA 0.581 4.701 4.120 -0.000 0.000 0.259 14 V C 1.782 177.911 176.094 0.059 0.000 1.133 14 V CA 1.322 63.650 62.300 0.045 0.000 1.128 14 V CB 0.082 31.933 31.823 0.045 0.000 0.757 14 V HN 2.159 nan 8.190 nan 0.000 0.469 15 G N 0.224 109.061 108.800 0.063 0.000 2.157 15 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.114 15 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.114 15 G C 0.428 175.379 174.900 0.086 0.000 1.041 15 G CA 0.158 45.306 45.100 0.081 0.000 0.714 15 G HN 0.426 nan 8.290 nan 0.000 0.492 16 K N -0.279 120.160 120.400 0.066 0.000 2.026 16 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 16 K C 2.526 179.153 176.600 0.045 0.000 1.048 16 K CA 1.961 58.284 56.287 0.061 0.000 0.929 16 K CB -0.178 32.355 32.500 0.054 0.000 0.713 16 K HN 0.297 nan 8.250 nan 0.000 0.439 17 T N 0.485 115.062 114.554 0.037 0.000 2.857 17 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 17 T C 1.885 176.577 174.700 -0.014 0.000 1.048 17 T CA 1.488 63.599 62.100 0.018 0.000 1.139 17 T CB -0.265 68.618 68.868 0.024 0.000 0.874 17 T HN 0.252 nan 8.240 nan 0.000 0.455 18 T N 1.969 116.525 114.554 0.002 0.000 2.684 18 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 18 T C 2.391 177.001 174.700 -0.149 0.000 1.036 18 T CA 1.605 63.689 62.100 -0.026 0.000 1.148 18 T CB -0.409 68.499 68.868 0.066 0.000 0.863 18 T HN 0.313 nan 8.240 nan 0.000 0.436 19 S N 1.131 116.801 115.700 -0.050 0.000 2.368 19 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 19 S C 2.530 177.021 174.600 -0.182 0.000 1.029 19 S CA 0.913 59.045 58.200 -0.113 0.000 0.988 19 S CB -0.345 62.965 63.200 0.183 0.000 0.838 19 S HN 0.411 nan 8.310 nan 0.000 0.462 20 S N 1.860 117.513 115.700 -0.079 0.000 2.359 20 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 20 S C 2.295 176.830 174.600 -0.108 0.000 1.035 20 S CA 1.116 59.280 58.200 -0.059 0.000 1.018 20 S CB -0.563 62.633 63.200 -0.007 0.000 0.876 20 S HN 0.610 nan 8.310 nan 0.000 0.448 21 A N 1.562 124.305 122.820 -0.129 0.000 1.877 21 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 21 A C 2.373 179.835 177.584 -0.204 0.000 1.186 21 A CA 1.811 53.768 52.037 -0.134 0.000 0.620 21 A CB -1.183 17.750 19.000 -0.111 0.000 0.822 21 A HN 0.522 nan 8.150 nan 0.000 0.443 22 A N -0.319 122.280 122.820 -0.368 0.000 1.877 22 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 22 A C 2.158 179.541 177.584 -0.336 0.000 1.186 22 A CA 1.560 53.306 52.037 -0.485 0.000 0.620 22 A CB -0.568 17.727 19.000 -1.175 0.000 0.822 22 A HN 0.487 nan 8.150 nan 0.000 0.443 23 I N -0.418 119.967 120.570 -0.307 0.000 2.233 23 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 23 I C 2.963 178.996 176.117 -0.139 0.000 1.093 23 I CA 0.926 62.132 61.300 -0.156 0.000 1.380 23 I CB -0.298 37.651 38.000 -0.085 0.000 1.067 23 I HN 0.342 nan 8.210 nan 0.000 0.413 24 A N 0.166 122.916 122.820 -0.117 0.000 1.940 24 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 24 A C 2.350 179.887 177.584 -0.078 0.000 1.176 24 A CA 2.542 54.531 52.037 -0.080 0.000 0.631 24 A CB -1.037 17.937 19.000 -0.043 0.000 0.814 24 A HN 0.402 nan 8.150 nan 0.000 0.446 25 T N -0.649 113.849 114.554 -0.093 0.000 2.851 25 T HA 0.052 4.402 4.350 -0.000 0.000 0.262 25 T C 2.005 176.662 174.700 -0.072 0.000 1.043 25 T CA 1.171 63.226 62.100 -0.075 0.000 1.140 25 T CB -0.538 68.280 68.868 -0.083 0.000 0.872 25 T HN 0.575 nan 8.240 nan 0.000 0.446 26 G N 1.609 110.357 108.800 -0.087 0.000 2.446 26 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 26 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 26 G C 1.485 176.324 174.900 -0.102 0.000 1.168 26 G CA 0.622 45.677 45.100 -0.076 0.000 0.771 26 G HN 0.420 nan 8.290 nan 0.000 0.551 27 L N 0.827 121.952 121.223 -0.162 0.000 1.989 27 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 27 L C 3.435 180.242 176.870 -0.104 0.000 1.071 27 L CA 1.348 56.043 54.840 -0.240 0.000 0.749 27 L CB -0.488 41.302 42.059 -0.448 0.000 0.890 27 L HN 0.292 nan 8.230 nan 0.000 0.431 28 A N -0.807 121.986 122.820 -0.046 0.000 1.978 28 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 28 A C 2.207 179.789 177.584 -0.002 0.000 1.170 28 A CA 1.610 53.655 52.037 0.013 0.000 0.636 28 A CB -0.493 18.524 19.000 0.028 0.000 0.810 28 A HN 0.537 nan 8.150 nan 0.000 0.448 29 Q N -0.825 118.960 119.800 -0.024 0.000 2.291 29 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 29 Q C 0.975 176.967 176.000 -0.013 0.000 0.970 29 Q CA 0.770 56.562 55.803 -0.019 0.000 0.876 29 Q CB 0.006 28.729 28.738 -0.025 0.000 0.935 29 Q HN 0.351 nan 8.270 nan 0.000 0.455 30 K N -0.606 119.782 120.400 -0.020 0.000 2.476 30 K HA 0.095 4.414 4.320 -0.000 0.000 0.196 30 K C 0.871 177.480 176.600 0.014 0.000 1.025 30 K CA 0.611 56.892 56.287 -0.010 0.000 1.138 30 K CB 0.823 33.305 32.500 -0.030 0.000 0.860 30 K HN 0.350 nan 8.250 nan 0.000 0.515 31 G N 1.634 110.447 108.800 0.022 0.000 2.176 31 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 31 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 31 G C -0.143 174.800 174.900 0.072 0.000 0.979 31 G CA -0.126 44.998 45.100 0.040 0.000 0.641 31 G HN 0.139 nan 8.290 nan 0.000 0.530 32 K N 1.055 121.513 120.400 0.097 0.000 2.316 32 K HA 0.307 4.627 4.320 -0.000 0.000 0.289 32 K C 0.465 177.194 176.600 0.215 0.000 1.070 32 K CA -0.522 55.882 56.287 0.195 0.000 0.928 32 K CB 1.429 34.103 32.500 0.290 0.000 1.039 32 K HN 0.429 nan 8.250 nan 0.000 0.480 33 K N 2.154 122.675 120.400 0.201 0.000 2.436 33 K HA 0.039 4.359 4.320 -0.000 0.000 0.282 33 K C -0.757 176.108 176.600 0.442 0.000 1.044 33 K CA 0.574 56.988 56.287 0.212 0.000 1.028 33 K CB 0.303 32.803 32.500 0.001 0.000 0.919 33 K HN 0.443 nan 8.250 nan 0.000 0.474 34 T N 2.973 117.848 114.554 0.534 0.000 2.886 34 T HA 0.284 4.634 4.350 -0.000 0.000 0.292 34 T C -1.496 173.429 174.700 0.375 0.000 1.012 34 T CA -0.743 61.640 62.100 0.472 0.000 0.982 34 T CB 1.734 70.749 68.868 0.245 0.000 1.018 34 T HN 0.402 nan 8.240 nan 0.000 0.451 35 V N 3.454 123.351 119.914 -0.028 0.000 2.604 35 V HA 0.858 4.978 4.120 -0.000 0.000 0.305 35 V C -0.837 175.182 176.094 -0.126 0.000 1.043 35 V CA -0.630 61.505 62.300 -0.275 0.000 0.888 35 V CB 1.791 33.050 31.823 -0.940 0.000 0.995 35 V HN 0.721 nan 8.190 nan 0.000 0.429 36 V N 8.061 127.931 119.914 -0.073 0.000 2.448 36 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 36 V C -0.446 175.611 176.094 -0.063 0.000 1.025 36 V CA -0.433 61.845 62.300 -0.038 0.000 0.859 36 V CB 1.534 33.347 31.823 -0.015 0.000 0.988 36 V HN 0.817 nan 8.190 nan 0.000 0.431 37 I N 5.509 126.063 120.570 -0.027 0.000 2.404 37 I HA 0.406 4.576 4.170 -0.000 0.000 0.293 37 I C -0.530 175.622 176.117 0.058 0.000 0.992 37 I CA -0.617 60.628 61.300 -0.092 0.000 1.149 37 I CB 1.798 39.682 38.000 -0.194 0.000 1.315 37 I HN 0.504 nan 8.210 nan 0.000 0.446 38 D N 5.497 125.894 120.400 -0.005 0.000 2.352 38 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 38 D C 0.298 176.696 176.300 0.164 0.000 1.224 38 D CA 0.196 54.256 54.000 0.099 0.000 0.879 38 D CB 0.506 41.341 40.800 0.059 0.000 1.057 38 D HN 0.298 nan 8.370 nan 0.000 0.491 39 F N 1.710 121.753 119.950 0.155 0.000 2.765 39 F HA 0.191 4.717 4.527 -0.000 0.000 0.302 39 F C 1.764 177.645 175.800 0.135 0.000 1.111 39 F CA -0.135 57.994 58.000 0.215 0.000 1.359 39 F CB 0.346 39.461 39.000 0.191 0.000 1.097 39 F HN 0.417 nan 8.300 nan 0.000 0.577 40 A N 1.131 124.098 122.820 0.245 0.000 3.063 40 A HA 0.360 4.680 4.320 -0.000 0.000 0.263 40 A C 0.144 177.793 177.584 0.108 0.000 1.736 40 A CA -0.251 51.881 52.037 0.157 0.000 1.408 40 A CB -1.632 17.439 19.000 0.119 0.000 1.108 40 A HN 0.095 nan 8.150 nan 0.000 0.621 41 I N 0.382 121.012 120.570 0.100 0.000 2.696 41 I HA 0.415 4.585 4.170 -0.000 0.000 0.284 41 I C 1.612 177.754 176.117 0.042 0.000 1.129 41 I CA 1.758 63.090 61.300 0.055 0.000 1.410 41 I CB 0.739 38.749 38.000 0.017 0.000 1.399 41 I HN 0.708 nan 8.210 nan 0.000 0.579 42 G N 4.856 113.674 108.800 0.030 0.000 2.990 42 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.225 42 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.225 42 G C 0.429 175.345 174.900 0.028 0.000 1.304 42 G CA 0.108 45.224 45.100 0.025 0.000 0.816 42 G HN 0.486 nan 8.290 nan 0.000 0.528 43 L N 2.771 124.015 121.223 0.036 0.000 2.709 43 L HA 0.365 4.705 4.340 -0.000 0.000 0.236 43 L C 1.204 178.097 176.870 0.039 0.000 1.266 43 L CA -0.720 54.140 54.840 0.033 0.000 0.987 43 L CB 0.541 42.620 42.059 0.033 0.000 1.306 43 L HN 0.548 nan 8.230 nan 0.000 0.467 44 R N -0.985 119.536 120.500 0.036 0.000 2.643 44 R HA 0.124 4.464 4.340 -0.000 0.000 0.270 44 R C -0.054 176.264 176.300 0.031 0.000 1.061 44 R CA -0.003 