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 2hi1_1_B DATA FIRST_RESID 3 DATA SEQUENCE TKTVAITXGD PAGIGPEIIV KALSEDGLNG APLVVIGCLA TLKRLQAKGI DATA SEQUENCE TPNVELRAIE RVAEARFAPG IIHVIDEPLA QPEALEAGKV QAQAGDLAYR DATA SEQUENCE CVKRATELAL RGDVQAIATA PLNKEALHLA GHNYPGHTEL LATLTHSRDY DATA SEQUENCE AXVLYTDKLK VIHVSTHIAL RKFLDTLSTA RVETVIGIAD TFLKRVGYVK DATA SEQUENCE PRIAVAGVNP HAGXXXLFGD EETRILTPAI TDARAKGXDV YGPCPPDTVF DATA SEQUENCE LQAYEGQYDX VVAXYHDQGH IPLKLLGFXD GVNITAGLPF IRTSADHGTA DATA SEQUENCE FDIAWTGKAK SESXAVSIKL AXQLA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.690 174.700 -0.017 0.000 1.109 3 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 3 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 4 K N 4.184 124.566 120.400 -0.030 0.000 2.427 4 K HA 0.006 4.326 4.320 0.000 0.000 0.262 4 K C -0.654 175.903 176.600 -0.071 0.000 1.094 4 K CA 0.862 57.124 56.287 -0.042 0.000 1.184 4 K CB -0.992 31.482 32.500 -0.044 0.000 0.796 4 K HN 0.415 nan 8.250 nan 0.000 0.491 5 T N 2.145 116.663 114.554 -0.060 0.000 2.855 5 T HA 0.423 4.773 4.350 0.000 0.000 0.281 5 T C -0.246 174.410 174.700 -0.073 0.000 1.007 5 T CA -0.813 61.237 62.100 -0.083 0.000 1.009 5 T CB 1.847 70.712 68.868 -0.005 0.000 0.983 5 T HN 0.359 nan 8.240 nan 0.000 0.455 6 V N 2.161 122.023 119.914 -0.088 0.000 2.495 6 V HA 0.719 4.839 4.120 0.000 0.000 0.298 6 V C 0.204 176.272 176.094 -0.043 0.000 1.031 6 V CA -1.053 61.209 62.300 -0.063 0.000 0.871 6 V CB 1.482 33.269 31.823 -0.059 0.000 0.988 6 V HN 1.104 nan 8.190 nan 0.000 0.432 7 A N 6.166 128.958 122.820 -0.047 0.000 2.301 7 A HA 0.820 5.140 4.320 0.000 0.000 0.298 7 A C -0.504 177.070 177.584 -0.017 0.000 1.185 7 A CA -0.328 51.689 52.037 -0.032 0.000 0.830 7 A CB 0.194 19.155 19.000 -0.065 0.000 1.112 7 A HN 0.775 nan 8.150 nan 0.000 0.508 8 I N 2.466 123.038 120.570 0.003 0.000 2.378 8 I HA 0.349 4.519 4.170 0.000 0.000 0.291 8 I C 0.913 177.042 176.117 0.020 0.000 0.992 8 I CA -0.382 60.927 61.300 0.014 0.000 1.154 8 I CB 2.174 40.185 38.000 0.020 0.000 1.315 8 I HN 0.824 nan 8.210 nan 0.000 0.448 12 D N 1.592 122.028 120.400 0.060 0.000 2.382 12 D HA 0.238 4.878 4.640 0.000 0.000 0.259 12 D C -0.906 175.509 176.300 0.192 0.000 1.224 12 D CA -1.337 52.744 54.000 0.136 0.000 0.894 12 D CB 1.887 42.797 40.800 0.184 0.000 1.127 12 D HN 0.005 nan 8.370 nan 0.000 0.487 13 P HA -0.084 nan 4.420 nan 0.000 0.223 13 P C 0.930 178.473 177.300 0.405 0.000 1.151 13 P CA 0.566 63.820 63.100 0.257 0.000 0.787 13 P CB 0.242 32.069 31.700 0.212 0.000 0.788 14 A N 0.175 123.154 122.820 0.264 0.000 1.969 14 A HA 0.143 4.463 4.320 0.000 0.000 0.218 14 A C 1.737 179.466 177.584 0.242 0.000 1.169 14 A CA 1.301 53.398 52.037 0.100 0.000 0.635 14 A CB -1.420 17.459 19.000 -0.203 0.000 0.810 14 A HN 0.324 nan 8.150 nan 0.000 0.445 15 G N -0.403 108.670 108.800 0.454 0.000 2.485 15 G HA2 0.336 4.296 3.960 0.000 0.000 0.260 15 G HA3 0.336 4.296 3.960 0.000 0.000 0.260 15 G C 0.922 175.988 174.900 0.276 0.000 1.459 15 G CA 0.153 45.546 45.100 0.490 0.000 1.060 15 G HN 0.702 nan 8.290 nan 0.000 0.546 16 I N -2.043 118.619 120.570 0.153 0.000 3.728 16 I HA 0.279 4.449 4.170 0.000 0.000 0.307 16 I C 2.127 178.231 176.117 -0.021 0.000 1.276 16 I CA 0.625 61.945 61.300 0.034 0.000 1.285 16 I CB -0.164 37.867 38.000 0.051 0.000 1.038 16 I HN 0.443 nan 8.210 nan 0.000 0.445 17 G N 3.075 111.879 108.800 0.006 0.000 2.631 17 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 17 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 17 G C -0.401 174.481 174.900 -0.030 0.000 1.214 17 G CA 1.566 46.666 45.100 0.001 0.000 0.785 17 G HN 0.365 nan 8.290 nan 0.000 0.596 18 P HA -0.080 nan 4.420 nan 0.000 0.214 18 P C 1.614 178.796 177.300 -0.198 0.000 1.163 18 P CA 1.649 64.674 63.100 -0.126 0.000 0.889 18 P CB -0.092 31.497 31.700 -0.185 0.000 0.790 19 E N -0.332 119.687 120.200 -0.300 0.000 2.048 19 E HA -0.219 4.131 4.350 0.000 0.000 0.202 19 E C 1.920 178.443 176.600 -0.128 0.000 1.021 19 E CA 1.814 58.053 56.400 -0.268 0.000 0.825 19 E CB -0.531 29.005 29.700 -0.273 0.000 0.756 19 E HN 0.268 nan 8.360 nan 0.000 0.454 20 I N -1.911 118.618 120.570 -0.068 0.000 2.617 20 I HA -0.073 4.097 4.170 0.000 0.000 0.256 20 I C 2.193 178.309 176.117 -0.003 0.000 1.167 20 I CA 0.634 61.928 61.300 -0.010 0.000 1.469 20 I CB -0.268 37.766 38.000 0.056 0.000 1.098 20 I HN 0.060 nan 8.210 nan 0.000 0.436 21 I N 1.383 121.947 120.570 -0.010 0.000 2.127 21 I HA -0.242 3.928 4.170 0.000 0.000 0.241 21 I C 2.706 178.812 176.117 -0.017 0.000 1.075 21 I CA 1.542 62.840 61.300 -0.004 0.000 1.334 21 I CB -0.372 37.627 38.000 -0.002 0.000 1.040 21 I HN 0.101 nan 8.210 nan 0.000 0.405 22 V N 0.874 120.763 119.914 -0.041 0.000 2.282 22 V HA -0.338 3.782 4.120 0.000 0.000 0.249 22 V C 2.444 178.518 176.094 -0.033 0.000 1.057 22 V CA 1.974 64.248 62.300 -0.043 0.000 1.032 22 V CB -0.780 31.001 31.823 -0.070 0.000 0.645 22 V HN 0.392 nan 8.190 nan 0.000 0.447 23 K N 0.153 120.532 120.400 -0.036 0.000 2.009 23 K HA -0.160 4.160 4.320 0.000 0.000 0.210 23 K C 2.353 178.946 176.600 -0.013 0.000 1.049 23 K CA 1.600 57.872 56.287 -0.024 0.000 0.929 23 K CB -0.526 31.960 32.500 -0.023 0.000 0.714 23 K HN 0.468 nan 8.250 nan 0.000 0.440 24 A N 1.125 123.941 122.820 -0.007 0.000 1.940 24 A HA -0.152 4.168 4.320 0.000 0.000 0.219 24 A C 1.952 179.534 177.584 -0.004 0.000 1.176 24 A CA 1.368 53.404 52.037 -0.002 0.000 0.631 24 A CB -0.452 18.552 19.000 0.006 0.000 0.814 24 A HN 0.131 nan 8.150 nan 0.000 0.446 25 L N 0.691 121.911 121.223 -0.005 0.000 2.456 25 L HA -0.064 4.276 4.340 0.000 0.000 0.224 25 L C 2.647 179.515 176.870 -0.005 0.000 1.148 25 L CA 1.827 56.664 54.840 -0.004 0.000 0.825 25 L CB -0.538 41.521 42.059 0.000 0.000 0.937 25 L HN 0.596 nan 8.230 nan 0.000 0.450 26 S N -2.384 113.312 115.700 -0.007 0.000 2.496 26 S HA 0.036 4.506 4.470 0.000 0.000 0.224 26 S C 0.842 175.440 174.600 -0.005 0.000 0.996 26 S CA -0.238 57.958 58.200 -0.007 0.000 0.927 26 S CB -0.208 62.986 63.200 -0.010 0.000 0.774 26 S HN 0.281 nan 8.310 nan 0.000 0.524 27 E N 2.374 122.571 120.200 -0.004 0.000 2.418 27 E HA 0.192 4.542 4.350 0.000 0.000 0.261 27 E C -0.652 175.946 176.600 -0.003 0.000 1.070 27 E CA -0.036 56.362 56.400 -0.003 0.000 0.931 27 E CB 0.057 29.756 29.700 -0.003 0.000 0.954 27 E HN 0.391 nan 8.360 nan 0.000 0.439 28 D N -0.461 119.938 120.400 -0.002 0.000 2.455 28 D HA 0.288 4.928 4.640 0.000 0.000 0.241 28 D C 1.188 177.485 176.300 -0.005 0.000 1.138 28 D CA 1.875 55.873 54.000 -0.002 0.000 0.877 28 D CB 0.532 41.332 40.800 -0.000 0.000 1.187 28 D HN 0.570 nan 8.370 nan 0.000 0.451 29 G N 1.273 110.068 108.800 -0.008 0.000 2.358 29 G HA2 -0.290 3.670 3.960 0.000 0.000 0.224 29 G HA3 -0.290 3.670 3.960 0.000 0.000 0.224 29 G C 0.998 175.884 174.900 -0.024 0.000 1.073 29 G CA 0.303 45.393 45.100 -0.015 0.000 0.635 29 G HN 0.461 nan 8.290 nan 0.000 0.509 30 L N 0.662 121.874 121.223 -0.019 0.000 2.425 30 L HA 0.284 4.624 4.340 0.000 0.000 0.215 30 L C 1.256 178.116 176.870 -0.016 0.000 1.065 30 L CA 0.115 54.941 54.840 -0.024 0.000 0.842 30 L CB -0.113 41.936 42.059 -0.016 0.000 1.033 30 L HN 0.306 nan 8.230 nan 0.000 0.474 31 N N 1.260 119.956 118.700 -0.006 0.000 2.429 31 N HA -0.021 4.719 4.740 0.000 0.000 0.271 31 N C 0.999 176.518 175.510 0.015 0.000 1.272 31 N CA 1.096 54.149 53.050 0.005 0.000 0.921 31 N CB 0.741 39.230 38.487 0.004 0.000 1.128 31 N HN 0.385 nan 8.380 nan 0.000 0.481 32 G N 2.089 110.912 108.800 0.038 0.000 2.184 32 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 32 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 32 G C 0.313 175.241 174.900 0.046 0.000 0.975 32 G CA 0.361 45.509 45.100 0.080 0.000 0.642 32 G HN 0.912 nan 8.290 nan 0.000 0.536 33 A N 0.433 123.226 122.820 -0.044 0.000 2.406 33 A HA 0.606 4.926 4.320 0.000 0.000 0.243 33 A C -1.488 175.825 177.584 -0.452 0.000 1.082 33 A CA -0.450 51.486 52.037 -0.169 0.000 0.786 33 A CB 0.181 19.102 19.000 -0.131 0.000 1.029 33 A HN 0.140 nan 8.150 nan 0.000 0.495 34 P HA 0.261 nan 4.420 nan 0.000 0.258 34 P C -1.222 175.617 177.300 -0.770 0.000 1.563 34 P CA 0.805 63.014 63.100 -1.484 0.000 1.241 34 P CB -0.341 30.856 31.700 -0.840 0.000 1.811 35 L N 2.289 123.204 121.223 -0.513 0.000 2.408 35 L HA 0.549 4.889 4.340 0.000 0.000 0.268 35 L C -0.454 176.522 176.870 0.176 0.000 0.986 35 L CA -1.087 53.705 54.840 -0.080 0.000 0.820 35 L CB 2.723 44.757 42.059 -0.042 0.000 1.303 35 L HN -0.160 nan 8.230 nan 0.000 0.411 36 V N 3.529 123.522 119.914 0.131 0.000 2.444 36 V HA 0.381 4.501 4.120 0.000 0.000 0.294 36 V C -0.115 176.031 176.094 0.087 0.000 1.022 36 V CA -0.627 61.768 62.300 0.158 0.000 0.850 36 V CB 2.390 34.286 31.823 0.122 0.000 0.992 36 V HN 0.422 nan 8.190 nan 0.000 0.426 37 V N 6.563 126.532 119.914 0.091 0.000 2.465 37 V HA 0.448 4.568 4.120 0.000 0.000 0.279 37 V C 0.145 176.265 176.094 0.043 0.000 1.045 37 V CA -0.434 61.898 62.300 0.054 0.000 0.938 37 V CB 1.528 33.379 31.823 0.046 0.000 0.986 37 V HN 0.772 nan 8.190 nan 0.000 0.467 38 I N 2.411 122.997 120.570 0.026 0.000 2.354 38 I HA 0.949 5.119 4.170 0.000 0.000 0.286 38 I C 0.116 176.245 176.117 0.020 0.000 1.007 38 I CA 0.004 61.314 61.300 0.017 0.000 1.167 38 I CB 1.110 39.109 38.000 -0.002 0.000 1.320 38 I HN 0.695 nan 8.210 nan 0.000 0.458 39 G N 4.299 113.115 108.800 0.028 0.000 2.488 39 G HA2 0.265 4.225 3.960 0.000 0.000 0.301 39 G HA3 0.265 4.225 3.960 0.000 0.000 0.301 39 G C -1.683 173.242 174.900 0.042 0.000 1.339 39 G CA -0.627 44.495 45.100 0.037 0.000 0.803 39 G HN 0.707 nan 8.290 nan 0.000 0.482 40 C N 1.897 121.230 119.300 0.054 0.000 2.416 40 C HA 0.393 4.853 4.460 0.000 0.000 0.355 40 C C 2.239 177.263 174.990 0.057 0.000 1.211 40 C CA -0.534 58.519 59.018 0.058 0.000 1.699 40 C CB -1.716 26.066 27.740 0.071 0.000 2.310 40 C HN 0.685 nan 8.230 nan 0.000 0.539 41 L N 5.369 126.619 121.223 0.045 0.000 2.043 41 L HA -0.150 4.190 4.340 0.000 0.000 0.212 41 L C 2.537 179.435 176.870 0.046 0.000 1.075 41 L CA 2.356 57.220 54.840 0.039 0.000 0.752 41 L CB -0.526 41.553 42.059 0.032 0.000 0.891 41 L HN 0.913 nan 8.230 nan 0.000 0.432 42 A N -0.882 121.969 122.820 0.050 0.000 1.933 42 A HA -0.256 4.064 4.320 0.000 0.000 0.218 42 A