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 2xe7_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKLTLDKLDV KGKRVVMRVD FNVPMKNNQI TNNQRIKAAV PSIKFCLDNG DATA SEQUENCE AKSVVLMSHL GRPDGVPMPD KYSLEPVAVE LKSLLGKDVL FLKDCVGPEV DATA SEQUENCE EKACANPAAG SVILLENLRF HVEEEGKGKD ASGNKVKAEP AKIEAFRASL DATA SEQUENCE SKLGDVYVND AFGTAHRAHS SMVGVNLPQK AGGFLMKKEL NYFAKALESP DATA SEQUENCE ERPFLAILGG AKVADKIQLI NNMLDKVNEM IIGGGMAFTF LKVLNNMEIG DATA SEQUENCE TSLFDEEGAK IVKDLMSKAE KNGVKITLPV DFVTADKFDE NAKTGQATVA DATA SEQUENCE SGIPAGWMGL DCGPESSKKY AEAVTRAKQI VWNGPVGVFE WEAFARGTKA DATA SEQUENCE LMDEVVKATS RGCITIIGGG DTATCCAKWN TEDKVSHVST GGGASLELLE DATA SEQUENCE GKVLPGVDAL SNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.521 175.510 0.018 0.000 1.280 4 N CA 0.000 53.059 53.050 0.015 0.000 0.885 4 N CB 0.000 38.494 38.487 0.011 0.000 1.341 5 K N 0.676 121.088 120.400 0.020 0.000 2.328 5 K HA 0.474 4.791 4.320 -0.005 0.000 0.246 5 K C -0.894 175.718 176.600 0.020 0.000 0.955 5 K CA -0.783 55.518 56.287 0.024 0.000 0.817 5 K CB 2.017 34.536 32.500 0.031 0.000 1.208 5 K HN 0.560 nan 8.250 nan 0.000 0.432 6 L N 1.585 122.821 121.223 0.021 0.000 2.456 6 L HA 0.202 4.540 4.340 -0.005 0.000 0.272 6 L C -0.074 176.800 176.870 0.007 0.000 1.189 6 L CA 0.860 55.710 54.840 0.016 0.000 0.846 6 L CB 0.503 42.573 42.059 0.019 0.000 1.111 6 L HN 0.813 nan 8.230 nan 0.000 0.475 7 T N 1.721 116.274 114.554 -0.002 0.000 2.887 7 T HA 0.329 4.676 4.350 -0.005 0.000 0.292 7 T C 0.607 175.267 174.700 -0.066 0.000 1.087 7 T CA -0.626 61.460 62.100 -0.023 0.000 1.009 7 T CB 0.900 69.773 68.868 0.007 0.000 1.203 7 T HN 0.550 nan 8.240 nan 0.000 0.518 8 L N 1.464 122.585 121.223 -0.169 0.000 2.046 8 L HA -0.041 4.296 4.340 -0.005 0.000 0.208 8 L C 2.239 178.937 176.870 -0.287 0.000 1.077 8 L CA 2.414 57.050 54.840 -0.341 0.000 0.747 8 L CB -1.120 40.474 42.059 -0.776 0.000 0.896 8 L HN 0.896 nan 8.230 nan 0.000 0.432 9 D N -1.151 119.143 120.400 -0.176 0.000 2.144 9 D HA -0.239 4.399 4.640 -0.005 0.000 0.199 9 D C 1.505 177.861 176.300 0.094 0.000 0.984 9 D CA 1.172 55.190 54.000 0.030 0.000 0.834 9 D CB -0.512 40.373 40.800 0.142 0.000 0.955 9 D HN 0.289 nan 8.370 nan 0.000 0.465 10 K N -0.116 120.312 120.400 0.046 0.000 2.504 10 K HA 0.057 4.375 4.320 -0.005 0.000 0.195 10 K C 0.721 177.351 176.600 0.049 0.000 1.036 10 K CA -0.212 56.104 56.287 0.048 0.000 0.984 10 K CB -0.194 32.324 32.500 0.029 0.000 0.788 10 K HN 0.273 nan 8.250 nan 0.000 0.488 11 L N 1.726 122.978 121.223 0.048 0.000 2.289 11 L HA 0.249 4.587 4.340 -0.005 0.000 0.285 11 L C -0.753 176.167 176.870 0.083 0.000 1.049 11 L CA -0.513 54.355 54.840 0.046 0.000 0.804 11 L CB 1.284 43.350 42.059 0.011 0.000 1.195 11 L HN -0.156 nan 8.230 nan 0.000 0.428 12 D N 2.804 123.239 120.400 0.057 0.000 2.274 12 D HA 0.298 4.936 4.640 -0.005 0.000 0.239 12 D C 0.644 176.967 176.300 0.040 0.000 1.104 12 D CA -0.124 53.907 54.000 0.051 0.000 0.840 12 D CB 1.455 42.275 40.800 0.033 0.000 1.100 12 D HN 0.387 nan 8.370 nan 0.000 0.477 13 V N 1.213 121.150 119.914 0.038 0.000 3.621 13 V HA 0.305 4.422 4.120 -0.005 0.000 0.263 13 V C 0.949 177.044 176.094 0.001 0.000 1.272 13 V CA -0.286 62.028 62.300 0.022 0.000 1.080 13 V CB -0.768 31.075 31.823 0.032 0.000 0.816 13 V HN 0.232 nan 8.190 nan 0.000 0.451 14 K N 2.215 122.610 120.400 -0.008 0.000 2.473 14 K HA 0.364 4.681 4.320 -0.005 0.000 0.277 14 K C 1.328 177.922 176.600 -0.010 0.000 1.052 14 K CA 1.374 57.651 56.287 -0.018 0.000 1.114 14 K CB -0.187 32.302 32.500 -0.017 0.000 0.869 14 K HN 0.767 nan 8.250 nan 0.000 0.481 15 G N 2.858 111.651 108.800 -0.012 0.000 2.162 15 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.260 15 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.260 15 G C -0.386 174.511 174.900 -0.005 0.000 0.976 15 G CA 0.244 45.339 45.100 -0.008 0.000 0.655 15 G HN 0.499 nan 8.290 nan 0.000 0.533 16 K N 0.406 120.804 120.400 -0.003 0.000 2.138 16 K HA 0.487 4.804 4.320 -0.005 0.000 0.263 16 K C 0.308 176.908 176.600 -0.000 0.000 0.965 16 K CA -0.857 55.431 56.287 0.001 0.000 0.868 16 K CB 1.522 34.026 32.500 0.006 0.000 1.083 16 K HN 0.246 nan 8.250 nan 0.000 0.443 17 R N 1.291 121.791 120.500 0.000 0.000 2.267 17 R HA 0.209 4.546 4.340 -0.005 0.000 0.319 17 R C -0.326 175.975 176.300 0.001 0.000 1.067 17 R CA -0.459 55.640 56.100 -0.001 0.000 0.936 17 R CB 0.544 30.842 30.300 -0.003 0.000 1.006 17 R HN 0.245 nan 8.270 nan 0.000 0.452 18 V N 4.674 124.586 119.914 -0.004 0.000 2.350 18 V HA 0.170 4.287 4.120 -0.005 0.000 0.276 18 V C 0.150 176.233 176.094 -0.018 0.000 1.028 18 V CA -0.775 61.518 62.300 -0.011 0.000 0.860 18 V CB 1.653 33.462 31.823 -0.023 0.000 0.990 18 V HN 0.461 nan 8.190 nan 0.000 0.453 19 V N 6.802 126.716 119.914 -0.000 0.000 2.334 19 V HA 0.391 4.508 4.120 -0.005 0.000 0.267 19 V C 0.053 176.107 176.094 -0.066 0.000 1.040 19 V CA -0.129 62.175 62.300 0.007 0.000 0.866 19 V CB 1.138 33.008 31.823 0.078 0.000 1.019 19 V HN 0.916 nan 8.190 nan 0.000 0.468 20 M N 5.878 125.404 119.600 -0.124 0.000 2.167 20 M HA 0.542 5.019 4.480 -0.005 0.000 0.333 20 M C -0.283 175.894 176.300 -0.206 0.000 1.030 20 M CA -0.624 54.535 55.300 -0.235 0.000 0.963 20 M CB 1.034 33.521 32.600 -0.188 0.000 1.589 20 M HN 0.445 nan 8.290 nan 0.000 0.431 21 R N 4.173 124.526 120.500 -0.245 0.000 2.298 21 R HA 0.516 4.853 4.340 -0.005 0.000 0.310 21 R C -1.260 174.926 176.300 -0.190 0.000 1.068 21 R CA -0.058 55.963 56.100 -0.132 0.000 0.957 21 R CB 0.404 30.710 30.300 0.010 0.000 1.003 21 R HN 0.675 nan 8.270 nan 0.000 0.454 22 V N -0.005 119.749 119.914 -0.267 0.000 3.074 22 V HA 0.493 4.610 4.120 -0.005 0.000 0.314 22 V C -0.442 175.475 176.094 -0.295 0.000 1.117 22 V CA -1.150 60.934 62.300 -0.359 0.000 1.014 22 V CB 2.399 33.772 31.823 -0.750 0.000 1.057 22 V HN 0.550 nan 8.190 nan 0.000 0.438 23 D N 1.667 121.976 120.400 -0.152 0.000 2.412 23 D HA 0.390 5.028 4.640 -0.005 0.000 0.224 23 D C -0.586 175.814 176.300 0.168 0.000 1.093 23 D CA -0.343 53.638 54.000 -0.031 0.000 0.850 23 D CB 1.037 41.870 40.800 0.055 0.000 1.046 23 D HN 0.488 nan 8.370 nan 0.000 0.507 24 F N 2.121 122.012 119.950 -0.097 0.000 2.668 24 F HA 0.157 4.681 4.527 -0.005 0.000 0.301 24 F C 1.193 176.920 175.800 -0.120 0.000 1.106 24 F CA -0.732 57.222 58.000 -0.076 0.000 1.289 24 F CB -0.667 38.309 39.000 -0.041 0.000 1.006 24 F HN 0.273 nan 8.300 nan 0.000 0.535 25 N N 1.980 120.656 118.700 -0.040 0.000 3.103 25 N HA 0.080 4.817 4.740 -0.005 0.000 0.305 25 N C -0.314 175.191 175.510 -0.008 0.000 1.232 25 N CA 0.105 53.084 53.050 -0.119 0.000 1.190 25 N CB -0.168 38.146 38.487 -0.287 0.000 1.461 25 N HN 0.027 nan 8.380 nan 0.000 0.538 26 V N 0.278 120.197 119.914 0.007 0.000 2.732 26 V HA 0.621 4.739 4.120 -0.005 0.000 0.297 26 V C -2.054 174.051 176.094 0.018 0.000 1.060 26 V CA -1.972 60.331 62.300 0.005 0.000 1.038 26 V CB 0.681 32.488 31.823 -0.027 0.000 1.003 26 V HN 0.279 nan 8.190 nan 0.000 0.481 27 P HA 0.297 nan 4.420 nan 0.000 0.271 27 P C -0.673 176.639 177.300 0.020 0.000 1.216 27 P CA 0.074 63.189 63.100 0.025 0.000 0.771 27 P CB 0.601 32.309 31.700 0.015 0.000 0.864 28 M N 1.961 121.582 119.600 0.035 0.000 2.716 28 M HA 0.508 4.986 4.480 -0.005 0.000 0.307 28 M C -0.070 176.242 176.300 0.020 0.000 1.223 28 M CA -0.764 54.551 55.300 0.024 0.000 0.871 28 M CB 2.268 34.890 32.600 0.038 0.000 1.739 28 M HN 0.261 nan 8.290 nan 0.000 0.475 29 K N 1.109 121.513 120.400 0.007 0.000 2.601 29 K HA 0.361 4.678 4.320 -0.005 0.000 0.249 29 K C -0.952 175.644 176.600 -0.006 0.000 0.966 29 K CA -0.112 56.177 56.287 0.003 0.000 0.827 29 K CB 0.743 33.243 32.500 0.001 0.000 1.178 29 K HN 0.825 nan 8.250 nan 0.000 0.437 30 N N 3.619 122.312 118.700 -0.012 0.000 2.740 30 N HA -0.255 4.482 4.740 -0.005 0.000 0.248 30 N C -0.833 174.664 175.510 -0.022 0.000 1.062 30 N CA 0.837 53.875 53.050 -0.020 0.000 0.704 30 N CB -1.103 37.375 38.487 -0.016 0.000 0.968 30 N HN 0.992 nan 8.380 nan 0.000 0.547 31 N N -1.793 116.894 118.700 -0.022 0.000 2.909 31 N HA -0.264 4.473 4.740 -0.005 0.000 0.242 31 N C -0.491 175.004 175.510 -0.026 0.000 0.975 31 N CA 1.324 54.359 53.050 -0.024 0.000 0.921 31 N CB -0.412 38.057 38.487 -0.030 0.000 1.112 31 N HN 0.687 nan 8.380 nan 0.000 0.581 32 Q N 1.011 120.798 119.800 -0.021 0.000 2.330 32 Q HA 0.512 4.849 4.340 -0.005 0.000 0.269 32 Q C -0.666 175.321 176.000 -0.022 0.000 1.022 32 Q CA -0.718 55.070 55.803 -0.025 0.000 0.796 32 Q CB 1.142 29.867 28.738 -0.022 0.000 1.271 32 Q HN 0.230 nan 8.270 nan 0.000 0.450 33 I N 3.286 123.837 120.570 -0.031 0.000 2.683 33 I HA -0.056 4.111 4.170 -0.005 0.000 0.286 33 I C 1.460 177.562 176.117 -0.026 0.000 1.175 33 I CA 0.474 61.756 61.300 -0.031 0.000 1.429 33 I CB 0.937 38.907 38.000 -0.050 0.000 1.371 33 I HN 0.823 nan 8.210 nan 0.000 0.569 34 T N 0.900 115.443 114.554 -0.019 0.000 3.037 34 T HA 0.094 4.441 4.350 -0.005 0.000 0.251 34 T C 0.633 175.320 174.700 -0.022 0.000 1.079 34 T CA -0.036 62.053 62.100 -0.018 0.000 1.067 34 T CB 0.106 68.967 68.868 -0.012 0.000 0.948 34 T HN 0.534 nan 8.240 nan 0.000 0.496 35 N N 1.783 120.469 118.700 -0.024 0.000 2.454 35 N HA 0.252 4.990 4.740 -0.005 0.000 0.291 35 N C -1.140 174.349 175.510 -0.034 0.000 1.079 35 N CA -0.365 52.669 53.050 -0.026 0.000 0.893 35 N CB 1.800 40.273 38.487 -0.023 0.000 1.512 35 N HN 0.323 nan 8.380 nan 0.000 0.497 36 N N 2.187 120.864 118.700 -0.039 0.000 2.251 36 N HA -0.012 4.725 4.740 -0.005 0.000 0.217 36 N C 1.103 176.591 175.510 -0.037 0.000 1.124 36 N CA -0.115 52.902 53.050 -0.056 0.000 0.843 36 N CB 0.334 38.777 38.487 -0.074 0.000 1.024 36 N HN 0.630 nan 8.380 nan 0.000 0.501 37 Q N 1.236 121.027 119.800 -0.016 0.000 2.096 37 Q HA -0.087 4.250 4.340 -0.005 0.000 0.204 37 Q C 1.792 177.810 176.000 0.031 0.000 0.982 37 Q CA 1.428 57.233 55.803 0.004 0.000 0.850 37 Q CB -0.042 28.695 28.738 -0.001 0.000 0.901 37 Q HN 0.331 nan 8.270 nan 0.000 0.422 38 R N -0.048 120.476 120.500 0.040 0.000 2.096 38 R HA -0.059 4.278 4.340 -0.005 0.000 0.235 38 R C 2.289 178.680 176.300 0.152 0.000 1.127 38 R CA 1.663 57.826 56.100 0.105 0.000 0.968 38 R CB -0.256 30.114 30.300 0.118 0.000 0.861 38 R HN 0.422 nan 8.270 nan 0.000 0.440 39 I N 0.614 121.192 120.570 0.014 0.000 2.252 39 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 39 I C 2.126 178.266 176.117 0.039 0.000 1.102 39 I CA 1.353 62.595 61.300 -0.097 0.000 1.385 39 I CB -0.226 37.569 38.000 -0.343 0.000 1.064 39 I HN 0.095 nan 8.210 nan 0.000 0.414 40 K N 1.010 121.426 120.400 0.027 0.000 2.097 40 K HA -0.127 4.190 4.320 -0.005 0.000 0.206 40 K C 2.237 178.890 176.600 0.088 0.000 1.049 40 K CA 1.482 57.797 56.287 0.047 0.000 0.933 40 K CB -0.244 32.274 32.500 0.030 0.000 0.717 40 K HN 0.306 nan 8.250 nan 0.000 0.442 41 A N 1.183 124.066 122.820 0.106 0.000 2.019 41 A HA -0.063 4.254 4.320 -0.005 0.000 0.219 41 A C 2.179 179.852 177.584 0.148 0.000 1.164 41 A CA 1.671 53.782 52.037 0.124 0.000 0.644 41 A CB -0.390 18.688 19.000 0.129 0.000 0.805 41 A HN 0.329 nan 8.150 nan 0.000 0.449 42 A N -0.870 122.061 122.820 0.184 0.000 2.169 42 A HA 0.278 4.595 4.320 -0.005 0.000 0.212 42 A C 1.969 179.645 177.584 0.153 0.000 1.153 42 A CA 0.930 53.073 52.037 0.177 0.000 0.756 42 A CB -0.448 18.704 19.000 0.252 0.000 0.813 42 A HN 0.262 nan 8.150 nan 0.000 0.471 43 V N 0.892 120.894 119.914 0.146 0.000 2.332 43 V HA -0.157 3.960 4.120 -0.005 0.000 0.248 43 V C -0.226 175.952 176.094 0.139 0.000 1.055 43 V CA 2.552 64.929 62.300 0.128 0.000 1.038 43 V CB -1.147 30.737 31.823 0.100 0.000 0.651 43 V HN 0.352 nan 8.190 nan 0.000 0.450 44 P HA -0.107 nan 4.420 nan 0.000 0.215 44 P C 2.063 179.524 177.300 0.269 0.000 1.153 44 P CA 1.693 64.937 63.100 0.239 0.000 0.853 44 P CB -0.072 31.785 31.700 0.263 0.000 0.788 45 S N -1.007 114.777 115.700 0.140 0.000 2.368 45 S HA -0.092 4.375 4.470 -0.005 0.000 0.224 45 S C 1.848 176.448 174.600 -0.000 0.000 1.029 45 S CA 0.994 59.138 58.200 -0.095 0.000 0.988 45 S CB -0.997 62.085 63.200 -0.196 0.000 0.838 45 S HN 0.078 nan 8.310 nan 0.000 0.462 46 I N 1.284 121.888 120.570 0.057 0.000 2.202 46 I HA -0.184 3.984 4.170 -0.005 0.000 0.242 46 I C 2.411 178.584 176.117 0.095 0.000 1.091 46 I CA 1.221 62.561 61.300 0.067 0.000 1.368 46 I CB -0.224 37.825 38.000 0.082 0.000 1.058 46 I HN 0.143 nan 8.210 nan 0.000 0.410 47 K N 0.181 120.653 120.400 0.121 0.000 