56.121 56.100 0.039 0.000 1.107 44 R CB 0.792 31.113 30.300 0.035 0.000 0.999 44 R HN 0.233 nan 8.270 nan 0.000 0.460 45 N N 1.123 119.842 118.700 0.033 0.000 2.026 45 N HA -0.060 4.680 4.740 -0.000 0.000 0.239 45 N C 0.902 176.423 175.510 0.018 0.000 1.283 45 N CA -0.040 53.024 53.050 0.024 0.000 0.816 45 N CB -0.038 38.467 38.487 0.029 0.000 1.263 45 N HN 0.553 nan 8.380 nan 0.000 0.470 46 L N 2.300 123.537 121.223 0.023 0.000 2.012 46 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 46 L C 1.621 178.491 176.870 -0.000 0.000 1.073 46 L CA 2.403 57.250 54.840 0.012 0.000 0.748 46 L CB -0.761 41.310 42.059 0.019 0.000 0.891 46 L HN 0.345 nan 8.230 nan 0.000 0.431 47 D N -1.032 119.370 120.400 0.002 0.000 2.218 47 D HA -0.246 4.394 4.640 -0.000 0.000 0.204 47 D C 2.182 178.478 176.300 -0.007 0.000 0.976 47 D CA 1.327 55.324 54.000 -0.005 0.000 0.853 47 D CB -0.517 40.282 40.800 -0.002 0.000 0.939 47 D HN 0.397 nan 8.370 nan 0.000 0.481 48 L N 0.434 121.655 121.223 -0.003 0.000 2.044 48 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 48 L C 2.254 179.118 176.870 -0.009 0.000 1.075 48 L CA 1.133 55.970 54.840 -0.005 0.000 0.747 48 L CB -0.412 41.647 42.059 -0.000 0.000 0.903 48 L HN -0.099 nan 8.230 nan 0.000 0.435 49 I N -0.392 120.172 120.570 -0.010 0.000 2.315 49 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 49 I C 2.195 178.296 176.117 -0.027 0.000 1.117 49 I CA 1.240 62.529 61.300 -0.017 0.000 1.404 49 I CB -1.133 36.855 38.000 -0.020 0.000 1.071 49 I HN 0.321 nan 8.210 nan 0.000 0.419 50 M N -0.071 119.513 119.600 -0.027 0.000 2.618 50 M HA 0.192 4.672 4.480 -0.000 0.000 0.240 50 M C 1.326 177.607 176.300 -0.030 0.000 1.123 50 M CA 0.632 55.911 55.300 -0.034 0.000 1.060 50 M CB -0.916 31.664 32.600 -0.035 0.000 1.535 50 M HN 0.405 nan 8.290 nan 0.000 0.507 51 G N 1.864 110.650 108.800 -0.023 0.000 2.273 51 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 51 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 51 G C 0.527 175.414 174.900 -0.022 0.000 1.047 51 G CA 0.418 45.506 45.100 -0.021 0.000 0.869 51 G HN 0.736 nan 8.290 nan 0.000 0.502 52 C N -2.483 116.805 119.300 -0.021 0.000 3.125 52 C HA 0.591 5.051 4.460 -0.000 0.000 0.284 52 C C 1.601 176.580 174.990 -0.017 0.000 1.386 52 C CA 0.388 59.393 59.018 -0.020 0.000 1.763 52 C CB 0.072 27.799 27.740 -0.022 0.000 2.377 52 C HN 0.555 nan 8.230 nan 0.000 0.620 53 E N 2.477 122.668 120.200 -0.015 0.000 2.086 53 E HA -0.310 4.039 4.350 -0.000 0.000 0.205 53 E C 2.204 178.792 176.600 -0.019 0.000 1.027 53 E CA 2.326 58.718 56.400 -0.014 0.000 0.830 53 E CB -0.094 29.599 29.700 -0.012 0.000 0.751 53 E HN 0.864 nan 8.360 nan 0.000 0.456 54 R N 0.052 120.541 120.500 -0.019 0.000 2.346 54 R HA 0.017 4.357 4.340 -0.000 0.000 0.199 54 R C 1.454 177.738 176.300 -0.026 0.000 1.015 54 R CA 0.607 56.693 56.100 -0.023 0.000 1.058 54 R CB -0.002 30.286 30.300 -0.020 0.000 0.921 54 R HN 0.022 nan 8.270 nan 0.000 0.475 55 R N 0.473 120.958 120.500 -0.024 0.000 2.397 55 R HA 0.195 4.535 4.340 -0.000 0.000 0.241 55 R C -0.246 176.036 176.300 -0.030 0.000 0.914 55 R CA -0.203 55.883 56.100 -0.024 0.000 1.071 55 R CB 0.978 31.270 30.300 -0.014 0.000 1.116 55 R HN -0.021 nan 8.270 nan 0.000 0.524 56 V N 2.244 122.138 119.914 -0.034 0.000 2.434 56 V HA -0.066 4.054 4.120 -0.000 0.000 0.281 56 V C 1.234 177.271 176.094 -0.095 0.000 1.005 56 V CA 0.557 62.832 62.300 -0.041 0.000 1.089 56 V CB 0.950 32.756 31.823 -0.029 0.000 0.978 56 V HN 0.030 nan 8.190 nan 0.000 0.474 57 V N 4.955 124.787 119.914 -0.137 0.000 2.743 57 V HA 0.233 4.353 4.120 -0.000 0.000 0.237 57 V C 0.068 175.829 176.094 -0.555 0.000 1.113 57 V CA 0.541 62.623 62.300 -0.363 0.000 1.141 57 V CB -0.077 31.517 31.823 -0.381 0.000 0.873 57 V HN 0.681 nan 8.190 nan 0.000 0.486 58 Y N 0.713 121.022 120.300 0.015 0.000 2.570 58 Y HA 0.620 5.170 4.550 -0.000 0.000 0.345 58 Y C -0.485 175.428 175.900 0.021 0.000 1.014 58 Y CA -1.776 56.335 58.100 0.017 0.000 1.063 58 Y CB 1.426 39.897 38.460 0.017 0.000 1.272 58 Y HN 0.369 nan 8.280 nan 0.000 0.477 59 D N -1.028 119.496 120.400 0.207 0.000 2.687 59 D HA 0.221 4.861 4.640 -0.000 0.000 0.264 59 D C 0.435 176.841 176.300 0.176 0.000 1.091 59 D CA -0.645 53.440 54.000 0.142 0.000 1.123 59 D CB 0.373 41.236 40.800 0.106 0.000 1.407 59 D HN 0.250 nan 8.370 nan 0.000 0.591 60 F N 0.410 120.333 119.950 -0.044 0.000 2.120 60 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 60 F C 1.789 177.542 175.800 -0.078 0.000 1.095 60 F CA 1.173 59.114 58.000 -0.098 0.000 1.249 60 F CB -0.464 38.426 39.000 -0.183 0.000 0.995 60 F HN 0.208 nan 8.300 nan 0.000 0.480 61 V N 0.472 120.426 119.914 0.067 0.000 2.307 61 V HA -0.313 3.807 4.120 -0.000 0.000 0.245 61 V C 1.990 178.089 176.094 0.009 0.000 1.045 61 V CA 2.113 64.387 62.300 -0.044 0.000 1.024 61 V CB -1.043 30.752 31.823 -0.048 0.000 0.651 61 V HN 0.317 nan 8.190 nan 0.000 0.449 62 N N 0.211 118.947 118.700 0.059 0.000 2.137 62 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 62 N C 1.677 177.193 175.510 0.011 0.000 1.017 62 N CA 1.469 54.551 53.050 0.053 0.000 0.859 62 N CB -0.282 38.285 38.487 0.132 0.000 1.002 62 N HN 0.333 nan 8.380 nan 0.000 0.428 63 V N 1.288 121.230 119.914 0.046 0.000 2.323 63 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 63 V C 2.105 178.208 176.094 0.015 0.000 1.041 63 V CA 1.282 63.598 62.300 0.028 0.000 1.025 63 V CB -0.439 31.430 31.823 0.076 0.000 0.656 63 V HN 0.294 nan 8.190 nan 0.000 0.451 64 I N -0.059 120.523 120.570 0.020 0.000 2.194 64 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 64 I C 2.338 178.435 176.117 -0.034 0.000 1.093 64 I CA 1.749 63.032 61.300 -0.028 0.000 1.355 64 I CB -0.321 37.614 38.000 -0.109 0.000 1.046 64 I HN 0.401 nan 8.210 nan 0.000 0.413 65 Q N 0.323 120.103 119.800 -0.033 0.000 2.415 65 Q HA 0.095 4.435 4.340 -0.000 0.000 0.206 65 Q C 1.399 177.380 176.000 -0.032 0.000 0.946 65 Q CA 0.537 56.322 55.803 -0.031 0.000 0.951 65 Q CB 0.388 29.110 28.738 -0.027 0.000 1.026 65 Q HN 0.678 nan 8.270 nan 0.000 0.510 66 G N 1.302 110.080 108.800 -0.037 0.000 2.168 66 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 66 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 66 G C 0.355 175.214 174.900 -0.069 0.000 0.977 66 G CA 0.568 45.640 45.100 -0.047 0.000 0.659 66 G HN 0.363 nan 8.290 nan 0.000 0.533 67 D N 0.374 120.729 120.400 -0.076 0.000 2.347 67 D HA 0.463 5.103 4.640 -0.000 0.000 0.213 67 D C 1.288 177.433 176.300 -0.259 0.000 0.985 67 D CA 1.531 55.465 54.000 -0.109 0.000 0.879 67 D CB 0.328 41.099 40.800 -0.048 0.000 0.919 67 D HN 1.166 nan 8.370 nan 0.000 0.526 68 A N -0.403 122.261 122.820 -0.261 0.000 2.605 68 A HA 0.528 4.848 4.320 -0.000 0.000 0.294 68 A C -0.093 177.374 177.584 -0.194 0.000 1.062 68 A CA -0.726 51.069 52.037 -0.404 0.000 0.682 68 A CB 0.882 19.464 19.000 -0.698 0.000 1.278 68 A HN 0.012 nan 8.150 nan 0.000 0.410 69 T N -0.466 113.992 114.554 -0.161 0.000 2.862 69 T HA 0.555 4.905 4.350 -0.000 0.000 0.276 69 T C 1.320 175.996 174.700 -0.040 0.000 0.974 69 T CA -0.410 61.645 62.100 -0.076 0.000 0.966 69 T CB 0.412 69.245 68.868 -0.058 0.000 1.072 69 T HN 0.516 nan 8.240 nan 0.000 0.538 70 L N 0.920 122.131 121.223 -0.020 0.000 2.012 70 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 70 L C 3.133 180.010 176.870 0.012 0.000 1.073 70 L CA 1.752 56.587 54.840 -0.008 0.000 0.748 70 L CB -0.690 41.361 42.059 -0.015 0.000 0.891 70 L HN 0.836 nan 8.230 nan 0.000 0.431 71 N N 0.147 118.850 118.700 0.006 0.000 2.137 71 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 71 N C 1.769 177.315 175.510 0.061 0.000 1.017 71 N CA 1.693 54.757 53.050 0.024 0.000 0.859 71 N CB 0.052 38.544 38.487 0.009 0.000 1.002 71 N HN 0.533 nan 8.380 nan 0.000 0.428 72 Q N -0.541 119.292 119.800 0.055 0.000 2.212 72 Q HA 0.095 4.435 4.340 -0.000 0.000 0.199 72 Q C 1.945 178.084 176.000 0.233 0.000 0.950 72 Q CA 1.186 57.071 55.803 0.137 0.000 0.863 72 Q CB 0.091 28.852 28.738 0.037 0.000 0.944 72 Q HN 0.447 nan 8.270 nan 0.000 0.465 73 A N 0.496 123.409 122.820 0.155 0.000 1.956 73 A HA 0.118 4.438 4.320 -0.000 0.000 0.212 73 A C 0.927 178.576 177.584 0.107 0.000 1.188 73 A CA -0.098 52.040 52.037 0.169 0.000 0.675 73 A CB -0.148 18.926 19.000 0.123 0.000 0.845 73 A HN 0.194 nan 8.150 nan 0.000 0.455 74 L N 1.352 122.628 121.223 0.088 0.000 2.540 74 L HA 0.084 4.424 4.340 -0.000 0.000 0.276 74 L C -0.575 176.405 176.870 0.183 0.000 1.212 74 L CA 0.266 55.178 54.840 0.120 0.000 0.893 74 L CB 0.301 42.435 42.059 0.125 0.000 1.138 74 L HN 0.307 nan 8.230 nan 0.000 0.491 75 I N 4.411 125.079 120.570 0.163 0.000 2.336 75 