C 2.327 179.960 177.584 0.082 0.000 1.175 42 A CA 2.308 54.378 52.037 0.055 0.000 0.628 42 A CB -0.875 18.153 19.000 0.046 0.000 0.814 42 A HN 0.600 nan 8.150 nan 0.000 0.444 43 T N -1.708 112.910 114.554 0.107 0.000 2.978 43 T HA 0.051 4.401 4.350 0.000 0.000 0.262 43 T C 1.799 176.611 174.700 0.186 0.000 1.063 43 T CA 1.129 63.341 62.100 0.186 0.000 1.140 43 T CB -0.437 68.570 68.868 0.232 0.000 0.886 43 T HN 0.301 nan 8.240 nan 0.000 0.470 44 L N 0.154 121.435 121.223 0.096 0.000 2.093 44 L HA 0.032 4.373 4.340 0.000 0.000 0.208 44 L C 3.031 179.924 176.870 0.039 0.000 1.085 44 L CA 1.339 56.201 54.840 0.037 0.000 0.755 44 L CB -0.410 41.659 42.059 0.017 0.000 0.904 44 L HN 0.238 nan 8.230 nan 0.000 0.435 45 K N -0.091 120.342 120.400 0.055 0.000 2.002 45 K HA -0.175 4.145 4.320 0.000 0.000 0.209 45 K C 2.303 178.949 176.600 0.077 0.000 1.048 45 K CA 1.397 57.714 56.287 0.050 0.000 0.930 45 K CB -0.130 32.397 32.500 0.044 0.000 0.714 45 K HN 0.198 nan 8.250 nan 0.000 0.438 46 R N 0.843 121.416 120.500 0.122 0.000 2.103 46 R HA -0.148 4.192 4.340 0.000 0.000 0.242 46 R C 2.438 178.882 176.300 0.240 0.000 1.142 46 R CA 1.237 57.442 56.100 0.175 0.000 0.960 46 R CB -0.492 29.931 30.300 0.206 0.000 0.858 46 R HN 0.266 nan 8.270 nan 0.000 0.439 47 L N 0.903 122.257 121.223 0.218 0.000 2.012 47 L HA -0.267 4.073 4.340 0.000 0.000 0.210 47 L C 2.296 179.168 176.870 0.003 0.000 1.073 47 L CA 1.537 56.383 54.840 0.010 0.000 0.748 47 L CB -0.231 41.671 42.059 -0.262 0.000 0.891 47 L HN 0.264 nan 8.230 nan 0.000 0.431 48 Q N -0.224 119.581 119.800 0.008 0.000 2.135 48 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 48 Q C 2.191 178.205 176.000 0.022 0.000 0.981 48 Q CA 1.755 57.559 55.803 0.002 0.000 0.856 48 Q CB -0.506 28.233 28.738 0.002 0.000 0.902 48 Q HN 0.643 nan 8.270 nan 0.000 0.425 49 A N 0.674 123.522 122.820 0.046 0.000 2.121 49 A HA -0.128 4.192 4.320 0.000 0.000 0.218 49 A C 1.822 179.438 177.584 0.053 0.000 1.154 49 A CA 1.045 53.111 52.037 0.047 0.000 0.679 49 A CB -0.173 18.859 19.000 0.054 0.000 0.795 49 A HN 0.226 nan 8.150 nan 0.000 0.458 50 K N -1.138 119.305 120.400 0.071 0.000 2.426 50 K HA 0.180 4.500 4.320 0.000 0.000 0.193 50 K C 0.928 177.557 176.600 0.048 0.000 1.028 50 K CA 0.405 56.740 56.287 0.080 0.000 1.047 50 K CB -0.062 32.526 32.500 0.146 0.000 0.821 50 K HN 0.579 nan 8.250 nan 0.000 0.513 51 G N 1.992 110.808 108.800 0.027 0.000 2.295 51 G HA2 -0.236 3.724 3.960 0.000 0.000 0.287 51 G HA3 -0.236 3.724 3.960 0.000 0.000 0.287 51 G C 0.347 175.251 174.900 0.007 0.000 1.055 51 G CA 0.051 45.159 45.100 0.013 0.000 0.922 51 G HN 0.270 nan 8.290 nan 0.000 0.503 52 I N 0.658 121.225 120.570 -0.005 0.000 4.082 52 I HA 0.275 4.446 4.170 0.000 0.000 0.337 52 I C 1.313 177.407 176.117 -0.038 0.000 1.352 52 I CA 1.283 62.573 61.300 -0.017 0.000 1.097 52 I CB 0.656 38.647 38.000 -0.016 0.000 1.048 52 I HN 0.467 nan 8.210 nan 0.000 0.393 53 T N -2.974 111.557 114.554 -0.039 0.000 2.865 53 T HA 0.644 4.994 4.350 0.000 0.000 0.294 53 T C -2.684 172.000 174.700 -0.027 0.000 1.119 53 T CA -1.813 60.261 62.100 -0.043 0.000 1.007 53 T CB 1.151 69.980 68.868 -0.066 0.000 1.225 53 T HN -0.350 nan 8.240 nan 0.000 0.515 54 P HA 0.221 nan 4.420 nan 0.000 0.269 54 P C -0.644 176.645 177.300 -0.018 0.000 1.217 54 P CA -0.470 62.620 63.100 -0.017 0.000 0.783 54 P CB 0.229 31.920 31.700 -0.016 0.000 0.898 55 N N 0.806 119.498 118.700 -0.014 0.000 2.472 55 N HA 0.403 5.144 4.740 0.000 0.000 0.277 55 N C -0.802 174.699 175.510 -0.016 0.000 1.081 55 N CA -0.467 52.575 53.050 -0.014 0.000 0.973 55 N CB 1.061 39.543 38.487 -0.009 0.000 1.105 55 N HN 0.221 nan 8.380 nan 0.000 0.470 56 V N -0.046 119.856 119.914 -0.020 0.000 3.012 56 V HA 0.300 4.420 4.120 0.000 0.000 0.307 56 V C -0.903 175.173 176.094 -0.030 0.000 1.166 56 V CA -0.959 61.326 62.300 -0.025 0.000 0.974 56 V CB 2.244 34.051 31.823 -0.027 0.000 1.040 56 V HN 0.838 nan 8.190 nan 0.000 0.428 57 E N 4.549 124.726 120.200 -0.039 0.000 2.289 57 E HA 0.489 4.840 4.350 0.000 0.000 0.278 57 E C -1.322 175.236 176.600 -0.071 0.000 1.032 57 E CA -0.483 55.889 56.400 -0.048 0.000 0.854 57 E CB 1.094 30.764 29.700 -0.050 0.000 1.046 57 E HN 0.653 nan 8.360 nan 0.000 0.409 58 L N 4.813 126.002 121.223 -0.057 0.000 2.309 58 L HA 0.525 4.865 4.340 0.000 0.000 0.282 58 L C 0.309 177.140 176.870 -0.065 0.000 1.036 58 L CA -0.670 54.133 54.840 -0.061 0.000 0.806 58 L CB 1.445 43.488 42.059 -0.026 0.000 1.220 58 L HN 0.427 nan 8.230 nan 0.000 0.429 59 R N 2.339 122.787 120.500 -0.087 0.000 2.451 59 R HA 0.531 4.872 4.340 0.000 0.000 0.307 59 R C -0.673 175.656 176.300 0.048 0.000 0.965 59 R CA -0.713 55.367 56.100 -0.033 0.000 0.865 59 R CB 2.064 32.321 30.300 -0.072 0.000 1.174 59 R HN 0.753 nan 8.270 nan 0.000 0.455 60 A N 5.502 128.346 122.820 0.040 0.000 2.491 60 A HA 0.310 4.630 4.320 0.000 0.000 0.261 60 A C 0.384 178.000 177.584 0.053 0.000 1.101 60 A CA -0.063 52.001 52.037 0.045 0.000 0.772 60 A CB -0.279 18.738 19.000 0.027 0.000 1.043 60 A HN 0.743 nan 8.150 nan 0.000 0.501 61 I N -0.841 119.760 120.570 0.051 0.000 2.608 61 I HA 0.549 4.719 4.170 0.000 0.000 0.295 61 I C 0.202 176.322 176.117 0.005 0.000 1.049 61 I CA -0.680 60.631 61.300 0.018 0.000 1.063 61 I CB 2.177 40.169 38.000 -0.012 0.000 1.248 61 I HN 0.640 nan 8.210 nan 0.000 0.424 62 E N 2.910 123.105 120.200 -0.008 0.000 2.276 62 E HA 0.206 4.556 4.350 0.000 0.000 0.193 62 E C -0.108 176.482 176.600 -0.016 0.000 0.983 62 E CA 0.379 56.775 56.400 -0.007 0.000 0.861 62 E CB 0.511 30.207 29.700 -0.006 0.000 0.817 62 E HN 0.547 nan 8.360 nan 0.000 0.485 63 R N -0.128 120.355 120.500 -0.028 0.000 2.686 63 R HA 0.274 4.614 4.340 0.000 0.000 0.286 63 R C 0.811 177.078 176.300 -0.056 0.000 0.969 63 R CA -0.441 55.638 56.100 -0.036 0.000 0.898 63 R CB 1.885 32.164 30.300 -0.035 0.000 1.183 63 R HN -0.128 nan 8.270 nan 0.000 0.456 64 V N 1.562 121.448 119.914 -0.046 0.000 2.392 64 V HA -0.263 3.858 4.120 0.000 0.000 0.249 64 V C 2.124 178.163 176.094 -0.092 0.000 1.059 64 V CA 2.516 64.787 62.300 -0.049 0.000 1.051 64 V CB -0.576 31.241 31.823 -0.010 0.000 0.658 64 V HN 0.985 nan 8.190 nan 0.000 0.455 65 A N -0.749 122.026 122.820 -0.075 0.000 2.178 65 A HA -0.196 4.124 4.320 0.000 0.000 0.218 65 A C 2.115 179.618 177.584 -0.136 0.000 1.157 65 A CA 1.477 53.462 52.037 -0.087 0.000 0.689 65 A CB -0.439 18.529 19.000 -0.054 0.000 0.787 65 A HN 0.665 nan 8.150 nan 0.000 0.465 66 E N -0.113 119.993 120.200 -0.156 0.000 2.299 66 E HA 0.182 4.532 4.350 0.000 0.000 0.193 66 E C 0.940 177.352 176.600 -0.314 0.000 0.998 66 E CA 0.162 56.458 56.400 -0.173 0.000 0.851 66 E CB -0.068 29.564 29.700 -0.114 0.000 0.795 66 E HN 0.618 nan 8.360 nan 0.000 0.492 67 A N 1.821 124.336 122.820 -0.509 0.000 2.498 67 A HA 0.186 4.506 4.320 0.000 0.000 0.239 67 A C 0.238 177.192 177.584 -1.051 0.000 1.068 67 A CA 0.217 51.599 52.037 -1.092 0.000 0.766 67 A CB 0.213 18.443 19.000 -1.283 0.000 1.003 67 A HN 0.051 nan 8.150 nan 0.000 0.497 68 R N 2.154 122.073 120.500 -0.968 0.000 2.487 68 R HA 0.464 4.804 4.340 0.000 0.000 0.288 68 R C -1.812 174.413 176.300 -0.124 0.000 1.394 68 R CA -0.303 55.546 56.100 -0.417 0.000 1.155 68 R CB -0.115 30.107 30.300 -0.130 0.000 1.156 68 R HN 0.516 nan 8.270 nan 0.000 0.553 69 F N 2.789 122.802 119.950 0.104 0.000 2.467 69 F HA 0.592 5.120 4.527 0.000 0.000 0.362 69 F C 0.787 176.646 175.800 0.098 0.000 1.090 69 F CA -0.056 58.036 58.000 0.152 0.000 1.202 69 F CB 1.276 40.321 39.000 0.074 0.000 1.113 69 F HN 0.550 nan 8.300 nan 0.000 0.541 70 A N 4.377 127.354 122.820 0.262 0.000 2.594 70 A HA 0.770 5.090 4.320 0.000 0.000 0.295 70 A C -3.020 174.619 177.584 0.091 0.000 1.071 70 A CA -1.882 50.235 52.037 0.134 0.000 0.685 70 A CB 1.310 20.360 19.000 0.083 0.000 1.285 70 A HN 0.404 nan 8.150 nan 0.000 0.405 71 P HA 0.379 nan 4.420 nan 0.000 0.268 71 P C 0.992 178.301 177.300 0.015 0.000 1.205 71 P CA 1.885 65.005 63.100 0.033 0.000 0.771 71 P CB 0.760 32.475 31.700 0.024 0.000 0.858 72 G N 1.999 110.801 108.800 0.005 0.000 2.162 72 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 72 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 72 G C -0.039 174.842 174.900 -0.032 0.000 0.976 72 G CA -0.167 44.926 45.100 -0.011 0.000 0.655 72 G HN 0.504 nan 8.290 nan 0.000 0.533 73 I N 0.866 121.409 120.570 -0.045 0.000 2.418 73 I HA 0.481 4.651 4.170 0.000 0.000 0.287 73 I C 0.153 176.179 176.117 -0.151 0.000 1.008 73 I CA -1.058 60.166 61.300 -0.127 0.000 1.104 73 I CB 1.673 39.552 38.000 -0.202 0.000 1.264 73 I HN -0.069 nan 8.210 nan 0.000 0.438 74 I N 5.192 125.678 120.570 -0.140 0.000 2.315 74 I HA 0.255 4.425 4.170 0.000 0.000 0.291 74 I C 0.060 176.093 176.117 -0.141 0.000 1.006 74 I CA -0.537 60.715 61.300 -0.081 0.000 1.265 74 I CB 0.488 38.475 38.000 -0.021 0.000 1.387 74 I HN 0.452 nan 8.210 nan 0.000 0.475 75 H N 5.878 124.994 119.070 0.076 0.000 2.620 75 H HA 0.357 4.913 4.556 0.000 0.000 0.313 75 H C -0.542 174.813 175.328 0.045 0.000 1.075 75 H CA -0.283 55.795 56.048 0.050 0.000 1.397 75 H CB 1.669 31.466 29.762 0.058 0.000 1.446 75 H HN 0.233 nan 8.280 nan 0.000 0.493 76 V N 5.616 125.607 119.914 0.129 0.000 2.495 76 V HA 0.180 4.300 4.120 0.000 0.000 0.298 76 V C 0.722 176.857 176.094 0.069 0.000 1.031 76 V CA -0.753 61.595 62.300 0.081 0.000 0.871 76 V CB 2.086 33.938 31.823 0.048 0.000 0.988 76 V HN 0.618 nan 8.190 nan 0.000 0.432 77 I N 3.369 123.970 120.570 0.052 0.000 2.278 77 I HA 0.122 4.292 4.170 0.000 0.000 0.296 77 I C 0.438 176.571 176.117 0.026 0.000 1.121 77 I CA -0.094 61.224 61.300 0.031 0.000 1.267 77 I CB 0.476 38.486 38.000 0.016 0.000 1.447 77 I HN 0.645 nan 8.210 nan 0.000 0.509 78 D N 6.021 126.437 120.400 0.027 0.000 2.449 78 D HA -0.098 4.542 4.640 0.000 0.000 0.278 78 D C 0.246 176.561 176.300 0.025 0.000 1.417 78 D CA 0.520 54.537 54.000 0.028 0.000 1.192 78 D CB 0.126 40.941 40.800 0.027 0.000 1.129 78 D HN 0.344 nan 8.370 nan 0.000 0.539 79 E N 4.413 124.629 120.200 0.026 0.000 2.014 79 E HA 0.301 4.651 4.350 0.000 0.000 0.275 79 E C -2.400 174.224 176.600 0.039 0.000 0.997 79 E CA -2.279 54.137 56.400 0.028 0.000 0.804 79 E CB 0.934 30.645 29.700 0.018 0.000 1.090 79 E HN 0.241 nan 8.360 nan 0.000 0.401 80 P HA 