2.057 47 K HA -0.216 4.101 4.320 -0.005 0.000 0.207 47 K C 2.146 178.825 176.600 0.132 0.000 1.049 47 K CA 1.755 58.111 56.287 0.114 0.000 0.931 47 K CB -0.314 32.261 32.500 0.124 0.000 0.714 47 K HN 0.225 nan 8.250 nan 0.000 0.440 48 F N 1.032 121.003 119.950 0.034 0.000 2.134 48 F HA -0.294 4.230 4.527 -0.004 0.000 0.299 48 F C 2.094 177.882 175.800 -0.019 0.000 1.097 48 F CA 1.323 59.342 58.000 0.031 0.000 1.264 48 F CB -0.270 38.745 39.000 0.025 0.000 1.001 48 F HN 0.001 nan 8.300 nan 0.000 0.479 49 C N 0.863 120.294 119.300 0.218 0.000 2.425 49 C HA -0.128 4.330 4.460 -0.005 0.000 0.277 49 C C 2.776 177.741 174.990 -0.042 0.000 1.280 49 C CA 0.898 59.960 59.018 0.073 0.000 1.744 49 C CB -1.391 26.398 27.740 0.081 0.000 1.989 49 C HN 0.539 nan 8.230 nan 0.000 0.491 50 L N 0.688 121.902 121.223 -0.015 0.000 2.027 50 L HA -0.120 4.217 4.340 -0.005 0.000 0.206 50 L C 2.214 179.047 176.870 -0.061 0.000 1.074 50 L CA 1.486 56.311 54.840 -0.024 0.000 0.745 50 L CB -0.815 41.247 42.059 0.005 0.000 0.898 50 L HN 0.260 nan 8.230 nan 0.000 0.433 51 D N -0.134 120.215 120.400 -0.086 0.000 2.263 51 D HA -0.136 4.502 4.640 -0.005 0.000 0.208 51 D C 1.299 177.491 176.300 -0.181 0.000 0.971 51 D CA 0.967 54.899 54.000 -0.114 0.000 0.867 51 D CB -0.193 40.544 40.800 -0.104 0.000 0.929 51 D HN 0.234 nan 8.370 nan 0.000 0.492 52 N N -0.303 118.233 118.700 -0.273 0.000 2.321 52 N HA 0.176 4.913 4.740 -0.005 0.000 0.242 52 N C 0.645 176.060 175.510 -0.158 0.000 1.141 52 N CA 0.290 53.168 53.050 -0.286 0.000 0.864 52 N CB 1.164 39.332 38.487 -0.532 0.000 1.100 52 N HN 0.112 nan 8.380 nan 0.000 0.510 53 G N 0.562 109.299 108.800 -0.105 0.000 2.182 53 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.248 53 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.248 53 G C 0.247 175.122 174.900 -0.041 0.000 1.042 53 G CA 0.139 45.202 45.100 -0.061 0.000 0.775 53 G HN 0.534 nan 8.290 nan 0.000 0.501 54 A N -0.315 122.483 122.820 -0.037 0.000 2.462 54 A HA 0.642 4.959 4.320 -0.005 0.000 0.243 54 A C 1.401 178.978 177.584 -0.013 0.000 1.076 54 A CA 1.124 53.151 52.037 -0.018 0.000 0.773 54 A CB 0.457 19.451 19.000 -0.010 0.000 1.010 54 A HN 0.522 nan 8.150 nan 0.000 0.493 55 K N 0.728 121.123 120.400 -0.008 0.000 2.057 55 K HA -0.083 4.234 4.320 -0.005 0.000 0.207 55 K C 0.469 177.067 176.600 -0.003 0.000 1.049 55 K CA 1.664 57.947 56.287 -0.006 0.000 0.931 55 K CB -0.099 32.398 32.500 -0.005 0.000 0.714 55 K HN 0.925 nan 8.250 nan 0.000 0.440 56 S N -1.371 114.327 115.700 -0.002 0.000 2.570 56 S HA 0.430 4.897 4.470 -0.005 0.000 0.270 56 S C -0.997 173.603 174.600 -0.000 0.000 1.149 56 S CA -1.202 56.998 58.200 0.001 0.000 0.837 56 S CB 2.269 65.468 63.200 -0.001 0.000 1.124 56 S HN -0.132 nan 8.310 nan 0.000 0.465 57 V N 1.895 121.812 119.914 0.004 0.000 2.357 57 V HA 0.476 4.593 4.120 -0.005 0.000 0.284 57 V C -0.520 175.574 176.094 0.000 0.000 1.018 57 V CA -0.701 61.598 62.300 -0.001 0.000 0.841 57 V CB 1.327 33.154 31.823 0.006 0.000 0.991 57 V HN 0.793 nan 8.190 nan 0.000 0.437 58 V N 6.863 126.770 119.914 -0.012 0.000 2.320 58 V HA 0.334 4.451 4.120 -0.005 0.000 0.265 58 V C 0.167 176.244 176.094 -0.027 0.000 1.048 58 V CA -0.309 61.982 62.300 -0.015 0.000 0.865 58 V CB 0.823 32.633 31.823 -0.022 0.000 1.043 58 V HN 0.648 nan 8.190 nan 0.000 0.474 59 L N 6.671 127.884 121.223 -0.017 0.000 2.380 59 L HA 0.570 4.908 4.340 -0.005 0.000 0.273 59 L C 0.170 177.004 176.870 -0.060 0.000 1.138 59 L CA 0.132 54.939 54.840 -0.056 0.000 0.832 59 L CB 0.660 42.708 42.059 -0.017 0.000 1.124 59 L HN 0.686 nan 8.230 nan 0.000 0.454 60 M N 1.898 121.434 119.600 -0.106 0.000 2.326 60 M HA 0.765 5.243 4.480 -0.005 0.000 0.292 60 M C -0.905 175.344 176.300 -0.085 0.000 1.081 60 M CA -0.305 54.957 55.300 -0.062 0.000 0.919 60 M CB 2.267 34.853 32.600 -0.023 0.000 1.634 60 M HN 0.475 nan 8.290 nan 0.000 0.451 61 S N 0.766 116.449 115.700 -0.028 0.000 2.625 61 S HA 0.593 5.060 4.470 -0.005 0.000 0.271 61 S C -1.623 173.008 174.600 0.052 0.000 1.161 61 S CA -0.746 57.443 58.200 -0.019 0.000 0.820 61 S CB 1.597 64.749 63.200 -0.081 0.000 1.137 61 S HN 1.013 nan 8.310 nan 0.000 0.470 62 H N 1.399 120.485 119.070 0.027 0.000 2.525 62 H HA 0.822 5.376 4.556 -0.005 0.000 0.340 62 H C -1.353 173.987 175.328 0.020 0.000 1.168 62 H CA -0.806 55.243 56.048 0.002 0.000 1.247 62 H CB 1.370 31.137 29.762 0.009 0.000 1.568 62 H HN 0.470 nan 8.280 nan 0.000 0.536 63 L N 1.776 123.006 121.223 0.011 0.000 2.436 63 L HA 0.484 4.822 4.340 -0.005 0.000 0.268 63 L C 0.558 177.436 176.870 0.013 0.000 0.974 63 L CA 0.994 55.837 54.840 0.005 0.000 0.826 63 L CB 1.570 43.659 42.059 0.050 0.000 1.291 63 L HN 1.220 nan 8.230 nan 0.000 0.406 64 G N 4.206 113.026 108.800 0.034 0.000 2.601 64 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.261 64 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.261 64 G C -0.199 174.586 174.900 -0.191 0.000 1.289 64 G CA 0.176 45.199 45.100 -0.129 0.000 0.920 64 G HN 0.774 nan 8.290 nan 0.000 0.571 65 R N 0.799 121.070 120.500 -0.381 0.000 2.585 65 R HA 0.313 4.650 4.340 -0.005 0.000 0.278 65 R C -1.874 174.271 176.300 -0.257 0.000 1.663 65 R CA -1.134 54.827 56.100 -0.232 0.000 1.592 65 R CB 1.870 32.109 30.300 -0.101 0.000 1.200 65 R HN 0.375 nan 8.270 nan 0.000 0.611 66 P HA -0.047 nan 4.420 nan 0.000 0.237 66 P C -0.348 176.972 177.300 0.033 0.000 1.178 66 P CA 0.402 63.500 63.100 -0.004 0.000 0.766 66 P CB 0.309 32.151 31.700 0.237 0.000 0.876 67 D N -0.653 119.735 120.400 -0.020 0.000 2.772 67 D HA -0.150 4.487 4.640 -0.005 0.000 0.233 67 D C 1.074 177.357 176.300 -0.028 0.000 1.143 67 D CA 1.604 55.584 54.000 -0.033 0.000 0.700 67 D CB -1.699 39.088 40.800 -0.022 0.000 1.076 67 D HN 0.411 nan 8.370 nan 0.000 0.430 68 G N -2.063 106.731 108.800 -0.009 0.000 2.136 68 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.242 68 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.242 68 G C 0.207 175.089 174.900 -0.030 0.000 0.989 68 G CA 0.289 45.374 45.100 -0.025 0.000 0.682 68 G HN 0.608 nan 8.290 nan 0.000 0.522 69 V N 0.820 120.722 119.914 -0.020 0.000 2.735 69 V HA 0.654 4.771 4.120 -0.005 0.000 0.310 69 V C -2.232 173.745 176.094 -0.194 0.000 1.061 69 V CA -1.867 60.381 62.300 -0.087 0.000 0.913 69 V CB 2.605 34.387 31.823 -0.069 0.000 1.005 69 V HN 0.072 nan 8.190 nan 0.000 0.428 70 P HA 0.450 nan 4.420 nan 0.000 0.281 70 P C -0.654 176.128 177.300 -0.864 0.000 1.252 70 P CA -0.143 62.389 63.100 -0.947 0.000 0.778 70 P CB 0.451 31.804 31.700 -0.579 0.000 0.895 71 M N 4.978 123.804 119.600 -1.289 0.000 3.053 71 M HA 0.202 4.680 4.480 -0.005 0.000 0.293 71 M C -1.847 174.368 176.300 -0.141 0.000 1.470 71 M CA -1.417 53.641 55.300 -0.403 0.000 0.582 71 M CB 2.063 34.683 32.600 0.033 0.000 1.435 71 M HN 0.177 nan 8.290 nan 0.000 0.451 72 P HA -0.117 nan 4.420 nan 0.000 0.222 72 P C 0.393 177.763 177.300 0.117 0.000 1.147 72 P CA 1.241 64.455 63.100 0.191 0.000 0.790 72 P CB 0.235 32.022 31.700 0.145 0.000 0.780 73 D N -0.293 120.118 120.400 0.017 0.000 2.269 73 D HA -0.099 4.538 4.640 -0.005 0.000 0.208 73 D C 1.847 178.116 176.300 -0.050 0.000 0.963 73 D CA 1.113 55.104 54.000 -0.016 0.000 0.864 73 D CB 0.132 40.908 40.800 -0.040 0.000 0.936 73 D HN 0.316 nan 8.370 nan 0.000 0.505 74 K N -1.083 119.264 120.400 -0.089 0.000 2.474 74 K HA 0.019 4.337 4.320 -0.005 0.000 0.202 74 K C -0.072 176.325 176.600 -0.338 0.000 1.248 74 K CA 0.047 56.162 56.287 -0.286 0.000 0.946 74 K CB 0.857 33.068 32.500 -0.482 0.000 1.102 74 K HN -0.056 nan 8.250 nan 0.000 0.541 75 Y N 0.547 120.961 120.300 0.189 0.000 2.629 75 Y HA 0.335 4.882 4.550 -0.005 0.000 0.282 75 Y C -0.239 175.805 175.900 0.240 0.000 0.994 75 Y CA -0.735 57.496 58.100 0.219 0.000 1.126 75 Y CB 0.928 39.564 38.460 0.293 0.000 1.187 75 Y HN -0.130 nan 8.280 nan 0.000 0.600 76 S N 0.127 116.007 115.700 0.301 0.000 2.584 76 S HA 0.343 4.810 4.470 -0.005 0.000 0.273 76 S C 0.810 175.480 174.600 0.116 0.000 1.311 76 S CA -0.369 57.978 58.200 0.244 0.000 1.034 76 S CB 0.716 64.032 63.200 0.195 0.000 0.939 76 S HN 0.577 nan 8.310 nan 0.000 0.513 77 L N 3.372 124.680 121.223 0.142 0.000 2.612 77 L HA 0.189 4.527 4.340 -0.005 0.000 0.230 77 L C 2.159 178.901 176.870 -0.214 0.000 1.140 77 L CA 0.206 55.104 54.840 0.097 0.000 0.896 77 L CB -0.260 41.977 42.059 0.296 0.000 1.065 77 L HN 0.847 nan 8.230 nan 0.000 0.447 78 E N 1.330 121.154 120.200 -0.627 0.000 2.085 78 E HA -0.206 4.142 4.350 -0.005 0.000 0.194 78 E C -0.737 175.585 176.600 -0.462 0.000 0.994 78 E CA 1.357 57.115 56.400 -1.071 0.000 0.801 78 E CB -0.497 28.728 29.700 -0.793 0.000 0.743 78 E HN 0.252 nan 8.360 nan 0.000 0.453 79 P HA -0.125 nan 4.420 nan 0.000 0.220 79 P C 1.299 178.513 177.300 -0.142 0.000 1.148 79 P CA 0.948 63.952 63.100 -0.159 0.000 0.803 79 P CB 0.068 31.705 31.700 -0.105 0.000 0.782 80 V N 0.141 119.970 119.914 -0.142 0.000 2.427 80 V HA -0.221 3.897 4.120 -0.005 0.000 0.248 80 V C 2.481 178.503 176.094 -0.120 0.000 1.051 80 V CA 2.037 64.243 62.300 -0.157 0.000 1.048 80 V CB -1.716 30.011 31.823 -0.160 0.000 0.666 80 V HN 0.105 nan 8.190 nan 0.000 0.456 81 A N 0.014 122.791 122.820 -0.071 0.000 1.908 81 A HA -0.166 4.152 4.320 -0.005 0.000 0.218 81 A C 2.397 179.966 177.584 -0.025 0.000 1.181 81 A CA 2.144 54.187 52.037 0.011 0.000 0.627 81 A CB -0.679 18.359 19.000 0.063 0.000 0.818 81 A HN 0.343 nan 8.150 nan 0.000 0.445 82 V N -0.054 119.819 119.914 -0.068 0.000 2.343 82 V HA -0.231 3.887 4.120 -0.005 0.000 0.247 82 V C 2.578 178.641 176.094 -0.052 0.000 1.051 82 V CA 2.394 64.662 62.300 -0.053 0.000 1.036 82 V CB -0.686 31.097 31.823 -0.067 0.000 0.654 82 V HN 0.741 nan 8.190 nan 0.000 0.451 83 E N 0.251 120.405 120.200 -0.077 0.000 2.106 83 E HA -0.213 4.134 4.350 -0.005 0.000 0.192 83 E C 1.932 178.487 176.600 -0.074 0.000 0.984 83 E CA 1.154 57.505 56.400 -0.081 0.000 0.806 83 E CB -0.363 29.270 29.700 -0.112 0.000 0.750 83 E HN 0.382 nan 8.360 nan 0.000 0.458 84 L N 1.404 122.578 121.223 -0.081 0.000 2.017 84 L HA -0.129 4.208 4.340 -0.005 0.000 0.208 84 L C 2.265 179.133 176.870 -0.003 0.000 1.073 84 L CA 2.277 57.089 54.840 -0.047 0.000 0.745 84 L CB -0.803 41.251 42.059 -0.009 0.000 0.894 84 L HN 0.185 nan 8.230 nan 0.000 0.432 85 K N -1.239 119.164 120.400 0.005 0.000 2.057 85 K HA -0.202 4.116 4.320 -0.005 0.000 0.207 85 K C 2.269 178.873 176.600 0.007 0.000 1.049 85 K CA 1.726 58.022 56.287 0.015 0.000 0.931 85 K CB -0.392 32.119 32.500 0.018 0.000 0.714 85 K HN 0.404 nan 8.250 nan 0.000 0.440 86 S N 0.692 116.388 115.700 -0.005 0.000 2.382 86 S HA -0.094 4.373 4.470 -0.005 0.000 0.228 86 S C 2.018 176.617 174.600 -0.002 0.000 1.027 86 S CA 0.974 59.171 58.200 -0.005 0.000 0.991 86 S CB -0.279 62.913 63.200 -0.014 0.000 0.823 86 S HN 0.413 nan 8.310 nan 0.000 0.469 87 L N 0.464 121.684 121.223 -0.005 0.000 2.093 87 L HA 0.073 4.410 4.340 -0.005 0.000 0.208 87 L C 2.264 179.144 176.870 0.018 0.000 1.085 87 L CA 1.024 55.866 54.840 0.003 0.000 0.755 87 L CB -0.292 41.765 42.059 -0.003 0.000 0.904 87 L HN 0.340 nan 8.230 nan 0.000 0.435 88 L N -0.486 120.751 121.223 0.022 0.000 2.592 88 L HA 0.148 4.485 4.340 -0.005 0.000 0.227 88 L C 1.284 178.170 176.870 0.027 0.000 1.127 88 L CA 0.354 55.213 54.840 0.033 0.000 0.884 88 L CB -0.242 41.842 42.059 0.042 0.000 1.065 88 L HN 0.495 nan 8.230 nan 0.000 0.457 89 G N 1.678 110.490 108.800 0.020 0.000 2.258 89 G HA2 -0.348 3.609 3.960 -0.005 0.000 0.274 89 G HA3 -0.348 3.609 3.960 -0.005 0.000 0.274 89 G C 0.088 174.999 174.900 0.018 0.000 1.021 89 G CA 1.217 46.328 45.100 0.017 0.000 0.798 89 G HN 0.431 nan 8.290 nan 0.000 0.507 90 K N -0.733 119.680 120.400 0.022 0.000 2.522 90 K HA 0.573 4.890 4.320 -0.005 0.000 0.275 90 K C -1.047 175.570 176.600 0.027 0.000 1.006 90 K CA -0.915 55.386 56.287 0.023 0.000 0.890 90 K CB 1.043 33.558 32.500 0.026 0.000 1.475 90 K HN -0.125 nan 8.250 nan 0.000 0.441 91 D N 0.777 121.193 120.400 0.028 0.000 2.424 91 D HA 0.232 4.870 4.640 -0.005 0.000 0.244 91 D C -0.876 175.450 176.300 0.045 0.000 1.134 91 D CA 0.138 54.158 54.000 0.034 0.000 0.881 91 D CB 1.143 41.962 40.800 0.031 0.000 1.191 91 D HN 0.229 nan 8.370 nan 0.000 0.445 92 V N 3.720 123.668 119.914 0.056 0.000 2.444 92 V HA 0.227 4.344 4.120 -0.005 0.000 0.294 92 V C -0.309 175.845 176.094 0.101 0.000 1.022 92 V CA -0.947 61.401 62.300 0.079 0.000 0.850 92 V CB 1.772 