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 75 I C 0.297 176.475 176.117 0.102 0.000 0.991 75 I CA -0.568 60.802 61.300 0.117 0.000 1.227 75 I CB 1.476 39.502 38.000 0.044 0.000 1.366 75 I HN 0.546 nan 8.210 nan 0.000 0.466 76 K N 5.258 125.671 120.400 0.021 0.000 2.322 76 K HA 0.094 4.414 4.320 -0.000 0.000 0.283 76 K C -0.317 176.146 176.600 -0.228 0.000 1.042 76 K CA -0.439 55.670 56.287 -0.295 0.000 0.958 76 K CB 0.755 33.129 32.500 -0.210 0.000 0.984 76 K HN 0.515 nan 8.250 nan 0.000 0.473 77 D N 3.051 123.272 120.400 -0.299 0.000 2.423 77 D HA -0.066 4.574 4.640 -0.000 0.000 0.238 77 D C 1.055 177.279 176.300 -0.128 0.000 1.142 77 D CA 0.460 54.361 54.000 -0.165 0.000 0.884 77 D CB 1.059 41.772 40.800 -0.146 0.000 1.199 77 D HN 0.596 nan 8.370 nan 0.000 0.438 78 K N 1.789 122.140 120.400 -0.083 0.000 2.155 78 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 78 K C 1.335 177.901 176.600 -0.057 0.000 1.052 78 K CA 1.005 57.255 56.287 -0.062 0.000 0.948 78 K CB 0.236 32.709 32.500 -0.045 0.000 0.728 78 K HN 0.343 nan 8.250 nan 0.000 0.448 79 R N -1.035 119.429 120.500 -0.059 0.000 2.342 79 R HA 0.158 4.498 4.340 -0.000 0.000 0.204 79 R C -0.221 176.049 176.300 -0.049 0.000 0.882 79 R CA 0.341 56.413 56.100 -0.047 0.000 1.041 79 R CB 1.239 31.515 30.300 -0.040 0.000 1.188 79 R HN -0.071 nan 8.270 nan 0.000 0.598 80 T N 1.557 116.073 114.554 -0.062 0.000 2.809 80 T HA 0.240 4.590 4.350 -0.000 0.000 0.284 80 T C -0.626 174.034 174.700 -0.066 0.000 0.992 80 T CA -0.786 61.282 62.100 -0.053 0.000 0.957 80 T CB 2.045 70.885 68.868 -0.047 0.000 0.942 80 T HN -0.067 nan 8.240 nan 0.000 0.439 81 E N 2.585 122.757 120.200 -0.046 0.000 2.458 81 E HA -0.017 4.333 4.350 -0.000 0.000 0.264 81 E C 0.808 177.401 176.600 -0.012 0.000 1.097 81 E CA 0.305 56.682 56.400 -0.038 0.000 0.973 81 E CB 0.126 29.818 29.700 -0.013 0.000 0.963 81 E HN 0.852 nan 8.360 nan 0.000 0.451 82 N N -1.356 117.357 118.700 0.023 0.000 2.681 82 N HA -0.268 4.472 4.740 -0.000 0.000 0.250 82 N C -0.508 175.118 175.510 0.192 0.000 1.133 82 N CA 0.547 53.678 53.050 0.134 0.000 0.732 82 N CB -1.485 37.069 38.487 0.113 0.000 1.107 82 N HN 0.210 nan 8.380 nan 0.000 0.559 83 L N -0.135 121.097 121.223 0.016 0.000 2.341 83 L HA 0.693 5.033 4.340 -0.000 0.000 0.278 83 L C -1.096 175.690 176.870 -0.141 0.000 1.005 83 L CA -1.268 53.602 54.840 0.049 0.000 0.818 83 L CB 1.027 43.071 42.059 -0.024 0.000 1.259 83 L HN 0.144 nan 8.230 nan 0.000 0.418 84 Y N 4.315 124.696 120.300 0.136 0.000 2.576 84 Y HA 0.706 5.256 4.550 -0.000 0.000 0.346 84 Y C -0.556 175.330 175.900 -0.023 0.000 1.018 84 Y CA -0.678 57.471 58.100 0.082 0.000 1.050 84 Y CB 2.015 40.586 38.460 0.185 0.000 1.280 84 Y HN 0.394 nan 8.280 nan 0.000 0.474 85 I N 2.742 123.382 120.570 0.117 0.000 2.498 85 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 85 I C -1.457 174.653 176.117 -0.011 0.000 1.032 85 I CA -0.740 60.569 61.300 0.016 0.000 1.073 85 I CB 1.936 39.936 38.000 -0.000 0.000 1.251 85 I HN 0.282 nan 8.210 nan 0.000 0.426 86 L N 9.694 130.861 121.223 -0.094 0.000 2.301 86 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 86 L C -2.450 174.342 176.870 -0.129 0.000 1.022 86 L CA -1.980 52.769 54.840 -0.152 0.000 0.854 86 L CB 0.642 42.499 42.059 -0.336 0.000 1.226 86 L HN 0.254 nan 8.230 nan 0.000 0.429 87 P HA 0.307 nan 4.420 nan 0.000 0.276 87 P C -0.934 176.381 177.300 0.026 0.000 1.244 87 P CA -0.476 62.620 63.100 -0.008 0.000 0.801 87 P CB 1.064 32.769 31.700 0.009 0.000 1.006 88 A N 1.309 124.159 122.820 0.049 0.000 2.286 88 A HA 0.442 4.762 4.320 -0.000 0.000 0.286 88 A C 0.482 178.106 177.584 0.067 0.000 1.097 88 A CA -0.367 51.722 52.037 0.086 0.000 0.821 88 A CB -0.012 19.039 19.000 0.085 0.000 1.076 88 A HN 0.519 nan 8.150 nan 0.000 0.490 89 S N -0.657 115.081 115.700 0.063 0.000 2.565 89 S HA 0.144 4.614 4.470 -0.000 0.000 0.274 89 S C 0.802 175.420 174.600 0.029 0.000 1.309 89 S CA -0.261 57.964 58.200 0.041 0.000 1.043 89 S CB 0.657 63.873 63.200 0.027 0.000 0.939 89 S HN 0.663 nan 8.310 nan 0.000 0.504 90 Q N 1.567 121.380 119.800 0.022 0.000 2.435 90 Q HA -0.000 4.339 4.340 -0.000 0.000 0.207 90 Q C 0.683 176.691 176.000 0.013 0.000 0.956 90 Q CA 0.366 56.179 55.803 0.017 0.000 0.917 90 Q CB 0.039 28.784 28.738 0.012 0.000 0.997 90 Q HN 0.723 nan 8.270 nan 0.000 0.497 91 T N 1.153 115.714 114.554 0.011 0.000 2.926 91 T HA 0.103 4.453 4.350 -0.000 0.000 0.307 91 T C -0.205 174.497 174.700 0.004 0.000 1.059 91 T CA -0.419 61.684 62.100 0.006 0.000 1.122 91 T CB 0.429 69.297 68.868 0.001 0.000 0.972 91 T HN 0.256 nan 8.240 nan 0.000 0.545 92 R N 2.448 122.949 120.500 0.002 0.000 2.445 92 R HA 0.667 5.007 4.340 -0.000 0.000 0.308 92 R C -1.671 174.626 176.300 -0.004 0.000 0.961 92 R CA -0.846 55.255 56.100 0.002 0.000 0.862 92 R CB 1.226 31.529 30.300 0.005 0.000 1.144 92 R HN 0.547 nan 8.270 nan 0.000 0.447 93 D N 2.033 122.428 120.400 -0.008 0.000 2.104 93 D HA 0.059 4.699 4.640 -0.000 0.000 0.144 93 D C -0.076 176.212 176.300 -0.019 0.000 1.137 93 D CA -0.397 53.594 54.000 -0.014 0.000 1.014 93 D CB 1.275 42.063 40.800 -0.020 0.000 2.540 93 D HN 0.688 nan 8.370 nan 0.000 0.548 94 K N 1.164 121.556 120.400 -0.014 0.000 2.103 94 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 94 K C 0.698 177.283 176.600 -0.024 0.000 1.048 94 K CA 1.418 57.697 56.287 -0.012 0.000 0.930 94 K CB 0.240 32.735 32.500 -0.008 0.000 0.716 94 K HN 0.430 nan 8.250 nan 0.000 0.444 95 D N 0.057 120.439 120.400 -0.030 0.000 2.323 95 D HA -0.035 4.605 4.640 -0.000 0.000 0.209 95 D C 1.646 177.911 176.300 -0.057 0.000 0.973 95 D CA 0.609 54.586 54.000 -0.039 0.000 0.874 95 D CB -0.020 40.760 40.800 -0.032 0.000 0.930 95 D HN 0.183 nan 8.370 nan 0.000 0.521 96 A N 1.386 124.169 122.820 -0.060 0.000 1.929 96 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 96 A C 1.347 178.847 177.584 -0.140 0.000 1.211 96 A CA 1.028 53.014 52.037 -0.084 0.000 0.657 96 A CB -0.868 18.086 19.000 -0.077 0.000 0.827 96 A HN 0.271 nan 8.150 nan 0.000 0.462 97 L N 1.278 122.400 121.223 -0.168 0.000 2.281 97 L HA 0.324 4.664 4.340 -0.000 0.000 0.285 97 L C 0.443 177.236 176.870 -0.128 0.000 1.074 97 L CA -0.312 54.378 54.840 -0.249 0.000 0.817 97 L CB 1.047 42.924 42.059 -0.304 0.000 1.168 97 L HN 0.424 nan 8.230 nan 0.000 0.434 98 T N -0.727 113.759 114.554 -0.114 0.000 2.925 98 T HA 0.379 4.728 4.350 -0.000 0.000 0.285 98 T C 1.179 175.891 174.700 0.020 0.000 1.021 98 T CA -0.959 61.114 62.100 -0.045 0.000 1.042 98 T CB 1.930 70.774 68.868 -0.040 0.000 1.037 98 T HN 0.450 nan 8.240 nan 0.000 0.481 99 R N 0.759 121.293 120.500 0.057 0.000 2.091 99 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 99 R C 2.186 178.614 176.300 0.213 0.000 1.136 99 R CA 1.864 58.090 56.100 0.210 0.000 0.959 99 R CB -0.462 29.880 30.300 0.070 0.000 0.856 99 R HN 0.921 nan 8.270 nan 0.000 0.437 100 E N -0.105 120.151 120.200 0.093 0.000 2.028 100 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 100 E C 2.044 178.646 176.600 0.004 0.000 0.988 100 E CA 1.273 57.705 56.400 0.054 0.000 0.799 100 E CB -0.250 29.467 29.700 0.029 0.000 0.755 100 E HN 0.367 nan 8.360 nan 0.000 0.447 101 G N 0.848 109.640 108.800 -0.014 0.000 2.480 101 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 101 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 101 G C 1.686 176.566 174.900 -0.033 0.000 1.200 101 G CA 1.230 46.307 45.100 -0.038 0.000 0.782 101 G HN 0.248 nan 8.290 nan 0.000 0.554 102 V N 1.892 121.785 119.914 -0.035 0.000 2.250 102 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 102 V C 3.396 179.400 176.094 -0.150 0.000 1.060 102 V CA 2.424 64.746 62.300 0.035 0.000 1.030 102 V CB -1.158 30.793 31.823 0.212 0.000 0.643 102 V HN 0.521 nan 8.190 nan 0.000 0.445 103 A N -0.089 122.486 122.820 -0.408 0.000 1.917 103 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 103 A C 2.264 179.696 177.584 -0.254 0.000 1.182 103 A CA 2.611 54.266 52.037 -0.637 0.000 0.633 103 A CB -0.545 18.197 19.000 -0.430 0.000 0.819 103 A HN 0.602 nan 8.150 nan 0.000 0.448 104 K N -0.431 119.896 120.400 -0.121 0.000 2.025 104 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 104 K C 1.698 178.276 176.600 -0.037 0.000 1.049 104 K CA 1.619 57.872 56.287 -0.058 0.000 0.933 104 K CB -0.512 31.971 32.500 -0.028 0.000 0.714 104 K HN 0.136 nan 8.250 nan 0.000 0.438 105 V N 1.623 121.535 119.914 -0.004 0.000 2.282 105 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 105 V C 2.339 178.417 176.094 -0.026 0.000 1.057 105 V CA 2.093 64.405 62.300 0.020 0.000 1.032 105 V CB -0.478 31.433 31.823 0.146 0.000 0.645 105 V HN 0.344 nan 8.190 nan 0.000 0.447 106 L N -0.382 120.813 121.223 -0.046 