0.124 nan 4.420 nan 0.000 0.281 80 P C -0.763 176.568 177.300 0.051 0.000 1.249 80 P CA -0.797 62.330 63.100 0.044 0.000 0.810 80 P CB 0.915 32.638 31.700 0.038 0.000 1.008 81 L N 2.494 123.748 121.223 0.052 0.000 2.380 81 L HA 0.271 4.612 4.340 0.000 0.000 0.273 81 L C 1.786 178.681 176.870 0.042 0.000 1.138 81 L CA 0.086 54.958 54.840 0.053 0.000 0.832 81 L CB -0.040 42.050 42.059 0.052 0.000 1.124 81 L HN 0.584 nan 8.230 nan 0.000 0.454 82 A N 3.874 126.720 122.820 0.042 0.000 1.948 82 A HA -0.132 4.189 4.320 0.000 0.000 0.220 82 A C 0.843 178.440 177.584 0.022 0.000 1.177 82 A CA 1.473 53.530 52.037 0.033 0.000 0.636 82 A CB -0.197 18.823 19.000 0.033 0.000 0.815 82 A HN 0.704 nan 8.150 nan 0.000 0.449 83 Q N -1.830 117.980 119.800 0.017 0.000 3.255 83 Q HA 0.212 4.553 4.340 0.000 0.000 0.231 83 Q C -2.333 173.667 176.000 -0.000 0.000 0.935 83 Q CA -1.457 54.349 55.803 0.005 0.000 0.714 83 Q CB 1.532 30.268 28.738 -0.003 0.000 1.345 83 Q HN 0.268 nan 8.270 nan 0.000 0.463 84 P HA -0.163 nan 4.420 nan 0.000 0.216 84 P C 1.010 178.301 177.300 -0.015 0.000 1.150 84 P CA 1.169 64.275 63.100 0.009 0.000 0.837 84 P CB 0.550 32.265 31.700 0.025 0.000 0.786 85 E N -0.633 119.556 120.200 -0.018 0.000 2.274 85 E HA -0.029 4.321 4.350 0.000 0.000 0.194 85 E C 1.776 178.341 176.600 -0.059 0.000 0.996 85 E CA 0.910 57.290 56.400 -0.035 0.000 0.840 85 E CB -0.559 29.127 29.700 -0.023 0.000 0.772 85 E HN 0.207 nan 8.360 nan 0.000 0.491 86 A N 0.768 123.555 122.820 -0.054 0.000 2.251 86 A HA 0.064 4.384 4.320 0.000 0.000 0.209 86 A C 1.047 178.573 177.584 -0.097 0.000 1.187 86 A CA -0.288 51.710 52.037 -0.066 0.000 0.823 86 A CB -0.211 18.763 19.000 -0.044 0.000 0.846 86 A HN 0.151 nan 8.150 nan 0.000 0.486 87 L N 1.200 122.351 121.223 -0.120 0.000 2.410 87 L HA 0.273 4.613 4.340 0.000 0.000 0.273 87 L C -0.271 176.431 176.870 -0.280 0.000 1.144 87 L CA 0.346 55.080 54.840 -0.176 0.000 0.863 87 L CB 0.398 42.355 42.059 -0.170 0.000 1.140 87 L HN 0.311 nan 8.230 nan 0.000 0.463 88 E N 3.726 123.760 120.200 -0.278 0.000 2.202 88 E HA 0.660 5.010 4.350 0.000 0.000 0.272 88 E C -0.530 175.797 176.600 -0.455 0.000 0.951 88 E CA -0.807 55.389 56.400 -0.339 0.000 0.813 88 E CB 1.440 31.000 29.700 -0.232 0.000 1.151 88 E HN 0.805 nan 8.360 nan 0.000 0.398 89 A N 1.499 123.990 122.820 -0.548 0.000 2.425 89 A HA 0.484 4.804 4.320 0.000 0.000 0.249 89 A C 1.120 178.434 177.584 -0.450 0.000 1.084 89 A CA 0.343 52.036 52.037 -0.573 0.000 0.781 89 A CB -0.324 18.380 19.000 -0.494 0.000 1.019 89 A HN 0.868 nan 8.150 nan 0.000 0.490 90 G N 0.716 109.146 108.800 -0.616 0.000 2.258 90 G HA2 -0.262 3.699 3.960 0.000 0.000 0.274 90 G HA3 -0.262 3.699 3.960 0.000 0.000 0.274 90 G C 0.156 174.501 174.900 -0.925 0.000 1.021 90 G CA 1.140 45.685 45.100 -0.924 0.000 0.798 90 G HN 0.947 nan 8.290 nan 0.000 0.507 91 K N -0.397 119.486 120.400 -0.862 0.000 2.316 91 K HA 0.583 4.904 4.320 0.000 0.000 0.251 91 K C 0.145 176.681 176.600 -0.107 0.000 0.934 91 K CA -0.930 55.154 56.287 -0.339 0.000 0.802 91 K CB 1.904 34.278 32.500 -0.210 0.000 1.171 91 K HN -0.036 nan 8.250 nan 0.000 0.426 92 V N 4.640 124.661 119.914 0.178 0.000 2.415 92 V HA 0.078 4.198 4.120 0.000 0.000 0.267 92 V C -0.436 175.716 176.094 0.095 0.000 1.042 92 V CA 0.199 62.642 62.300 0.239 0.000 1.000 92 V CB 0.650 32.584 31.823 0.185 0.000 1.015 92 V HN 0.739 nan 8.190 nan 0.000 0.478 93 Q N 2.947 122.801 119.800 0.090 0.000 2.337 93 Q HA 0.601 4.941 4.340 0.000 0.000 0.270 93 Q C 0.873 176.905 176.000 0.054 0.000 1.043 93 Q CA -0.259 55.569 55.803 0.041 0.000 0.794 93 Q CB 2.116 30.857 28.738 0.005 0.000 1.281 93 Q HN 0.720 nan 8.270 nan 0.000 0.446 94 A N 2.314 125.154 122.820 0.034 0.000 1.883 94 A HA -0.302 4.018 4.320 0.000 0.000 0.217 94 A C 1.903 179.518 177.584 0.050 0.000 1.186 94 A CA 2.147 54.203 52.037 0.033 0.000 0.624 94 A CB -0.508 18.497 19.000 0.007 0.000 0.822 94 A HN 0.904 nan 8.150 nan 0.000 0.444 95 Q N -0.693 119.133 119.800 0.043 0.000 2.170 95 Q HA 0.037 4.377 4.340 0.000 0.000 0.203 95 Q C 1.979 178.027 176.000 0.080 0.000 0.976 95 Q CA 1.657 57.494 55.803 0.057 0.000 0.858 95 Q CB -0.539 28.221 28.738 0.037 0.000 0.907 95 Q HN 0.491 nan 8.270 nan 0.000 0.433 96 A N 1.516 124.383 122.820 0.079 0.000 1.898 96 A HA 0.018 4.338 4.320 0.000 0.000 0.216 96 A C 2.405 180.062 177.584 0.123 0.000 1.181 96 A CA 1.350 53.448 52.037 0.101 0.000 0.620 96 A CB -1.258 17.805 19.000 0.106 0.000 0.819 96 A HN 0.557 nan 8.150 nan 0.000 0.442 97 G N -0.338 108.539 108.800 0.128 0.000 2.408 97 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 97 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 97 G C 1.281 176.319 174.900 0.230 0.000 1.150 97 G CA 1.388 46.578 45.100 0.150 0.000 0.776 97 G HN 0.556 nan 8.290 nan 0.000 0.542 98 D N -0.002 120.541 120.400 0.239 0.000 2.117 98 D HA -0.098 4.542 4.640 0.000 0.000 0.198 98 D C 2.308 178.763 176.300 0.257 0.000 0.982 98 D CA 0.562 54.766 54.000 0.341 0.000 0.828 98 D CB -0.240 40.711 40.800 0.252 0.000 0.967 98 D HN 0.144 nan 8.370 nan 0.000 0.464 99 L N 0.572 121.894 121.223 0.166 0.000 2.046 99 L HA 0.001 4.341 4.340 0.000 0.000 0.208 99 L C 2.236 179.158 176.870 0.086 0.000 1.077 99 L CA 2.117 57.027 54.840 0.116 0.000 0.747 99 L CB -1.122 40.994 42.059 0.095 0.000 0.896 99 L HN 0.094 nan 8.230 nan 0.000 0.432 100 A N -1.343 121.529 122.820 0.087 0.000 1.917 100 A HA -0.326 3.994 4.320 0.000 0.000 0.219 100 A C 2.322 179.900 177.584 -0.011 0.000 1.182 100 A CA 2.088 54.141 52.037 0.026 0.000 0.633 100 A CB -1.236 17.769 19.000 0.008 0.000 0.819 100 A HN 0.681 nan 8.150 nan 0.000 0.448 101 Y N 0.165 120.405 120.300 -0.099 0.000 2.220 101 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 101 Y C 2.457 178.253 175.900 -0.174 0.000 1.129 101 Y CA 1.846 59.816 58.100 -0.218 0.000 1.161 101 Y CB -0.221 37.938 38.460 -0.501 0.000 0.997 101 Y HN 0.219 nan 8.280 nan 0.000 0.522 102 R N -0.932 119.499 120.500 -0.115 0.000 2.115 102 R HA -0.143 4.197 4.340 0.000 0.000 0.230 102 R C 2.269 178.470 176.300 -0.165 0.000 1.111 102 R CA 1.330 57.341 56.100 -0.149 0.000 0.976 102 R CB -0.810 29.516 30.300 0.043 0.000 0.870 102 R HN 0.399 nan 8.270 nan 0.000 0.445 103 C N -0.104 119.132 119.300 -0.108 0.000 2.446 103 C HA -0.041 4.419 4.460 0.000 0.000 0.277 103 C C 2.687 177.607 174.990 -0.116 0.000 1.275 103 C CA 0.341 59.312 59.018 -0.079 0.000 1.727 103 C CB -0.580 27.141 27.740 -0.032 0.000 2.010 103 C HN 0.261 nan 8.230 nan 0.000 0.486 104 V N 1.271 121.082 119.914 -0.172 0.000 2.270 104 V HA -0.229 3.891 4.120 0.000 0.000 0.245 104 V C 2.547 178.507 176.094 -0.223 0.000 1.043 104 V CA 2.114 64.317 62.300 -0.163 0.000 1.014 104 V CB -0.742 30.971 31.823 -0.183 0.000 0.645 104 V HN 0.558 nan 8.190 nan 0.000 0.447 105 K N 0.226 120.392 120.400 -0.390 0.000 2.044 105 K HA -0.278 4.042 4.320 0.000 0.000 0.210 105 K C 2.382 178.868 176.600 -0.190 0.000 1.049 105 K CA 2.120 58.193 56.287 -0.358 0.000 0.927 105 K CB -0.161 32.015 32.500 -0.540 0.000 0.713 105 K HN 0.272 nan 8.250 nan 0.000 0.443 106 R N 0.013 120.415 120.500 -0.163 0.000 2.081 106 R HA -0.095 4.246 4.340 0.000 0.000 0.235 106 R C 2.152 178.391 176.300 -0.101 0.000 1.131 106 R CA 1.481 57.520 56.100 -0.102 0.000 0.960 106 R CB -0.327 29.928 30.300 -0.074 0.000 0.856 106 R HN 0.321 nan 8.270 nan 0.000 0.436 107 A N -0.131 122.623 122.820 -0.109 0.000 1.902 107 A HA -0.187 4.133 4.320 0.000 0.000 0.217 107 A C 2.232 179.695 177.584 -0.202 0.000 1.181 107 A CA 2.113 54.072 52.037 -0.129 0.000 0.623 107 A CB -1.191 17.750 19.000 -0.099 0.000 0.818 107 A HN 0.640 nan 8.150 nan 0.000 0.443 108 T N -1.804 112.657 114.554 -0.155 0.000 2.746 108 T HA -0.174 4.176 4.350 0.000 0.000 0.267 108 T C 1.610 176.233 174.700 -0.128 0.000 1.039 108 T CA 1.579 63.597 62.100 -0.136 0.000 1.142 108 T CB -0.523 68.377 68.868 0.055 0.000 0.866 108 T HN 0.605 nan 8.240 nan 0.000 0.444 109 E N 1.145 121.295 120.200 -0.083 0.000 2.097 109 E HA -0.085 4.265 4.350 0.000 0.000 0.196 109 E C 2.218 178.768 176.600 -0.083 0.000 1.000 109 E CA 1.459 57.826 56.400 -0.054 0.000 0.804 109 E CB -0.434 29.242 29.700 -0.041 0.000 0.740 109 E HN 0.508 nan 8.360 nan 0.000 0.454 110 L N 0.151 121.301 121.223 -0.122 0.000 2.109 110 L HA -0.125 4.215 4.340 0.000 0.000 0.207 110 L C 2.497 179.263 176.870 -0.174 0.000 1.086 110 L CA 0.890 55.658 54.840 -0.121 0.000 0.760 110 L CB -0.363 41.629 42.059 -0.113 0.000 0.910 110 L HN 0.141 nan 8.230 nan 0.000 0.437 111 A N 0.251 122.877 122.820 -0.324 0.000 1.854 111 A HA -0.127 4.193 4.320 0.000 0.000 0.214 111 A C 2.232 179.657 177.584 -0.265 0.000 1.192 111 A CA 1.156 52.890 52.037 -0.505 0.000 0.611 111 A CB -0.803 17.381 19.000 -1.359 0.000 0.832 111 A HN 0.296 nan 8.150 nan 0.000 0.442 112 L N -1.120 120.011 121.223 -0.154 0.000 2.089 112 L HA -0.238 4.102 4.340 0.000 0.000 0.213 112 L C 2.816 179.702 176.870 0.026 0.000 1.079 112 L CA 1.933 56.811 54.840 0.064 0.000 0.758 112 L CB -0.359 41.766 42.059 0.110 0.000 0.891 112 L HN 0.415 nan 8.230 nan 0.000 0.433 113 R N -0.588 119.900 120.500 -0.020 0.000 2.200 113 R HA -0.006 4.334 4.340 0.000 0.000 0.208 113 R C 1.343 177.633 176.300 -0.016 0.000 1.033 113 R CA 0.834 56.926 56.100 -0.012 0.000 1.000 113 R CB 0.218 30.506 30.300 -0.020 0.000 0.906 113 R HN 0.431 nan 8.270 nan 0.000 0.462 114 G N 0.078 108.857 108.800 -0.036 0.000 2.159 114 G HA2 -0.220 3.740 3.960 0.000 0.000 0.227 114 G HA3 -0.220 3.740 3.960 0.000 0.000 0.227 114 G C 0.223 175.102 174.900 -0.034 0.000 0.986 114 G CA 0.343 45.426 45.100 -0.028 0.000 0.651 114 G HN 0.349 nan 8.290 nan 0.000 0.523 115 D N -0.316 120.057 120.400 -0.046 0.000 2.144 115 D HA 0.092 4.732 4.640 0.000 0.000 0.199 115 D C 1.837 178.112 176.300 -0.041 0.000 0.984 115 D CA 1.869 55.846 54.000 -0.039 0.000 0.834 115 D CB 0.063 40.838 40.800 -0.042 0.000 0.955 115 D HN 1.113 nan 8.370 nan 0.000 0.465 116 V N -2.253 117.615 119.914 -0.077 0.000 3.046 116 V HA 0.481 4.601 4.120 0.000 0.000 0.316 116 V C 0.237 176.272 176.094 -0.097 0.000 1.104 116 V CA -0.727 61.523 62.300 -0.082 0.000 1.006 116 V CB 2.189 33.948 31.823 -0.107 0.000 1.058 116 V HN -0.344 nan 8.190 nan 0.000 0.440 117 Q N 1.119 120.878 119.800 -0.069 0.000 2.350 117 Q HA 0.710 