33.648 31.823 0.090 0.000 0.992 92 V HN 0.330 nan 8.190 nan 0.000 0.426 93 L N 5.938 127.220 121.223 0.098 0.000 2.265 93 L HA 0.611 4.948 4.340 -0.005 0.000 0.288 93 L C -0.860 176.099 176.870 0.149 0.000 1.058 93 L CA 0.181 55.085 54.840 0.107 0.000 0.809 93 L CB 0.814 42.910 42.059 0.062 0.000 1.179 93 L HN 0.551 nan 8.230 nan 0.000 0.429 94 F N 5.953 125.924 119.950 0.036 0.000 2.410 94 F HA 0.554 5.078 4.527 -0.005 0.000 0.349 94 F C -0.864 174.963 175.800 0.045 0.000 1.117 94 F CA -0.603 57.423 58.000 0.043 0.000 1.104 94 F CB 0.784 39.810 39.000 0.044 0.000 1.122 94 F HN 0.382 nan 8.300 nan 0.000 0.483 95 L N 6.279 127.149 121.223 -0.589 0.000 2.375 95 L HA 0.386 4.723 4.340 -0.005 0.000 0.268 95 L C 0.824 177.251 176.870 -0.739 0.000 1.058 95 L CA -0.992 53.574 54.840 -0.456 0.000 0.803 95 L CB 1.434 43.335 42.059 -0.264 0.000 1.212 95 L HN 0.561 nan 8.230 nan 0.000 0.451 96 K N 0.611 120.855 120.400 -0.262 0.000 2.387 96 K HA 0.218 4.535 4.320 -0.005 0.000 0.198 96 K C -0.561 176.057 176.600 0.031 0.000 1.022 96 K CA 0.189 56.443 56.287 -0.055 0.000 1.128 96 K CB 0.153 32.702 32.500 0.081 0.000 0.853 96 K HN 0.510 nan 8.250 nan 0.000 0.523 97 D N -1.265 119.124 120.400 -0.020 0.000 2.639 97 D HA 0.097 4.734 4.640 -0.005 0.000 0.271 97 D C -0.040 176.278 176.300 0.031 0.000 1.254 97 D CA -0.476 53.586 54.000 0.103 0.000 0.810 97 D CB 1.479 42.366 40.800 0.145 0.000 1.351 97 D HN 0.044 nan 8.370 nan 0.000 0.427 98 C N 0.065 119.424 119.300 0.099 0.000 3.336 98 C HA 0.676 5.133 4.460 -0.005 0.000 0.291 98 C C 0.378 175.302 174.990 -0.110 0.000 1.363 98 C CA -0.079 58.933 59.018 -0.010 0.000 1.737 98 C CB -1.041 26.721 27.740 0.038 0.000 2.274 98 C HN 0.351 nan 8.230 nan 0.000 0.663 99 V N -2.174 117.687 119.914 -0.089 0.000 3.202 99 V HA 1.012 5.130 4.120 -0.005 0.000 0.306 99 V C 0.214 176.281 176.094 -0.045 0.000 1.283 99 V CA -0.024 62.186 62.300 -0.149 0.000 1.065 99 V CB 0.448 32.111 31.823 -0.266 0.000 1.079 99 V HN 1.657 nan 8.190 nan 0.000 0.448 100 G N 0.687 109.459 108.800 -0.047 0.000 2.707 100 G HA2 0.018 3.976 3.960 -0.005 0.000 0.686 100 G HA3 0.018 3.976 3.960 -0.005 0.000 0.686 100 G C -1.815 173.078 174.900 -0.011 0.000 1.315 100 G CA 0.001 45.098 45.100 -0.005 0.000 0.832 100 G HN 0.861 nan 8.290 nan 0.000 0.573 101 P HA -0.069 nan 4.420 nan 0.000 0.216 101 P C 1.303 178.600 177.300 -0.006 0.000 1.153 101 P CA 1.809 64.906 63.100 -0.005 0.000 0.848 101 P CB 0.206 31.908 31.700 0.003 0.000 0.787 102 E N 0.130 120.330 120.200 0.001 0.000 2.047 102 E HA -0.100 4.247 4.350 -0.005 0.000 0.191 102 E C 2.079 178.672 176.600 -0.011 0.000 0.987 102 E CA 0.872 57.272 56.400 -0.000 0.000 0.799 102 E CB -1.264 28.441 29.700 0.009 0.000 0.752 102 E HN -0.058 nan 8.360 nan 0.000 0.449 103 V N 1.038 120.942 119.914 -0.017 0.000 2.358 103 V HA -0.223 3.895 4.120 -0.005 0.000 0.246 103 V C 2.108 178.179 176.094 -0.038 0.000 1.047 103 V CA 2.025 64.305 62.300 -0.034 0.000 1.035 103 V CB -0.463 31.333 31.823 -0.045 0.000 0.658 103 V HN 0.302 nan 8.190 nan 0.000 0.452 104 E N -0.062 120.116 120.200 -0.037 0.000 2.077 104 E HA -0.260 4.087 4.350 -0.005 0.000 0.193 104 E C 2.321 178.905 176.600 -0.026 0.000 0.989 104 E CA 1.246 57.624 56.400 -0.037 0.000 0.800 104 E CB -0.159 29.519 29.700 -0.037 0.000 0.746 104 E HN 0.538 nan 8.360 nan 0.000 0.452 105 K N 0.384 120.773 120.400 -0.019 0.000 2.057 105 K HA -0.133 4.184 4.320 -0.005 0.000 0.207 105 K C 2.155 178.747 176.600 -0.013 0.000 1.049 105 K CA 1.088 57.368 56.287 -0.013 0.000 0.931 105 K CB -0.123 32.373 32.500 -0.008 0.000 0.714 105 K HN 0.044 nan 8.250 nan 0.000 0.440 106 A N 0.356 123.167 122.820 -0.016 0.000 1.972 106 A HA -0.168 4.149 4.320 -0.005 0.000 0.219 106 A C 2.055 179.630 177.584 -0.016 0.000 1.169 106 A CA 1.434 53.462 52.037 -0.015 0.000 0.635 106 A CB -0.512 18.477 19.000 -0.019 0.000 0.810 106 A HN 0.446 nan 8.150 nan 0.000 0.446 107 C N -1.247 118.040 119.300 -0.022 0.000 2.791 107 C HA 0.492 4.949 4.460 -0.005 0.000 0.270 107 C C 2.867 177.846 174.990 -0.019 0.000 1.257 107 C CA -0.356 58.648 59.018 -0.022 0.000 1.699 107 C CB -1.101 26.620 27.740 -0.032 0.000 1.904 107 C HN 0.702 nan 8.230 nan 0.000 0.603 108 A N 1.447 124.257 122.820 -0.017 0.000 1.877 108 A HA -0.137 4.180 4.320 -0.005 0.000 0.216 108 A C 1.204 178.782 177.584 -0.010 0.000 1.186 108 A CA 1.691 53.719 52.037 -0.014 0.000 0.620 108 A CB -0.265 18.727 19.000 -0.013 0.000 0.822 108 A HN 0.709 nan 8.150 nan 0.000 0.443 109 N N -0.542 118.153 118.700 -0.008 0.000 2.751 109 N HA 0.253 4.990 4.740 -0.005 0.000 0.234 109 N C -3.154 172.354 175.510 -0.004 0.000 1.403 109 N CA -0.898 52.148 53.050 -0.006 0.000 0.747 109 N CB 0.994 39.478 38.487 -0.005 0.000 1.326 109 N HN 0.008 nan 8.380 nan 0.000 0.532 110 P HA 0.279 nan 4.420 nan 0.000 0.296 110 P C -0.187 177.113 177.300 0.000 0.000 1.295 110 P CA -0.245 62.855 63.100 -0.001 0.000 0.754 110 P CB 0.422 32.121 31.700 -0.000 0.000 1.311 111 A N -0.554 122.267 122.820 0.002 0.000 2.257 111 A HA 0.580 4.897 4.320 -0.005 0.000 0.290 111 A C 0.092 177.676 177.584 -0.000 0.000 1.201 111 A CA -0.044 51.994 52.037 0.001 0.000 0.863 111 A CB -0.439 18.563 19.000 0.004 0.000 1.256 111 A HN 0.434 nan 8.150 nan 0.000 0.506 112 A N -0.691 122.128 122.820 -0.002 0.000 3.026 112 A HA 0.494 4.811 4.320 -0.005 0.000 0.272 112 A C 0.997 178.579 177.584 -0.004 0.000 1.782 112 A CA 0.528 52.562 52.037 -0.005 0.000 1.451 112 A CB -1.632 17.364 19.000 -0.007 0.000 1.081 112 A HN 2.465 nan 8.150 nan 0.000 0.611 113 G N 0.169 108.968 108.800 -0.001 0.000 2.240 113 G HA2 -0.039 3.918 3.960 -0.005 0.000 0.181 113 G HA3 -0.039 3.918 3.960 -0.005 0.000 0.181 113 G C 0.103 175.008 174.900 0.009 0.000 1.028 113 G CA -0.073 45.029 45.100 0.002 0.000 0.760 113 G HN 1.390 nan 8.290 nan 0.000 0.508 114 S N 0.192 115.898 115.700 0.010 0.000 2.499 114 S HA 0.665 5.132 4.470 -0.005 0.000 0.275 114 S C 0.294 174.906 174.600 0.020 0.000 1.257 114 S CA -0.638 57.572 58.200 0.016 0.000 1.050 114 S CB 2.460 65.669 63.200 0.014 0.000 0.937 114 S HN 0.799 nan 8.310 nan 0.000 0.490 115 V N 4.838 124.771 119.914 0.031 0.000 2.461 115 V HA 0.378 4.495 4.120 -0.005 0.000 0.275 115 V C 0.097 176.220 176.094 0.047 0.000 1.047 115 V CA -0.397 61.928 62.300 0.042 0.000 0.955 115 V CB 0.246 32.103 31.823 0.057 0.000 0.988 115 V HN 0.852 nan 8.190 nan 0.000 0.471 116 I N 5.607 126.202 120.570 0.041 0.000 2.465 116 I HA 0.446 4.613 4.170 -0.005 0.000 0.291 116 I C -0.863 175.282 176.117 0.047 0.000 1.014 116 I CA -0.744 60.578 61.300 0.036 0.000 1.093 116 I CB 2.045 40.049 38.000 0.006 0.000 1.267 116 I HN 0.422 nan 8.210 nan 0.000 0.431 117 L N 7.482 128.746 121.223 0.070 0.000 2.305 117 L HA 0.553 4.891 4.340 -0.005 0.000 0.284 117 L C -0.682 176.147 176.870 -0.068 0.000 1.013 117 L CA -0.203 54.694 54.840 0.094 0.000 0.819 117 L CB 1.122 43.343 42.059 0.269 0.000 1.227 117 L HN 0.415 nan 8.230 nan 0.000 0.417 118 L N 2.442 123.621 121.223 -0.074 0.000 2.453 118 L HA 0.408 4.745 4.340 -0.005 0.000 0.261 118 L C 0.457 177.225 176.870 -0.170 0.000 1.179 118 L CA -0.653 54.087 54.840 -0.167 0.000 0.813 118 L CB 0.558 42.563 42.059 -0.091 0.000 1.110 118 L HN 0.617 nan 8.230 nan 0.000 0.466 119 E N 1.622 121.675 120.200 -0.245 0.000 2.371 119 E HA -0.001 4.347 4.350 -0.005 0.000 0.257 119 E C -0.126 176.432 176.600 -0.070 0.000 1.134 119 E CA -0.465 55.877 56.400 -0.097 0.000 0.919 119 E CB 0.527 30.196 29.700 -0.052 0.000 1.025 119 E HN 0.463 nan 8.360 nan 0.000 0.438 120 N N 2.876 121.440 118.700 -0.227 0.000 2.411 120 N HA -0.088 4.649 4.740 -0.005 0.000 0.265 120 N C 0.723 176.066 175.510 -0.279 0.000 1.266 120 N CA 0.473 53.309 53.050 -0.357 0.000 0.889 120 N CB 0.260 38.306 38.487 -0.735 0.000 1.069 120 N HN 0.655 nan 8.380 nan 0.000 0.476 121 L N 3.712 124.920 121.223 -0.026 0.000 2.083 121 L HA -0.116 4.221 4.340 -0.005 0.000 0.209 121 L C 2.061 179.017 176.870 0.144 0.000 1.083 121 L CA 1.106 56.029 54.840 0.138 0.000 0.752 121 L CB -0.117 42.047 42.059 0.174 0.000 0.899 121 L HN 0.565 nan 8.230 nan 0.000 0.433 122 R N -1.074 119.452 120.500 0.044 0.000 2.307 122 R HA -0.058 4.279 4.340 -0.005 0.000 0.199 122 R C 1.850 178.265 176.300 0.191 0.000 1.000 122 R CA 0.306 56.437 56.100 0.051 0.000 1.023 122 R CB -0.078 30.221 30.300 -0.003 0.000 0.908 122 R HN 0.211 nan 8.270 nan 0.000 0.473 123 F N 0.385 120.361 119.950 0.044 0.000 2.333 123 F HA -0.070 4.455 4.527 -0.004 0.000 0.300 123 F C 0.638 176.325 175.800 -0.190 0.000 1.083 123 F CA 0.617 58.581 58.000 -0.059 0.000 1.395 123 F CB -0.670 38.289 39.000 -0.070 0.000 1.056 123 F HN 0.025 nan 8.300 nan 0.000 0.529 124 H N -1.990 117.157 119.070 0.129 0.000 2.459 124 H HA 0.268 4.821 4.556 -0.005 0.000 0.332 124 H C 0.935 176.142 175.328 -0.201 0.000 1.094 124 H CA -0.368 55.650 56.048 -0.049 0.000 1.224 124 H CB 2.243 31.944 29.762 -0.103 0.000 1.449 124 H HN -0.219 nan 8.280 nan 0.000 0.484 125 V N 2.921 122.785 119.914 -0.084 0.000 2.759 125 V HA -0.182 3.936 4.120 -0.005 0.000 0.256 125 V C 1.177 177.124 176.094 -0.244 0.000 1.080 125 V CA 1.803 64.019 62.300 -0.140 0.000 1.101 125 V CB -0.222 31.543 31.823 -0.096 0.000 0.698 125 V HN 0.755 nan 8.190 nan 0.000 0.477 126 E N -0.000 119.968 120.200 -0.387 0.000 2.265 126 E HA -0.218 4.129 4.350 -0.005 0.000 0.196 126 E C 1.965 178.210 176.600 -0.592 0.000 0.996 126 E CA 1.183 57.258 56.400 -0.541 0.000 0.832 126 E CB -0.150 29.107 29.700 -0.739 0.000 0.756 126 E HN 0.732 nan 8.360 nan 0.000 0.491 127 E N 1.311 121.141 120.200 -0.618 0.000 2.031 127 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 127 E C 1.324 177.742 176.600 -0.303 0.000 0.994 127 E CA 1.555 57.776 56.400 -0.299 0.000 0.800 127 E CB 0.004 29.617 29.700 -0.144 0.000 0.752 127 E HN 0.308 nan 8.360 nan 0.000 0.447 128 E N -1.455 118.485 120.200 -0.433 0.000 2.442 128 E HA 0.131 4.478 4.350 -0.005 0.000 0.195 128 E C 1.008 177.430 176.600 -0.297 0.000 1.030 128 E CA 0.372 56.402 56.400 -0.615 0.000 0.869 128 E CB 0.294 29.623 29.700 -0.619 0.000 0.857 128 E HN 0.480 nan 8.360 nan 0.000 0.505 129 G N 2.384 111.053 108.800 -0.219 0.000 2.205 129 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.261 129 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.261 129 G C 0.237 175.067 174.900 -0.116 0.000 0.980 129 G CA 1.065 46.083 45.100 -0.138 0.000 0.632 129 G HN 0.366 nan 8.290 nan 0.000 0.533 130 K N -1.549 118.769 120.400 -0.136 0.000 2.575 130 K HA 0.749 5.066 4.320 -0.005 0.000 0.279 130 K C 0.001 176.536 176.600 -0.110 0.000 0.969 130 K CA -0.395 55.831 56.287 -0.102 0.000 0.868 130 K CB 1.508 33.962 32.500 -0.077 0.000 1.457 130 K HN 1.379 nan 8.250 nan 0.000 0.426 131 G N 0.873 109.625 108.800 -0.080 0.000 2.510 131 G HA2 0.355 4.312 3.960 -0.005 0.000 0.277 131 G HA3 0.355 4.312 3.960 -0.005 0.000 0.277 131 G C -1.782 173.089 174.900 -0.047 0.000 1.223 131 G CA -0.896 44.162 45.100 -0.069 0.000 0.887 131 G HN 0.410 nan 8.290 nan 0.000 0.485 132 K N 0.993 121.370 120.400 -0.038 0.000 2.378 132 K HA 0.438 4.755 4.320 -0.005 0.000 0.252 132 K C -1.102 175.481 176.600 -0.029 0.000 0.931 132 K CA -0.733 55.537 56.287 -0.028 0.000 0.794 132 K CB 2.339 34.828 32.500 -0.018 0.000 1.181 132 K HN 0.740 nan 8.250 nan 0.000 0.425 133 D N 0.727 121.111 120.400 -0.027 0.000 2.411 133 D HA 0.116 4.754 4.640 -0.005 0.000 0.251 133 D C 0.870 177.155 176.300 -0.025 0.000 1.201 133 D CA -0.481 53.502 54.000 -0.028 0.000 0.996 133 D CB 0.656 41.440 40.800 -0.026 0.000 1.101 133 D HN 0.428 nan 8.370 nan 0.000 0.504 134 A N -0.034 122.768 122.820 -0.029 0.000 2.070 134 A HA -0.092 4.226 4.320 -0.005 0.000 0.220 134 A C 1.836 179.407 177.584 -0.021 0.000 1.159 134 A CA 1.302 53.321 52.037 -0.029 0.000 0.656 134 A CB -0.706 18.273 19.000 -0.034 0.000 0.800 134 A HN 0.477 nan 8.150 nan 0.000 0.453 135 S N -1.297 114.392 115.700 -0.018 0.000 2.631 135 S HA 0.372 4.840 4.470 -0.005 0.000 0.217 135 S C 1.332 175.925 174.600 -0.012 0.000 0.958 135 S CA 0.592 58.784 58.200 -0.014 0.000 0.920 135 S CB 0.000 63.192 63.200 -0.013 0.000 0.776 135 S HN 1.607 nan 8.310 nan 0.000 0.517 136 G N 2.051 110.844 108.800 -0.012 0.000 2.143 136 G HA2 -0.261 3.697 3.960 -0.005 0.000 0.248 136 G HA3 -0.261 3.697 3.960 -0.005 0.000 0.248 136 G C -0.328 174.566 174.900 -0.010 0.000 0.991 136 G CA -0.299 44.796 45.100 -0.009 0.000 0.689 136 G HN 0.576 nan 8.290 nan 