0.000 2.042 106 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 106 L C 2.397 179.244 176.870 -0.038 0.000 1.076 106 L CA 1.669 56.478 54.840 -0.052 0.000 0.749 106 L CB -0.815 41.193 42.059 -0.085 0.000 0.893 106 L HN 0.362 nan 8.230 nan 0.000 0.432 107 D N 0.019 120.389 120.400 -0.050 0.000 2.097 107 D HA -0.177 4.462 4.640 -0.000 0.000 0.195 107 D C 1.795 178.092 176.300 -0.005 0.000 0.989 107 D CA 1.277 55.261 54.000 -0.025 0.000 0.827 107 D CB -0.198 40.584 40.800 -0.030 0.000 0.966 107 D HN 0.297 nan 8.370 nan 0.000 0.456 108 D N 0.283 120.679 120.400 -0.007 0.000 2.144 108 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 108 D C 2.363 178.686 176.300 0.039 0.000 0.984 108 D CA 0.396 54.399 54.000 0.006 0.000 0.834 108 D CB -0.229 40.570 40.800 -0.002 0.000 0.955 108 D HN 0.251 nan 8.370 nan 0.000 0.465 109 L N 0.418 121.668 121.223 0.045 0.000 2.072 109 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 109 L C 2.351 179.354 176.870 0.221 0.000 1.079 109 L CA 0.970 55.899 54.840 0.149 0.000 0.752 109 L CB -0.274 41.767 42.059 -0.031 0.000 0.906 109 L HN -0.079 nan 8.230 nan 0.000 0.436 110 K N 0.370 120.831 120.400 0.102 0.000 2.113 110 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 110 K C 2.154 178.783 176.600 0.048 0.000 1.047 110 K CA 1.516 57.847 56.287 0.074 0.000 0.928 110 K CB -0.291 32.226 32.500 0.029 0.000 0.716 110 K HN 0.310 nan 8.250 nan 0.000 0.446 111 A N 0.686 123.528 122.820 0.036 0.000 2.067 111 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 111 A C 1.792 179.367 177.584 -0.014 0.000 1.158 111 A CA 1.090 53.131 52.037 0.006 0.000 0.661 111 A CB -0.332 18.669 19.000 0.001 0.000 0.801 111 A HN 0.213 nan 8.150 nan 0.000 0.452 112 M N -0.335 119.267 119.600 0.002 0.000 2.563 112 M HA 0.067 4.547 4.480 -0.000 0.000 0.231 112 M C -0.390 175.772 176.300 -0.231 0.000 1.136 112 M CA 0.222 55.459 55.300 -0.105 0.000 1.026 112 M CB -0.001 32.550 32.600 -0.083 0.000 1.597 112 M HN 0.238 nan 8.290 nan 0.000 0.495 113 D N -0.130 120.206 120.400 -0.107 0.000 2.907 113 D HA -0.162 4.478 4.640 -0.000 0.000 0.226 113 D C -0.756 175.461 176.300 -0.139 0.000 1.141 113 D CA 0.763 54.696 54.000 -0.111 0.000 0.779 113 D CB -1.586 39.136 40.800 -0.130 0.000 1.095 113 D HN 0.258 nan 8.370 nan 0.000 0.430 114 F N 1.149 121.080 119.950 -0.031 0.000 2.543 114 F HA 0.055 4.582 4.527 0.000 0.000 0.375 114 F C 2.108 177.895 175.800 -0.022 0.000 1.075 114 F CA 0.427 58.426 58.000 -0.002 0.000 1.225 114 F CB 0.515 39.514 39.000 -0.002 0.000 1.099 114 F HN -0.118 nan 8.300 nan 0.000 0.561 115 E N 2.345 122.648 120.200 0.173 0.000 2.112 115 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 115 E C -0.377 176.063 176.600 -0.266 0.000 0.979 115 E CA 0.883 57.257 56.400 -0.044 0.000 0.814 115 E CB 0.226 29.948 29.700 0.035 0.000 0.762 115 E HN 0.318 nan 8.360 nan 0.000 0.460 116 F N 0.173 120.216 119.950 0.155 0.000 2.529 116 F HA 0.425 4.952 4.527 -0.000 0.000 0.320 116 F C -0.301 175.541 175.800 0.069 0.000 1.118 116 F CA -0.677 57.383 58.000 0.100 0.000 0.915 116 F CB 1.587 40.634 39.000 0.079 0.000 1.161 116 F HN -0.225 nan 8.300 nan 0.000 0.445 117 I N 4.592 125.273 120.570 0.184 0.000 2.495 117 I HA 0.300 4.470 4.170 -0.000 0.000 0.277 117 I C -1.066 175.112 176.117 0.101 0.000 1.045 117 I CA -0.716 60.621 61.300 0.063 0.000 1.135 117 I CB 1.348 39.356 38.000 0.014 0.000 1.241 117 I HN 0.177 nan 8.210 nan 0.000 0.469 118 V N 5.076 125.041 119.914 0.085 0.000 2.406 118 V HA 0.202 4.322 4.120 -0.000 0.000 0.272 118 V C 0.016 176.164 176.094 0.090 0.000 1.043 118 V CA -0.319 62.032 62.300 0.084 0.000 0.915 118 V CB 1.205 33.060 31.823 0.054 0.000 0.988 118 V HN 0.757 nan 8.190 nan 0.000 0.466 119 C N 4.057 123.414 119.300 0.094 0.000 2.251 119 C HA 0.356 4.816 4.460 -0.000 0.000 0.323 119 C C 0.304 175.348 174.990 0.089 0.000 1.241 119 C CA -0.881 58.220 59.018 0.139 0.000 1.601 119 C CB 0.207 27.906 27.740 -0.068 0.000 2.251 119 C HN 0.871 nan 8.230 nan 0.000 0.488 120 D N 2.397 122.906 120.400 0.183 0.000 2.352 120 D HA 0.168 4.808 4.640 -0.000 0.000 0.245 120 D C 0.326 176.718 176.300 0.153 0.000 1.224 120 D CA 0.641 54.718 54.000 0.129 0.000 0.879 120 D CB 0.877 41.745 40.800 0.114 0.000 1.057 120 D HN 0.559 nan 8.370 nan 0.000 0.491 121 S N 4.319 120.061 115.700 0.069 0.000 2.584 121 S HA 0.471 4.941 4.470 -0.000 0.000 0.273 121 S C -2.277 172.375 174.600 0.088 0.000 1.311 121 S CA -1.330 56.906 58.200 0.059 0.000 1.034 121 S CB 0.746 63.942 63.200 -0.007 0.000 0.939 121 S HN 0.364 nan 8.310 nan 0.000 0.513 122 P HA 0.251 nan 4.420 nan 0.000 0.273 122 P C -0.635 176.699 177.300 0.056 0.000 1.250 122 P CA -0.395 62.755 63.100 0.083 0.000 0.793 122 P CB 0.230 31.985 31.700 0.092 0.000 1.011 123 A N 0.212 123.061 122.820 0.047 0.000 2.310 123 A HA 0.577 4.897 4.320 -0.000 0.000 0.260 123 A C 0.821 178.425 177.584 0.032 0.000 1.112 123 A CA 0.627 52.686 52.037 0.037 0.000 0.804 123 A CB -1.176 17.844 19.000 0.033 0.000 1.081 123 A HN 0.920 nan 8.150 nan 0.000 0.499 124 G N -1.573 107.243 108.800 0.026 0.000 2.728 124 G HA2 0.067 4.027 3.960 -0.000 0.000 0.294 124 G HA3 0.067 4.027 3.960 -0.000 0.000 0.294 124 G C 0.021 174.932 174.900 0.019 0.000 1.342 124 G CA 0.147 45.260 45.100 0.021 0.000 0.866 124 G HN 2.121 nan 8.290 nan 0.000 0.534 125 I N -2.958 117.621 120.570 0.016 0.000 3.621 125 I HA 0.472 4.642 4.170 -0.000 0.000 0.325 125 I C 0.411 176.535 176.117 0.012 0.000 1.554 125 I CA -0.542 60.765 61.300 0.013 0.000 1.053 125 I CB 0.260 38.265 38.000 0.010 0.000 1.302 125 I HN 0.507 nan 8.210 nan 0.000 0.518 126 E N 1.621 121.830 120.200 0.015 0.000 3.196 126 E HA 0.109 4.459 4.350 -0.000 0.000 0.268 126 E C 1.389 177.998 176.600 0.015 0.000 1.430 126 E CA 0.486 56.894 56.400 0.013 0.000 1.176 126 E CB 0.490 30.199 29.700 0.014 0.000 1.228 126 E HN 0.358 nan 8.360 nan 0.000 0.730 127 T N -2.323 112.237 114.554 0.011 0.000 2.833 127 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 127 T C 1.867 176.588 174.700 0.034 0.000 1.054 127 T CA 1.031 63.137 62.100 0.009 0.000 1.135 127 T CB -0.771 68.094 68.868 -0.005 0.000 0.869 127 T HN 0.538 nan 8.240 nan 0.000 0.466 128 G N 1.538 110.366 108.800 0.048 0.000 2.491 128 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.218 128 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.218 128 G C 1.925 176.882 174.900 0.095 0.000 1.180 128 G CA 1.021 46.173 45.100 0.086 0.000 0.774 128 G HN 0.785 nan 8.290 nan 0.000 0.562 129 A N 0.094 122.946 122.820 0.055 0.000 1.968 129 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 129 A C 2.432 180.021 177.584 0.009 0.000 1.169 129 A CA 1.003 53.057 52.037 0.029 0.000 0.638 129 A CB -0.249 18.764 19.000 0.022 0.000 0.812 129 A HN 0.356 nan 8.150 nan 0.000 0.446 130 L N -1.683 119.553 121.223 0.021 0.000 2.056 130 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 130 L C 2.681 179.573 176.870 0.037 0.000 1.078 130 L CA 1.615 56.468 54.840 0.022 0.000 0.749 130 L CB -0.514 41.551 42.059 0.010 0.000 0.901 130 L HN 0.412 nan 8.230 nan 0.000 0.433 131 M N 0.463 120.095 119.600 0.053 0.000 2.108 131 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 131 M C 2.273 178.627 176.300 0.090 0.000 1.066 131 M CA 2.108 57.489 55.300 0.136 0.000 1.107 131 M CB -0.502 32.234 32.600 0.227 0.000 1.356 131 M HN 0.200 nan 8.290 nan 0.000 0.406 132 A N -0.523 122.215 122.820 -0.135 0.000 2.015 132 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 132 A C 1.832 179.163 177.584 -0.422 0.000 1.163 132 A CA 1.777 53.367 52.037 -0.747 0.000 0.646 132 A CB -0.955 17.739 19.000 -0.511 0.000 0.806 132 A HN 0.705 nan 8.150 nan 0.000 0.448 133 L N -5.064 116.071 121.223 -0.146 0.000 2.609 133 L HA 0.358 4.698 4.340 -0.000 0.000 0.230 133 L C 1.956 178.800 176.870 -0.044 0.000 1.087 133 L CA 0.606 55.398 54.840 -0.080 0.000 0.874 133 L CB -0.950 41.078 42.059 -0.051 0.000 1.114 133 L HN 0.179 nan 8.230 nan 0.000 0.488 134 Y N 1.260 121.459 120.300 -0.168 0.000 2.081 134 Y HA -0.224 4.326 4.550 -0.000 0.000 0.280 134 Y C 1.617 177.283 175.900 -0.390 0.000 1.163 134 Y CA 2.120 60.026 58.100 -0.323 0.000 1.135 134 Y CB -0.374 37.789 38.460 -0.494 0.000 0.970 134 Y HN 0.213 nan 8.280 nan 0.000 0.498 135 F N 0.165 120.150 119.950 0.059 0.000 2.732 135 F HA 0.362 4.889 4.527 0.000 0.000 0.303 135 F C 1.325 177.109 175.800 -0.028 0.000 1.110 135 F CA -0.083 57.916 58.000 -0.002 0.000 1.355 135 F CB -0.702 38.379 39.000 0.135 0.000 1.081 135 F HN 0.025 nan 8.300 nan 0.000 0.565 136 A N 0.491 123.347 122.820 0.060 0.000 2.520 136 A HA 0.043 4.363 4.320 -0.000 0.000 0.235 136 A C 1.000 178.599 177.584 0.024 0.000 1.065 136 A CA -0.004 52.058 52.037 