5.051 4.340 0.000 0.000 0.225 117 Q C 0.410 176.406 176.000 -0.006 0.000 0.878 117 Q CA 1.066 56.848 55.803 -0.034 0.000 0.935 117 Q CB 1.125 29.852 28.738 -0.018 0.000 1.099 117 Q HN 1.225 nan 8.270 nan 0.000 0.527 118 A N -0.266 122.534 122.820 -0.035 0.000 2.606 118 A HA 0.739 5.059 4.320 0.000 0.000 0.293 118 A C -1.501 176.070 177.584 -0.023 0.000 1.082 118 A CA -0.626 51.427 52.037 0.027 0.000 0.685 118 A CB 1.152 20.174 19.000 0.036 0.000 1.284 118 A HN 0.119 nan 8.150 nan 0.000 0.408 119 I N 0.729 121.328 120.570 0.049 0.000 2.509 119 I HA 0.627 4.797 4.170 0.000 0.000 0.293 119 I C 0.259 176.401 176.117 0.041 0.000 1.020 119 I CA -0.597 60.716 61.300 0.023 0.000 1.088 119 I CB 2.155 40.183 38.000 0.046 0.000 1.267 119 I HN 0.784 nan 8.210 nan 0.000 0.430 120 A N 3.822 126.653 122.820 0.018 0.000 2.304 120 A HA 0.718 5.038 4.320 0.000 0.000 0.314 120 A C -0.148 177.450 177.584 0.024 0.000 1.187 120 A CA -0.530 51.518 52.037 0.018 0.000 0.810 120 A CB 0.963 19.971 19.000 0.014 0.000 1.183 120 A HN 0.704 nan 8.150 nan 0.000 0.487 121 T N 0.113 114.673 114.554 0.010 0.000 2.867 121 T HA 0.751 5.101 4.350 0.000 0.000 0.282 121 T C 0.159 174.906 174.700 0.078 0.000 1.000 121 T CA -0.015 62.108 62.100 0.038 0.000 1.042 121 T CB 1.578 70.407 68.868 -0.065 0.000 0.973 121 T HN 1.410 nan 8.240 nan 0.000 0.465 122 A N 4.016 126.907 122.820 0.118 0.000 2.295 122 A HA 0.784 5.104 4.320 0.000 0.000 0.318 122 A C -2.308 175.351 177.584 0.126 0.000 1.134 122 A CA -2.101 49.990 52.037 0.089 0.000 0.827 122 A CB 0.011 19.045 19.000 0.056 0.000 1.136 122 A HN 0.784 nan 8.150 nan 0.000 0.493 123 P HA 0.361 nan 4.420 nan 0.000 0.269 123 P C -0.977 176.321 177.300 -0.004 0.000 1.215 123 P CA 0.111 63.216 63.100 0.009 0.000 0.780 123 P CB 0.456 32.028 31.700 -0.212 0.000 0.898 124 L N -0.886 120.305 121.223 -0.054 0.000 2.257 124 L HA 0.702 5.042 4.340 0.000 0.000 0.257 124 L C -0.407 176.373 176.870 -0.151 0.000 1.033 124 L CA -0.944 53.816 54.840 -0.133 0.000 0.835 124 L CB 0.788 42.680 42.059 -0.278 0.000 1.398 124 L HN 0.188 nan 8.230 nan 0.000 0.429 125 N N 0.754 119.364 118.700 -0.149 0.000 2.444 125 N HA 0.206 4.946 4.740 0.000 0.000 0.262 125 N C 0.133 175.538 175.510 -0.176 0.000 0.974 125 N CA -0.271 52.646 53.050 -0.222 0.000 0.933 125 N CB 1.797 40.110 38.487 -0.291 0.000 1.137 125 N HN 0.919 nan 8.380 nan 0.000 0.498 126 K N 3.043 123.312 120.400 -0.219 0.000 2.057 126 K HA -0.157 4.163 4.320 0.000 0.000 0.206 126 K C 1.365 177.679 176.600 -0.476 0.000 1.050 126 K CA 1.237 57.337 56.287 -0.313 0.000 0.935 126 K CB 0.103 32.438 32.500 -0.274 0.000 0.715 126 K HN 0.681 nan 8.250 nan 0.000 0.439 127 E N 0.185 120.200 120.200 -0.308 0.000 2.058 127 E HA -0.213 4.137 4.350 0.000 0.000 0.194 127 E C 1.741 178.285 176.600 -0.094 0.000 0.997 127 E CA 1.377 57.661 56.400 -0.195 0.000 0.801 127 E CB -0.200 29.440 29.700 -0.100 0.000 0.746 127 E HN 0.400 nan 8.360 nan 0.000 0.450 128 A N 0.619 123.408 122.820 -0.053 0.000 1.972 128 A HA -0.134 4.186 4.320 0.000 0.000 0.219 128 A C 2.116 179.731 177.584 0.051 0.000 1.169 128 A CA 1.165 53.221 52.037 0.032 0.000 0.635 128 A CB -0.550 18.506 19.000 0.093 0.000 0.810 128 A HN 0.391 nan 8.150 nan 0.000 0.446 129 L N -0.674 120.565 121.223 0.027 0.000 2.056 129 L HA -0.120 4.220 4.340 0.000 0.000 0.207 129 L C 2.294 179.297 176.870 0.223 0.000 1.078 129 L CA 2.137 57.066 54.840 0.149 0.000 0.749 129 L CB -0.675 41.470 42.059 0.144 0.000 0.901 129 L HN 0.592 nan 8.230 nan 0.000 0.433 130 H N -2.109 116.987 119.070 0.043 0.000 2.423 130 H HA -0.127 4.429 4.556 0.000 0.000 0.297 130 H C 2.015 177.314 175.328 -0.048 0.000 1.075 130 H CA 0.898 56.938 56.048 -0.012 0.000 1.342 130 H CB 0.200 29.954 29.762 -0.014 0.000 1.395 130 H HN 0.238 nan 8.280 nan 0.000 0.530 131 L N 0.994 122.274 121.223 0.095 0.000 2.131 131 L HA -0.057 4.283 4.340 0.000 0.000 0.210 131 L C 2.309 179.163 176.870 -0.026 0.000 1.092 131 L CA 1.306 56.163 54.840 0.027 0.000 0.759 131 L CB -0.378 41.698 42.059 0.029 0.000 0.903 131 L HN 0.175 nan 8.230 nan 0.000 0.435 132 A N -1.339 121.459 122.820 -0.036 0.000 2.235 132 A HA 0.366 4.686 4.320 0.000 0.000 0.208 132 A C 1.716 179.054 177.584 -0.411 0.000 1.172 132 A CA 0.710 52.661 52.037 -0.144 0.000 0.786 132 A CB -0.788 18.193 19.000 -0.031 0.000 0.804 132 A HN 0.750 nan 8.150 nan 0.000 0.479 133 G N -1.471 107.140 108.800 -0.315 0.000 2.159 133 G HA2 -0.179 3.781 3.960 0.000 0.000 0.227 133 G HA3 -0.179 3.781 3.960 0.000 0.000 0.227 133 G C -0.096 174.564 174.900 -0.399 0.000 0.986 133 G CA 0.117 45.010 45.100 -0.345 0.000 0.651 133 G HN 0.643 nan 8.290 nan 0.000 0.523 134 H N 0.828 119.827 119.070 -0.117 0.000 2.741 134 H HA 0.274 4.830 4.556 0.000 0.000 0.282 134 H C 0.136 175.354 175.328 -0.183 0.000 1.122 134 H CA -0.534 55.413 56.048 -0.167 0.000 1.293 134 H CB 0.300 30.021 29.762 -0.070 0.000 1.415 134 H HN 0.336 nan 8.280 nan 0.000 0.472 135 N N 4.636 123.075 118.700 -0.436 0.000 2.663 135 N HA 0.049 4.790 4.740 0.000 0.000 0.250 135 N C -1.216 173.885 175.510 -0.682 0.000 1.129 135 N CA -0.153 52.578 53.050 -0.531 0.000 0.995 135 N CB 0.119 38.333 38.487 -0.455 0.000 1.324 135 N HN 0.391 nan 8.380 nan 0.000 0.512 136 Y N 1.636 121.990 120.300 0.089 0.000 2.442 136 Y HA 0.353 4.904 4.550 0.000 0.000 0.344 136 Y C -1.721 174.341 175.900 0.271 0.000 0.976 136 Y CA -1.964 56.224 58.100 0.148 0.000 1.040 136 Y CB 1.989 40.542 38.460 0.155 0.000 1.228 136 Y HN 0.362 nan 8.280 nan 0.000 0.451 137 P HA 0.040 nan 4.420 nan 0.000 0.225 137 P C 0.230 177.652 177.300 0.204 0.000 1.148 137 P CA 1.259 64.509 63.100 0.250 0.000 0.779 137 P CB 0.493 32.300 31.700 0.178 0.000 0.780 138 G N -3.416 105.509 108.800 0.210 0.000 2.322 138 G HA2 0.017 3.977 3.960 0.000 0.000 0.295 138 G HA3 0.017 3.977 3.960 0.000 0.000 0.295 138 G C -0.188 174.792 174.900 0.132 0.000 1.369 138 G CA -0.394 44.784 45.100 0.131 0.000 0.821 138 G HN -0.189 nan 8.290 nan 0.000 0.536 139 H N -0.005 119.066 119.070 0.002 0.000 2.289 139 H HA -0.115 4.441 4.556 0.000 0.000 0.294 139 H C 2.731 178.012 175.328 -0.078 0.000 1.095 139 H CA 2.780 58.807 56.048 -0.035 0.000 1.256 139 H CB -0.321 29.421 29.762 -0.034 0.000 1.359 139 H HN 0.433 nan 8.280 nan 0.000 0.487 140 T N 0.577 115.173 114.554 0.069 0.000 2.821 140 T HA -0.088 4.262 4.350 0.000 0.000 0.267 140 T C 1.911 176.466 174.700 -0.241 0.000 1.046 140 T CA 1.464 63.480 62.100 -0.140 0.000 1.139 140 T CB 0.006 68.788 68.868 -0.143 0.000 0.871 140 T HN 0.369 nan 8.240 nan 0.000 0.454 141 E N 1.046 121.211 120.200 -0.057 0.000 2.107 141 E HA 0.014 4.365 4.350 0.000 0.000 0.191 141 E C 1.951 178.539 176.600 -0.019 0.000 0.982 141 E CA 0.217 56.630 56.400 0.022 0.000 0.809 141 E CB -0.471 29.337 29.700 0.180 0.000 0.756 141 E HN 0.215 nan 8.360 nan 0.000 0.459 142 L N 0.739 121.913 121.223 -0.082 0.000 1.971 142 L HA -0.214 4.126 4.340 0.000 0.000 0.215 142 L C 1.873 178.579 176.870 -0.273 0.000 1.072 142 L CA 1.824 56.446 54.840 -0.363 0.000 0.758 142 L CB -0.758 41.098 42.059 -0.338 0.000 0.889 142 L HN 0.168 nan 8.230 nan 0.000 0.433 143 L N -0.441 120.681 121.223 -0.167 0.000 2.042 143 L HA -0.214 4.126 4.340 0.000 0.000 0.210 143 L C 2.708 179.491 176.870 -0.145 0.000 1.076 143 L CA 1.370 56.131 54.840 -0.132 0.000 0.749 143 L CB -1.138 40.853 42.059 -0.112 0.000 0.893 143 L HN 0.432 nan 8.230 nan 0.000 0.432 144 A N -0.314 122.389 122.820 -0.195 0.000 1.908 144 A HA -0.209 4.111 4.320 0.000 0.000 0.218 144 A C 2.397 179.955 177.584 -0.045 0.000 1.181 144 A CA 2.425 54.390 52.037 -0.120 0.000 0.627 144 A CB -0.958 17.997 19.000 -0.075 0.000 0.818 144 A HN 0.418 nan 8.150 nan 0.000 0.445 145 T N 0.482 115.007 114.554 -0.049 0.000 2.674 145 T HA -0.074 4.277 4.350 0.000 0.000 0.265 145 T C 1.767 176.360 174.700 -0.179 0.000 1.039 145 T CA 1.454 63.522 62.100 -0.054 0.000 1.150 145 T CB -0.400 68.510 68.868 0.071 0.000 0.864 145 T HN 0.355 nan 8.240 nan 0.000 0.427 146 L N 0.409 121.544 121.223 -0.147 0.000 2.265 146 L HA -0.038 4.302 4.340 0.000 0.000 0.215 146 L C 2.452 179.278 176.870 -0.072 0.000 1.117 146 L CA 0.974 55.739 54.840 -0.125 0.000 0.782 146 L CB -0.333 41.652 42.059 -0.123 0.000 0.914 146 L HN 0.274 nan 8.230 nan 0.000 0.441 147 T N -2.607 111.917 114.554 -0.050 0.000 3.044 147 T HA 0.085 4.436 4.350 0.000 0.000 0.260 147 T C 0.412 175.199 174.700 0.146 0.000 1.019 147 T CA -0.320 61.828 62.100 0.081 0.000 0.921 147 T CB -0.097 68.801 68.868 0.050 0.000 1.053 147 T HN 0.337 nan 8.240 nan 0.000 0.533 148 H N 0.359 119.461 119.070 0.054 0.000 2.791 148 H HA -0.112 4.444 4.556 0.000 0.000 0.302 148 H C -0.479 174.883 175.328 0.058 0.000 1.198 148 H CA 0.758 56.842 56.048 0.061 0.000 1.145 148 H CB -1.848 27.949 29.762 0.058 0.000 1.385 148 H HN 0.226 nan 8.280 nan 0.000 0.409 149 S N 0.665 116.434 115.700 0.115 0.000 2.461 149 S HA 0.201 4.671 4.470 0.000 0.000 0.322 149 S C 1.387 176.083 174.600 0.159 0.000 1.063 149 S CA -0.756 57.514 58.200 0.117 0.000 1.120 149 S CB 2.067 65.313 63.200 0.076 0.000 0.968 149 S HN 0.300 nan 8.310 nan 0.000 0.467 150 R N 1.936 122.516 120.500 0.134 0.000 2.096 150 R HA -0.044 4.296 4.340 0.000 0.000 0.235 150 R C -0.510 175.852 176.300 0.102 0.000 1.127 150 R CA 1.266 57.437 56.100 0.118 0.000 0.968 150 R CB 0.011 30.358 30.300 0.079 0.000 0.861 150 R HN 0.598 nan 8.270 nan 0.000 0.440 151 D N -0.675 119.781 120.400 0.094 0.000 2.505 151 D HA 0.288 4.928 4.640 0.000 0.000 0.249 151 D C -0.730 175.629 176.300 0.098 0.000 1.082 151 D CA -0.372 53.628 54.000 0.001 0.000 0.839 151 D CB 1.484 42.284 40.800 -0.001 0.000 1.317 151 D HN 0.063 nan 8.370 nan 0.000 0.497 152 Y N -0.788 119.521 120.300 0.015 0.000 2.670 152 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 152 Y C -1.482 174.425 175.900 0.012 0.000 1.185 152 Y CA -1.232 56.868 58.100 -0.001 0.000 1.053 152 Y CB 1.018 39.469 38.460 -0.015 0.000 1.298 152 Y HN 0.529 nan 8.280 nan 0.000 0.459 156 L N 4.728 125.952 121.223 0.002 0.000 2.272 156 L HA 0.593 4.933 4.340 0.000 0.000 0.289 156 L C -1.093 175.795 176.870 0.030 0.000 1.032 156 L CA -0.511 54.326 54.840 -0.004 0.000 0.810 156 L CB 1.195 43.200 42.059 -0.090 0.000 1.205 156 L HN 0.715 nan 8.230 nan 0.000 0.422 157 Y N 3.401 123.671 120.300 -0.051 