0.000 0.522 137 N N 0.295 118.987 118.700 -0.013 0.000 2.479 137 N HA 0.428 5.165 4.740 -0.005 0.000 0.285 137 N C 0.129 175.628 175.510 -0.018 0.000 1.075 137 N CA -0.594 52.447 53.050 -0.014 0.000 0.967 137 N CB 0.815 39.294 38.487 -0.014 0.000 1.137 137 N HN 0.177 nan 8.380 nan 0.000 0.472 138 K N 1.505 121.894 120.400 -0.017 0.000 2.416 138 K HA 0.149 4.467 4.320 -0.005 0.000 0.283 138 K C -0.351 176.234 176.600 -0.024 0.000 1.037 138 K CA -0.167 56.107 56.287 -0.022 0.000 0.995 138 K CB 0.413 32.901 32.500 -0.020 0.000 0.938 138 K HN 0.318 nan 8.250 nan 0.000 0.475 139 V N -0.198 119.698 119.914 -0.030 0.000 2.914 139 V HA 0.545 4.663 4.120 -0.005 0.000 0.314 139 V C -0.782 175.288 176.094 -0.040 0.000 1.084 139 V CA -1.192 61.089 62.300 -0.032 0.000 0.963 139 V CB 2.057 33.860 31.823 -0.032 0.000 1.025 139 V HN 0.462 nan 8.190 nan 0.000 0.432 140 K N 2.149 122.527 120.400 -0.037 0.000 2.206 140 K HA 0.790 5.107 4.320 -0.005 0.000 0.264 140 K C 0.125 176.699 176.600 -0.045 0.000 0.967 140 K CA -0.125 56.137 56.287 -0.042 0.000 0.844 140 K CB 1.958 34.439 32.500 -0.032 0.000 1.099 140 K HN 1.157 nan 8.250 nan 0.000 0.441 141 A N 3.046 125.831 122.820 -0.058 0.000 2.366 141 A HA 0.174 4.491 4.320 -0.005 0.000 0.249 141 A C -0.228 177.331 177.584 -0.043 0.000 1.084 141 A CA -0.112 51.888 52.037 -0.061 0.000 0.794 141 A CB 0.178 19.124 19.000 -0.091 0.000 1.034 141 A HN 0.688 nan 8.150 nan 0.000 0.491 142 E N 1.357 121.536 120.200 -0.034 0.000 2.216 142 E HA 0.264 4.611 4.350 -0.005 0.000 0.279 142 E C -1.933 174.658 176.600 -0.015 0.000 0.997 142 E CA -1.756 54.631 56.400 -0.021 0.000 0.817 142 E CB 1.102 30.794 29.700 -0.013 0.000 1.096 142 E HN 0.377 nan 8.360 nan 0.000 0.393 143 P HA -0.220 nan 4.420 nan 0.000 0.215 143 P C 0.998 178.300 177.300 0.003 0.000 1.153 143 P CA 1.307 64.404 63.100 -0.005 0.000 0.853 143 P CB 0.205 31.902 31.700 -0.005 0.000 0.788 144 A N 0.301 123.123 122.820 0.003 0.000 1.902 144 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 144 A C 2.113 179.708 177.584 0.018 0.000 1.181 144 A CA 1.618 53.661 52.037 0.009 0.000 0.623 144 A CB -0.997 18.006 19.000 0.006 0.000 0.818 144 A HN 0.121 nan 8.150 nan 0.000 0.443 145 K N -0.549 119.861 120.400 0.017 0.000 2.097 145 K HA -0.041 4.277 4.320 -0.005 0.000 0.205 145 K C 1.824 178.451 176.600 0.046 0.000 1.050 145 K CA 1.335 57.639 56.287 0.029 0.000 0.938 145 K CB -0.375 32.133 32.500 0.014 0.000 0.718 145 K HN 0.525 nan 8.250 nan 0.000 0.442 146 I N 1.455 122.037 120.570 0.021 0.000 2.226 146 I HA -0.245 3.923 4.170 -0.005 0.000 0.245 146 I C 2.355 178.528 176.117 0.093 0.000 1.100 146 I CA 1.167 62.490 61.300 0.039 0.000 1.374 146 I CB -0.094 37.907 38.000 0.002 0.000 1.057 146 I HN 0.098 nan 8.210 nan 0.000 0.413 147 E N 0.725 120.958 120.200 0.054 0.000 2.077 147 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 147 E C 2.320 178.948 176.600 0.046 0.000 0.989 147 E CA 1.432 57.857 56.400 0.041 0.000 0.800 147 E CB -0.380 29.331 29.700 0.017 0.000 0.746 147 E HN 0.495 nan 8.360 nan 0.000 0.452 148 A N 0.495 123.348 122.820 0.056 0.000 1.933 148 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 148 A C 2.120 179.740 177.584 0.060 0.000 1.175 148 A CA 1.210 53.273 52.037 0.044 0.000 0.628 148 A CB -0.795 18.232 19.000 0.045 0.000 0.814 148 A HN 0.301 nan 8.150 nan 0.000 0.444 149 F N 0.595 120.512 119.950 -0.056 0.000 2.134 149 F HA -0.156 4.368 4.527 -0.005 0.000 0.299 149 F C 2.346 178.097 175.800 -0.082 0.000 1.097 149 F CA 1.908 59.856 58.000 -0.086 0.000 1.264 149 F CB -0.187 38.761 39.000 -0.087 0.000 1.001 149 F HN 0.103 nan 8.300 nan 0.000 0.479 150 R N 0.073 120.600 120.500 0.045 0.000 2.096 150 R HA -0.098 4.239 4.340 -0.005 0.000 0.235 150 R C 2.476 178.692 176.300 -0.141 0.000 1.127 150 R CA 1.116 57.173 56.100 -0.073 0.000 0.968 150 R CB -0.735 29.577 30.300 0.020 0.000 0.861 150 R HN 0.408 nan 8.270 nan 0.000 0.440 151 A N 0.023 122.786 122.820 -0.095 0.000 1.902 151 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 151 A C 2.159 179.666 177.584 -0.128 0.000 1.181 151 A CA 1.807 53.788 52.037 -0.093 0.000 0.623 151 A CB -0.625 18.342 19.000 -0.056 0.000 0.818 151 A HN 0.287 nan 8.150 nan 0.000 0.443 152 S N -0.611 114.988 115.700 -0.169 0.000 2.382 152 S HA -0.069 4.399 4.470 -0.005 0.000 0.228 152 S C 1.881 176.342 174.600 -0.233 0.000 1.027 152 S CA 1.284 59.369 58.200 -0.191 0.000 0.991 152 S CB -0.467 62.609 63.200 -0.207 0.000 0.823 152 S HN 0.500 nan 8.310 nan 0.000 0.469 153 L N 0.782 121.806 121.223 -0.332 0.000 2.131 153 L HA -0.072 4.266 4.340 -0.005 0.000 0.210 153 L C 2.628 179.401 176.870 -0.162 0.000 1.092 153 L CA 1.067 55.741 54.840 -0.276 0.000 0.759 153 L CB -0.512 41.341 42.059 -0.344 0.000 0.903 153 L HN 0.290 nan 8.230 nan 0.000 0.435 154 S N -0.257 115.352 115.700 -0.152 0.000 2.382 154 S HA -0.142 4.326 4.470 -0.005 0.000 0.228 154 S C 1.829 176.385 174.600 -0.072 0.000 1.027 154 S CA 1.084 59.220 58.200 -0.106 0.000 0.991 154 S CB -0.083 63.056 63.200 -0.103 0.000 0.823 154 S HN 0.385 nan 8.310 nan 0.000 0.469 155 K N 1.334 121.688 120.400 -0.077 0.000 2.283 155 K HA 0.055 4.372 4.320 -0.005 0.000 0.202 155 K C 1.657 178.228 176.600 -0.048 0.000 1.048 155 K CA 0.636 56.889 56.287 -0.057 0.000 0.948 155 K CB -0.422 32.043 32.500 -0.058 0.000 0.742 155 K HN 0.414 nan 8.250 nan 0.000 0.458 156 L N 0.445 121.635 121.223 -0.056 0.000 2.465 156 L HA -0.004 4.333 4.340 -0.005 0.000 0.224 156 L C 1.133 177.988 176.870 -0.024 0.000 1.145 156 L CA 0.248 55.061 54.840 -0.044 0.000 0.834 156 L CB -0.408 41.618 42.059 -0.056 0.000 0.944 156 L HN 0.101 nan 8.230 nan 0.000 0.451 157 G N -1.568 107.223 108.800 -0.016 0.000 2.706 157 G HA2 0.286 4.244 3.960 -0.005 0.000 0.297 157 G HA3 0.286 4.244 3.960 -0.005 0.000 0.297 157 G C -0.455 174.447 174.900 0.004 0.000 1.403 157 G CA -0.431 44.670 45.100 0.002 0.000 0.954 157 G HN -0.182 nan 8.290 nan 0.000 0.500 158 D N -0.771 119.633 120.400 0.007 0.000 2.103 158 D HA -0.037 4.601 4.640 -0.005 0.000 0.199 158 D C 1.516 177.829 176.300 0.022 0.000 0.978 158 D CA 1.889 55.894 54.000 0.009 0.000 0.829 158 D CB 0.232 41.036 40.800 0.006 0.000 0.981 158 D HN 0.464 nan 8.370 nan 0.000 0.464 159 V N -2.554 117.382 119.914 0.036 0.000 3.040 159 V HA 0.606 4.723 4.120 -0.005 0.000 0.312 159 V C -1.250 174.906 176.094 0.103 0.000 1.115 159 V CA -1.182 61.155 62.300 0.062 0.000 0.998 159 V CB 2.255 34.102 31.823 0.039 0.000 1.042 159 V HN 0.078 nan 8.190 nan 0.000 0.433 160 Y N 1.630 121.912 120.300 -0.029 0.000 2.409 160 Y HA 0.839 5.386 4.550 -0.005 0.000 0.343 160 Y C -1.040 174.837 175.900 -0.038 0.000 0.973 160 Y CA -0.835 57.244 58.100 -0.035 0.000 1.064 160 Y CB 2.160 40.599 38.460 -0.034 0.000 1.207 160 Y HN 0.685 nan 8.280 nan 0.000 0.452 161 V N 6.265 125.760 119.914 -0.698 0.000 2.638 161 V HA 0.330 4.447 4.120 -0.005 0.000 0.306 161 V C -1.044 174.576 176.094 -0.790 0.000 1.052 161 V CA -1.037 60.916 62.300 -0.579 0.000 0.885 161 V CB 1.845 33.472 31.823 -0.327 0.000 0.999 161 V HN 0.804 nan 8.190 nan 0.000 0.424 162 N N 2.815 121.208 118.700 -0.512 0.000 2.469 162 N HA 0.291 5.028 4.740 -0.005 0.000 0.253 162 N C -0.335 175.090 175.510 -0.142 0.000 0.970 162 N CA -0.149 52.724 53.050 -0.296 0.000 0.940 162 N CB 1.826 40.265 38.487 -0.080 0.000 1.128 162 N HN 0.700 nan 8.380 nan 0.000 0.503 163 D N 1.913 122.239 120.400 -0.122 0.000 2.395 163 D HA 0.236 4.873 4.640 -0.005 0.000 0.213 163 D C 0.041 176.363 176.300 0.038 0.000 1.110 163 D CA -0.033 53.945 54.000 -0.036 0.000 0.835 163 D CB 0.292 41.056 40.800 -0.060 0.000 0.965 163 D HN 0.545 nan 8.370 nan 0.000 0.505 164 A N 0.614 123.449 122.820 0.025 0.000 3.091 164 A HA 0.146 4.463 4.320 -0.005 0.000 0.264 164 A C 0.961 178.619 177.584 0.123 0.000 1.673 164 A CA -0.490 51.581 52.037 0.056 0.000 1.362 164 A CB -1.178 17.831 19.000 0.015 0.000 1.137 164 A HN 0.288 nan 8.150 nan 0.000 0.617 165 F N 1.801 121.788 119.950 0.061 0.000 2.126 165 F HA -0.085 4.440 4.527 -0.004 0.000 0.299 165 F C 1.974 177.835 175.800 0.102 0.000 1.096 165 F CA 2.196 60.247 58.000 0.085 0.000 1.255 165 F CB -0.463 38.601 39.000 0.108 0.000 0.997 165 F HN 0.399 nan 8.300 nan 0.000 0.479 166 G N -1.521 107.227 108.800 -0.086 0.000 2.498 166 G HA2 -0.151 3.807 3.960 -0.005 0.000 0.219 166 G HA3 -0.151 3.807 3.960 -0.005 0.000 0.219 166 G C 1.188 176.098 174.900 0.018 0.000 1.119 166 G CA 1.275 46.297 45.100 -0.129 0.000 0.766 166 G HN 0.425 nan 8.290 nan 0.000 0.552 167 T N 0.254 114.828 114.554 0.034 0.000 3.129 167 T HA 0.454 4.802 4.350 -0.005 0.000 0.267 167 T C 2.190 176.855 174.700 -0.058 0.000 1.018 167 T CA 0.329 62.445 62.100 0.027 0.000 0.903 167 T CB 0.766 69.694 68.868 0.099 0.000 1.067 167 T HN 0.275 nan 8.240 nan 0.000 0.549 168 A N 2.051 124.865 122.820 -0.009 0.000 2.067 168 A HA -0.115 4.202 4.320 -0.005 0.000 0.219 168 A C 1.941 179.525 177.584 0.001 0.000 1.158 168 A CA 1.031 53.057 52.037 -0.018 0.000 0.661 168 A CB -0.581 18.400 19.000 -0.032 0.000 0.801 168 A HN 0.713 nan 8.150 nan 0.000 0.452 169 H N -1.124 117.830 119.070 -0.193 0.000 2.547 169 H HA 0.192 4.746 4.556 -0.004 0.000 0.266 169 H C -0.259 174.952 175.328 -0.194 0.000 0.988 169 H CA 0.059 56.007 56.048 -0.167 0.000 1.147 169 H CB -0.207 29.457 29.762 -0.164 0.000 1.365 169 H HN 0.147 nan 8.280 nan 0.000 0.589 170 R N 1.300 121.470 120.500 -0.551 0.000 2.265 170 R HA 0.469 4.806 4.340 -0.005 0.000 0.328 170 R C -0.337 175.653 176.300 -0.516 0.000 0.969 170 R CA -0.297 55.348 56.100 -0.758 0.000 0.832 170 R CB 1.399 30.965 30.300 -1.224 0.000 1.139 170 R HN 0.263 nan 8.270 nan 0.000 0.457 171 A N 4.853 127.486 122.820 -0.310 0.000 3.118 171 A HA 0.169 4.487 4.320 -0.005 0.000 0.256 171 A C -0.175 177.440 177.584 0.052 0.000 1.667 171 A CA -0.223 51.753 52.037 -0.100 0.000 1.338 171 A CB -0.681 18.298 19.000 -0.036 0.000 1.127 171 A HN 0.709 nan 8.150 nan 0.000 0.634 172 H N -0.491 118.546 119.070 -0.056 0.000 2.499 172 H HA 0.236 4.789 4.556 -0.004 0.000 0.352 172 H C 1.139 176.472 175.328 0.009 0.000 1.237 172 H CA -0.627 55.397 56.048 -0.040 0.000 1.343 172 H CB 1.295 31.017 29.762 -0.066 0.000 1.578 172 H HN 0.448 nan 8.280 nan 0.000 0.577 173 S N 0.485 116.289 115.700 0.174 0.000 2.383 173 S HA -0.215 4.252 4.470 -0.005 0.000 0.229 173 S C 2.189 176.871 174.600 0.138 0.000 1.030 173 S CA 1.542 59.844 58.200 0.171 0.000 1.002 173 S CB -0.274 63.117 63.200 0.317 0.000 0.829 173 S HN 0.755 nan 8.310 nan 0.000 0.467 174 S N 0.585 116.391 115.700 0.176 0.000 2.515 174 S HA 0.126 4.594 4.470 -0.005 0.000 0.231 174 S C 1.540 176.214 174.600 0.125 0.000 0.987 174 S CA 0.528 58.803 58.200 0.126 0.000 0.936 174 S CB -0.217 63.077 63.200 0.156 0.000 0.766 174 S HN 0.330 nan 8.310 nan 0.000 0.528 175 M N 0.839 120.502 119.600 0.104 0.000 2.571 175 M HA 0.264 4.741 4.480 -0.005 0.000 0.259 175 M C 1.557 177.888 176.300 0.051 0.000 1.205 175 M CA 0.697 56.058 55.300 0.102 0.000 1.138 175 M CB 0.579 33.205 32.600 0.043 0.000 1.329 175 M HN 0.422 nan 8.290 nan 0.000 0.503 176 V N -4.382 115.537 119.914 0.009 0.000 3.398 176 V HA 0.539 4.657 4.120 -0.005 0.000 0.298 176 V C 1.150 177.212 176.094 -0.054 0.000 1.496 176 V CA 0.517 62.807 62.300 -0.017 0.000 1.044 176 V CB -0.106 31.715 31.823 -0.003 0.000 0.880 176 V HN 0.288 nan 8.190 nan 0.000 0.443 177 G N 0.263 109.021 108.800 -0.070 0.000 3.228 177 G HA2 0.335 4.292 3.960 -0.005 0.000 0.245 177 G HA3 0.335 4.292 3.960 -0.005 0.000 0.245 177 G C 0.230 175.042 174.900 -0.147 0.000 1.051 177 G CA 0.312 45.368 45.100 -0.072 0.000 0.809 177 G HN 0.355 nan 8.290 nan 0.000 0.531 178 V N 2.707 122.449 119.914 -0.286 0.000 2.299 178 V HA 0.174 4.291 4.120 -0.005 0.000 0.255 178 V C -0.438 175.448 176.094 -0.348 0.000 1.100 178 V CA -0.945 61.124 62.300 -0.384 0.000 0.938 178 V CB 0.236 31.632 31.823 -0.712 0.000 1.139 178 V HN 0.193 nan 8.190 nan 0.000 0.490 179 N N 5.868 124.449 118.700 -0.198 0.000 3.124 179 N HA 0.337 5.075 4.740 -0.005 0.000 0.284 179 N C -0.421 175.029 175.510 -0.101 0.000 1.209 179 N CA 0.114 53.084 53.050 -0.135 0.000 1.149 179 N CB 0.599 39.033 38.487 -0.089 0.000 1.434 179 N HN 0.551 nan 8.380 nan 0.000 0.529 180 L N 0.601 121.764 121.223 -0.100 0.000 2.365 180 L HA 0.423 4.760 4.340 -0.005 0.000 0.267 180 L C -0.923 175.936 176.870 -0.018 0.000 1.033 180 L CA -1.868 52.946 54.840 -0.043 0.000 0.802 180 L CB 