0.042 0.000 0.764 136 A CB 0.193 19.193 19.000 0.000 0.000 1.002 136 A HN 0.267 nan 8.150 nan 0.000 0.502 137 D N 0.513 120.940 120.400 0.044 0.000 2.324 137 D HA 0.094 4.734 4.640 -0.000 0.000 0.212 137 D C 0.314 176.637 176.300 0.039 0.000 0.984 137 D CA 1.020 55.039 54.000 0.031 0.000 0.885 137 D CB 0.371 41.193 40.800 0.037 0.000 0.996 137 D HN 0.776 nan 8.370 nan 0.000 0.505 138 E N -0.390 119.855 120.200 0.074 0.000 2.392 138 E HA 0.734 5.084 4.350 -0.000 0.000 0.269 138 E C -1.223 175.445 176.600 0.113 0.000 0.924 138 E CA -1.014 55.454 56.400 0.113 0.000 0.784 138 E CB 2.926 32.771 29.700 0.241 0.000 1.292 138 E HN -0.048 nan 8.360 nan 0.000 0.447 139 A N 1.654 124.553 122.820 0.132 0.000 2.427 139 A HA 0.601 4.921 4.320 -0.000 0.000 0.298 139 A C -1.133 176.556 177.584 0.175 0.000 1.036 139 A CA -0.580 51.521 52.037 0.106 0.000 0.701 139 A CB 0.707 19.728 19.000 0.036 0.000 1.250 139 A HN 0.538 nan 8.150 nan 0.000 0.412 140 I N 3.992 124.649 120.570 0.146 0.000 2.330 140 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 140 I C -0.523 175.653 176.117 0.098 0.000 1.025 140 I CA -0.498 60.892 61.300 0.150 0.000 1.197 140 I CB 1.038 39.110 38.000 0.120 0.000 1.358 140 I HN 0.439 nan 8.210 nan 0.000 0.467 141 I N 5.906 126.530 120.570 0.091 0.000 2.329 141 I HA 0.108 4.278 4.170 -0.000 0.000 0.295 141 I C 0.468 176.623 176.117 0.063 0.000 1.109 141 I CA 0.106 61.443 61.300 0.061 0.000 1.297 141 I CB -0.005 38.021 38.000 0.043 0.000 1.433 141 I HN 0.454 nan 8.210 nan 0.000 0.509 142 T N 5.904 120.495 114.554 0.062 0.000 2.729 142 T HA 0.371 4.721 4.350 -0.000 0.000 0.296 142 T C 0.452 175.185 174.700 0.055 0.000 0.928 142 T CA -0.132 62.008 62.100 0.067 0.000 1.045 142 T CB 0.487 69.401 68.868 0.077 0.000 0.902 142 T HN 0.550 nan 8.240 nan 0.000 0.500 143 T N 4.065 118.651 114.554 0.053 0.000 2.928 143 T HA 0.338 4.688 4.350 -0.000 0.000 0.296 143 T C -0.095 174.638 174.700 0.055 0.000 1.000 143 T CA -0.880 61.248 62.100 0.047 0.000 0.989 143 T CB 0.946 69.837 68.868 0.038 0.000 1.005 143 T HN 0.491 nan 8.240 nan 0.000 0.442 144 N N 3.196 121.926 118.700 0.049 0.000 2.530 144 N HA 0.302 5.042 4.740 -0.000 0.000 0.277 144 N C -2.413 173.126 175.510 0.049 0.000 1.168 144 N CA -1.915 51.166 53.050 0.051 0.000 0.979 144 N CB 0.933 39.440 38.487 0.033 0.000 1.141 144 N HN 0.282 nan 8.380 nan 0.000 0.459 145 P HA 0.073 nan 4.420 nan 0.000 0.228 145 P C -1.229 176.073 177.300 0.004 0.000 1.748 145 P CA 0.521 63.649 63.100 0.047 0.000 0.909 145 P CB -0.104 31.618 31.700 0.037 0.000 1.882 146 E N -0.960 119.244 120.200 0.008 0.000 2.288 146 E HA 0.185 4.535 4.350 -0.000 0.000 0.268 146 E C 0.783 177.386 176.600 0.004 0.000 0.885 146 E CA -0.999 55.400 56.400 -0.001 0.000 0.767 146 E CB 1.972 31.669 29.700 -0.003 0.000 1.220 146 E HN -0.273 nan 8.360 nan 0.000 0.427 147 V N 1.539 121.454 119.914 0.000 0.000 2.250 147 V HA -0.351 3.769 4.120 -0.000 0.000 0.253 147 V C 1.893 177.990 176.094 0.005 0.000 1.065 147 V CA 2.568 64.870 62.300 0.002 0.000 1.039 147 V CB -0.608 31.215 31.823 -0.000 0.000 0.647 147 V HN 0.673 nan 8.190 nan 0.000 0.446 148 S N -0.488 115.215 115.700 0.005 0.000 2.348 148 S HA -0.232 4.238 4.470 -0.000 0.000 0.221 148 S C 2.216 176.823 174.600 0.010 0.000 1.033 148 S CA 1.719 59.923 58.200 0.007 0.000 1.010 148 S CB -0.547 62.657 63.200 0.006 0.000 0.891 148 S HN 0.657 nan 8.310 nan 0.000 0.442 149 S N 0.912 116.620 115.700 0.013 0.000 2.374 149 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 149 S C 1.901 176.511 174.600 0.018 0.000 1.037 149 S CA 1.519 59.729 58.200 0.018 0.000 1.024 149 S CB -0.539 62.674 63.200 0.022 0.000 0.861 149 S HN 0.271 nan 8.310 nan 0.000 0.456 150 V N 1.267 121.191 119.914 0.016 0.000 2.515 150 V HA -0.035 4.085 4.120 -0.000 0.000 0.250 150 V C 2.725 178.825 176.094 0.010 0.000 1.058 150 V CA 1.899 64.207 62.300 0.015 0.000 1.064 150 V CB -0.554 31.277 31.823 0.014 0.000 0.675 150 V HN 0.450 nan 8.190 nan 0.000 0.461 151 R N -0.356 120.149 120.500 0.009 0.000 2.066 151 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 151 R C 2.027 178.331 176.300 0.007 0.000 1.131 151 R CA 1.901 58.005 56.100 0.006 0.000 0.955 151 R CB -0.345 29.958 30.300 0.005 0.000 0.851 151 R HN 0.509 nan 8.270 nan 0.000 0.432 152 D N -0.177 120.228 120.400 0.009 0.000 2.144 152 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 152 D C 1.882 178.189 176.300 0.011 0.000 0.984 152 D CA 1.243 55.249 54.000 0.011 0.000 0.834 152 D CB -0.228 40.580 40.800 0.013 0.000 0.955 152 D HN 0.024 nan 8.370 nan 0.000 0.465 153 S N 0.279 115.987 115.700 0.013 0.000 2.368 153 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 153 S C 1.558 176.163 174.600 0.008 0.000 1.030 153 S CA 1.208 59.416 58.200 0.014 0.000 0.999 153 S CB -0.255 62.956 63.200 0.018 0.000 0.844 153 S HN 0.231 nan 8.310 nan 0.000 0.459 154 D N 1.155 121.558 120.400 0.006 0.000 2.123 154 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 154 D C 2.081 178.382 176.300 0.001 0.000 0.992 154 D CA 1.103 55.104 54.000 0.002 0.000 0.833 154 D CB -0.150 40.651 40.800 0.002 0.000 0.954 154 D HN 0.250 nan 8.370 nan 0.000 0.455 155 R N 0.322 120.823 120.500 0.003 0.000 2.096 155 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 155 R C 2.202 178.503 176.300 0.001 0.000 1.127 155 R CA 0.938 57.039 56.100 0.002 0.000 0.968 155 R CB -0.677 29.625 30.300 0.004 0.000 0.861 155 R HN 0.164 nan 8.270 nan 0.000 0.440 156 I N 0.730 121.302 120.570 0.003 0.000 2.286 156 I HA -0.230 3.939 4.170 -0.000 0.000 0.248 156 I C 2.009 178.124 176.117 -0.003 0.000 1.115 156 I CA 1.216 62.517 61.300 0.003 0.000 1.392 156 I CB -0.769 37.236 38.000 0.007 0.000 1.065 156 I HN 0.243 nan 8.210 nan 0.000 0.418 157 L N 0.492 121.713 121.223 -0.004 0.000 2.017 157 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 157 L C 2.702 179.565 176.870 -0.012 0.000 1.073 157 L CA 1.892 56.727 54.840 -0.010 0.000 0.745 157 L CB -1.228 40.825 42.059 -0.010 0.000 0.894 157 L HN 0.251 nan 8.230 nan 0.000 0.432 158 G N 0.139 108.933 108.800 -0.009 0.000 2.491 158 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 158 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 158 G C 1.605 176.499 174.900 -0.010 0.000 1.180 158 G CA 1.261 46.355 45.100 -0.009 0.000 0.774 158 G HN 0.376 nan 8.290 nan 0.000 0.562 159 I N 0.403 120.969 120.570 -0.007 0.000 2.286 159 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 159 I C 2.669 178.777 176.117 -0.014 0.000 1.115 159 I CA 0.552 61.849 61.300 -0.006 0.000 1.392 159 I CB -0.227 37.772 38.000 -0.001 0.000 1.065 159 I HN 0.132 nan 8.210 nan 0.000 0.418 160 L N 0.566 121.777 121.223 -0.020 0.000 2.131 160 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 160 L C 2.316 179.161 176.870 -0.041 0.000 1.092 160 L CA 1.107 55.928 54.840 -0.032 0.000 0.759 160 L CB -0.422 41.620 42.059 -0.030 0.000 0.903 160 L HN 0.255 nan 8.230 nan 0.000 0.435 161 A N -1.648 121.153 122.820 -0.032 0.000 2.379 161 A HA 0.122 4.442 4.320 -0.000 0.000 0.236 161 A C 1.705 179.272 177.584 -0.030 0.000 1.272 161 A CA 0.736 52.753 52.037 -0.033 0.000 0.886 161 A CB -0.060 18.924 19.000 -0.026 0.000 0.962 161 A HN 0.449 nan 8.150 nan 0.000 0.504 162 S N -1.891 113.792 115.700 -0.027 0.000 2.590 162 S HA 0.187 4.657 4.470 -0.000 0.000 0.281 162 S C 0.894 175.486 174.600 -0.013 0.000 1.068 162 S CA -0.025 58.163 58.200 -0.019 0.000 1.193 162 S CB -0.076 63.118 63.200 -0.010 0.000 1.040 162 S HN 0.290 nan 8.310 nan 0.000 0.544 163 K N 2.394 122.787 120.400 -0.010 0.000 2.469 163 K HA 0.308 4.628 4.320 -0.000 0.000 0.204 163 K C 0.072 176.690 176.600 0.029 0.000 1.047 163 K CA 0.276 56.578 56.287 0.026 0.000 1.072 163 K CB 1.385 33.907 32.500 0.037 0.000 0.863 163 K HN 0.525 nan 8.250 nan 0.000 0.530 164 S N 0.098 115.741 115.700 -0.094 0.000 2.652 164 S HA 0.273 4.743 4.470 -0.000 0.000 0.270 164 S C 1.109 175.405 174.600 -0.508 0.000 1.243 164 S CA -0.772 57.248 58.200 -0.299 0.000 0.999 164 S CB 2.358 65.422 63.200 -0.226 0.000 0.973 164 S HN 0.142 nan 8.310 nan 0.000 0.544 165 R N 0.602 120.497 120.500 -1.008 0.000 2.083 165 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 165 R C 2.492 178.597 176.300 -0.326 0.000 1.137 165 R CA 1.588 57.210 56.100 -0.797 0.000 0.951 165 R CB -0.332 29.462 30.300 -0.843 0.000 0.851 165 R HN 0.740 nan 8.270 nan 0.000 0.434 166 R N -0.396 119.949 120.500 -0.258 0.000 2.105 166 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 166 R C 2.177 178.414 176.300 -0.105 0.000 1.135 166 R CA 1.534 57.552 56.100 -0.136 0.000 0.967 166 R CB -0.304 29.934 30.300 -0.105 0.000 0.861 166 R HN 0.237 nan 8.270 nan 0.000 0.442 167 A N 0.813 123.563 