0.000 2.338 157 Y HA 0.462 5.012 4.550 0.000 0.000 0.328 157 Y C 0.181 176.040 175.900 -0.069 0.000 0.965 157 Y CA -0.485 57.606 58.100 -0.014 0.000 1.208 157 Y CB 1.458 39.957 38.460 0.064 0.000 1.132 157 Y HN 0.695 nan 8.280 nan 0.000 0.469 158 T N -0.072 114.290 114.554 -0.321 0.000 2.858 158 T HA 0.220 4.570 4.350 0.000 0.000 0.285 158 T C 0.578 175.040 174.700 -0.396 0.000 1.052 158 T CA -0.296 61.594 62.100 -0.350 0.000 1.009 158 T CB 1.357 69.826 68.868 -0.665 0.000 1.241 158 T HN 0.534 nan 8.240 nan 0.000 0.542 159 D N 0.217 120.452 120.400 -0.276 0.000 2.144 159 D HA -0.077 4.563 4.640 0.000 0.000 0.200 159 D C 1.371 177.552 176.300 -0.198 0.000 0.978 159 D CA 1.134 55.022 54.000 -0.188 0.000 0.833 159 D CB -0.063 40.677 40.800 -0.101 0.000 0.961 159 D HN 0.625 nan 8.370 nan 0.000 0.470 160 K N -0.781 119.488 120.400 -0.220 0.000 2.348 160 K HA 0.278 4.598 4.320 0.000 0.000 0.194 160 K C 0.386 176.907 176.600 -0.131 0.000 1.052 160 K CA -0.131 56.025 56.287 -0.219 0.000 1.004 160 K CB 1.436 33.725 32.500 -0.351 0.000 0.873 160 K HN 0.126 nan 8.250 nan 0.000 0.523 161 L N 1.771 122.933 121.223 -0.102 0.000 2.439 161 L HA 0.366 4.707 4.340 0.000 0.000 0.270 161 L C -1.706 175.088 176.870 -0.127 0.000 0.972 161 L CA -0.501 54.329 54.840 -0.016 0.000 0.836 161 L CB 1.756 43.903 42.059 0.146 0.000 1.255 161 L HN -0.073 nan 8.230 nan 0.000 0.404 162 K N 4.028 124.360 120.400 -0.112 0.000 2.427 162 K HA 0.751 5.071 4.320 0.000 0.000 0.252 162 K C -1.579 174.973 176.600 -0.080 0.000 0.931 162 K CA -0.704 55.496 56.287 -0.144 0.000 0.793 162 K CB 3.187 35.561 32.500 -0.211 0.000 1.211 162 K HN 0.244 nan 8.250 nan 0.000 0.426 163 V N 3.767 123.624 119.914 -0.096 0.000 2.733 163 V HA 0.471 4.591 4.120 0.000 0.000 0.306 163 V C -0.958 175.005 176.094 -0.218 0.000 1.084 163 V CA -0.851 61.363 62.300 -0.143 0.000 0.905 163 V CB 2.089 33.808 31.823 -0.173 0.000 1.010 163 V HN 0.745 nan 8.190 nan 0.000 0.424 164 I N 2.823 123.242 120.570 -0.252 0.000 2.603 164 I HA 0.664 4.834 4.170 0.000 0.000 0.300 164 I C -1.010 174.927 176.117 -0.300 0.000 1.017 164 I CA -0.492 60.691 61.300 -0.196 0.000 1.098 164 I CB 2.085 40.008 38.000 -0.130 0.000 1.279 164 I HN 0.748 nan 8.210 nan 0.000 0.437 165 H N 4.681 123.716 119.070 -0.059 0.000 2.489 165 H HA 0.300 4.856 4.556 0.000 0.000 0.343 165 H C 0.720 176.039 175.328 -0.015 0.000 1.086 165 H CA -0.633 55.388 56.048 -0.045 0.000 1.198 165 H CB 2.078 31.813 29.762 -0.044 0.000 1.490 165 H HN 0.323 nan 8.280 nan 0.000 0.504 166 V N 1.717 121.691 119.914 0.099 0.000 2.343 166 V HA -0.143 3.977 4.120 0.000 0.000 0.247 166 V C 0.862 177.049 176.094 0.156 0.000 1.051 166 V CA 1.960 64.333 62.300 0.122 0.000 1.036 166 V CB -0.325 31.601 31.823 0.172 0.000 0.654 166 V HN 0.877 nan 8.190 nan 0.000 0.451 167 S N -1.201 114.605 115.700 0.177 0.000 2.618 167 S HA 0.717 5.188 4.470 0.000 0.000 0.277 167 S C -0.583 174.083 174.600 0.110 0.000 1.138 167 S CA -0.059 58.242 58.200 0.168 0.000 0.844 167 S CB 2.523 65.892 63.200 0.282 0.000 1.127 167 S HN 0.432 nan 8.310 nan 0.000 0.474 168 T N -1.909 112.694 114.554 0.082 0.000 2.883 168 T HA 0.672 5.022 4.350 0.000 0.000 0.296 168 T C 0.201 174.914 174.700 0.023 0.000 1.117 168 T CA -0.477 61.612 62.100 -0.017 0.000 1.006 168 T CB 0.946 69.696 68.868 -0.198 0.000 1.191 168 T HN 0.971 nan 8.240 nan 0.000 0.508 169 H N -0.501 118.572 119.070 0.004 0.000 5.124 169 H HA -0.211 4.346 4.556 0.000 0.000 0.068 169 H C 0.967 176.219 175.328 -0.126 0.000 0.548 169 H CA 1.869 57.799 56.048 -0.196 0.000 1.054 169 H CB -1.864 27.847 29.762 -0.084 0.000 0.498 169 H HN 0.980 nan 8.280 nan 0.000 0.739 170 I N 0.590 121.220 120.570 0.099 0.000 2.993 170 I HA 0.425 4.596 4.170 0.000 0.000 0.286 170 I C 1.231 177.380 176.117 0.054 0.000 1.215 170 I CA 0.170 61.522 61.300 0.086 0.000 1.393 170 I CB 0.535 38.609 38.000 0.124 0.000 1.371 170 I HN 0.330 nan 8.210 nan 0.000 0.602 171 A N 4.345 127.190 122.820 0.043 0.000 2.547 171 A HA 0.087 4.407 4.320 0.000 0.000 0.233 171 A C 0.981 178.601 177.584 0.062 0.000 1.067 171 A CA -0.296 51.757 52.037 0.026 0.000 0.763 171 A CB 0.143 19.153 19.000 0.017 0.000 1.007 171 A HN 0.863 nan 8.150 nan 0.000 0.506 172 L N 1.043 122.277 121.223 0.018 0.000 2.012 172 L HA -0.146 4.194 4.340 0.000 0.000 0.210 172 L C 2.632 179.557 176.870 0.092 0.000 1.073 172 L CA 2.342 57.199 54.840 0.029 0.000 0.748 172 L CB -0.803 41.204 42.059 -0.087 0.000 0.891 172 L HN 0.917 nan 8.230 nan 0.000 0.431 173 R N -0.763 119.754 120.500 0.029 0.000 2.091 173 R HA -0.247 4.093 4.340 0.000 0.000 0.238 173 R C 2.324 178.626 176.300 0.003 0.000 1.136 173 R CA 1.786 57.889 56.100 0.004 0.000 0.959 173 R CB -0.083 30.214 30.300 -0.006 0.000 0.856 173 R HN 0.142 nan 8.270 nan 0.000 0.437 174 K N -0.001 120.423 120.400 0.039 0.000 2.025 174 K HA -0.158 4.162 4.320 0.000 0.000 0.207 174 K C 1.756 178.387 176.600 0.053 0.000 1.049 174 K CA 1.575 57.887 56.287 0.041 0.000 0.933 174 K CB -0.579 31.958 32.500 0.062 0.000 0.714 174 K HN 0.192 nan 8.250 nan 0.000 0.438 175 F N 0.875 120.830 119.950 0.008 0.000 2.095 175 F HA -0.175 4.352 4.527 0.000 0.000 0.298 175 F C 1.556 177.372 175.800 0.026 0.000 1.104 175 F CA 1.565 59.584 58.000 0.032 0.000 1.232 175 F CB -0.516 38.515 39.000 0.051 0.000 0.987 175 F HN 0.015 nan 8.300 nan 0.000 0.475 176 L N 0.179 121.060 121.223 -0.570 0.000 1.994 176 L HA -0.235 4.105 4.340 0.000 0.000 0.208 176 L C 2.182 178.821 176.870 -0.384 0.000 1.071 176 L CA 1.833 56.299 54.840 -0.624 0.000 0.745 176 L CB -0.823 41.085 42.059 -0.252 0.000 0.892 176 L HN 0.099 nan 8.230 nan 0.000 0.431 177 D N -1.000 119.274 120.400 -0.209 0.000 2.263 177 D HA -0.130 4.510 4.640 0.000 0.000 0.208 177 D C 1.801 178.032 176.300 -0.114 0.000 0.971 177 D CA 1.632 55.555 54.000 -0.127 0.000 0.867 177 D CB -0.065 40.692 40.800 -0.071 0.000 0.929 177 D HN 0.411 nan 8.370 nan 0.000 0.492 178 T N -2.019 112.456 114.554 -0.131 0.000 3.129 178 T HA 0.211 4.561 4.350 0.000 0.000 0.267 178 T C 0.482 175.128 174.700 -0.090 0.000 1.018 178 T CA -0.613 61.442 62.100 -0.075 0.000 0.903 178 T CB -0.100 68.758 68.868 -0.017 0.000 1.067 178 T HN -0.096 nan 8.240 nan 0.000 0.549 179 L N 3.517 124.626 121.223 -0.190 0.000 2.380 179 L HA 0.643 4.983 4.340 0.000 0.000 0.273 179 L C -0.094 176.728 176.870 -0.079 0.000 1.138 179 L CA 0.182 54.929 54.840 -0.156 0.000 0.832 179 L CB 0.915 42.776 42.059 -0.330 0.000 1.124 179 L HN 0.461 nan 8.230 nan 0.000 0.454 180 S N 1.344 117.027 115.700 -0.028 0.000 2.579 180 S HA 0.398 4.868 4.470 0.000 0.000 0.272 180 S C 0.601 175.201 174.600 -0.000 0.000 1.141 180 S CA -0.126 58.063 58.200 -0.017 0.000 0.843 180 S CB 1.312 64.503 63.200 -0.014 0.000 1.122 180 S HN 0.600 nan 8.310 nan 0.000 0.468 181 T N 1.765 116.318 114.554 -0.001 0.000 2.684 181 T HA -0.079 4.271 4.350 0.000 0.000 0.267 181 T C 2.183 176.887 174.700 0.005 0.000 1.036 181 T CA 2.123 64.226 62.100 0.004 0.000 1.148 181 T CB -0.934 67.935 68.868 0.000 0.000 0.863 181 T HN 0.910 nan 8.240 nan 0.000 0.436 182 A N 1.621 124.443 122.820 0.003 0.000 1.908 182 A HA -0.162 4.158 4.320 0.000 0.000 0.218 182 A C 2.233 179.820 177.584 0.005 0.000 1.181 182 A CA 2.191 54.230 52.037 0.003 0.000 0.627 182 A CB -0.525 18.476 19.000 0.002 0.000 0.818 182 A HN 0.375 nan 8.150 nan 0.000 0.445 183 R N -0.194 120.310 120.500 0.006 0.000 2.090 183 R HA -0.028 4.312 4.340 0.000 0.000 0.228 183 R C 1.761 178.071 176.300 0.017 0.000 1.110 183 R CA 1.919 58.024 56.100 0.009 0.000 0.973 183 R CB -1.058 29.250 30.300 0.014 0.000 0.869 183 R HN 0.242 nan 8.270 nan 0.000 0.440 184 V N 1.225 121.154 119.914 0.025 0.000 2.287 184 V HA -0.247 3.874 4.120 0.000 0.000 0.248 184 V C 2.087 178.188 176.094 0.011 0.000 1.053 184 V CA 2.335 64.650 62.300 0.025 0.000 1.027 184 V CB -0.591 31.250 31.823 0.029 0.000 0.646 184 V HN 0.423 nan 8.190 nan 0.000 0.447 185 E N 0.009 120.214 120.200 0.009 0.000 2.070 185 E HA -0.228 4.122 4.350 0.000 0.000 0.197 185 E C 2.309 178.914 176.600 0.008 0.000 1.004 185 E CA 1.985 58.389 56.400 0.006 0.000 0.805 185 E CB -0.348 29.355 29.700 0.006 0.000 0.744 185 E HN 0.603 nan 8.360 nan 0.000 0.451 186 T N 0.510 115.068 114.554 0.007 0.000 2.746 186 T HA -0.126 4.224 4.350 0.000 0.000 0.267 186 T C 2.035 176.740 174.700 0.008 0.000 1.039 186 T CA 1.155 63.259 62.100 0.007 0.000 1.142 186 T CB -0.133 68.734 68.868 -0.001 0.000 0.866 186 T HN -0.014 nan 8.240 nan 0.000 0.444 187 V N 1.057 120.974 119.914 0.005 0.000 2.548 187 V HA -0.037 4.083 4.120 0.000 0.000 0.249 187 V C 2.325 178.422 176.094 0.004 0.000 1.055 187 V CA 1.022 63.324 62.300 0.003 0.000 1.065 187 V CB -0.583 31.241 31.823 0.002 0.000 0.681 187 V HN 0.475 nan 8.190 nan 0.000 0.462 188 I N 1.044 121.616 120.570 0.002 0.000 2.163 188 I HA -0.198 3.972 4.170 0.000 0.000 0.243 188 I C 2.582 178.710 176.117 0.019 0.000 1.085 188 I CA 1.880 63.181 61.300 0.003 0.000 1.347 188 I CB -0.861 37.138 38.000 -0.002 0.000 1.044 188 I HN 0.407 nan 8.210 nan 0.000 0.408 189 G N 0.912 109.726 108.800 0.023 0.000 2.408 189 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 189 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 189 G C 1.695 176.626 174.900 0.052 0.000 1.150 189 G CA 0.510 45.631 45.100 0.034 0.000 0.776 189 G HN 0.317 nan 8.290 nan 0.000 0.542 190 I N 1.361 121.961 120.570 0.050 0.000 2.226 190 I HA -0.179 3.991 4.170 0.000 0.000 0.245 190 I C 3.299 179.485 176.117 0.115 0.000 1.100 190 I CA 0.963 62.307 61.300 0.074 0.000 1.374 190 I CB -0.242 37.787 38.000 0.049 0.000 1.057 190 I HN 0.244 nan 8.210 nan 0.000 0.413 191 A N 0.583 123.452 122.820 0.082 0.000 1.858 191 A HA -0.319 4.001 4.320 0.000 0.000 0.216 191 A C 1.993 179.667 177.584 0.151 0.000 1.190 191 A CA 2.413 54.516 52.037 0.111 0.000 0.617 191 A CB -0.887 18.134 19.000 0.034 0.000 0.827 191 A HN 0.449 nan 8.150 nan 0.000 0.443 192 D N -1.100 119.355 120.400 0.091 0.000 2.106 192 D HA -0.147 4.493 4.640 0.000 0.000 0.191 192 D C 1.987 178.346 176.300 0.097 0.000 0.997 192 D CA 2.263 56.310 54.000 0.078 0.000 0.834 192 D CB -0.246 40.587 40.800 0.055 0.000 0.956 192 D HN 0.364 nan 8.370 nan 0.000 0.448 193 T N -0.642 113.975 114.554 0.104 0.000 2.684 193 T HA -0.164 4.186 4.350 0.000 0.000 0.267 193 T C 1.631 