1.066 43.119 42.059 -0.010 0.000 1.267 180 L HN 0.022 nan 8.230 nan 0.000 0.457 181 P HA -0.078 nan 4.420 nan 0.000 0.216 181 P C -0.502 176.807 177.300 0.016 0.000 1.153 181 P CA 1.191 64.293 63.100 0.003 0.000 0.848 181 P CB 0.295 31.997 31.700 0.004 0.000 0.787 182 Q N -0.113 119.705 119.800 0.031 0.000 2.333 182 Q HA 0.356 4.693 4.340 -0.005 0.000 0.265 182 Q C -0.601 175.451 176.000 0.087 0.000 0.989 182 Q CA -0.416 55.414 55.803 0.045 0.000 0.842 182 Q CB 1.770 30.529 28.738 0.036 0.000 1.262 182 Q HN 0.033 nan 8.270 nan 0.000 0.451 183 K N 1.537 122.000 120.400 0.105 0.000 2.483 183 K HA 0.695 5.013 4.320 -0.005 0.000 0.256 183 K C -1.220 175.454 176.600 0.123 0.000 0.961 183 K CA -0.438 55.973 56.287 0.208 0.000 0.873 183 K CB 1.809 34.437 32.500 0.213 0.000 1.107 183 K HN 0.530 nan 8.250 nan 0.000 0.432 184 A N 1.868 124.723 122.820 0.058 0.000 2.365 184 A HA 0.729 5.046 4.320 -0.005 0.000 0.318 184 A C -0.058 177.489 177.584 -0.061 0.000 1.091 184 A CA -0.776 51.255 52.037 -0.009 0.000 0.763 184 A CB 1.346 20.322 19.000 -0.040 0.000 1.248 184 A HN 0.726 nan 8.150 nan 0.000 0.442 185 G N 0.886 109.666 108.800 -0.035 0.000 2.364 185 G HA2 0.490 4.447 3.960 -0.005 0.000 0.267 185 G HA3 0.490 4.447 3.960 -0.005 0.000 0.267 185 G C 0.491 175.343 174.900 -0.079 0.000 1.233 185 G CA 0.370 45.448 45.100 -0.037 0.000 0.885 185 G HN 1.098 nan 8.290 nan 0.000 0.490 186 G N 0.545 109.283 108.800 -0.104 0.000 2.616 186 G HA2 0.352 4.309 3.960 -0.005 0.000 0.268 186 G HA3 0.352 4.309 3.960 -0.005 0.000 0.268 186 G C 0.662 175.557 174.900 -0.009 0.000 1.213 186 G CA -0.515 44.487 45.100 -0.163 0.000 0.926 186 G HN 0.376 nan 8.290 nan 0.000 0.523 187 F N -0.390 119.492 119.950 -0.113 0.000 2.171 187 F HA -0.032 4.493 4.527 -0.003 0.000 0.300 187 F C 2.501 178.268 175.800 -0.054 0.000 1.090 187 F CA 0.423 58.363 58.000 -0.101 0.000 1.293 187 F CB -0.808 38.127 39.000 -0.108 0.000 1.013 187 F HN 0.264 nan 8.300 nan 0.000 0.486 188 L N -0.607 120.717 121.223 0.169 0.000 2.083 188 L HA -0.197 4.140 4.340 -0.005 0.000 0.209 188 L C 2.325 179.236 176.870 0.069 0.000 1.083 188 L CA 1.491 56.398 54.840 0.111 0.000 0.752 188 L CB -0.766 41.369 42.059 0.128 0.000 0.899 188 L HN 0.107 nan 8.230 nan 0.000 0.433 189 M N -0.231 119.424 119.600 0.091 0.000 2.067 189 M HA -0.216 4.261 4.480 -0.005 0.000 0.260 189 M C 2.334 178.662 176.300 0.046 0.000 1.069 189 M CA 2.032 57.394 55.300 0.104 0.000 1.117 189 M CB -0.543 32.120 32.600 0.106 0.000 1.334 189 M HN 0.243 nan 8.290 nan 0.000 0.407 190 K N -0.328 120.100 120.400 0.048 0.000 2.032 190 K HA -0.253 4.064 4.320 -0.005 0.000 0.209 190 K C 2.201 178.782 176.600 -0.031 0.000 1.048 190 K CA 1.889 58.188 56.287 0.020 0.000 0.927 190 K CB -0.308 32.215 32.500 0.039 0.000 0.712 190 K HN 0.377 nan 8.250 nan 0.000 0.441 191 K N 0.516 120.892 120.400 -0.039 0.000 2.057 191 K HA -0.165 4.152 4.320 -0.005 0.000 0.207 191 K C 1.811 178.348 176.600 -0.105 0.000 1.049 191 K CA 1.651 57.888 56.287 -0.084 0.000 0.931 191 K CB 0.045 32.513 32.500 -0.054 0.000 0.714 191 K HN 0.218 nan 8.250 nan 0.000 0.440 192 E N 0.806 120.893 120.200 -0.189 0.000 2.072 192 E HA -0.177 4.170 4.350 -0.005 0.000 0.191 192 E C 2.184 178.719 176.600 -0.107 0.000 0.985 192 E CA 0.984 57.182 56.400 -0.336 0.000 0.801 192 E CB -0.092 28.941 29.700 -1.112 0.000 0.750 192 E HN 0.385 nan 8.360 nan 0.000 0.452 193 L N 1.216 122.406 121.223 -0.055 0.000 2.083 193 L HA -0.185 4.152 4.340 -0.005 0.000 0.209 193 L C 2.026 178.941 176.870 0.075 0.000 1.083 193 L CA 0.992 55.891 54.840 0.098 0.000 0.752 193 L CB -0.491 41.621 42.059 0.089 0.000 0.899 193 L HN 0.100 nan 8.230 nan 0.000 0.433 194 N N -0.623 118.068 118.700 -0.017 0.000 2.142 194 N HA -0.184 4.553 4.740 -0.005 0.000 0.186 194 N C 1.726 177.163 175.510 -0.122 0.000 1.023 194 N CA 1.204 54.203 53.050 -0.084 0.000 0.852 194 N CB -0.405 37.990 38.487 -0.153 0.000 0.998 194 N HN 0.274 nan 8.380 nan 0.000 0.424 195 Y N -0.393 119.760 120.300 -0.245 0.000 2.163 195 Y HA -0.136 4.411 4.550 -0.006 0.000 0.288 195 Y C 1.774 177.491 175.900 -0.304 0.000 1.136 195 Y CA 1.157 59.047 58.100 -0.351 0.000 1.147 195 Y CB -0.219 37.869 38.460 -0.620 0.000 0.987 195 Y HN -0.028 nan 8.280 nan 0.000 0.509 196 F N -0.989 119.040 119.950 0.132 0.000 2.186 196 F HA -0.188 4.337 4.527 -0.003 0.000 0.299 196 F C 2.409 178.245 175.800 0.060 0.000 1.090 196 F CA 1.051 59.113 58.000 0.105 0.000 1.307 196 F CB -1.049 38.026 39.000 0.124 0.000 1.019 196 F HN 0.004 nan 8.300 nan 0.000 0.489 197 A N -0.214 122.714 122.820 0.179 0.000 1.877 197 A HA -0.197 4.120 4.320 -0.005 0.000 0.216 197 A C 2.360 179.961 177.584 0.029 0.000 1.186 197 A CA 1.605 53.700 52.037 0.096 0.000 0.620 197 A CB -0.644 18.392 19.000 0.060 0.000 0.822 197 A HN 0.215 nan 8.150 nan 0.000 0.443 198 K N -0.141 120.242 120.400 -0.028 0.000 2.057 198 K HA -0.101 4.216 4.320 -0.005 0.000 0.207 198 K C 2.173 178.713 176.600 -0.100 0.000 1.049 198 K CA 1.331 57.570 56.287 -0.080 0.000 0.931 198 K CB -0.348 32.067 32.500 -0.141 0.000 0.714 198 K HN 0.375 nan 8.250 nan 0.000 0.440 199 A N 1.319 124.081 122.820 -0.096 0.000 1.898 199 A HA -0.095 4.222 4.320 -0.005 0.000 0.216 199 A C 2.240 179.725 177.584 -0.165 0.000 1.181 199 A CA 1.111 53.020 52.037 -0.213 0.000 0.620 199 A CB -0.425 18.478 19.000 -0.161 0.000 0.819 199 A HN 0.274 nan 8.150 nan 0.000 0.442 200 L N -1.295 119.958 121.223 0.049 0.000 2.044 200 L HA -0.109 4.228 4.340 -0.005 0.000 0.205 200 L C 2.638 179.557 176.870 0.081 0.000 1.075 200 L CA 1.516 56.434 54.840 0.131 0.000 0.747 200 L CB -0.599 41.565 42.059 0.174 0.000 0.903 200 L HN 0.428 nan 8.230 nan 0.000 0.435 201 E N -0.680 119.545 120.200 0.042 0.000 2.046 201 E HA -0.124 4.223 4.350 -0.005 0.000 0.190 201 E C 0.882 177.484 176.600 0.003 0.000 0.982 201 E CA 0.994 57.409 56.400 0.026 0.000 0.800 201 E CB 0.284 29.995 29.700 0.019 0.000 0.756 201 E HN 0.122 nan 8.360 nan 0.000 0.449 202 S N 0.891 116.571 115.700 -0.033 0.000 2.300 202 S HA 0.224 4.691 4.470 -0.005 0.000 0.172 202 S C -2.718 171.825 174.600 -0.096 0.000 1.484 202 S CA -1.519 56.652 58.200 -0.048 0.000 1.265 202 S CB 0.572 63.745 63.200 -0.044 0.000 1.313 202 S HN -0.020 nan 8.310 nan 0.000 0.387 203 P HA 0.201 nan 4.420 nan 0.000 0.271 203 P C -0.328 176.885 177.300 -0.146 0.000 1.218 203 P CA -0.128 62.818 63.100 -0.256 0.000 0.780 203 P CB 0.537 31.980 31.700 -0.428 0.000 0.901 204 E N 2.783 122.893 120.200 -0.149 0.000 2.392 204 E HA 0.140 4.487 4.350 -0.005 0.000 0.264 204 E C 0.444 177.023 176.600 -0.035 0.000 1.024 204 E CA 0.288 56.642 56.400 -0.076 0.000 0.903 204 E CB 0.605 30.264 29.700 -0.068 0.000 0.963 204 E HN 0.383 nan 8.360 nan 0.000 0.432 205 R N 2.281 122.786 120.500 0.008 0.000 2.750 205 R HA 0.456 4.793 4.340 -0.005 0.000 0.281 205 R C -2.393 173.932 176.300 0.042 0.000 0.972 205 R CA -2.019 54.113 56.100 0.054 0.000 0.912 205 R CB 1.281 31.616 30.300 0.058 0.000 1.187 205 R HN 0.254 nan 8.270 nan 0.000 0.464 206 P HA 0.058 nan 4.420 nan 0.000 0.275 206 P C -1.030 176.367 177.300 0.162 0.000 1.227 206 P CA -0.221 62.931 63.100 0.086 0.000 0.781 206 P CB 0.367 32.097 31.700 0.050 0.000 0.906 207 F N 4.113 124.060 119.950 -0.005 0.000 2.385 207 F HA 0.416 4.938 4.527 -0.007 0.000 0.360 207 F C -0.932 174.862 175.800 -0.009 0.000 1.122 207 F CA -1.592 56.408 58.000 -0.001 0.000 1.090 207 F CB 0.187 39.193 39.000 0.010 0.000 1.150 207 F HN 0.110 nan 8.300 nan 0.000 0.472 208 L N 6.402 127.704 121.223 0.132 0.000 2.296 208 L HA 0.729 5.066 4.340 -0.005 0.000 0.286 208 L C -0.911 175.831 176.870 -0.212 0.000 1.023 208 L CA -0.540 54.232 54.840 -0.112 0.000 0.812 208 L CB 1.309 43.341 42.059 -0.046 0.000 1.223 208 L HN 0.778 nan 8.230 nan 0.000 0.421 209 A N 6.788 129.409 122.820 -0.332 0.000 2.304 209 A HA 0.660 4.977 4.320 -0.005 0.000 0.323 209 A C -0.565 176.917 177.584 -0.169 0.000 1.195 209 A CA -0.577 51.325 52.037 -0.226 0.000 0.826 209 A CB 0.642 19.476 19.000 -0.277 0.000 1.184 209 A HN 0.697 nan 8.150 nan 0.000 0.496 210 I N 4.068 124.573 120.570 -0.109 0.000 2.328 210 I HA 0.264 4.432 4.170 -0.005 0.000 0.287 210 I C -0.970 175.155 176.117 0.012 0.000 1.012 210 I CA -0.546 60.646 61.300 -0.179 0.000 1.195 210 I CB 1.133 38.849 38.000 -0.472 0.000 1.350 210 I HN 0.331 nan 8.210 nan 0.000 0.464 211 L N 6.101 127.295 121.223 -0.048 0.000 2.305 211 L HA 0.742 5.079 4.340 -0.005 0.000 0.284 211 L C 0.508 177.384 176.870 0.011 0.000 1.013 211 L CA 0.077 54.924 54.840 0.012 0.000 0.819 211 L CB 0.743 42.785 42.059 -0.029 0.000 1.227 211 L HN 0.822 nan 8.230 nan 0.000 0.417 212 G N 1.010 109.864 108.800 0.091 0.000 3.008 212 G HA2 0.643 4.600 3.960 -0.005 0.000 0.148 212 G HA3 0.643 4.600 3.960 -0.005 0.000 0.148 212 G C -0.007 174.963 174.900 0.117 0.000 1.184 212 G CA 0.332 45.494 45.100 0.104 0.000 1.087 212 G HN 0.930 nan 8.290 nan 0.000 0.602 213 G N -0.893 107.993 108.800 0.144 0.000 2.645 213 G HA2 0.280 4.237 3.960 -0.005 0.000 0.246 213 G HA3 0.280 4.237 3.960 -0.005 0.000 0.246 213 G C 1.073 176.044 174.900 0.118 0.000 1.322 213 G CA 1.376 46.548 45.100 0.120 0.000 0.898 213 G HN 1.936 nan 8.290 nan 0.000 0.573 214 A N -0.211 122.664 122.820 0.091 0.000 1.878 214 A HA 0.575 4.893 4.320 -0.005 0.000 0.215 214 A C 1.370 178.998 177.584 0.074 0.000 1.310 214 A CA 2.263 54.351 52.037 0.085 0.000 0.612 214 A CB -0.193 18.840 19.000 0.054 0.000 0.989 214 A HN 1.000 nan 8.150 nan 0.000 0.472 215 K N -0.568 119.860 120.400 0.046 0.000 2.098 215 K HA 0.489 4.806 4.320 -0.005 0.000 0.258 215 K C 0.165 176.785 176.600 0.032 0.000 0.973 215 K CA -0.292 56.013 56.287 0.029 0.000 0.898 215 K CB 1.728 34.232 32.500 0.007 0.000 1.057 215 K HN 0.015 nan 8.250 nan 0.000 0.447 216 V N 2.471 122.395 119.914 0.016 0.000 3.623 216 V HA 0.007 4.125 4.120 -0.005 0.000 0.271 216 V C 1.393 177.491 176.094 0.007 0.000 1.248 216 V CA 1.174 63.494 62.300 0.033 0.000 1.156 216 V CB -0.165 31.662 31.823 0.006 0.000 0.870 216 V HN 0.862 nan 8.190 nan 0.000 0.453 217 A N 1.003 123.817 122.820 -0.009 0.000 1.898 217 A HA -0.115 4.202 4.320 -0.005 0.000 0.214 217 A C 1.923 179.504 177.584 -0.005 0.000 1.183 217 A CA 1.599 53.626 52.037 -0.018 0.000 0.622 217 A CB -0.286 18.700 19.000 -0.023 0.000 0.824 217 A HN 0.560 nan 8.150 nan 0.000 0.444 218 D N 0.299 120.700 120.400 0.001 0.000 2.249 218 D HA -0.004 4.634 4.640 -0.005 0.000 0.205 218 D C 0.273 176.578 176.300 0.007 0.000 0.962 218 D CA 0.630 54.631 54.000 0.001 0.000 0.860 218 D CB -0.245 40.555 40.800 0.001 0.000 0.955 218 D HN 0.382 nan 8.370 nan 0.000 0.505 219 K N 0.558 120.969 120.400 0.018 0.000 2.222 219 K HA 0.323 4.640 4.320 -0.005 0.000 0.243 219 K C 0.180 176.803 176.600 0.040 0.000 1.160 219 K CA -0.100 56.204 56.287 0.028 0.000 1.090 219 K CB 1.182 33.705 32.500 0.039 0.000 1.694 219 K HN 0.054 nan 8.250 nan 0.000 0.361 220 I N 0.012 120.597 120.570 0.025 0.000 3.680 220 I HA -0.116 4.051 4.170 -0.005 0.000 0.261 220 I C 1.644 177.773 176.117 0.019 0.000 1.121 220 I CA 0.286 61.599 61.300 0.023 0.000 1.429 220 I CB 0.565 38.569 38.000 0.007 0.000 1.719 220 I HN 0.317 nan 8.210 nan 0.000 0.413 221 Q N 0.371 120.178 119.800 0.010 0.000 2.170 221 Q HA -0.196 4.141 4.340 -0.005 0.000 0.203 221 Q C 2.043 178.050 176.000 0.012 0.000 0.976 221 Q CA 2.028 57.836 55.803 0.009 0.000 0.858 221 Q CB -0.074 28.667 28.738 0.004 0.000 0.907 221 Q HN 0.470 nan 8.270 nan 0.000 0.433 222 L N 0.343 121.572 121.223 0.011 0.000 2.005 222 L HA -0.158 4.179 4.340 -0.005 0.000 0.207 222 L C 1.915 178.793 176.870 0.014 0.000 1.072 222 L CA 1.658 56.505 54.840 0.011 0.000 0.744 222 L CB -0.302 41.761 42.059 0.007 0.000 0.895 222 L HN 0.170 nan 8.230 nan 0.000 0.433 223 I N -0.126 120.457 120.570 0.021 0.000 2.252 223 I HA -0.288 3.879 4.170 -0.005 0.000 0.245 223 I C 2.282 178.410 176.117 0.020 0.000 1.102 223 I CA 1.550 62.863 61.300 0.021 0.000 1.385 223 I CB -0.482 37.550 38.000 0.054 0.000 1.064 223 I HN 0.434 nan 8.210 nan 0.000 0.414 224 N N 1.037 119.752 118.700 0.026 0.000 2.104 224 N HA -0.257 4.481 4.740 -0.005 0.000 0.190 224 N C 1.625 177.145 175.510 0.017 0.000 1.024 224 N CA 1.713 54.776 53.050 0.022 0.000 0.853 224 N CB -0.286 38.214 38.487 0.020 0.000 1.008 224 N HN 0.296 nan 8.380 nan 0.000 0.424 225 N N -0.913 117.798 118.700 0.018 0.000 2.106 225 N HA -0.133 4.604 4.740 -0.005 0.000 0.188 225 N C 1.367 176.891 175.510 