122.820 -0.117 0.000 2.119 167 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 167 A C 1.587 179.135 177.584 -0.059 0.000 1.152 167 A CA 0.925 52.917 52.037 -0.076 0.000 0.708 167 A CB -0.047 18.913 19.000 -0.068 0.000 0.805 167 A HN 0.297 nan 8.150 nan 0.000 0.460 168 E N -0.262 119.894 120.200 -0.074 0.000 2.400 168 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 168 E C 0.134 176.719 176.600 -0.026 0.000 1.012 168 E CA 0.223 56.601 56.400 -0.036 0.000 0.875 168 E CB 0.119 29.810 29.700 -0.015 0.000 0.859 168 E HN 0.490 nan 8.360 nan 0.000 0.498 169 N N -0.170 118.506 118.700 -0.040 0.000 2.235 169 N HA 0.088 4.828 4.740 -0.000 0.000 0.231 169 N C 0.467 175.964 175.510 -0.022 0.000 1.177 169 N CA 0.485 53.521 53.050 -0.023 0.000 0.874 169 N CB 1.346 39.821 38.487 -0.020 0.000 1.097 169 N HN 0.124 nan 8.380 nan 0.000 0.518 170 G N 1.349 110.133 108.800 -0.027 0.000 2.361 170 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.294 170 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.294 170 G C 0.075 174.961 174.900 -0.022 0.000 1.004 170 G CA 0.631 45.718 45.100 -0.023 0.000 0.870 170 G HN 0.479 nan 8.290 nan 0.000 0.510 171 E N -0.445 119.737 120.200 -0.029 0.000 2.405 171 E HA 0.411 4.761 4.350 -0.000 0.000 0.253 171 E C 0.556 177.141 176.600 -0.026 0.000 1.257 171 E CA -0.631 55.755 56.400 -0.025 0.000 0.960 171 E CB 0.589 30.273 29.700 -0.027 0.000 1.077 171 E HN 0.398 nan 8.360 nan 0.000 0.512 172 E N 2.115 122.302 120.200 -0.021 0.000 2.529 172 E HA -0.016 4.334 4.350 -0.000 0.000 0.259 172 E C -2.049 174.533 176.600 -0.030 0.000 0.966 172 E CA -1.238 55.150 56.400 -0.021 0.000 0.937 172 E CB 0.322 30.013 29.700 -0.015 0.000 0.923 172 E HN 0.095 nan 8.360 nan 0.000 0.468 173 P HA -0.041 nan 4.420 nan 0.000 0.270 173 P C -0.145 177.129 177.300 -0.043 0.000 1.223 173 P CA 0.146 63.221 63.100 -0.042 0.000 0.785 173 P CB 0.448 32.124 31.700 -0.039 0.000 0.923 174 I N 0.943 121.483 120.570 -0.050 0.000 2.741 174 I HA -0.057 4.113 4.170 -0.000 0.000 0.288 174 I C 1.532 177.615 176.117 -0.058 0.000 1.192 174 I CA 0.439 61.712 61.300 -0.045 0.000 1.426 174 I CB -0.125 37.847 38.000 -0.046 0.000 1.367 174 I HN 0.254 nan 8.210 nan 0.000 0.563 175 K N 6.859 127.223 120.400 -0.060 0.000 2.368 175 K HA 0.140 4.460 4.320 -0.000 0.000 0.282 175 K C -0.474 175.981 176.600 -0.242 0.000 1.035 175 K CA -0.153 56.050 56.287 -0.141 0.000 0.973 175 K CB 0.482 32.911 32.500 -0.119 0.000 0.957 175 K HN 0.510 nan 8.250 nan 0.000 0.474 176 E N 3.668 123.691 120.200 -0.296 0.000 2.113 176 E HA 0.178 4.528 4.350 -0.000 0.000 0.273 176 E C -0.993 175.410 176.600 -0.330 0.000 0.924 176 E CA -0.606 55.656 56.400 -0.229 0.000 0.764 176 E CB 1.046 30.681 29.700 -0.107 0.000 1.104 176 E HN 0.455 nan 8.360 nan 0.000 0.406 177 H N 2.374 121.464 119.070 0.033 0.000 2.481 177 H HA 0.228 4.784 4.556 -0.000 0.000 0.333 177 H C -0.628 174.721 175.328 0.035 0.000 1.066 177 H CA -0.944 55.130 56.048 0.042 0.000 1.209 177 H CB 1.670 31.466 29.762 0.058 0.000 1.445 177 H HN 0.308 nan 8.280 nan 0.000 0.488 178 L N 4.269 125.570 121.223 0.132 0.000 2.276 178 L HA 0.248 4.588 4.340 -0.000 0.000 0.286 178 L C -0.941 175.976 176.870 0.078 0.000 1.061 178 L CA -0.536 54.349 54.840 0.075 0.000 0.807 178 L CB 0.581 42.654 42.059 0.023 0.000 1.177 178 L HN 0.443 nan 8.230 nan 0.000 0.429 179 L N 6.232 127.497 121.223 0.070 0.000 2.353 179 L HA 0.480 4.820 4.340 -0.000 0.000 0.270 179 L C -1.094 175.797 176.870 0.035 0.000 1.003 179 L CA -0.136 54.739 54.840 0.058 0.000 0.862 179 L CB 1.086 43.200 42.059 0.091 0.000 1.221 179 L HN 0.591 nan 8.230 nan 0.000 0.430 180 L N 4.708 125.930 121.223 -0.001 0.000 2.410 180 L HA 0.431 4.771 4.340 -0.000 0.000 0.273 180 L C 0.377 177.263 176.870 0.027 0.000 1.144 180 L CA 0.171 55.020 54.840 0.015 0.000 0.863 180 L CB 0.949 42.987 42.059 -0.035 0.000 1.140 180 L HN 0.773 nan 8.230 nan 0.000 0.463 181 T N 0.050 114.642 114.554 0.064 0.000 2.916 181 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 181 T C 0.255 175.005 174.700 0.084 0.000 1.055 181 T CA -0.973 61.159 62.100 0.053 0.000 1.009 181 T CB 1.722 70.627 68.868 0.061 0.000 1.118 181 T HN 0.636 nan 8.240 nan 0.000 0.497 182 R N -1.009 119.530 120.500 0.065 0.000 3.627 182 R HA -0.193 4.147 4.340 -0.000 0.000 0.281 182 R C -1.008 175.340 176.300 0.080 0.000 1.140 182 R CA 0.196 56.331 56.100 0.057 0.000 0.761 182 R CB -2.473 27.849 30.300 0.038 0.000 1.181 182 R HN 0.738 nan 8.270 nan 0.000 0.472 183 Y N 2.033 122.326 120.300 -0.013 0.000 2.605 183 Y HA 0.054 4.604 4.550 -0.000 0.000 0.336 183 Y C 0.612 176.515 175.900 0.005 0.000 1.111 183 Y CA -0.094 58.004 58.100 -0.003 0.000 1.422 183 Y CB 0.299 38.760 38.460 0.002 0.000 1.193 183 Y HN 0.062 nan 8.280 nan 0.000 0.526 184 N N 8.675 127.205 118.700 -0.284 0.000 2.707 184 N HA 0.254 4.994 4.740 -0.000 0.000 0.235 184 N C -2.339 173.020 175.510 -0.253 0.000 1.028 184 N CA -2.260 50.688 53.050 -0.171 0.000 0.906 184 N CB 1.463 39.878 38.487 -0.121 0.000 1.131 184 N HN 0.332 nan 8.380 nan 0.000 0.509 185 P HA -0.050 nan 4.420 nan 0.000 0.216 185 P C 1.286 178.548 177.300 -0.065 0.000 1.150 185 P CA 1.039 64.097 63.100 -0.070 0.000 0.837 185 P CB 0.213 31.974 31.700 0.103 0.000 0.786 186 G N 0.487 109.262 108.800 -0.042 0.000 2.514 186 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 186 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 186 G C 1.692 176.556 174.900 -0.060 0.000 1.198 186 G CA 0.655 45.734 45.100 -0.036 0.000 0.780 186 G HN 0.138 nan 8.290 nan 0.000 0.565 187 R N 0.036 120.484 120.500 -0.086 0.000 2.117 187 R HA -0.061 4.279 4.340 -0.000 0.000 0.243 187 R C 2.684 178.917 176.300 -0.112 0.000 1.143 187 R CA 1.035 57.079 56.100 -0.093 0.000 0.968 187 R CB -1.152 29.084 30.300 -0.108 0.000 0.863 187 R HN 0.370 nan 8.270 nan 0.000 0.444 188 V N 1.280 121.093 119.914 -0.168 0.000 2.358 188 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 188 V C 2.517 178.568 176.094 -0.072 0.000 1.047 188 V CA 2.105 64.312 62.300 -0.155 0.000 1.035 188 V CB -0.565 31.119 31.823 -0.233 0.000 0.658 188 V HN 0.460 nan 8.190 nan 0.000 0.452 189 S N 0.354 116.024 115.700 -0.051 0.000 2.453 189 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 189 S C 1.833 176.419 174.600 -0.023 0.000 1.005 189 S CA 0.777 58.964 58.200 -0.023 0.000 0.949 189 S CB -0.419 62.776 63.200 -0.008 0.000 0.774 189 S HN 0.614 nan 8.310 nan 0.000 0.510 190 R N 0.823 121.304 120.500 -0.031 0.000 2.320 190 R HA 0.257 4.597 4.340 -0.000 0.000 0.211 190 R C 1.425 177.709 176.300 -0.027 0.000 0.931 190 R CA 0.378 56.462 56.100 -0.026 0.000 1.071 190 R CB -0.362 29.923 30.300 -0.026 0.000 1.025 190 R HN 0.604 nan 8.270 nan 0.000 0.495 191 G N 1.262 110.042 108.800 -0.032 0.000 2.148 191 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 191 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 191 G C 0.299 175.180 174.900 -0.032 0.000 0.981 191 G CA 0.535 45.618 45.100 -0.028 0.000 0.670 191 G HN 0.330 nan 8.290 nan 0.000 0.528 192 D N -0.365 120.010 120.400 -0.042 0.000 2.327 192 D HA 0.203 4.843 4.640 -0.000 0.000 0.205 192 D C 1.561 177.830 176.300 -0.051 0.000 0.989 192 D CA 0.723 54.698 54.000 -0.041 0.000 0.873 192 D CB 0.170 40.946 40.800 -0.040 0.000 0.955 192 D HN 0.514 nan 8.370 nan 0.000 0.515 193 M N 0.451 120.005 119.600 -0.076 0.000 2.598 193 M HA 0.315 4.795 4.480 -0.000 0.000 0.317 193 M C -0.829 175.426 176.300 -0.074 0.000 1.179 193 M CA -1.044 54.201 55.300 -0.091 0.000 0.936 193 M CB 2.641 35.140 32.600 -0.168 0.000 1.713 193 M HN -0.308 nan 8.290 nan 0.000 0.460 194 L N 1.650 122.849 121.223 -0.040 0.000 2.410 194 L HA 0.168 4.508 4.340 -0.000 0.000 0.273 194 L C 0.664 177.553 176.870 0.031 0.000 1.152 194 L CA 0.301 55.140 54.840 -0.002 0.000 0.855 194 L CB 0.762 42.832 42.059 0.017 0.000 1.129 194 L HN 0.778 nan 8.230 nan 0.000 0.463 195 S N 3.640 119.370 115.700 0.050 0.000 2.566 195 S HA -0.016 4.454 4.470 -0.000 0.000 0.280 195 S C 1.382 176.095 174.600 0.188 0.000 1.343 195 S CA -0.122 58.160 58.200 0.137 0.000 1.036 195 S CB 0.283 63.533 63.200 0.083 0.000 0.866 195 S HN 0.807 nan 8.310 nan 0.000 0.526 196 M N 0.926 120.688 119.600 0.271 0.000 2.147 196 M HA -0.288 4.192 4.480 -0.000 0.000 0.253 196 M C 1.822 178.102 176.300 -0.033 0.000 1.075 196 M CA 2.615 57.918 55.300 0.004 0.000 1.085 196 M CB -0.623 31.845 32.600 -0.221 0.000 1.305 196 M HN 0.900 nan 8.290 nan 0.000 0.409 197 E N 0.786 120.976 120.200 -0.017 0.000 2.085 197 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 197 E C 1.650 178.245 176.600 -0.008 0.000 0.994 197 E CA 1.857 58.243 56.400 -0.024 0.000 0.801 197 E CB -0.329 29.364 29.700 -0.011 0.000 0.743 197 E HN 0.604 nan 8.360 nan 0.000 0.453 198 D N -0.281 120.126 120.400 0.012 0.000 2.106 198 D HA -0.153 4.487 4.640 -0.000 0.000 0.191 198 D C 2.006 178.310 176.300 0.007 0.000 0.997 198 D CA 1.192 55.198 54.000 0.011 0.000 0.834 198 D CB -0.381 40.430 40.800 0.018 0.000 0.956 198 D HN 0.063 nan 8.370 nan 0.000 0.448 199 V N 1.109 121.031 119.914 0.013 0.000 2.358 199 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 199 V C 2.699 178.787 176.094 -0.010 0.000 1.047 199 V CA 0.946 63.250 62.300 0.007 0.000 1.035 199 V CB -0.447 31.388 31.823 0.020 0.000 0.658 199 V HN 0.194 nan 8.190 nan 0.000 0.452 200 L N 0.238 121.445 121.223 -0.027 0.000 2.079 200 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 200 L C 3.035 179.892 176.870 -0.022 0.000 1.081 200 L CA 2.103 56.922 54.840 -0.036 0.000 0.752 200 L CB -0.884 41.139 42.059 -0.059 0.000 0.896 200 L HN 0.567 nan 8.230 nan 0.000 0.433 201 E N 0.571 120.761 120.200 -0.016 0.000 2.051 201 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 201 E C 1.869 178.464 176.600 -0.008 0.000 0.991 201 E CA 1.767 58.160 56.400 -0.010 0.000 0.799 201 E CB -0.644 29.052 29.700 -0.007 0.000 0.748 201 E HN 0.430 nan 8.360 nan 0.000 0.449 202 I N 0.066 120.633 120.570 -0.006 0.000 2.163 202 I HA -0.150 4.020 4.170 -0.000 0.000 0.240 202 I C 2.769 178.883 176.117 -0.005 0.000 1.081 202 I CA 1.212 62.510 61.300 -0.004 0.000 1.353 202 I CB -0.850 37.150 38.000 -0.000 0.000 1.054 202 I HN 0.242 nan 8.210 nan 0.000 0.407 203 L N -0.438 120.781 121.223 -0.006 0.000 2.145 203 L HA 0.045 4.385 4.340 -0.000 0.000 0.201 203 L C 0.700 177.563 176.870 -0.010 0.000 1.075 203 L CA 0.281 55.117 54.840 -0.007 0.000 0.773 203 L CB -0.080 41.976 42.059 -0.004 0.000 0.936 203 L HN 0.209 nan 8.230 nan 0.000 0.451 204 R N 0.873 121.365 120.500 -0.013 0.000 3.390 204 R HA -0.091 4.249 4.340 -0.000 0.000 0.280 204 R C -0.783 175.507 176.300 -0.016 0.000 1.126 204 R CA 0.619 56.711 56.100 -0.014 0.000 0.757 204 R CB -2.364 27.929 30.300 -0.012 0.000 1.296 204 R HN 0.577 nan 8.270 nan 0.000 0.431 205 I N -3.667 116.893 120.570 -0.016 0.000 3.174 205 I HA 0.531 4.701 4.170 -0.000 0.000 0.313 205 I C 0.193 176.305 176.117 -0.008 0.000 1.155 205 I CA -1.428 59.861 61.300 -0.019 0.000 0.977 205 I CB 2.204 40.190 38.000 -0.024 0.000 1.248 205 I HN -0.095 nan 8.210 nan 0.000 0.453 206 K N 2.106 122.507 120.400 0.001 0.000 2.322 206 K HA 0.320 4.640 4.320 -0.000 0.000 0.283 206 K C -0.829 175.813 176.600 0.070 0.000 1.042 206 K CA -0.558 55.752 56.287 0.039 0.000 0.958 206 K CB 1.021 33.559 32.500 0.063 0.000 0.984 206 K HN 0.584 nan 8.250 nan 0.000 0.473 207 L N 5.714 126.968 121.223 0.051 0.000 2.410 207 L HA 0.036 4.375 4.340 -0.000 0.000 0.273 207 L C 0.508 177.500 176.870 0.203 0.000 1.144 207 L CA 0.495 55.357 54.840 0.035 0.000 0.863 207 L CB 1.400 43.338 42.059 -0.201 0.000 1.140 207 L HN 0.655 nan 8.230 nan 0.000 0.463 208 V N 4.357 124.395 119.914 0.206 0.000 3.431 208 V HA 0.566 4.686 4.120 -0.000 0.000 0.253 208 V C 0.707 176.947 176.094 0.243 0.000 1.184 208 V CA 0.912 63.341 62.300 0.215 0.000 1.104 208 V CB 0.369 32.267 31.823 0.126 0.000 0.799 208 V HN 0.897 nan 8.190 nan 0.000 0.462 209 G N -1.084 107.859 108.800 0.238 0.000 2.632 209 G HA2 0.527 4.487 3.960 -0.000 0.000 0.292 209 G HA3 0.527 4.487 3.960 -0.000 0.000 0.292 209 G C -2.112 172.842 174.900 0.090 0.000 1.465 209 G CA -0.204 45.026 45.100 0.217 0.000 0.824 209 G HN 0.090 nan 8.290 nan 0.000 0.509 210 V N 1.985 121.946 119.914 0.079 0.000 2.524 210 V HA 0.441 4.561 4.120 -0.000 0.000 0.297 210 V C -0.710 175.350 176.094 -0.056 0.000 1.035 210 V CA -0.783 61.479 62.300 -0.064 0.000 0.867 210 V CB 1.553 33.255 31.823 -0.201 0.000 1.004 210 V HN 0.648 nan 8.190 nan 0.000 0.426 211 I N 7.194 127.699 120.570 -0.109 0.000 2.330 211 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 211 I C -2.236 173.856 176.117 -0.042 0.000 1.001 211 I CA -2.678 58.508 61.300 -0.190 0.000 1.193 211 I CB 1.711 39.470 38.000 -0.401 0.000 1.345 211 I HN 0.348 nan 8.210 nan 0.000 0.461 212 P HA 0.056 nan 4.420 nan 0.000 0.271 212 P C -0.121 177.185 177.300 0.010 0.000 1.218 212 P CA -0.299 62.836 63.100 0.058 0.000 0.780 212 P CB 0.883 32.586 31.700 0.005 0.000 0.901 213 E N 1.860 122.085 120.200 0.042 0.000 2.465 213 E HA 0.055 4.405 4.350 -0.000 0.000 0.260 213 E C -0.771 175.824 176.600 -0.010 0.000 0.980 213 E CA 0.943 57.351 56.400 0.013 0.000 0.927 213 E CB -0.171 29.533 29.700 0.007 0.000 0.934 213 E HN 0.255 nan 8.360 nan 0.000 0.459 214 D N 3.234 123.625 120.400 -0.015 0.000 2.861 214 D HA 0.075 4.715 4.640 -0.000 0.000 0.216 214 D C -0.033 176.258 176.300 -0.015 0.000 1.323 214 D CA -0.336 53.645 54.000 -0.031 0.000 0.917 214 D CB 1.054 41.816 40.800 -0.064 0.000 1.582 214 D HN 0.560 nan 8.370 nan 0.000 0.576 215 Q N 0.959 120.751 119.800 -0.014 0.000 2.368 215 Q HA -0.076 4.264 4.340 -0.000 0.000 0.210 215 Q C 1.343 177.339 176.000 -0.006 0.000 0.982 215 Q CA 1.098 56.897 55.803 -0.007 0.000 0.884 215 Q CB 0.202 28.936 28.738 -0.006 0.000 0.933 215 Q HN 0.420 nan 8.270 nan 0.000 0.460 216 S N 0.088 115.781 115.700 -0.012 0.000 2.423 216 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 216 S C 2.081 176.683 174.600 0.004 0.000 1.014 216 S CA 0.809 59.004 58.200 -0.008 0.000 0.965 216 S CB -0.174 63.014 63.200 -0.019 0.000 0.785 216 S HN 0.136 nan 8.310 nan 0.000 0.495 217 V N 2.011 121.932 119.914 0.013 0.000 2.261 217 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 217 V C 2.299 178.404 176.094 0.019 0.000 1.047 217 V CA 1.555 63.873 62.300 0.029 0.000 1.015 217 V CB -0.720 31.132 31.823 0.049 0.000 0.642 217 V HN 0.381 nan 8.190 nan 0.000 0.446 218 L N 0.275 121.506 121.223 0.014 0.000 2.079 218 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 218 L C 2.568 179.440 176.870 0.005 0.000 1.081 218 L CA 1.882 56.727 54.840 0.009 0.000 0.752 218 L CB -0.803 41.261 42.059 0.007 0.000 0.896 218 L HN 0.228 nan 8.230 nan 0.000 0.433 219 R N -0.734 119.768 120.500 0.003 0.000 2.073 219 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 219 R C 2.240 178.539 176.300 -0.002 0.000 1.134 219 R CA 1.304 57.403 56.100 -0.000 0.000 0.952 219 R CB -0.737 29.561 30.300 -0.002 0.000 0.850 219 R HN 0.504 nan 8.270 nan 0.000 0.433 220 A N 0.769 123.589 122.820 -0.000 0.000 1.892 220 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 220 A C 2.255 179.834 177.584 -0.007 0.000 1.188 220 A CA 2.097 54.131 52.037 -0.005 0.000 0.631 220 A CB -0.807 18.192 19.000 -0.002 0.000 0.822 220 A HN 0.350 nan 8.150 nan 0.000 0.447 221 S N 0.095 115.794 115.700 -0.003 0.000 2.351 221 S HA -0.236 4.234 4.470 -0.000 0.000 0.220 221 S C 1.989 176.586 174.600 -0.004 0.000 1.035 221 S CA 1.791 59.989 58.200 -0.003 0.000 1.031 221 S CB -0.647 62.555 63.200 0.003 0.000 0.928 221 S HN 0.647 nan 8.310 nan 0.000 0.433 222 N N 1.072 119.771 118.700 -0.002 0.000 2.137 222 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 222 N C 1.789 177.295 175.510 -0.006 0.000 1.017 222 N CA 1.078 54.126 53.050 -0.003 0.000 0.859 222 N CB -0.519 37.967 38.487 -0.002 0.000 1.002 222 N HN 0.492 nan 8.380 nan 0.000 0.428 223 Q N -0.295 119.501 119.800 -0.007 0.000 2.378 223 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 223 Q C 0.725 176.718 176.000 -0.012 0.000 0.954 223 Q CA 0.611 56.408 55.803 -0.009 0.000 0.901 223 Q CB -0.160 28.572 28.738 -0.010 0.000 0.981 223 Q HN 0.482 nan 8.270 nan 0.000 0.483 224 G N 1.772 110.564 108.800 -0.013 0.000 2.221 224 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 224 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 224 G C -0.318 174.568 174.900 -0.023 0.000 1.041 224 G CA 0.449 45.539 45.100 -0.017 0.000 0.807 224 G HN 0.331 nan 8.290 nan 0.000 0.502 225 E N 0.464 120.651 120.200 -0.023 0.000 2.186 225 E HA 0.335 4.685 4.350 -0.000 0.000 0.255 225 E C -2.485 174.094 176.600 -0.033 0.000 0.881 225 E CA -2.192 54.191 56.400 -0.027 0.000 0.752 225 E CB 1.807 31.494 29.700 -0.021 0.000 1.176 225 E HN 0.100 nan 8.360 nan 0.000 0.421 226 P HA -0.129 nan 4.420 nan 0.000 0.261 226 P C 0.939 178.206 177.300 -0.055 0.000 1.173 226 P CA 0.217 63.275 63.100 -0.070 0.000 0.760 226 P CB 0.788 32.430 31.700 -0.097 0.000 0.783 227 V N 5.030 124.918 119.914 -0.044 0.000 2.453 227 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 227 V C 1.842 177.948 176.094 0.019 0.000 1.068 227 V CA 1.707 64.012 62.300 0.007 0.000 1.070 227 V CB -0.963 30.900 31.823 0.067 0.000 0.664 227 V HN 0.582 nan 8.190 nan 0.000 0.461 228 I N -0.713 119.856 120.570 -0.001 0.000 2.423 228 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 228 I C 1.974 178.094 