176.404 174.700 0.122 0.000 1.036 193 T CA 1.201 63.361 62.100 0.099 0.000 1.148 193 T CB -0.643 68.280 68.868 0.092 0.000 0.863 193 T HN 0.247 nan 8.240 nan 0.000 0.436 194 F N 1.527 121.505 119.950 0.047 0.000 2.126 194 F HA -0.042 4.485 4.527 0.000 0.000 0.299 194 F C 1.901 177.763 175.800 0.103 0.000 1.096 194 F CA 1.148 59.185 58.000 0.063 0.000 1.255 194 F CB -0.427 38.610 39.000 0.060 0.000 0.997 194 F HN 0.064 nan 8.300 nan 0.000 0.479 195 L N 0.005 121.276 121.223 0.080 0.000 2.056 195 L HA -0.195 4.145 4.340 0.000 0.000 0.207 195 L C 2.431 179.361 176.870 0.101 0.000 1.078 195 L CA 1.481 56.364 54.840 0.073 0.000 0.749 195 L CB -0.628 41.468 42.059 0.062 0.000 0.901 195 L HN 0.069 nan 8.230 nan 0.000 0.433 196 K N -0.117 120.320 120.400 0.062 0.000 2.097 196 K HA -0.233 4.088 4.320 0.000 0.000 0.206 196 K C 2.140 178.725 176.600 -0.025 0.000 1.049 196 K CA 1.318 57.631 56.287 0.042 0.000 0.933 196 K CB -0.204 32.319 32.500 0.038 0.000 0.717 196 K HN 0.039 nan 8.250 nan 0.000 0.442 197 R N 1.409 121.859 120.500 -0.083 0.000 2.127 197 R HA -0.118 4.222 4.340 0.000 0.000 0.238 197 R C 1.560 177.748 176.300 -0.186 0.000 1.134 197 R CA 1.627 57.648 56.100 -0.131 0.000 0.975 197 R CB -0.241 29.972 30.300 -0.145 0.000 0.865 197 R HN 0.211 nan 8.270 nan 0.000 0.447 198 V N -3.516 116.255 119.914 -0.239 0.000 3.542 198 V HA 0.522 4.642 4.120 0.000 0.000 0.296 198 V C 0.978 176.995 176.094 -0.130 0.000 1.364 198 V CA 0.276 62.460 62.300 -0.193 0.000 1.118 198 V CB 0.147 31.825 31.823 -0.242 0.000 0.972 198 V HN 0.387 nan 8.190 nan 0.000 0.430 199 G N -0.444 108.290 108.800 -0.109 0.000 2.175 199 G HA2 -0.217 3.743 3.960 0.000 0.000 0.182 199 G HA3 -0.217 3.743 3.960 0.000 0.000 0.182 199 G C -0.370 174.398 174.900 -0.220 0.000 1.003 199 G CA -0.145 44.851 45.100 -0.174 0.000 0.666 199 G HN 0.548 nan 8.290 nan 0.000 0.506 200 Y N 0.410 120.688 120.300 -0.037 0.000 2.535 200 Y HA 0.468 5.018 4.550 0.000 0.000 0.349 200 Y C 1.528 177.421 175.900 -0.012 0.000 0.992 200 Y CA 0.155 58.245 58.100 -0.017 0.000 1.248 200 Y CB 1.585 40.044 38.460 -0.003 0.000 1.124 200 Y HN 0.004 nan 8.280 nan 0.000 0.520 201 V N 3.428 123.398 119.914 0.093 0.000 2.407 201 V HA -0.169 3.951 4.120 0.000 0.000 0.248 201 V C 0.849 176.989 176.094 0.075 0.000 1.055 201 V CA 1.806 64.141 62.300 0.060 0.000 1.049 201 V CB -0.039 31.800 31.823 0.026 0.000 0.662 201 V HN 0.664 nan 8.190 nan 0.000 0.455 202 K N 0.876 121.334 120.400 0.096 0.000 2.579 202 K HA 0.358 4.678 4.320 0.000 0.000 0.225 202 K C -2.755 173.907 176.600 0.103 0.000 0.992 202 K CA -1.929 54.409 56.287 0.085 0.000 1.018 202 K CB 1.490 34.030 32.500 0.066 0.000 1.249 202 K HN 0.228 nan 8.250 nan 0.000 0.489 203 P HA 0.034 nan 4.420 nan 0.000 0.268 203 P C -1.151 176.174 177.300 0.042 0.000 1.204 203 P CA -0.155 62.967 63.100 0.036 0.000 0.768 203 P CB 0.584 32.292 31.700 0.015 0.000 0.842 204 R N 3.657 124.169 120.500 0.019 0.000 2.265 204 R HA 0.531 4.871 4.340 0.000 0.000 0.328 204 R C -0.894 175.451 176.300 0.074 0.000 0.969 204 R CA -0.451 55.704 56.100 0.091 0.000 0.832 204 R CB 0.121 30.470 30.300 0.083 0.000 1.139 204 R HN 0.446 nan 8.270 nan 0.000 0.457 205 I N 3.516 124.148 120.570 0.104 0.000 2.465 205 I HA 0.463 4.633 4.170 0.000 0.000 0.291 205 I C -0.293 175.770 176.117 -0.091 0.000 1.014 205 I CA -0.842 60.452 61.300 -0.010 0.000 1.093 205 I CB 2.148 40.138 38.000 -0.016 0.000 1.267 205 I HN 0.669 nan 8.210 nan 0.000 0.431 206 A N 5.956 128.557 122.820 -0.366 0.000 2.324 206 A HA 0.829 5.149 4.320 0.000 0.000 0.330 206 A C -0.797 176.560 177.584 -0.379 0.000 1.165 206 A CA -0.534 51.136 52.037 -0.612 0.000 0.813 206 A CB 1.376 19.556 19.000 -1.367 0.000 1.197 206 A HN 0.443 nan 8.150 nan 0.000 0.484 207 V N 1.988 121.732 119.914 -0.282 0.000 2.409 207 V HA 0.570 4.690 4.120 0.000 0.000 0.291 207 V C 0.673 176.640 176.094 -0.211 0.000 1.020 207 V CA -0.462 61.719 62.300 -0.198 0.000 0.848 207 V CB 1.163 32.925 31.823 -0.102 0.000 0.990 207 V HN 1.178 nan 8.190 nan 0.000 0.430 208 A N 4.039 126.719 122.820 -0.233 0.000 2.440 208 A HA 0.656 4.976 4.320 0.000 0.000 0.251 208 A C 0.947 178.496 177.584 -0.058 0.000 1.089 208 A CA 0.435 52.355 52.037 -0.194 0.000 0.779 208 A CB 0.294 19.163 19.000 -0.220 0.000 1.022 208 A HN 1.099 nan 8.150 nan 0.000 0.492 209 G N 0.158 108.947 108.800 -0.017 0.000 2.684 209 G HA2 0.355 4.315 3.960 0.000 0.000 0.255 209 G HA3 0.355 4.315 3.960 0.000 0.000 0.255 209 G C 0.777 175.747 174.900 0.116 0.000 1.219 209 G CA 0.142 45.274 45.100 0.053 0.000 0.901 209 G HN 0.691 nan 8.290 nan 0.000 0.548 210 V N 0.485 120.502 119.914 0.172 0.000 2.492 210 V HA 0.046 4.166 4.120 0.000 0.000 0.241 210 V C 0.973 177.210 176.094 0.238 0.000 1.041 210 V CA 0.704 63.173 62.300 0.282 0.000 1.057 210 V CB -0.359 31.635 31.823 0.285 0.000 0.711 210 V HN 0.522 nan 8.190 nan 0.000 0.468 211 N N 1.162 119.961 118.700 0.164 0.000 2.492 211 N HA 0.324 5.064 4.740 0.000 0.000 0.289 211 N C -2.747 172.814 175.510 0.085 0.000 1.133 211 N CA -1.549 51.579 53.050 0.131 0.000 0.961 211 N CB 0.780 39.358 38.487 0.151 0.000 1.186 211 N HN 0.123 nan 8.380 nan 0.000 0.493 212 P HA -0.031 nan 4.420 nan 0.000 0.265 212 P C -0.429 176.771 177.300 -0.167 0.000 1.193 212 P CA 0.578 63.562 63.100 -0.193 0.000 0.765 212 P CB -0.006 31.492 31.700 -0.336 0.000 0.823 213 H N 1.174 120.311 119.070 0.112 0.000 2.655 213 H HA -0.218 4.338 4.556 0.000 0.000 0.313 213 H C 0.643 176.034 175.328 0.106 0.000 1.141 213 H CA 0.656 56.771 56.048 0.112 0.000 1.138 213 H CB -2.478 27.369 29.762 0.142 0.000 1.446 213 H HN 0.774 nan 8.280 nan 0.000 0.415 214 A N -0.902 122.007 122.820 0.149 0.000 2.208 214 A HA 0.037 4.357 4.320 0.000 0.000 0.277 214 A C 1.504 179.168 177.584 0.133 0.000 1.377 214 A CA 2.022 54.129 52.037 0.116 0.000 0.758 214 A CB -1.463 17.584 19.000 0.079 0.000 1.122 214 A HN 2.288 nan 8.150 nan 0.000 0.350 220 F N 3.420 123.405 119.950 0.058 0.000 2.453 220 F HA 0.828 5.355 4.527 0.000 0.000 0.358 220 F C 0.921 176.747 175.800 0.044 0.000 1.129 220 F CA -0.474 57.557 58.000 0.053 0.000 1.200 220 F CB 1.105 40.146 39.000 0.068 0.000 1.431 220 F HN 0.275 nan 8.300 nan 0.000 0.503 221 G N 2.053 110.950 108.800 0.162 0.000 2.629 221 G HA2 -0.038 3.922 3.960 0.000 0.000 0.686 221 G HA3 -0.038 3.922 3.960 0.000 0.000 0.686 221 G C -0.279 174.662 174.900 0.067 0.000 1.232 221 G CA -0.365 44.800 45.100 0.107 0.000 0.803 221 G HN 0.540 nan 8.290 nan 0.000 0.638 222 D N -0.609 119.819 120.400 0.046 0.000 2.398 222 D HA 0.148 4.788 4.640 0.000 0.000 0.210 222 D C 1.411 177.727 176.300 0.027 0.000 1.094 222 D CA 0.662 54.678 54.000 0.028 0.000 0.839 222 D CB 0.164 40.972 40.800 0.014 0.000 0.963 222 D HN 0.501 nan 8.370 nan 0.000 0.506 223 E N 0.888 121.110 120.200 0.036 0.000 2.118 223 E HA -0.174 4.176 4.350 0.000 0.000 0.195 223 E C 1.534 178.158 176.600 0.039 0.000 0.992 223 E CA 1.295 57.716 56.400 0.035 0.000 0.804 223 E CB -0.012 29.719 29.700 0.051 0.000 0.741 223 E HN 0.290 nan 8.360 nan 0.000 0.458 224 E N -0.594 119.634 120.200 0.047 0.000 2.051 224 E HA -0.143 4.207 4.350 0.000 0.000 0.192 224 E C 2.183 178.797 176.600 0.023 0.000 0.991 224 E CA 1.983 58.407 56.400 0.040 0.000 0.799 224 E CB -0.386 29.343 29.700 0.049 0.000 0.748 224 E HN 0.448 nan 8.360 nan 0.000 0.449 225 T N -1.765 112.799 114.554 0.018 0.000 3.014 225 T HA 0.086 4.436 4.350 0.000 0.000 0.263 225 T C 1.929 176.631 174.700 0.004 0.000 1.078 225 T CA 0.550 62.655 62.100 0.008 0.000 1.135 225 T CB 0.088 68.958 68.868 0.003 0.000 0.895 225 T HN -0.053 nan 8.240 nan 0.000 0.480 226 R N -0.048 120.456 120.500 0.006 0.000 2.156 226 R HA 0.403 4.743 4.340 0.000 0.000 0.207 226 R C 1.834 178.135 176.300 0.002 0.000 1.040 226 R CA 0.573 56.674 56.100 0.002 0.000 1.013 226 R CB 0.086 30.386 30.300 0.000 0.000 0.931 226 R HN 0.404 nan 8.270 nan 0.000 0.465 227 I N -1.150 119.424 120.570 0.007 0.000 3.812 227 I HA -0.057 4.113 4.170 0.000 0.000 0.292 227 I C 1.137 177.261 176.117 0.012 0.000 1.206 227 I CA 0.078 61.382 61.300 0.007 0.000 1.370 227 I CB 0.273 38.277 38.000 0.007 0.000 1.328 227 I HN 0.025 nan 8.210 nan 0.000 0.453 228 L N 0.365 121.598 121.223 0.017 0.000 2.102 228 L HA 0.007 4.347 4.340 0.000 0.000 0.202 228 L C 2.481 179.353 176.870 0.003 0.000 1.076 228 L CA 1.985 56.835 54.840 0.016 0.000 0.761 228 L CB -0.997 41.077 42.059 0.026 0.000 0.921 228 L HN 0.121 nan 8.230 nan 0.000 0.444 229 T N 0.306 114.861 114.554 0.002 0.000 2.708 229 T HA -0.106 4.245 4.350 0.000 0.000 0.266 229 T C -0.476 174.219 174.700 -0.009 0.000 1.037 229 T CA 1.641 63.737 62.100 -0.006 0.000 1.146 229 T CB -0.995 67.870 68.868 -0.005 0.000 0.865 229 T HN 0.195 nan 8.240 nan 0.000 0.435 230 P HA -0.022 nan 4.420 nan 0.000 0.215 230 P C 1.467 178.763 177.300 -0.007 0.000 1.153 230 P CA 1.257 64.353 63.100 -0.007 0.000 0.853 230 P CB -0.206 31.492 31.700 -0.004 0.000 0.788 231 A N -1.062 121.755 122.820 -0.004 0.000 1.972 231 A HA -0.162 4.158 4.320 0.000 0.000 0.219 231 A C 2.181 179.759 177.584 -0.009 0.000 1.169 231 A CA 1.412 53.447 52.037 -0.004 0.000 0.635 231 A CB -1.520 17.481 19.000 0.001 0.000 0.810 231 A HN 0.138 nan 8.150 nan 0.000 0.446 232 I N -0.975 119.587 120.570 -0.015 0.000 2.333 232 I HA -0.149 4.021 4.170 0.000 0.000 0.246 232 I C 2.511 178.610 176.117 -0.029 0.000 1.106 232 I CA 1.445 62.731 61.300 -0.025 0.000 1.411 232 I CB -0.528 37.453 38.000 -0.032 0.000 1.082 232 I HN 0.212 nan 8.210 nan 0.000 0.420 233 T N -0.060 114.478 114.554 -0.026 0.000 2.699 233 T HA -0.281 4.069 4.350 0.000 0.000 0.268 233 T C 1.532 176.220 174.700 -0.020 0.000 1.036 233 T CA 2.148 64.232 62.100 -0.026 0.000 1.147 233 T CB -0.427 68.428 68.868 -0.021 0.000 0.862 233 T HN 0.414 nan 8.240 nan 0.000 0.446 234 D N 0.892 121.283 120.400 -0.014 0.000 2.144 234 D HA -0.024 4.616 4.640 0.000 0.000 0.199 234 D C 2.210 178.505 176.300 -0.008 0.000 0.984 234 D CA 1.100 55.094 54.000 -0.009 0.000 0.834 234 D CB -0.258 40.539 40.800 -0.005 0.000 0.955 234 D HN 0.355 nan 8.370 nan 0.000 0.465 235 A N 0.324 123.138 122.820 -0.010 0.000 1.902 235 A HA -0.146 4.174 4.320 0.000 0.000 0.217 235 A C 2.265 179.843 177.584 -0.010 0.000 1.181 235 A CA 1.196 53.229 52.037 -0.007 0.000 0.623 235 A CB -0.479 