0.023 0.000 1.029 225 N CA 0.963 54.027 53.050 0.023 0.000 0.848 225 N CB -0.034 38.470 38.487 0.028 0.000 1.007 225 N HN 0.195 nan 8.380 nan 0.000 0.423 226 M N 1.231 120.837 119.600 0.010 0.000 2.202 226 M HA -0.051 4.426 4.480 -0.005 0.000 0.262 226 M C 1.953 178.231 176.300 -0.037 0.000 1.063 226 M CA 0.860 56.149 55.300 -0.018 0.000 1.097 226 M CB -1.003 31.567 32.600 -0.050 0.000 1.382 226 M HN 0.234 nan 8.290 nan 0.000 0.413 227 L N -0.621 120.591 121.223 -0.019 0.000 2.362 227 L HA -0.199 4.138 4.340 -0.005 0.000 0.219 227 L C 1.332 178.199 176.870 -0.004 0.000 1.134 227 L CA 0.765 55.594 54.840 -0.018 0.000 0.807 227 L CB -0.473 41.585 42.059 -0.002 0.000 0.927 227 L HN 0.252 nan 8.230 nan 0.000 0.447 228 D N -0.548 119.859 120.400 0.011 0.000 2.350 228 D HA -0.039 4.598 4.640 -0.005 0.000 0.213 228 D C 1.734 178.059 176.300 0.043 0.000 1.031 228 D CA 0.509 54.524 54.000 0.025 0.000 0.861 228 D CB 0.427 41.245 40.800 0.030 0.000 0.926 228 D HN 0.288 nan 8.370 nan 0.000 0.520 229 K N 0.476 120.904 120.400 0.047 0.000 2.365 229 K HA 0.111 4.428 4.320 -0.005 0.000 0.195 229 K C 1.180 177.851 176.600 0.119 0.000 1.079 229 K CA 0.178 56.534 56.287 0.115 0.000 0.979 229 K CB 0.713 33.324 32.500 0.186 0.000 0.929 229 K HN 0.087 nan 8.250 nan 0.000 0.523 230 V N 0.101 119.981 119.914 -0.057 0.000 2.973 230 V HA 0.345 4.462 4.120 -0.005 0.000 0.314 230 V C 0.677 176.731 176.094 -0.067 0.000 1.066 230 V CA -0.692 61.491 62.300 -0.195 0.000 1.021 230 V CB 1.359 32.889 31.823 -0.489 0.000 1.076 230 V HN 0.031 nan 8.190 nan 0.000 0.462 231 N N 0.543 119.212 118.700 -0.051 0.000 2.415 231 N HA 0.191 4.929 4.740 -0.005 0.000 0.174 231 N C 0.097 175.575 175.510 -0.054 0.000 1.048 231 N CA 0.346 53.383 53.050 -0.021 0.000 0.895 231 N CB 0.819 39.321 38.487 0.024 0.000 1.036 231 N HN 0.799 nan 8.380 nan 0.000 0.449 232 E N 0.182 120.322 120.200 -0.100 0.000 2.383 232 E HA 0.431 4.778 4.350 -0.005 0.000 0.275 232 E C -1.211 175.292 176.600 -0.162 0.000 0.918 232 E CA -0.415 55.922 56.400 -0.105 0.000 0.764 232 E CB 3.158 32.811 29.700 -0.079 0.000 1.252 232 E HN -0.081 nan 8.360 nan 0.000 0.449 233 M N 3.416 122.929 119.600 -0.145 0.000 2.224 233 M HA 0.428 4.905 4.480 -0.005 0.000 0.281 233 M C -1.902 174.292 176.300 -0.178 0.000 1.025 233 M CA -0.480 54.716 55.300 -0.173 0.000 0.954 233 M CB 1.241 33.744 32.600 -0.162 0.000 1.639 233 M HN 0.539 nan 8.290 nan 0.000 0.461 234 I N 5.567 125.999 120.570 -0.230 0.000 2.395 234 I HA 0.322 4.489 4.170 -0.005 0.000 0.289 234 I C -0.535 175.418 176.117 -0.274 0.000 1.023 234 I CA -0.356 60.769 61.300 -0.292 0.000 1.350 234 I CB 1.094 38.785 38.000 -0.516 0.000 1.409 234 I HN 0.634 nan 8.210 nan 0.000 0.507 235 I N 6.102 126.521 120.570 -0.251 0.000 2.390 235 I HA 0.436 4.604 4.170 -0.005 0.000 0.283 235 I C 0.426 176.439 176.117 -0.174 0.000 1.016 235 I CA -0.161 60.980 61.300 -0.266 0.000 1.151 235 I CB 1.318 39.038 38.000 -0.466 0.000 1.293 235 I HN 0.637 nan 8.210 nan 0.000 0.458 236 G N 2.998 111.727 108.800 -0.117 0.000 3.140 236 G HA2 0.756 4.713 3.960 -0.005 0.000 0.271 236 G HA3 0.756 4.713 3.960 -0.005 0.000 0.271 236 G C 0.097 175.034 174.900 0.062 0.000 1.370 236 G CA -0.241 44.860 45.100 0.001 0.000 1.014 236 G HN 0.862 nan 8.290 nan 0.000 0.541 237 G N -0.764 108.125 108.800 0.150 0.000 2.566 237 G HA2 0.110 4.067 3.960 -0.005 0.000 0.280 237 G HA3 0.110 4.067 3.960 -0.005 0.000 0.280 237 G C 1.479 176.502 174.900 0.205 0.000 1.225 237 G CA 0.939 46.160 45.100 0.203 0.000 0.966 237 G HN 1.903 nan 8.290 nan 0.000 0.560 238 G N -0.461 108.484 108.800 0.242 0.000 2.432 238 G HA2 -0.020 3.937 3.960 -0.005 0.000 0.219 238 G HA3 -0.020 3.937 3.960 -0.005 0.000 0.219 238 G C 1.978 177.036 174.900 0.262 0.000 1.135 238 G CA 1.986 47.270 45.100 0.307 0.000 0.767 238 G HN 0.791 nan 8.290 nan 0.000 0.550 239 M N 0.964 120.654 119.600 0.151 0.000 2.213 239 M HA 0.051 4.528 4.480 -0.005 0.000 0.263 239 M C 2.939 179.333 176.300 0.158 0.000 1.062 239 M CA 1.315 56.701 55.300 0.143 0.000 1.105 239 M CB -0.396 32.265 32.600 0.101 0.000 1.385 239 M HN 0.233 nan 8.290 nan 0.000 0.417 240 A N 0.677 123.494 122.820 -0.004 0.000 1.978 240 A HA -0.132 4.185 4.320 -0.005 0.000 0.220 240 A C 1.840 179.415 177.584 -0.015 0.000 1.170 240 A CA 1.483 53.465 52.037 -0.092 0.000 0.636 240 A CB -0.990 17.869 19.000 -0.234 0.000 0.810 240 A HN 0.436 nan 8.150 nan 0.000 0.448 241 F N 0.513 120.582 119.950 0.200 0.000 2.171 241 F HA -0.123 4.402 4.527 -0.003 0.000 0.300 241 F C 2.693 178.644 175.800 0.251 0.000 1.090 241 F CA 1.671 59.775 58.000 0.173 0.000 1.293 241 F CB -1.170 37.896 39.000 0.111 0.000 1.013 241 F HN 0.116 nan 8.300 nan 0.000 0.486 242 T N 0.115 114.880 114.554 0.351 0.000 2.708 242 T HA -0.187 4.161 4.350 -0.005 0.000 0.266 242 T C 1.829 176.624 174.700 0.158 0.000 1.037 242 T CA 1.502 63.700 62.100 0.164 0.000 1.146 242 T CB -0.663 68.106 68.868 -0.166 0.000 0.865 242 T HN 0.110 nan 8.240 nan 0.000 0.435 243 F N 0.957 120.950 119.950 0.071 0.000 2.102 243 F HA 0.020 4.545 4.527 -0.003 0.000 0.298 243 F C 2.169 178.022 175.800 0.089 0.000 1.105 243 F CA 0.801 58.838 58.000 0.061 0.000 1.239 243 F CB -0.533 38.484 39.000 0.028 0.000 0.991 243 F HN 0.061 nan 8.300 nan 0.000 0.474 244 L N -0.087 121.308 121.223 0.287 0.000 2.046 244 L HA -0.233 4.104 4.340 -0.005 0.000 0.208 244 L C 2.521 179.504 176.870 0.187 0.000 1.077 244 L CA 1.411 56.379 54.840 0.213 0.000 0.747 244 L CB -0.685 41.492 42.059 0.196 0.000 0.896 244 L HN 0.062 nan 8.230 nan 0.000 0.432 245 K N 0.192 120.723 120.400 0.218 0.000 2.026 245 K HA -0.155 4.162 4.320 -0.005 0.000 0.208 245 K C 2.027 178.707 176.600 0.133 0.000 1.048 245 K CA 1.542 57.928 56.287 0.164 0.000 0.929 245 K CB -0.000 32.609 32.500 0.183 0.000 0.713 245 K HN 0.113 nan 8.250 nan 0.000 0.439 246 V N 1.778 121.784 119.914 0.155 0.000 2.270 246 V HA -0.248 3.870 4.120 -0.005 0.000 0.245 246 V C 2.377 178.514 176.094 0.071 0.000 1.043 246 V CA 1.556 63.913 62.300 0.094 0.000 1.014 246 V CB -0.368 31.484 31.823 0.048 0.000 0.645 246 V HN 0.270 nan 8.190 nan 0.000 0.447 247 L N 0.341 121.617 121.223 0.088 0.000 2.056 247 L HA -0.079 4.258 4.340 -0.005 0.000 0.207 247 L C 1.856 178.771 176.870 0.075 0.000 1.078 247 L CA 1.518 56.408 54.840 0.084 0.000 0.749 247 L CB -0.494 41.632 42.059 0.112 0.000 0.901 247 L HN 0.399 nan 8.230 nan 0.000 0.433 248 N N -0.624 118.128 118.700 0.087 0.000 2.184 248 N HA -0.019 4.718 4.740 -0.005 0.000 0.206 248 N C 0.111 175.660 175.510 0.064 0.000 1.151 248 N CA 0.076 53.172 53.050 0.076 0.000 0.878 248 N CB 0.316 38.858 38.487 0.092 0.000 1.014 248 N HN 0.152 nan 8.380 nan 0.000 0.512 249 N N 1.268 120.004 118.700 0.060 0.000 2.721 249 N HA -0.212 4.525 4.740 -0.005 0.000 0.249 249 N C -0.268 175.268 175.510 0.042 0.000 1.072 249 N CA 0.249 53.323 53.050 0.041 0.000 0.710 249 N CB -1.406 37.096 38.487 0.025 0.000 0.993 249 N HN 0.410 nan 8.380 nan 0.000 0.547 250 M N 0.294 119.933 119.600 0.066 0.000 2.249 250 M HA 0.000 4.477 4.480 -0.005 0.000 0.340 250 M C -0.043 176.278 176.300 0.035 0.000 1.166 250 M CA 0.365 55.706 55.300 0.068 0.000 1.115 250 M CB 0.393 33.061 32.600 0.113 0.000 1.606 250 M HN 0.046 nan 8.290 nan 0.000 0.448 251 E N 5.936 126.147 120.200 0.017 0.000 2.180 251 E HA 0.129 4.476 4.350 -0.005 0.000 0.283 251 E C 0.335 176.923 176.600 -0.020 0.000 1.061 251 E CA 0.074 56.465 56.400 -0.013 0.000 0.861 251 E CB 0.330 30.019 29.700 -0.019 0.000 1.056 251 E HN 0.709 nan 8.360 nan 0.000 0.407 252 I N -0.362 120.182 120.570 -0.042 0.000 4.018 252 I HA 0.292 4.460 4.170 -0.005 0.000 0.337 252 I C 1.032 177.064 176.117 -0.142 0.000 1.327 252 I CA -0.084 61.167 61.300 -0.082 0.000 1.100 252 I CB 0.222 38.217 38.000 -0.007 0.000 1.025 252 I HN 0.518 nan 8.210 nan 0.000 0.396 253 G N 2.802 111.552 108.800 -0.084 0.000 2.611 253 G HA2 -0.420 3.537 3.960 -0.005 0.000 0.301 253 G HA3 -0.420 3.537 3.960 -0.005 0.000 0.301 253 G C 0.751 175.611 174.900 -0.067 0.000 1.233 253 G CA 1.077 46.147 45.100 -0.050 0.000 0.993 253 G HN 0.686 nan 8.290 nan 0.000 0.553 254 T N -1.415 113.108 114.554 -0.051 0.000 3.235 254 T HA 0.581 4.928 4.350 -0.005 0.000 0.251 254 T C 1.025 175.664 174.700 -0.102 0.000 1.060 254 T CA 0.989 63.056 62.100 -0.056 0.000 0.949 254 T CB 0.035 68.887 68.868 -0.027 0.000 1.020 254 T HN 0.735 nan 8.240 nan 0.000 0.564 255 S N 1.362 116.940 115.700 -0.203 0.000 2.589 255 S HA 0.361 4.828 4.470 -0.005 0.000 0.265 255 S C 0.504 175.018 174.600 -0.143 0.000 1.342 255 S CA -0.673 57.310 58.200 -0.361 0.000 1.005 255 S CB 0.228 62.831 63.200 -0.995 0.000 0.909 255 S HN 0.475 nan 8.310 nan 0.000 0.555 256 L N 2.222 123.405 121.223 -0.067 0.000 2.499 256 L HA 0.204 4.541 4.340 -0.005 0.000 0.273 256 L C -0.340 176.651 176.870 0.202 0.000 1.195 256 L CA 0.352 55.233 54.840 0.068 0.000 0.882 256 L CB -0.123 41.994 42.059 0.097 0.000 1.133 256 L HN 0.531 nan 8.230 nan 0.000 0.483 257 F N 3.249 123.215 119.950 0.028 0.000 2.576 257 F HA 0.397 4.921 4.527 -0.004 0.000 0.313 257 F C -0.682 175.138 175.800 0.033 0.000 1.078 257 F CA -0.836 57.194 58.000 0.049 0.000 0.921 257 F CB 1.774 40.789 39.000 0.024 0.000 1.232 257 F HN 0.321 nan 8.300 nan 0.000 0.459 258 D N 4.514 124.373 120.400 -0.902 0.000 2.440 258 D HA 0.196 4.833 4.640 -0.005 0.000 0.252 258 D C 0.306 176.214 176.300 -0.652 0.000 1.180 258 D CA -0.060 53.620 54.000 -0.533 0.000 0.894 258 D CB 1.297 41.908 40.800 -0.315 0.000 1.111 258 D HN 0.779 nan 8.370 nan 0.000 0.544 259 E N 1.729 121.751 120.200 -0.296 0.000 2.077 259 E HA -0.168 4.179 4.350 -0.005 0.000 0.193 259 E C 1.092 177.630 176.600 -0.103 0.000 0.989 259 E CA 0.810 57.157 56.400 -0.088 0.000 0.800 259 E CB 0.450 30.196 29.700 0.077 0.000 0.746 259 E HN 0.457 nan 8.360 nan 0.000 0.452 260 E N 0.288 120.429 120.200 -0.100 0.000 2.106 260 E HA -0.113 4.234 4.350 -0.005 0.000 0.192 260 E C 2.239 178.772 176.600 -0.111 0.000 0.984 260 E CA 1.055 57.409 56.400 -0.077 0.000 0.806 260 E CB -0.515 29.153 29.700 -0.054 0.000 0.750 260 E HN 0.367 nan 8.360 nan 0.000 0.458 261 G N 1.239 109.939 108.800 -0.167 0.000 2.422 261 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.218 261 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.218 261 G C 1.726 176.475 174.900 -0.253 0.000 1.146 261 G CA 1.127 46.107 45.100 -0.200 0.000 0.769 261 G HN 0.386 nan 8.290 nan 0.000 0.547 262 A N 0.828 123.484 122.820 -0.273 0.000 2.019 262 A HA -0.008 4.309 4.320 -0.005 0.000 0.219 262 A C 2.269 179.782 177.584 -0.117 0.000 1.164 262 A CA 1.789 53.709 52.037 -0.196 0.000 0.644 262 A CB -0.287 18.684 19.000 -0.047 0.000 0.805 262 A HN 0.414 nan 8.150 nan 0.000 0.449 263 K N -0.163 120.181 120.400 -0.094 0.000 2.147 263 K HA -0.051 4.267 4.320 -0.005 0.000 0.205 263 K C 1.464 178.023 176.600 -0.068 0.000 1.049 263 K CA 1.453 57.705 56.287 -0.059 0.000 0.936 263 K CB -0.218 32.258 32.500 -0.041 0.000 0.722 263 K HN 0.746 nan 8.250 nan 0.000 0.446 264 I N -2.200 118.311 120.570 -0.099 0.000 3.974 264 I HA 0.065 4.232 4.170 -0.005 0.000 0.334 264 I C 1.273 177.317 176.117 -0.122 0.000 1.437 264 I CA 0.182 61.432 61.300 -0.085 0.000 1.113 264 I CB -0.059 37.906 38.000 -0.058 0.000 1.063 264 I HN -0.239 nan 8.210 nan 0.000 0.400 265 V N 2.302 122.084 119.914 -0.219 0.000 2.332 265 V HA -0.260 3.857 4.120 -0.005 0.000 0.248 265 V C 2.635 178.651 176.094 -0.130 0.000 1.055 265 V CA 2.202 64.291 62.300 -0.351 0.000 1.038 265 V CB -0.546 30.972 31.823 -0.508 0.000 0.651 265 V HN 0.442 nan 8.190 nan 0.000 0.450 266 K N -0.484 119.871 120.400 -0.074 0.000 2.097 266 K HA -0.158 4.159 4.320 -0.005 0.000 0.205 266 K C 1.890 178.491 176.600 0.001 0.000 1.050 266 K CA 1.579 57.856 56.287 -0.016 0.000 0.938 266 K CB -0.231 32.262 32.500 -0.011 0.000 0.718 266 K HN 0.452 nan 8.250 nan 0.000 0.442 267 D N 0.750 121.144 120.400 -0.010 0.000 2.097 267 D HA -0.161 4.477 4.640 -0.005 0.000 0.195 267 D C 1.877 178.189 176.300 0.021 0.000 0.989 267 D CA 1.075 55.077 54.000 0.003 0.000 0.827 267 D CB -0.160 40.638 40.800 -0.004 0.000 0.966 267 D HN 0.132 nan 8.370 nan 0.000 0.456 268 L N 0.106 121.348 121.223 0.032 0.000 2.046 268 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 268 L C 2.514 179.436 176.870 0.085 0.000 1.077 268 L CA 0.756 55.638 54.840 0.070 0.000 0.747 268 L CB -0.346 41.789 42.059 0.127 0.000 0.896 268 L HN 0.054 nan 8.230 nan 