176.117 0.004 0.000 1.151 228 I CA 1.583 62.897 61.300 0.023 0.000 1.421 228 I CB 0.036 38.032 38.000 -0.007 0.000 1.079 228 I HN 0.319 nan 8.210 nan 0.000 0.431 229 L N -0.005 121.210 121.223 -0.015 0.000 2.362 229 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 229 L C 0.663 177.529 176.870 -0.007 0.000 1.134 229 L CA 0.316 55.148 54.840 -0.014 0.000 0.807 229 L CB -0.657 41.388 42.059 -0.023 0.000 0.927 229 L HN 0.233 nan 8.230 nan 0.000 0.447 230 D N 1.210 121.608 120.400 -0.003 0.000 2.374 230 D HA 0.058 4.698 4.640 -0.000 0.000 0.240 230 D C 1.266 177.567 176.300 0.000 0.000 1.229 230 D CA -0.181 53.817 54.000 -0.003 0.000 0.895 230 D CB 0.773 41.570 40.800 -0.004 0.000 1.046 230 D HN 0.271 nan 8.370 nan 0.000 0.498 231 I N 0.665 121.237 120.570 0.002 0.000 3.111 231 I HA -0.004 4.166 4.170 -0.000 0.000 0.272 231 I C 0.383 176.505 176.117 0.009 0.000 1.268 231 I CA 0.396 61.701 61.300 0.008 0.000 1.467 231 I CB -0.229 37.776 38.000 0.009 0.000 1.087 231 I HN 0.098 nan 8.210 nan 0.000 0.467 232 N N 1.534 120.234 118.700 0.001 0.000 2.280 232 N HA 0.304 5.044 4.740 -0.000 0.000 0.192 232 N C 0.415 175.912 175.510 -0.022 0.000 1.109 232 N CA 0.014 53.063 53.050 -0.000 0.000 0.855 232 N CB 0.535 39.023 38.487 0.001 0.000 0.974 232 N HN 0.379 nan 8.380 nan 0.000 0.482 233 A N 0.689 123.486 122.820 -0.038 0.000 2.309 233 A HA 0.176 4.496 4.320 -0.000 0.000 0.290 233 A C 0.397 177.874 177.584 -0.179 0.000 1.206 233 A CA -0.582 51.406 52.037 -0.081 0.000 0.850 233 A CB 0.461 19.432 19.000 -0.050 0.000 1.118 233 A HN 0.039 nan 8.150 nan 0.000 0.523 234 D N 2.886 123.091 120.400 -0.324 0.000 2.133 234 D HA -0.234 4.405 4.640 -0.000 0.000 0.192 234 D C 2.198 178.092 176.300 -0.675 0.000 1.001 234 D CA 2.115 55.615 54.000 -0.833 0.000 0.844 234 D CB -0.290 39.887 40.800 -1.039 0.000 0.944 234 D HN 0.684 nan 8.370 nan 0.000 0.447 235 A N 0.923 123.531 122.820 -0.353 0.000 1.883 235 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 235 A C 2.456 179.994 177.584 -0.076 0.000 1.186 235 A CA 2.447 54.353 52.037 -0.217 0.000 0.624 235 A CB -1.241 17.717 19.000 -0.070 0.000 0.822 235 A HN 0.321 nan 8.150 nan 0.000 0.444 236 G N -0.380 108.423 108.800 0.005 0.000 2.476 236 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 236 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 236 G C 1.691 176.632 174.900 0.069 0.000 1.164 236 G CA 1.255 46.409 45.100 0.090 0.000 0.768 236 G HN 0.599 nan 8.290 nan 0.000 0.560 237 K N 0.542 120.938 120.400 -0.007 0.000 2.097 237 K HA 0.103 4.423 4.320 -0.000 0.000 0.205 237 K C 2.950 179.623 176.600 0.122 0.000 1.050 237 K CA 0.873 57.208 56.287 0.080 0.000 0.938 237 K CB -0.220 32.383 32.500 0.172 0.000 0.718 237 K HN 0.267 nan 8.250 nan 0.000 0.442 238 A N 0.624 123.468 122.820 0.039 0.000 1.940 238 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 238 A C 1.820 179.381 177.584 -0.038 0.000 1.176 238 A CA 1.377 53.438 52.037 0.040 0.000 0.631 238 A CB -0.658 18.273 19.000 -0.115 0.000 0.814 238 A HN 0.259 nan 8.150 nan 0.000 0.446 239 Y N -0.301 120.011 120.300 0.020 0.000 2.220 239 Y HA 0.015 4.564 4.550 -0.000 0.000 0.291 239 Y C 2.910 178.804 175.900 -0.010 0.000 1.129 239 Y CA 0.471 58.572 58.100 0.002 0.000 1.161 239 Y CB -0.729 37.722 38.460 -0.015 0.000 0.997 239 Y HN 0.321 nan 8.280 nan 0.000 0.522 240 A N 0.162 123.073 122.820 0.152 0.000 1.908 240 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 240 A C 1.933 179.539 177.584 0.037 0.000 1.181 240 A CA 2.149 54.228 52.037 0.071 0.000 0.627 240 A CB -0.753 18.280 19.000 0.054 0.000 0.818 240 A HN 0.363 nan 8.150 nan 0.000 0.445 241 D N -0.556 119.868 120.400 0.039 0.000 2.117 241 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 241 D C 2.050 178.335 176.300 -0.024 0.000 0.987 241 D CA 1.853 55.844 54.000 -0.015 0.000 0.829 241 D CB -0.826 39.955 40.800 -0.032 0.000 0.961 241 D HN 0.406 nan 8.370 nan 0.000 0.460 242 T N 0.581 115.148 114.554 0.022 0.000 2.720 242 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 242 T C 2.216 176.913 174.700 -0.005 0.000 1.037 242 T CA 0.847 62.967 62.100 0.033 0.000 1.144 242 T CB -0.412 68.517 68.868 0.101 0.000 0.864 242 T HN -0.019 nan 8.240 nan 0.000 0.444 243 V N 1.545 121.457 119.914 -0.003 0.000 2.407 243 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 243 V C 2.668 178.722 176.094 -0.067 0.000 1.055 243 V CA 1.488 63.752 62.300 -0.061 0.000 1.049 243 V CB -0.480 31.304 31.823 -0.065 0.000 0.662 243 V HN 0.451 nan 8.190 nan 0.000 0.455 244 E N 0.252 120.424 120.200 -0.046 0.000 2.051 244 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 244 E C 2.404 178.978 176.600 -0.043 0.000 0.991 244 E CA 1.222 57.595 56.400 -0.045 0.000 0.799 244 E CB -0.304 29.366 29.700 -0.050 0.000 0.748 244 E HN 0.588 nan 8.360 nan 0.000 0.449 245 R N 0.462 120.932 120.500 -0.051 0.000 2.081 245 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 245 R C 2.664 178.951 176.300 -0.022 0.000 1.131 245 R CA 0.809 56.889 56.100 -0.033 0.000 0.960 245 R CB -0.483 29.802 30.300 -0.024 0.000 0.856 245 R HN 0.156 nan 8.270 nan 0.000 0.436 246 L N 0.723 121.908 121.223 -0.063 0.000 2.191 246 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 246 L C 1.773 178.647 176.870 0.007 0.000 1.103 246 L CA 0.991 55.779 54.840 -0.087 0.000 0.769 246 L CB -0.096 41.874 42.059 -0.148 0.000 0.908 246 L HN 0.217 nan 8.230 nan 0.000 0.438 247 L N -1.158 120.067 121.223 0.002 0.000 2.653 247 L HA 0.223 4.563 4.340 -0.000 0.000 0.231 247 L C 1.416 178.315 176.870 0.048 0.000 1.153 247 L CA 0.497 55.367 54.840 0.048 0.000 0.933 247 L CB 0.067 42.136 42.059 0.017 0.000 1.175 247 L HN 0.403 nan 8.230 nan 0.000 0.473 248 G N -0.950 107.873 108.800 0.039 0.000 2.258 248 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.233 248 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.233 248 G C 0.294 175.203 174.900 0.016 0.000 1.006 248 G CA -0.439 44.684 45.100 0.038 0.000 0.620 248 G HN 0.274 nan 8.290 nan 0.000 0.511 249 E N 1.611 121.811 120.200 -0.000 0.000 2.398 249 E HA 0.399 4.749 4.350 -0.000 0.000 0.263 249 E C 0.415 176.992 176.600 -0.037 0.000 1.046 249 E CA 0.191 56.580 56.400 -0.018 0.000 0.908 249 E CB 0.668 30.352 29.700 -0.027 0.000 0.963 249 E HN 0.663 nan 8.360 nan 0.000 0.431 250 E N 1.892 122.063 120.200 -0.049 0.000 2.204 250 E HA 0.426 4.776 4.350 -0.000 0.000 0.276 250 E C -0.154 176.370 176.600 -0.126 0.000 0.974 250 E CA -0.684 55.668 56.400 -0.080 0.000 0.815 250 E CB 1.427 31.096 29.700 -0.053 0.000 1.119 250 E HN 0.072 nan 8.360 nan 0.000 0.393 251 R N 2.152 122.518 120.500 -0.222 0.000 2.668 251 R HA 0.394 4.734 4.340 -0.000 0.000 0.272 251 R C -2.647 173.393 176.300 -0.433 0.000 1.019 251 R CA -1.918 54.021 56.100 -0.268 0.000 0.894 251 R CB 1.531 31.680 30.300 -0.253 0.000 1.228 251 R HN 0.486 nan 8.270 nan 0.000 0.460 252 P HA 0.287 nan 4.420 nan 0.000 0.277 252 P C -0.697 176.368 177.300 -0.392 0.000 1.240 252 P CA -0.302 62.619 63.100 -0.298 0.000 0.798 252 P CB 0.430 32.041 31.700 -0.148 0.000 0.979 253 F N 1.854 121.741 119.950 -0.105 0.000 2.404 253 F HA 0.284 4.811 4.527 0.000 0.000 0.359 253 F C 1.659 177.345 175.800 -0.190 0.000 1.134 253 F CA -0.313 57.611 58.000 -0.126 0.000 1.160 253 F CB 0.472 39.400 39.000 -0.120 0.000 1.186 253 F HN 0.064 nan 8.300 nan 0.000 0.526 254 R N 1.806 122.190 120.500 -0.193 0.000 2.531 254 R HA 0.521 4.861 4.340 -0.000 0.000 0.260 254 R C -0.125 175.946 176.300 -0.382 0.000 1.144 254 R CA -0.914 54.857 56.100 -0.549 0.000 1.171 254 R CB 0.161 29.684 30.300 -1.295 0.000 1.199 254 R HN 0.549 nan 8.270 nan 0.000 0.594 255 F N -1.358 118.611 119.950 0.032 0.000 3.079 255 F HA -0.234 4.293 4.527 -0.000 0.000 0.285 255 F C 1.133 176.982 175.800 0.081 0.000 0.819 255 F CA 0.756 58.784 58.000 0.046 0.000 1.067 255 F CB -2.055 36.965 39.000 0.032 0.000 1.263 255 F HN 0.633 nan 8.300 nan 0.000 0.458 256 I N -2.526 118.128 120.570 0.140 0.000 3.783 256 I HA 0.268 4.438 4.170 -0.000 0.000 0.310 256 I C 0.837 177.081 176.117 0.212 0.000 1.274 256 I CA 0.473 61.864 61.300 0.152 0.000 1.294 256 I CB 0.166 38.136 38.000 -0.052 0.000 1.051 256 I HN 0.113 nan 8.210 nan 0.000 0.435 257 E N 1.770 122.046 120.200 0.127 0.000 2.222 257 E HA 0.365 4.715 4.350 -0.000 0.000 0.267 257 E C -0.581 176.075 176.600 0.094 0.000 0.963 257 E CA -0.687 55.773 56.400 0.099 0.000 0.837 257 E CB 1.809 31.540 29.700 0.051 0.000 1.183 257 E HN 0.239 nan 8.360 nan 0.000 0.403 258 E N 0.000 120.242 120.200 0.070 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 56.432 56.400 0.054 0.000 0.976 258 E CB 0.000 29.721 29.700 0.036 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440