18.517 19.000 -0.007 0.000 0.818 235 A HN 0.182 nan 8.150 nan 0.000 0.443 236 R N -0.624 119.863 120.500 -0.022 0.000 2.096 236 R HA -0.064 4.276 4.340 0.000 0.000 0.235 236 R C 2.276 178.564 176.300 -0.020 0.000 1.127 236 R CA 1.145 57.227 56.100 -0.030 0.000 0.968 236 R CB -0.428 29.841 30.300 -0.050 0.000 0.861 236 R HN 0.494 nan 8.270 nan 0.000 0.440 237 A N 1.141 123.951 122.820 -0.016 0.000 2.216 237 A HA -0.098 4.223 4.320 0.000 0.000 0.214 237 A C 1.401 178.982 177.584 -0.005 0.000 1.160 237 A CA 0.998 53.028 52.037 -0.011 0.000 0.725 237 A CB -0.047 18.947 19.000 -0.010 0.000 0.784 237 A HN 0.198 nan 8.150 nan 0.000 0.472 238 K N -0.602 119.797 120.400 -0.003 0.000 2.387 238 K HA 0.371 4.691 4.320 0.000 0.000 0.198 238 K C 0.764 177.367 176.600 0.005 0.000 1.022 238 K CA 0.346 56.635 56.287 0.003 0.000 1.128 238 K CB 0.154 32.658 32.500 0.006 0.000 0.853 238 K HN 0.569 nan 8.250 nan 0.000 0.523 242 V N 2.538 122.481 119.914 0.048 0.000 2.604 242 V HA 0.784 4.905 4.120 0.000 0.000 0.305 242 V C -1.559 174.533 176.094 -0.005 0.000 1.043 242 V CA -0.253 62.094 62.300 0.078 0.000 0.888 242 V CB 1.334 33.168 31.823 0.018 0.000 0.995 242 V HN 0.257 nan 8.190 nan 0.000 0.429 243 Y N 4.416 124.670 120.300 -0.077 0.000 2.446 243 Y HA 0.976 5.526 4.550 0.000 0.000 0.338 243 Y C 0.790 176.601 175.900 -0.148 0.000 1.055 243 Y CA 0.423 58.474 58.100 -0.082 0.000 1.101 243 Y CB 2.263 40.684 38.460 -0.065 0.000 1.221 243 Y HN 1.281 nan 8.280 nan 0.000 0.460 244 G N 1.979 110.798 108.800 0.033 0.000 2.359 244 G HA2 0.165 4.126 3.960 0.000 0.000 0.303 244 G HA3 0.165 4.126 3.960 0.000 0.000 0.303 244 G C -3.293 171.599 174.900 -0.014 0.000 1.293 244 G CA -1.358 43.731 45.100 -0.017 0.000 0.964 244 G HN 0.390 nan 8.290 nan 0.000 0.531 245 P HA 0.553 nan 4.420 nan 0.000 0.279 245 P C -0.275 177.013 177.300 -0.019 0.000 1.239 245 P CA -0.306 62.782 63.100 -0.021 0.000 0.789 245 P CB 1.028 32.730 31.700 0.004 0.000 0.933 246 C N 3.768 123.029 119.300 -0.064 0.000 2.376 246 C HA 0.426 4.886 4.460 0.000 0.000 0.335 246 C C -2.263 172.706 174.990 -0.036 0.000 1.229 246 C CA -1.744 57.240 59.018 -0.057 0.000 1.867 246 C CB 0.751 28.404 27.740 -0.145 0.000 2.319 246 C HN 0.484 nan 8.230 nan 0.000 0.515 247 P HA 0.067 nan 4.420 nan 0.000 0.258 247 P C -2.012 175.295 177.300 0.010 0.000 1.172 247 P CA -0.284 62.849 63.100 0.054 0.000 0.762 247 P CB 0.036 31.804 31.700 0.113 0.000 0.764 248 P HA -0.194 nan 4.420 nan 0.000 0.217 248 P C 0.886 178.267 177.300 0.135 0.000 1.148 248 P CA 1.497 64.638 63.100 0.067 0.000 0.828 248 P CB -0.149 31.613 31.700 0.103 0.000 0.783 249 D N -1.702 118.752 120.400 0.091 0.000 2.349 249 D HA -0.043 4.597 4.640 0.000 0.000 0.224 249 D C 1.042 177.403 176.300 0.100 0.000 1.029 249 D CA 1.086 55.146 54.000 0.101 0.000 0.879 249 D CB -0.794 40.044 40.800 0.064 0.000 0.906 249 D HN 0.239 nan 8.370 nan 0.000 0.528 250 T N -4.220 110.383 114.554 0.081 0.000 2.980 250 T HA 0.076 4.426 4.350 0.000 0.000 0.252 250 T C 1.696 176.422 174.700 0.043 0.000 0.962 250 T CA 0.434 62.577 62.100 0.071 0.000 0.932 250 T CB -0.385 68.523 68.868 0.068 0.000 1.188 250 T HN -0.047 nan 8.240 nan 0.000 0.500 251 V N 1.092 120.969 119.914 -0.062 0.000 2.332 251 V HA -0.055 4.065 4.120 0.000 0.000 0.248 251 V C 2.076 178.020 176.094 -0.250 0.000 1.055 251 V CA 1.946 64.112 62.300 -0.224 0.000 1.038 251 V CB -0.848 30.683 31.823 -0.486 0.000 0.651 251 V HN 0.521 nan 8.190 nan 0.000 0.450 252 F N -0.704 119.246 119.950 0.000 0.000 2.186 252 F HA -0.064 4.463 4.527 0.000 0.000 0.299 252 F C 2.033 177.874 175.800 0.068 0.000 1.090 252 F CA 1.597 59.602 58.000 0.008 0.000 1.307 252 F CB -0.888 38.088 39.000 -0.040 0.000 1.019 252 F HN 0.214 nan 8.300 nan 0.000 0.489 253 L N 0.529 121.883 121.223 0.218 0.000 2.012 253 L HA -0.239 4.101 4.340 0.000 0.000 0.210 253 L C 2.181 179.162 176.870 0.184 0.000 1.073 253 L CA 1.940 56.886 54.840 0.177 0.000 0.748 253 L CB -1.084 41.044 42.059 0.116 0.000 0.891 253 L HN 0.198 nan 8.230 nan 0.000 0.431 254 Q N -0.714 119.164 119.800 0.130 0.000 2.119 254 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 254 Q C 2.250 178.292 176.000 0.069 0.000 0.972 254 Q CA 1.439 57.290 55.803 0.079 0.000 0.847 254 Q CB -0.373 28.432 28.738 0.112 0.000 0.903 254 Q HN 0.695 nan 8.270 nan 0.000 0.433 255 A N 0.581 123.510 122.820 0.182 0.000 1.858 255 A HA -0.244 4.076 4.320 0.000 0.000 0.216 255 A C 1.928 179.564 177.584 0.087 0.000 1.190 255 A CA 1.462 53.588 52.037 0.148 0.000 0.617 255 A CB -1.049 18.023 19.000 0.121 0.000 0.827 255 A HN 0.503 nan 8.150 nan 0.000 0.443 256 Y N 1.029 121.351 120.300 0.037 0.000 2.193 256 Y HA -0.252 4.298 4.550 0.000 0.000 0.285 256 Y C 2.105 178.003 175.900 -0.003 0.000 1.166 256 Y CA 2.382 60.497 58.100 0.026 0.000 1.181 256 Y CB -0.257 38.241 38.460 0.063 0.000 0.976 256 Y HN 0.500 nan 8.280 nan 0.000 0.520 257 E N -1.175 119.016 120.200 -0.015 0.000 2.427 257 E HA 0.079 4.429 4.350 0.000 0.000 0.196 257 E C 1.504 178.008 176.600 -0.160 0.000 1.028 257 E CA 0.646 56.985 56.400 -0.101 0.000 0.864 257 E CB -0.109 29.584 29.700 -0.012 0.000 0.813 257 E HN 0.652 nan 8.360 nan 0.000 0.514 258 G N 0.740 109.441 108.800 -0.164 0.000 2.192 258 G HA2 -0.267 3.694 3.960 0.000 0.000 0.193 258 G HA3 -0.267 3.694 3.960 0.000 0.000 0.193 258 G C 0.777 175.540 174.900 -0.228 0.000 0.999 258 G CA 0.094 45.093 45.100 -0.169 0.000 0.659 258 G HN 0.214 nan 8.290 nan 0.000 0.503 259 Q N -1.085 118.507 119.800 -0.347 0.000 2.230 259 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 259 Q C 0.090 175.531 176.000 -0.931 0.000 0.963 259 Q CA 0.999 56.389 55.803 -0.688 0.000 0.866 259 Q CB 0.184 28.348 28.738 -0.957 0.000 0.931 259 Q HN 0.667 nan 8.270 nan 0.000 0.452 260 Y N -0.255 119.927 120.300 -0.198 0.000 2.545 260 Y HA 0.249 4.799 4.550 0.000 0.000 0.348 260 Y C -0.151 175.631 175.900 -0.195 0.000 1.002 260 Y CA -1.634 56.335 58.100 -0.218 0.000 1.039 260 Y CB 1.167 39.485 38.460 -0.237 0.000 1.271 260 Y HN -0.152 nan 8.280 nan 0.000 0.467 264 V N 4.396 124.185 119.914 -0.207 0.000 2.370 264 V HA 0.602 4.722 4.120 0.000 0.000 0.257 264 V C 1.028 177.026 176.094 -0.159 0.000 1.064 264 V CA 0.644 62.849 62.300 -0.159 0.000 0.975 264 V CB 0.856 32.614 31.823 -0.108 0.000 1.067 264 V HN 1.105 nan 8.190 nan 0.000 0.485 268 H N 0.912 120.006 119.070 0.041 0.000 2.255 268 H HA -0.182 4.374 4.556 0.000 0.000 0.290 268 H C 0.599 175.978 175.328 0.084 0.000 1.087 268 H CA 3.065 59.102 56.048 -0.018 0.000 1.213 268 H CB 0.027 29.666 29.762 -0.204 0.000 1.349 268 H HN 0.884 nan 8.280 nan 0.000 0.487 269 D N 0.407 120.973 120.400 0.277 0.000 2.178 269 D HA -0.128 4.512 4.640 0.000 0.000 0.202 269 D C 2.321 178.588 176.300 -0.055 0.000 0.974 269 D CA 0.516 54.621 54.000 0.174 0.000 0.841 269 D CB -0.407 40.535 40.800 0.236 0.000 0.953 269 D HN 0.520 nan 8.370 nan 0.000 0.478 270 Q N 0.029 119.646 119.800 -0.305 0.000 2.133 270 Q HA -0.152 4.188 4.340 0.000 0.000 0.208 270 Q C 1.983 177.586 176.000 -0.663 0.000 0.991 270 Q CA 1.846 57.326 55.803 -0.538 0.000 0.867 270 Q CB -0.169 28.021 28.738 -0.914 0.000 0.911 270 Q HN 0.326 nan 8.270 nan 0.000 0.417 271 G N -2.100 106.445 108.800 -0.426 0.000 2.545 271 G HA2 -0.127 3.833 3.960 0.000 0.000 0.212 271 G HA3 -0.127 3.833 3.960 0.000 0.000 0.212 271 G C 0.667 175.337 174.900 -0.383 0.000 1.144 271 G CA 0.245 45.049 45.100 -0.494 0.000 0.813 271 G HN 0.342 nan 8.290 nan 0.000 0.531 272 H N 0.006 118.914 119.070 -0.269 0.000 2.448 272 H HA 0.252 4.808 4.556 0.000 0.000 0.292 272 H C 2.453 177.681 175.328 -0.167 0.000 1.035 272 H CA 0.482 56.396 56.048 -0.224 0.000 1.349 272 H CB 0.143 29.721 29.762 -0.307 0.000 1.425 272 H HN 0.259 nan 8.280 nan 0.000 0.539 273 I N 1.169 121.692 120.570 -0.078 0.000 2.142 273 I HA -0.182 3.988 4.170 0.000 0.000 0.240 273 I C -0.450 175.582 176.117 -0.142 0.000 1.078 273 I CA 0.981 62.228 61.300 -0.088 0.000 1.343 273 I CB -0.985 36.963 38.000 -0.087 0.000 1.046 273 I HN 0.274 nan 8.210 nan 0.000 0.405 274 P HA -0.164 nan 4.420 nan 0.000 0.215 274 P C 2.009 179.235 177.300 -0.124 0.000 1.157 274 P CA 1.608 64.575 63.100 -0.223 0.000 0.863 274 P CB -0.019 31.449 31.700 -0.387 0.000 0.787 275 L N -0.334 120.820 121.223 -0.114 0.000 2.046 275 L HA -0.135 4.206 4.340 0.000 0.000 0.208 275 L C 2.698 179.593 176.870 0.040 0.000 1.077 275 L CA 1.815 56.678 54.840 0.039 0.000 0.747 275 L CB -0.716 41.326 42.059 -0.029 0.000 0.896 275 L HN -0.104 nan 8.230 nan 0.000 0.432 276 K N -0.853 119.528 120.400 -0.031 0.000 2.155 276 K HA -0.121 4.199 4.320 0.000 0.000 0.203 276 K C 1.971 178.500 176.600 -0.120 0.000 1.052 276 K CA 0.718 56.974 56.287 -0.050 0.000 0.948 276 K CB -0.190 32.304 32.500 -0.009 0.000 0.728 276 K HN 0.101 nan 8.250 nan 0.000 0.448 277 L N 1.435 122.587 121.223 -0.119 0.000 2.093 277 L HA -0.093 4.247 4.340 0.000 0.000 0.208 277 L C 1.764 178.508 176.870 -0.211 0.000 1.085 277 L CA 1.535 56.291 54.840 -0.140 0.000 0.755 277 L CB -0.364 41.624 42.059 -0.118 0.000 0.904 277 L HN 0.085 nan 8.230 nan 0.000 0.435 278 L N -0.492 120.570 121.223 -0.268 0.000 2.478 278 L HA 0.210 4.550 4.340 0.000 0.000 0.223 278 L C 1.136 177.515 176.870 -0.818 0.000 1.140 278 L CA 0.553 55.135 54.840 -0.429 0.000 0.842 278 L CB -0.718 41.203 42.059 -0.231 0.000 0.953 278 L HN 0.473 nan 8.230 nan 0.000 0.452 279 G N 0.031 108.402 108.800 -0.716 0.000 2.467 279 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 279 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 279 G C -0.347 174.065 174.900 -0.813 0.000 1.127 279 G CA -0.470 44.250 45.100 -0.634 0.000 0.924 279 G HN 0.196 nan 8.290 nan 0.000 0.499 283 G N 0.363 109.170 108.800 0.013 0.000 4.644 283 G HA2 0.523 4.483 3.960 0.000 0.000 0.307 283 G HA3 0.523 4.483 3.960 0.000 0.000 0.307 283 G C -0.643 174.264 174.900 0.012 0.000 1.331 283 G CA -0.012 45.091 45.100 0.005 0.000 1.059 283 G HN 0.148 nan 8.290 nan 0.000 0.590 284 V N 0.676 120.612 119.914 0.035 0.000 2.925 284 V HA 0.618 4.738 4.120 0.000 0.000 0.311 284 V C -0.686 175.434 176.094 0.044 0.000 1.104 284 V CA -0.997 61.323 62.300 0.034 0.000 0.954 284 V CB 2.324 34.163 31.823 0.026 0.000 1.022 284 V HN 0.682 nan 8.190 nan 0.000 0.427 285 N N 2.255 120.978 118.700 0.039 0.000 2.647 285 N HA 0.733 5.473 4.740 0.000 0.000 0.266 285 N C -1.547 173.969 175.510 0.010 0.000 1.373 285 N CA -0.916 52.152 53.050 0.029 0.000 0.807 285 N CB 2.007 40.514 38.487 0.034 0.000 1.513 285 N HN 0.483 nan 8.380 nan 0.000 0.505 286 I N 0.367 120.929 120.570 -0.013 0.000 2.404 286 I HA 0.310 4.480 4.170 0.000 0.000 0.293 286 I C -0.379 175.704 176.117 -0.056 0.000 0.992 286 I CA -0.841 60.437 61.300 -0.036 0.000 1.149 286 I CB 2.037 39.999 38.000 -0.065 0.000 1.315 286 I HN 0.522 nan 8.210 nan 0.000 0.446 287 T N 5.851 120.380 114.554 -0.040 0.000 2.727 287 T HA 0.495 4.845 4.350 0.000 0.000 0.295 287 T C 0.182 174.858 174.700 -0.040 0.000 0.915 287 T CA -0.416 61.664 62.100 -0.034 0.000 1.066 287 T CB 0.574 69.390 68.868 -0.087 0.000 0.891 287 T HN 0.663 nan 8.240 nan 0.000 0.516 288 A N 2.260 125.061 122.820 -0.030 0.000 2.306 288 A HA 0.828 5.148 4.320 0.000 0.000 0.330 288 A C 1.279 178.896 177.584 0.055 0.000 1.146 288 A CA -0.056 51.967 52.037 -0.025 0.000 0.827 288 A CB 0.545 19.430 19.000 -0.191 0.000 1.178 288 A HN 1.259 nan 8.150 nan 0.000 0.490 289 G N -0.187 108.652 108.800 0.065 0.000 2.195 289 G HA2 -0.155 3.805 3.960 0.000 0.000 0.224 289 G HA3 -0.155 3.805 3.960 0.000 0.000 0.224 289 G C 0.167 175.075 174.900 0.013 0.000 0.990 289 G CA 0.148 45.289 45.100 0.068 0.000 0.639 289 G HN 0.756 nan 8.290 nan 0.000 0.514 290 L N 0.464 121.632 121.223 -0.092 0.000 2.475 290 L HA 0.359 4.699 4.340 0.000 0.000 0.253 290 L C -0.657 176.053 176.870 -0.266 0.000 1.198 290 L CA -1.607 53.069 54.840 -0.274 0.000 0.814 290 L CB 0.334 42.044 42.059 -0.580 0.000 1.134 290 L HN -0.130 nan 8.230 nan 0.000 0.478 291 P HA -0.032 nan 4.420 nan 0.000 0.230 291 P C -0.738 176.568 177.300 0.011 0.000 1.158 291 P CA 0.949 64.001 63.100 -0.080 0.000 0.769 291 P CB 0.046 31.790 31.700 0.073 0.000 0.807 292 F N -3.566 116.409 119.950 0.042 0.000 2.643 292 F HA 0.505 5.032 4.527 0.000 0.000 0.314 292 F C -0.436 175.390 175.800 0.043 0.000 1.096 292 F CA -2.396 55.623 58.000 0.031 0.000 0.953 292 F CB 0.395 39.403 39.000 0.013 0.000 1.345 292 F HN -0.448 nan 8.300 nan 0.000 0.468 293 I N 2.770 123.491 120.570 0.252 0.000 2.587 293 I HA 0.186 4.357 4.170 0.000 0.000 0.284 293 I C 0.212 176.472 176.117 0.238 0.000 1.134 293 I CA 0.463 61.873 61.300 0.183 0.000 1.410 293 I CB 0.306 38.387 38.000 0.134 0.000 1.392 293 I HN 0.735 nan 8.210 nan 0.000 0.545 294 R N 5.234 125.806 120.500 0.119 0.000 2.562 294 R HA 0.604 4.944 4.340 0.000 0.000 0.298 294 R C -0.544 175.773 176.300 0.029 0.000 0.961 294 R CA -0.408 55.751 56.100 0.099 0.000 0.881 294 R CB 1.737 32.080 30.300 0.070 0.000 1.159 294 R HN 0.796 nan 8.270 nan 0.000 0.450 295 T N -0.168 114.398 114.554 0.019 0.000 2.930 295 T HA 0.750 5.100 4.350 0.000 0.000 0.290 295 T C -0.553 174.137 174.700 -0.017 0.000 1.052 295 T CA -0.555 61.545 62.100 0.001 0.000 1.017 295 T CB 1.753 70.625 68.868 0.007 0.000 1.137 295 T HN 0.703 nan 8.240 nan 0.000 0.511 296 S N -0.351 115.345 115.700 -0.007 0.000 2.615 296 S HA 0.794 5.264 4.470 0.000 0.000 0.268 296 S C -0.930 173.701 174.600 0.052 0.000 1.146 296 S CA -0.736 57.468 58.200 0.006 0.000 0.818 296 S CB 0.891 64.049 63.200 -0.070 0.000 1.111 296 S HN 1.634 nan 8.310 nan 0.000 0.465 297 A N 0.464 123.358 122.820 0.123 0.000 2.322 297 A HA 0.743 5.064 4.320 0.000 0.000 0.327 297 A C 0.553 178.265 177.584 0.213 0.000 1.134 297 A CA -0.119 51.967 52.037 0.083 0.000 0.831 297 A CB 0.709 19.616 19.000 -0.155 0.000 1.288 297 A HN 1.001 nan 8.150 nan 0.000 0.472 298 D N -0.105 120.379 120.400 0.140 0.000 2.363 298 D HA -0.070 4.570 4.640 0.000 0.000 0.220 298 D C 0.462 176.902 176.300 0.234 0.000 0.994 298 D CA 0.448 54.556 54.000 0.180 0.000 0.890 298 D CB -0.592 40.293 40.800 0.141 0.000 0.906 298 D HN 0.610 nan 8.370 nan 0.000 0.530 299 H N -0.262 118.834 119.070 0.043 0.000 2.690 299 H HA 0.591 5.147 4.556 0.000 0.000 0.365 299 H C 0.786 176.129 175.328 0.025 0.000 1.142 299 H CA -0.653 55.415 56.048 0.033 0.000 1.417 299 H CB 0.159 29.942 29.762 0.036 0.000 1.446 299 H HN 0.004 nan 8.280 nan 0.000 0.599 300 G N -0.130 108.684 108.800 0.023 0.000 2.583 300 G HA2 0.248 4.208 3.960 0.000 0.000 0.280 300 G HA3 0.248 4.208 3.960 0.000 0.000 0.280 300 G C 0.755 175.573 174.900 -0.137 0.000 1.376 300 G CA -0.170 44.881 45.100 -0.081 0.000 1.043 300 G HN 0.774 nan 8.290 nan 0.000 0.538 301 T N -2.159 112.306 114.554 -0.149 0.000 3.007 301 T HA 0.220 4.570 4.350 0.000 0.000 0.270 301 T C 1.616 176.364 174.700 0.080 0.000 1.107 301 T CA 1.312 63.365 62.100 -0.079 0.000 1.118 301 T CB -0.368 68.381 68.868 -0.198 0.000 0.889 301 T HN 2.054 nan 8.240 nan 0.000 0.506 302 A N 0.683 123.532 122.820 0.049 0.000 2.466 302 A HA -0.159 4.161 4.320 0.000 0.000 0.295 302 A C 0.922 178.670 177.584 0.273 0.000 1.465 302 A CA 0.560 52.674 52.037 0.129 0.000 0.744 302 A CB -2.812 16.255 19.000 0.113 0.000 1.098 302 A HN 0.395 nan 8.150 nan 0.000 0.402 303 F N 1.056 121.028 119.950 0.037 0.000 2.250 303 F HA -0.174 4.353 4.527 0.000 0.000 0.301 303 F C 2.081 177.910 175.800 0.049 0.000 1.077 303 F CA 1.975 60.003 58.000 0.047 0.000 1.348 303 F CB -0.387 38.629 39.000 0.026 0.000 1.040 303 F HN 0.741 nan 8.300 nan 0.000 0.509 304 D N 0.060 120.589 120.400 0.215 0.000 2.224 304 D HA -0.165 4.475 4.640 0.000 0.000 0.205 304 D C 1.567 177.926 176.300 0.098 0.000 0.965 304 D CA 1.474 55.548 54.000 0.122 0.000 0.852 304 D CB -0.998 39.859 40.800 0.095 0.000 0.947 304 D HN 0.491 nan 8.370 nan 0.000 0.494 305 I N -3.705 116.935 120.570 0.117 0.000 4.154 305 I HA 0.493 4.663 4.170 0.000 0.000 0.334 305 I C 0.763 176.955 176.117 0.125 0.000 1.371 305 I CA -0.739 60.622 61.300 0.101 0.000 1.110 305 I CB 0.143 38.193 38.000 0.084 0.000 1.085 305 I HN -0.065 nan 8.210 nan 0.000 0.398 306 A N 1.170 124.090 122.820 0.168 0.000 2.561 306 A HA 0.086 4.406 4.320 0.000 0.000 0.234 306 A C -0.082 177.700 177.584 0.330 0.000 1.055 306 A CA 0.517 52.694 52.037 0.235 0.000 0.756 306 A CB -0.693 18.492 19.000 0.308 0.000 0.986 306 A HN 0.611 nan 8.150 nan 0.000 0.505 307 W N -0.088 121.213 121.300 0.001 0.000 4.141 307 W HA -0.267 4.393 4.660 0.000 0.000 0.336 307 W C 1.517 178.033 176.519 -0.004 0.000 1.258 307 W CA 1.358 58.699 57.345 -0.007 0.000 0.747 307 W CB -2.115 27.328 29.460 -0.028 0.000 2.338 307 W HN 1.155 nan 8.180 nan 0.000 1.410 308 T N -5.198 109.444 114.554 0.146 0.000 2.978 308 T HA 0.502 4.852 4.350 0.000 0.000 0.248 308 T C 1.730 176.461 174.700 0.050 0.000 1.018 308 T CA 0.918 63.074 62.100 0.095 0.000 1.026 308 T CB 0.620 69.535 68.868 0.078 0.000 1.032 308 T HN 1.240 nan 8.240 nan 0.000 0.485 309 G N 1.254 110.069 108.800 0.025 0.000 2.163 309 G HA2 -0.215 3.745 3.960 0.000 0.000 0.213 309 G HA3 -0.215 3.745 3.960 0.000 0.000 0.213 309 G C 0.596 175.503 174.900 0.011 0.000 0.991 309 G CA 0.351 45.452 45.100 0.001 0.000 0.653 309 G HN 0.565 nan 8.290 nan 0.000 0.518 310 K N 0.300 120.715 120.400 0.026 0.000 2.367 310 K HA 0.639 4.959 4.320 0.000 0.000 0.194 310 K C 1.481 178.102 176.600 0.035 0.000 1.027 310 K CA 0.759 57.063 56.287 0.030 0.000 1.075 310 K CB 0.274 32.795 32.500 0.035 0.000 0.845 310 K HN 0.619 nan 8.250 nan 0.000 0.529 311 A N 1.643 124.487 122.820 0.040 0.000 2.440 311 A HA 0.158 4.478 4.320 0.000 0.000 0.251 311 A C -0.590 177.022 177.584 0.046 0.000 1.089 311 A CA -0.110 51.960 52.037 0.055 0.000 0.779 311 A CB 0.206 19.248 19.000 0.071 0.000 1.022 311 A HN 0.155 nan 8.150 nan 0.000 0.492 312 K N 1.691 122.121 120.400 0.051 0.000 2.322 312 K HA 0.169 4.490 4.320 0.000 0.000 0.283 312 K C 0.929 177.550 176.600 0.034 0.000 1.042 312 K CA 0.539 56.845 56.287 0.031 0.000 0.958 312 K CB 0.865 33.375 32.500 0.017 0.000 0.984 312 K HN 0.806 nan 8.250 nan 0.000 0.473 313 S N 1.629 117.340 115.700 0.018 0.000 2.556 313 S HA 0.005 4.475 4.470 0.000 0.000 0.216 313 S C 0.950 175.548 174.600 -0.004 0.000 0.970 313 S CA -0.054 58.158 58.200 0.019 0.000 0.912 313 S CB 0.109 63.317 63.200 0.013 0.000 0.790 313 S HN 0.531 nan 8.310 nan 0.000 0.504 314 E N 2.435 122.625 120.200 -0.016 0.000 2.033 314 E HA -0.020 4.330 4.350 0.000 0.000 0.199 314 E C 1.289 177.867 176.600 -0.037 0.000 1.011 314 E CA 1.124 57.513 56.400 -0.019 0.000 0.815 314 E CB -0.611 29.080 29.700 -0.015 0.000 0.755 314 E HN 0.449 nan 8.360 nan 0.000 0.451 318 V N 0.775 120.688 119.914 -0.002 0.000 2.307 318 V HA -0.180 3.940 4.120 0.000 0.000 0.245 318 V C 2.696 178.793 176.094 0.005 0.000 1.045 318 V CA 2.720 65.023 62.300 0.005 0.000 1.024 318 V CB -0.508 31.321 31.823 0.010 0.000 0.651 318 V HN 0.690 nan 8.190 nan 0.000 0.449 319 S N 0.010 115.712 115.700 0.003 0.000 2.372 319 S HA -0.238 4.232 4.470 0.000 0.000 0.227 319 S C 1.886 176.488 174.600 0.004 0.000 1.044 319 S CA 2.314 60.520 58.200 0.009 0.000 1.050 319 S CB -0.404 62.809 63.200 0.022 0.000 0.901 319 S HN 0.521 nan 8.310 nan 0.000 0.447 320 I N 0.857 121.429 120.570 0.003 0.000 2.233 320 I HA -0.115 4.055 4.170 0.000 0.000 0.243 320 I C 2.669 178.775 176.117 -0.017 0.000 1.093 320 I CA 1.196 62.492 61.300 -0.006 0.000 1.380 320 I CB -0.365 37.632 38.000 -0.005 0.000 1.067 320 I HN 0.218 nan 8.210 nan 0.000 0.413 321 K N 0.437 120.829 120.400 -0.014 0.000 2.127 321 K HA -0.247 4.073 4.320 0.000 0.000 0.208 321 K C 2.102 178.687 176.600 -0.024 0.000 1.047 321 K CA 1.579 57.855 56.287 -0.018 0.000 0.927 321 K CB -0.319 32.177 32.500 -0.007 0.000 0.716 321 K HN 0.152 nan 8.250 nan 0.000 0.450 322 L N 0.692 121.902 121.223 -0.022 0.000 2.072 322 L HA 0.030 4.370 4.340 0.000 0.000 0.205 322 L C 0.979 177.813 176.870 -0.059 0.000 1.079 322 L CA 1.108 55.922 54.840 -0.043 0.000 0.752 322 L CB -0.652 41.388 42.059 -0.032 0.000 0.906 322 L HN 0.062 nan 8.230 nan 0.000 0.436 326 L N 1.475 122.637 121.223 -0.102 0.000 2.477 326 L HA 0.445 4.785 4.340 0.000 0.000 0.220 326 L C 1.286 178.110 176.870 -0.076 0.000 1.106 326 L CA 0.423 55.190 54.840 -0.122 0.000 0.851 326 L CB 0.032 41.990 42.059 -0.168 0.000 0.994 326 L HN 0.206 nan 8.230 nan 0.000 0.462 327 A N 0.000 122.791 122.820 -0.048 0.000 2.254 327 A HA 0.000 4.320 4.320 0.000 0.000 0.244 327 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 327 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 327 A HN 0.000 nan 8.150 nan 0.000 0.486