0.000 0.432 269 M N -0.267 119.393 119.600 0.100 0.000 2.117 269 M HA -0.158 4.319 4.480 -0.005 0.000 0.262 269 M C 2.727 179.060 176.300 0.054 0.000 1.065 269 M CA 2.098 57.454 55.300 0.094 0.000 1.114 269 M CB -1.412 31.253 32.600 0.108 0.000 1.361 269 M HN 0.415 nan 8.290 nan 0.000 0.408 270 S N 0.161 115.885 115.700 0.040 0.000 2.382 270 S HA -0.195 4.272 4.470 -0.005 0.000 0.228 270 S C 2.049 176.664 174.600 0.024 0.000 1.027 270 S CA 1.525 59.742 58.200 0.028 0.000 0.991 270 S CB -0.352 62.860 63.200 0.021 0.000 0.823 270 S HN 0.494 nan 8.310 nan 0.000 0.469 271 K N 1.284 121.700 120.400 0.026 0.000 2.057 271 K HA 0.004 4.322 4.320 -0.005 0.000 0.207 271 K C 2.295 178.906 176.600 0.019 0.000 1.049 271 K CA 1.218 57.518 56.287 0.021 0.000 0.931 271 K CB -0.726 31.787 32.500 0.023 0.000 0.714 271 K HN 0.465 nan 8.250 nan 0.000 0.440 272 A N 1.123 123.956 122.820 0.023 0.000 1.902 272 A HA -0.232 4.085 4.320 -0.005 0.000 0.217 272 A C 2.019 179.610 177.584 0.011 0.000 1.181 272 A CA 1.934 53.979 52.037 0.013 0.000 0.623 272 A CB -0.629 18.379 19.000 0.014 0.000 0.818 272 A HN 0.621 nan 8.150 nan 0.000 0.443 273 E N 0.018 120.228 120.200 0.016 0.000 2.110 273 E HA -0.238 4.110 4.350 -0.005 0.000 0.193 273 E C 2.045 178.652 176.600 0.012 0.000 0.988 273 E CA 1.576 57.984 56.400 0.014 0.000 0.804 273 E CB -0.156 29.554 29.700 0.018 0.000 0.745 273 E HN 0.634 nan 8.360 nan 0.000 0.458 274 K N 0.099 120.506 120.400 0.013 0.000 2.026 274 K HA -0.151 4.166 4.320 -0.005 0.000 0.208 274 K C 1.319 177.925 176.600 0.010 0.000 1.048 274 K CA 1.657 57.951 56.287 0.011 0.000 0.929 274 K CB -0.019 32.488 32.500 0.012 0.000 0.713 274 K HN 0.092 nan 8.250 nan 0.000 0.439 275 N N 0.029 118.734 118.700 0.009 0.000 2.461 275 N HA 0.038 4.775 4.740 -0.005 0.000 0.188 275 N C 0.298 175.811 175.510 0.005 0.000 1.134 275 N CA 0.983 54.038 53.050 0.008 0.000 0.878 275 N CB 0.553 39.044 38.487 0.007 0.000 0.972 275 N HN 0.474 nan 8.380 nan 0.000 0.456 276 G N 0.321 109.124 108.800 0.005 0.000 2.305 276 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.287 276 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.287 276 G C -0.220 174.678 174.900 -0.004 0.000 1.036 276 G CA 0.187 45.288 45.100 0.002 0.000 0.887 276 G HN 0.185 nan 8.290 nan 0.000 0.505 277 V N 0.749 120.658 119.914 -0.008 0.000 2.406 277 V HA 0.306 4.423 4.120 -0.005 0.000 0.272 277 V C 0.933 177.012 176.094 -0.024 0.000 1.043 277 V CA -0.432 61.855 62.300 -0.022 0.000 0.915 277 V CB 1.588 33.392 31.823 -0.032 0.000 0.988 277 V HN 0.465 nan 8.190 nan 0.000 0.466 278 K N 6.086 126.469 120.400 -0.028 0.000 2.349 278 K HA 0.296 4.613 4.320 -0.005 0.000 0.288 278 K C -0.695 175.881 176.600 -0.041 0.000 1.058 278 K CA -0.539 55.732 56.287 -0.026 0.000 0.953 278 K CB 0.434 32.920 32.500 -0.023 0.000 0.997 278 K HN 0.467 nan 8.250 nan 0.000 0.477 279 I N 4.472 125.022 120.570 -0.035 0.000 2.315 279 I HA 0.111 4.278 4.170 -0.005 0.000 0.291 279 I C -0.039 176.054 176.117 -0.041 0.000 1.006 279 I CA -0.401 60.867 61.300 -0.053 0.000 1.265 279 I CB 1.161 39.134 38.000 -0.045 0.000 1.387 279 I HN 0.571 nan 8.210 nan 0.000 0.475 280 T N 7.802 122.325 114.554 -0.052 0.000 2.781 280 T HA 0.561 4.909 4.350 -0.005 0.000 0.305 280 T C 0.260 174.964 174.700 0.007 0.000 1.001 280 T CA -0.367 61.730 62.100 -0.006 0.000 0.950 280 T CB 0.681 69.567 68.868 0.029 0.000 0.955 280 T HN 0.259 nan 8.240 nan 0.000 0.471 281 L N 5.106 126.336 121.223 0.012 0.000 2.352 281 L HA 0.516 4.853 4.340 -0.005 0.000 0.269 281 L C -1.779 175.119 176.870 0.047 0.000 1.034 281 L CA -2.591 52.261 54.840 0.021 0.000 0.806 281 L CB 0.955 43.015 42.059 0.002 0.000 1.244 281 L HN 0.342 nan 8.230 nan 0.000 0.447 282 P HA -0.014 nan 4.420 nan 0.000 0.268 282 P C 0.249 177.443 177.300 -0.177 0.000 1.205 282 P CA -0.072 62.934 63.100 -0.156 0.000 0.771 282 P CB 1.044 32.649 31.700 -0.158 0.000 0.858 283 V N -1.676 118.058 119.914 -0.299 0.000 3.605 283 V HA 0.235 4.353 4.120 -0.005 0.000 0.284 283 V C 0.097 176.007 176.094 -0.306 0.000 1.386 283 V CA 0.371 62.552 62.300 -0.197 0.000 1.053 283 V CB -0.373 31.373 31.823 -0.128 0.000 0.857 283 V HN 0.570 nan 8.190 nan 0.000 0.436 284 D N -0.561 119.428 120.400 -0.685 0.000 2.599 284 D HA 0.601 5.238 4.640 -0.005 0.000 0.252 284 D C -1.205 174.439 176.300 -1.094 0.000 1.232 284 D CA -0.648 52.968 54.000 -0.639 0.000 0.819 284 D CB 1.563 42.227 40.800 -0.226 0.000 1.401 284 D HN 0.060 nan 8.370 nan 0.000 0.429 285 F N -0.938 119.069 119.950 0.096 0.000 2.631 285 F HA 0.496 5.021 4.527 -0.004 0.000 0.308 285 F C -0.373 175.528 175.800 0.169 0.000 1.097 285 F CA -1.249 56.847 58.000 0.160 0.000 0.952 285 F CB 2.268 41.415 39.000 0.244 0.000 1.307 285 F HN 0.110 nan 8.300 nan 0.000 0.450 286 V N 1.777 121.920 119.914 0.382 0.000 2.385 286 V HA 0.381 4.499 4.120 -0.005 0.000 0.269 286 V C 0.182 176.512 176.094 0.393 0.000 1.043 286 V CA -0.575 61.945 62.300 0.368 0.000 0.906 286 V CB 0.951 33.019 31.823 0.408 0.000 0.995 286 V HN 0.880 nan 8.190 nan 0.000 0.467 287 T N 2.690 117.461 114.554 0.362 0.000 2.902 287 T HA 0.830 5.177 4.350 -0.005 0.000 0.280 287 T C -0.180 174.752 174.700 0.388 0.000 0.992 287 T CA -0.358 61.950 62.100 0.347 0.000 1.015 287 T CB 1.920 71.010 68.868 0.369 0.000 1.044 287 T HN 1.001 nan 8.240 nan 0.000 0.520 288 A N 1.263 124.245 122.820 0.270 0.000 2.422 288 A HA 0.558 4.875 4.320 -0.005 0.000 0.302 288 A C 0.821 178.273 177.584 -0.221 0.000 1.041 288 A CA -0.515 51.577 52.037 0.093 0.000 0.708 288 A CB 1.391 20.337 19.000 -0.090 0.000 1.257 288 A HN 0.918 nan 8.150 nan 0.000 0.414 289 D N 1.707 121.645 120.400 -0.769 0.000 2.264 289 D HA -0.073 4.564 4.640 -0.005 0.000 0.208 289 D C 0.388 176.339 176.300 -0.581 0.000 0.966 289 D CA 1.392 54.610 54.000 -1.304 0.000 0.864 289 D CB 0.169 40.046 40.800 -1.538 0.000 0.933 289 D HN 0.691 nan 8.370 nan 0.000 0.499 290 K N -2.080 118.140 120.400 -0.300 0.000 2.578 290 K HA 0.258 4.575 4.320 -0.005 0.000 0.287 290 K C -1.429 175.169 176.600 -0.003 0.000 1.010 290 K CA -0.986 55.228 56.287 -0.123 0.000 0.889 290 K CB 0.192 32.624 32.500 -0.113 0.000 1.514 290 K HN -0.148 nan 8.250 nan 0.000 0.424 291 F N 2.610 122.535 119.950 -0.040 0.000 2.661 291 F HA 0.264 4.788 4.527 -0.005 0.000 0.356 291 F C -0.722 175.150 175.800 0.120 0.000 1.244 291 F CA 0.064 58.114 58.000 0.084 0.000 1.290 291 F CB -0.133 38.929 39.000 0.102 0.000 1.677 291 F HN 0.517 nan 8.300 nan 0.000 0.649 292 D N 2.398 122.615 120.400 -0.304 0.000 2.756 292 D HA 0.055 4.692 4.640 -0.005 0.000 0.226 292 D C 0.523 176.156 176.300 -1.111 0.000 1.186 292 D CA -0.280 53.334 54.000 -0.644 0.000 0.845 292 D CB 1.903 42.512 40.800 -0.319 0.000 1.610 292 D HN 0.454 nan 8.370 nan 0.000 0.465 293 E N 1.534 120.663 120.200 -1.785 0.000 2.118 293 E HA -0.182 4.166 4.350 -0.005 0.000 0.195 293 E C 0.197 176.436 176.600 -0.603 0.000 0.992 293 E CA 1.271 56.708 56.400 -1.604 0.000 0.804 293 E CB 0.125 28.928 29.700 -1.495 0.000 0.741 293 E HN 0.355 nan 8.360 nan 0.000 0.458 294 N N 0.066 118.501 118.700 -0.441 0.000 2.380 294 N HA 0.240 4.977 4.740 -0.005 0.000 0.255 294 N C -0.679 174.731 175.510 -0.166 0.000 1.158 294 N CA -0.116 52.784 53.050 -0.250 0.000 0.878 294 N CB 1.371 39.734 38.487 -0.206 0.000 1.138 294 N HN 0.087 nan 8.380 nan 0.000 0.509 295 A N 0.850 123.596 122.820 -0.123 0.000 2.366 295 A HA 0.194 4.511 4.320 -0.005 0.000 0.249 295 A C 0.466 178.037 177.584 -0.022 0.000 1.084 295 A CA -0.379 51.614 52.037 -0.074 0.000 0.794 295 A CB 0.314 19.288 19.000 -0.044 0.000 1.034 295 A HN 0.353 nan 8.150 nan 0.000 0.491 296 K N 0.824 121.173 120.400 -0.085 0.000 2.379 296 K HA 0.285 4.603 4.320 -0.005 0.000 0.284 296 K C 0.422 177.085 176.600 0.105 0.000 1.044 296 K CA 0.390 56.670 56.287 -0.010 0.000 0.974 296 K CB 0.269 32.743 32.500 -0.044 0.000 0.962 296 K HN 0.810 nan 8.250 nan 0.000 0.474 297 T N 0.895 115.581 114.554 0.221 0.000 2.899 297 T HA 0.738 5.085 4.350 -0.005 0.000 0.284 297 T C 0.401 175.335 174.700 0.391 0.000 1.004 297 T CA -0.400 61.901 62.100 0.334 0.000 1.043 297 T CB 1.612 70.622 68.868 0.236 0.000 1.013 297 T HN 0.657 nan 8.240 nan 0.000 0.518 298 G N 0.610 109.635 108.800 0.375 0.000 2.650 298 G HA2 0.612 4.569 3.960 -0.005 0.000 0.295 298 G HA3 0.612 4.569 3.960 -0.005 0.000 0.295 298 G C -1.834 173.190 174.900 0.207 0.000 1.397 298 G CA -1.086 44.165 45.100 0.251 0.000 0.781 298 G HN 1.064 nan 8.290 nan 0.000 0.486 299 Q N -1.214 118.665 119.800 0.131 0.000 2.423 299 Q HA 0.841 5.178 4.340 -0.005 0.000 0.278 299 Q C -0.914 175.158 176.000 0.121 0.000 1.097 299 Q CA -1.034 54.853 55.803 0.140 0.000 0.809 299 Q CB 2.574 31.370 28.738 0.097 0.000 1.391 299 Q HN 1.394 nan 8.270 nan 0.000 0.428 300 A N 0.887 123.820 122.820 0.188 0.000 2.588 300 A HA 0.901 5.219 4.320 -0.005 0.000 0.290 300 A C -0.849 176.896 177.584 0.268 0.000 1.136 300 A CA -0.135 52.022 52.037 0.200 0.000 0.681 300 A CB 1.847 20.968 19.000 0.203 0.000 1.282 300 A HN 0.988 nan 8.150 nan 0.000 0.421 301 T N -2.820 111.877 114.554 0.238 0.000 2.865 301 T HA 0.540 4.887 4.350 -0.005 0.000 0.294 301 T C 0.728 175.595 174.700 0.277 0.000 1.119 301 T CA 0.080 62.320 62.100 0.234 0.000 1.007 301 T CB 0.785 69.715 68.868 0.103 0.000 1.225 301 T HN 0.836 nan 8.240 nan 0.000 0.515 302 V N 1.217 121.293 119.914 0.270 0.000 2.295 302 V HA -0.081 4.036 4.120 -0.005 0.000 0.246 302 V C 3.137 179.311 176.094 0.134 0.000 1.049 302 V CA 2.519 64.958 62.300 0.232 0.000 1.024 302 V CB -1.524 30.410 31.823 0.185 0.000 0.648 302 V HN 1.066 nan 8.190 nan 0.000 0.447 303 A N 0.656 123.536 122.820 0.099 0.000 1.898 303 A HA -0.204 4.114 4.320 -0.005 0.000 0.216 303 A C 2.565 180.181 177.584 0.052 0.000 1.181 303 A CA 2.271 54.346 52.037 0.063 0.000 0.620 303 A CB -0.771 18.256 19.000 0.046 0.000 0.819 303 A HN 0.683 nan 8.150 nan 0.000 0.442 304 S N -1.278 114.456 115.700 0.058 0.000 2.383 304 S HA 0.348 4.815 4.470 -0.005 0.000 0.227 304 S C 1.304 175.920 174.600 0.027 0.000 1.026 304 S CA 1.273 59.495 58.200 0.036 0.000 0.981 304 S CB -0.985 62.234 63.200 0.032 0.000 0.818 304 S HN 2.203 nan 8.310 nan 0.000 0.472 305 G N 0.412 109.242 108.800 0.051 0.000 2.712 305 G HA2 -0.081 3.876 3.960 -0.005 0.000 0.683 305 G HA3 -0.081 3.876 3.960 -0.005 0.000 0.683 305 G C -0.798 174.109 174.900 0.012 0.000 1.320 305 G CA -0.414 44.702 45.100 0.027 0.000 0.847 305 G HN 0.576 nan 8.290 nan 0.000 0.553 306 I N 2.068 122.625 120.570 -0.021 0.000 2.354 306 I HA 0.323 4.490 4.170 -0.005 0.000 0.292 306 I C -1.656 174.420 176.117 -0.070 0.000 0.989 306 I CA -2.052 59.225 61.300 -0.039 0.000 1.188 306 I CB 2.008 39.972 38.000 -0.060 0.000 1.342 306 I HN 0.312 nan 8.210 nan 0.000 0.457 307 P HA -0.049 nan 4.420 nan 0.000 0.271 307 P C -0.856 176.396 177.300 -0.080 0.000 1.212 307 P CA -0.184 62.761 63.100 -0.258 0.000 0.788 307 P CB 0.460 31.718 31.700 -0.738 0.000 0.865 308 A N 1.192 123.996 122.820 -0.027 0.000 2.260 308 A HA 0.574 4.891 4.320 -0.005 0.000 0.314 308 A C 0.647 178.368 177.584 0.229 0.000 1.257 308 A CA -0.029 52.059 52.037 0.086 0.000 0.871 308 A CB 0.090 19.109 19.000 0.032 0.000 1.166 308 A HN 0.582 nan 8.150 nan 0.000 0.522 309 G N 2.404 111.387 108.800 0.306 0.000 4.873 309 G HA2 0.436 4.393 3.960 -0.005 0.000 0.314 309 G HA3 0.436 4.393 3.960 -0.005 0.000 0.314 309 G C -0.262 174.797 174.900 0.266 0.000 1.426 309 G CA -0.470 44.751 45.100 0.202 0.000 1.136 309 G HN 0.587 nan 8.290 nan 0.000 0.589 310 W N 1.046 122.326 121.300 -0.034 0.000 2.042 310 W HA 0.518 5.175 4.660 -0.005 0.000 0.358 310 W C 0.874 177.344 176.519 -0.081 0.000 1.325 310 W CA -0.680 56.644 57.345 -0.034 0.000 1.311 310 W CB 0.238 29.691 29.460 -0.010 0.000 1.210 310 W HN 0.287 nan 8.180 nan 0.000 0.620 311 M N 0.868 120.544 119.600 0.126 0.000 2.530 311 M HA 0.755 5.232 4.480 -0.005 0.000 0.307 311 M C 0.073 176.341 176.300 -0.053 0.000 1.161 311 M CA -1.003 54.267 55.300 -0.049 0.000 0.903 311 M CB 1.964 34.528 32.600 -0.061 0.000 1.711 311 M HN 0.434 nan 8.290 nan 0.000 0.451 312 G N 2.366 111.023 108.800 -0.240 0.000 2.338 312 G HA2 0.562 4.519 3.960 -0.005 0.000 0.295 312 G HA3 0.562 4.519 3.960 -0.005 0.000 0.295 312 G C -0.058 174.915 174.900 0.122 0.000 1.132 312 G CA -0.706 44.378 45.100 -0.027 0.000 0.922 312 G HN 0.846 nan 8.290 nan 0.000 0.427 313 L N 1.394 122.696 121.223 0.131 0.000 2.731 313 L HA 0.362 4.699 4.340 -0.005 0.000 0.240 313 L C 0.156 177.190 176.870 0.273 0.000 1.120 313 L CA 0.036 54.920 54.840 0.074 0.000 0.913 313 L CB 0.494 42.297 42.059 -0.427 0.000 1.213 313 L HN 0.374 nan 8.230 nan 0.000 0.515 314 D N -0.848 119.788 120.400 0.392 0.000 2.583 314 D HA 0.261 4.898 4.640 -0.005 0.000 0.248 314 D C -0.813 175.713 176.300 0.376 0.000 1.209 314 D CA -0.521 53.717 54.000 0.396 0.000 0.848 314 D CB 2.063 43.108 40.800 0.408 0.000 1.431 314 D HN 0.034 nan 8.370 nan 0.000 0.436 315 C N 0.591 120.043 119.300 0.253 0.000 2.649 315 C HA 0.932 5.389 4.460 -0.005 0.000 0.377 315 C C 1.146 176.132 174.990 -0.008 0.000 1.321 315 C CA -0.161 58.881 59.018 0.040 0.000 2.368 315 C CB -0.038 27.645 27.740 -0.094 0.000 2.597 315 C HN 0.475 nan 8.230 nan 0.000 0.678 316 G N 1.209 109.914 108.800 -0.159 0.000 2.537 316 G HA2 0.576 4.533 3.960 -0.005 0.000 0.297 316 G HA3 0.576 4.533 3.960 -0.005 0.000 0.297 316 G C -1.997 172.822 174.900 -0.136 0.000 1.310 316 G CA -0.885 44.152 45.100 -0.106 0.000 1.027 316 G HN 0.515 nan 8.290 nan 0.000 0.505 317 P HA -0.022 nan 4.420 nan 0.000 0.216 317 P C 1.529 178.753 177.300 -0.127 0.000 1.153 317 P CA 1.133 64.180 63.100 -0.090 0.000 0.848 317 P CB 0.271 31.940 31.700 -0.052 0.000 0.787 318 E N -0.524 119.592 120.200 -0.140 0.000 2.077 318 E HA -0.116 4.231 4.350 -0.005 0.000 0.193 318 E C 2.073 178.534 176.600 -0.233 0.000 0.989 318 E CA 1.183 57.491 56.400 -0.153 0.000 0.800 318 E CB -0.525 29.096 29.700 -0.131 0.000 0.746 318 E HN 0.202 nan 8.360 nan 0.000 0.452 319 S N 0.759 116.257 115.700 -0.337 0.000 2.356 319 S HA -0.123 4.344 4.470 -0.005 0.000 0.223 319 S C 2.218 176.377 174.600 -0.735 0.000 1.032 319 S CA 1.049 58.907 58.200 -0.570 0.000 1.005 319 S CB -0.123 62.684 63.200 -0.656 0.000 0.867 319 S HN 0.146 nan 8.310 nan 0.000 0.449 320 S N 1.076 116.490 115.700 -0.477 0.000 2.382 320 S HA -0.116 4.351 4.470 -0.005 0.000 0.228 320 S C 1.845 176.354 174.600 -0.151 0.000 1.027 320 S CA 1.246 59.279 58.200 -0.277 0.000 0.991 320 S CB -0.219 62.907 63.200 -0.124 0.000 0.823 320 S HN 0.533 nan 8.310 nan 0.000 0.469 321 K N 1.468 121.781 120.400 -0.146 0.000 2.026 321 K HA -0.099 4.218 4.320 -0.005 0.000 0.208 321 K C 1.892 178.451 176.600 -0.069 0.000 1.048 321 K CA 1.281 57.514 56.287 -0.089 0.000 0.929 321 K CB -0.101 32.350 32.500 -0.081 0.000 0.713 321 K HN 0.185 nan 8.250 nan 0.000 0.439 322 K N -0.452 119.887 120.400 -0.101 0.000 2.097 322 K HA -0.155 4.162 4.320 -0.005 0.000 0.206 322 K C 2.156 178.794 176.600 0.064 0.000 1.049 322 K CA 1.304 57.564 56.287 -0.045 0.000 0.933 322 K CB -0.216 32.241 32.500 -0.072 0.000 0.717 322 K HN 0.190 nan 8.250 nan 0.000 0.442 323 Y N 0.829 121.067 120.300 -0.103 0.000 2.181 323 Y HA -0.134 4.414 4.550 -0.004 0.000 0.288 323 Y C 2.541 178.366 175.900 -0.125 0.000 1.146 323 Y CA 0.544 58.567 58.100 -0.129 0.000 1.164 323 Y CB -1.067 37.304 38.460 -0.148 0.000 0.982 323 Y HN 0.056 nan 8.280 nan 0.000 0.515 324 A N 0.027 122.877 122.820 0.050 0.000 1.933 324 A HA -0.190 4.127 4.320 -0.005 0.000 0.218 324 A C 2.145 179.719 177.584 -0.017 0.000 1.175 324 A CA 1.653 53.685 52.037 -0.008 0.000 0.628 324 A CB -0.628 18.360 19.000 -0.021 0.000 0.814 324 A HN 0.488 nan 8.150 nan 0.000 0.444 325 E N -0.165 120.029 120.200 -0.011 0.000 2.077 325 E HA -0.092 4.255 4.350 -0.005 0.000 0.193 325 E C 2.296 178.885 176.600 -0.018 0.000 0.989 325 E CA 1.081 57.472 56.400 -0.015 0.000 0.800 325 E CB -0.295 29.396 29.700 -0.015 0.000 0.746 325 E HN 0.617 nan 8.360 nan 0.000 0.452 326 A N 0.712 123.520 122.820 -0.019 0.000 1.933 326 A HA -0.146 4.172 4.320 -0.005 0.000 0.218 326 A C 2.468 180.022 177.584 -0.050 0.000 1.175 326 A CA 1.120 53.135 52.037 -0.037 0.000 0.628 326 A CB -0.621 18.347 19.000 -0.053 0.000 0.814 326 A HN 0.135 nan 8.150 nan 0.000 0.444 327 V N -0.197 119.679 119.914 -0.063 0.000 2.407 327 V HA -0.222 3.895 4.120 -0.005 0.000 0.248 327 V C 2.728 178.800 176.094 -0.036 0.000 1.055 327 V CA 2.435 64.694 62.300 -0.068 0.000 1.049 327 V CB -1.125 30.640 31.823 -0.097 0.000 0.662 327 V HN 0.620 nan 8.190 nan 0.000 0.455 328 T N -0.207 114.330 114.554 -0.029 0.000 2.746 328 T HA -0.181 4.166 4.350 -0.005 0.000 0.267 328 T C 1.989 176.682 174.700 -0.011 0.000 1.039 328 T CA 1.391 63.480 62.100 -0.018 0.000 1.142 328 T CB -0.235 68.623 68.868 -0.017 0.000 0.866 328 T HN 0.472 nan 8.240 nan 0.000 0.444 329 R N 1.187 121.680 120.500 -0.011 0.000 2.189 329 R HA 0.234 4.571 4.340 -0.005 0.000 0.218 329 R C 1.121 177.424 176.300 0.005 0.000 1.074 329 R CA 0.333 56.431 56.100 -0.004 0.000 0.991 329 R CB -0.150 30.147 30.300 -0.006 0.000 0.883 329 R HN 0.263 nan 8.270 nan 0.000 0.457 330 A N 1.321 124.144 122.820 0.006 0.000 2.363 330 A HA 0.163 4.480 4.320 -0.005 0.000 0.270 330 A C 0.511 178.114 177.584 0.031 0.000 1.121 330 A CA -0.338 51.716 52.037 0.028 0.000 0.800 330 A CB 0.638 19.659 19.000 0.034 0.000 1.052 330 A HN -0.058 nan 8.150 nan 0.000 0.493 331 K N 0.253 120.678 120.400 0.042 0.000 2.262 331 K HA 0.076 4.393 4.320 -0.005 0.000 0.200 331 K C 0.686 177.302 176.600 0.027 0.000 1.049 331 K CA 1.004 57.306 56.287 0.026 0.000 0.979 331 K CB 0.093 32.602 32.500 0.014 0.000 0.773 331 K HN 0.822 nan 8.250 nan 0.000 0.474 332 Q N 0.007 119.848 119.800 0.068 0.000 2.359 332 Q HA 0.497 4.835 4.340 -0.005 0.000 0.274 332 Q C -1.492 174.648 176.000 0.234 0.000 1.074 332 Q CA -0.422 55.419 55.803 0.064 0.000 0.810 332 Q CB 1.809 30.471 28.738 -0.127 0.000 1.342 332 Q HN -0.020 nan 8.270 nan 0.000 0.427 333 I N 3.075 123.762 120.570 0.195 0.000 2.499 333 I HA 0.396 4.564 4.170 -0.005 0.000 0.288 333 I C -0.907 175.387 176.117 0.296 0.000 1.048 333 I CA -1.068 60.381 61.300 0.248 0.000 1.062 333 I CB 2.182 40.251 38.000 0.114 0.000 1.238 333 I HN 0.336 nan 8.210 nan 0.000 0.426 334 V N 5.310 125.462 119.914 0.398 0.000 2.370 334 V HA 0.302 4.419 4.120 -0.005 0.000 0.283 334 V C -1.024 175.241 176.094 0.286 0.000 1.023 334 V CA -0.394 62.108 62.300 0.338 0.000 0.857 334 V CB 1.647 33.724 31.823 0.422 0.000 0.985 334 V HN 0.614 nan 8.190 nan 0.000 0.443 335 W N 6.196 127.533 121.300 0.062 0.000 2.361 335 W HA 0.503 5.161 4.660 -0.004 0.000 0.314 335 W C -0.477 176.049 176.519 0.011 0.000 1.041 335 W CA -1.336 56.014 57.345 0.009 0.000 1.241 335 W CB 1.090 30.544 29.460 -0.011 0.000 1.279 335 W HN 0.472 nan 8.180 nan 0.000 0.436 336 N N 4.060 122.968 118.700 0.346 0.000 2.573 336 N HA 0.499 5.236 4.740 -0.005 0.000 0.262 336 N C -0.598 174.970 175.510 0.096 0.000 1.029 336 N CA 0.232 53.343 53.050 0.102 0.000 0.882 336 N CB 1.397 39.938 38.487 0.089 0.000 1.204 336 N HN 0.710 nan 8.380 nan 0.000 0.519 337 G N 3.284 112.052 108.800 -0.053 0.000 3.055 337 G HA2 -0.113 3.844 3.960 -0.005 0.000 0.685 337 G HA3 -0.113 3.844 3.960 -0.005 0.000 0.685 337 G C -3.351 171.615 174.900 0.110 0.000 1.212 337 G CA -1.039 44.067 45.100 0.010 0.000 0.822 337 G HN 0.278 nan 8.290 nan 0.000 0.610 338 P HA 0.396 nan 4.420 nan 0.000 0.276 338 P C 1.135 178.617 177.300 0.304 0.000 1.252 338 P CA 0.236 63.450 63.100 0.189 0.000 0.802 338 P CB 1.496 33.214 31.700 0.029 0.000 1.035 339 V N -2.143 117.991 119.914 0.368 0.000 3.596 339 V HA 0.534 4.651 4.120 -0.005 0.000 0.289 339 V C 0.508 176.801 176.094 0.333 0.000 1.336 339 V CA 0.693 63.184 62.300 0.318 0.000 1.137 339 V CB -0.621 31.392 31.823 0.316 0.000 0.966 339 V HN 0.730 nan 8.190 nan 0.000 0.428 340 G N -1.034 107.979 108.800 0.355 0.000 2.559 340 G HA2 0.476 4.434 3.960 -0.005 0.000 0.291 340 G HA3 0.476 4.434 3.960 -0.005 0.000 0.291 340 G C -1.299 173.825 174.900 0.374 0.000 1.424 340 G CA -0.292 45.028 45.100 0.366 0.000 0.786 340 G HN 0.167 nan 8.290 nan 0.000 0.485 341 V N 2.439 122.533 119.914 0.301 0.000 2.229 341 V HA 0.141 4.259 4.120 -0.005 0.000 0.245 341 V C 1.358 177.515 176.094 0.104 0.000 1.243 341 V CA 0.080 62.450 62.300 0.116 0.000 1.176 341 V CB -1.251 30.543 31.823 -0.048 0.000 1.323 341 V HN 0.651 nan 8.190 nan 0.000 0.499 342 F N 2.183 122.192 119.950 0.098 0.000 2.451 342 F HA -0.053 4.472 4.527 -0.003 0.000 0.299 342 F C 1.849 177.681 175.800 0.053 0.000 1.101 342 F CA 0.849 58.940 58.000 0.152 0.000 1.436 342 F CB -0.283 38.809 39.000 0.154 0.000 1.074 342 F HN 0.497 nan 8.300 nan 0.000 0.553 343 E N -0.441 119.152 120.200 -1.012 0.000 2.472 343 E HA -0.128 4.219 4.350 -0.005 0.000 0.200 343 E C -0.454 176.054 176.600 -0.154 0.000 1.046 343 E CA 0.337 56.288 56.400 -0.749 0.000 0.871 343 E CB -0.398 28.755 29.700 -0.913 0.000 0.806 343 E HN 0.416 nan 8.360 nan 0.000 0.533 344 W N 1.301 122.550 121.300 -0.086 0.000 2.656 344 W HA 0.324 4.982 4.660 -0.004 0.000 0.327 344 W C 1.169 177.683 176.519 -0.009 0.000 1.041 344 W CA -1.823 55.508 57.345 -0.024 0.000 1.229 344 W CB 1.272 30.769 29.460 0.061 0.000 1.397 344 W HN -0.014 nan 8.180 nan 0.000 0.479 345 E N 1.988 122.285 120.200 0.162 0.000 2.153 345 E HA -0.158 4.189 4.350 -0.005 0.000 0.194 345 E C 1.951 178.528 176.600 -0.039 0.000 0.988 345 E CA 1.730 58.180 56.400 0.084 0.000 0.811 345 E CB 0.334 30.060 29.700 0.043 0.000 0.746 345 E HN 0.496 nan 8.360 nan 0.000 0.466 346 A N 0.114 122.766 122.820 -0.280 0.000 1.972 346 A HA -0.132 4.185 4.320 -0.005 0.000 0.219 346 A C 1.206 178.427 177.584 -0.605 0.000 1.169 346 A CA 1.073 52.729 52.037 -0.636 0.000 0.635 346 A CB -0.315 17.961 19.000 -1.206 0.000 0.810 346 A HN 0.301 nan 8.150 nan 0.000 0.446 347 F N -1.785 118.299 119.950 0.223 0.000 2.668 347 F HA 0.527 5.051 4.527 -0.005 0.000 0.301 347 F C 1.587 177.543 175.800 0.261 0.000 1.106 347 F CA -0.194 57.950 58.000 0.239 0.000 1.289 347 F CB -0.014 39.144 39.000 0.262 0.000 1.006 347 F HN 0.172 nan 8.300 nan 0.000 0.535 348 A N -0.575 122.447 122.820 0.335 0.000 2.390 348 A HA 0.209 4.526 4.320 -0.005 0.000 0.232 348 A C 2.127 179.907 177.584 0.326 0.000 1.233 348 A CA -0.037 52.245 52.037 0.408 0.000 0.907 348 A CB -0.220 19.059 19.000 0.464 0.000 0.967 348 A HN 0.221 nan 8.150 nan 0.000 0.512 349 R N 0.127 120.756 120.500 0.216 0.000 2.081 349 R HA -0.094 4.243 4.340 -0.005 0.000 0.235 349 R C 2.202 178.568 176.300 0.111 0.000 1.131 349 R CA 1.859 58.033 56.100 0.124 0.000 0.960 349 R CB -0.545 29.812 30.300 0.094 0.000 0.856 349 R HN 0.453 nan 8.270 nan 0.000 0.436 350 G N -1.329 107.570 108.800 0.165 0.000 2.418 350 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.217 350 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.217 350 G C 1.311 176.332 174.900 0.202 0.000 1.158 350 G CA 1.296 46.492 45.100 0.160 0.000 0.771 350 G HN 0.336 nan 8.290 nan 0.000 0.545 351 T N 0.555 115.281 114.554 0.288 0.000 2.821 351 T HA -0.075 4.273 4.350 -0.005 0.000 0.267 351 T C 2.328 177.144 174.700 0.194 0.000 1.046 351 T CA 1.615 63.935 62.100 0.367 0.000 1.139 351 T CB -0.095 69.082 68.868 0.516 0.000 0.871 351 T HN 0.320 nan 8.240 nan 0.000 0.454 352 K N 2.096 122.477 120.400 -0.031 0.000 2.057 352 K HA 0.129 4.446 4.320 -0.005 0.000 0.207 352 K C 2.228 178.676 176.600 -0.253 0.000 1.049 352 K CA 1.539 57.540 56.287 -0.476 0.000 0.931 352 K CB -0.836 31.386 32.500 -0.465 0.000 0.714 352 K HN 0.228 nan 8.250 nan 0.000 0.440 353 A N 0.466 123.226 122.820 -0.099 0.000 1.930 353 A HA -0.068 4.249 4.320 -0.005 0.000 0.217 353 A C 2.076 179.635 177.584 -0.041 0.000 1.175 353 A CA 1.447 53.446 52.037 -0.064 0.000 0.627 353 A CB -0.629 18.352 19.000 -0.032 0.000 0.815 353 A HN 0.353 nan 8.150 nan 0.000 0.443 354 L N -1.202 120.018 121.223 -0.004 0.000 2.093 354 L HA -0.057 4.280 4.340 -0.005 0.000 0.208 354 L C 2.370 179.206 176.870 -0.056 0.000 1.085 354 L CA 2.469 57.261 54.840 -0.081 0.000 0.755 354 L CB -0.609 41.348 42.059 -0.169 0.000 0.904 354 L HN 0.455 nan 8.230 nan 0.000 0.435 355 M N -0.501 119.174 119.600 0.124 0.000 2.159 355 M HA -0.180 4.297 4.480 -0.005 0.000 0.263 355 M C 1.646 177.978 176.300 0.053 0.000 1.063 355 M CA 1.693 57.119 55.300 0.209 0.000 1.110 355 M CB -0.546 32.172 32.600 0.196 0.000 1.374 355 M HN 0.243 nan 8.290 nan 0.000 0.411 356 D N 0.098 120.473 120.400 -0.042 0.000 2.117 356 D HA -0.163 4.475 4.640 -0.005 0.000 0.197 356 D C 1.972 178.256 176.300 -0.026 0.000 0.987 356 D CA 1.377 55.348 54.000 -0.049 0.000 0.829 356 D CB -0.366 40.387 40.800 -0.078 0.000 0.961 356 D HN 0.475 nan 8.370 nan 0.000 0.460 357 E N 0.458 120.635 120.200 -0.038 0.000 2.072 357 E HA -0.088 4.260 4.350 -0.005 0.000 0.191 357 E C 2.433 179.013 176.600 -0.032 0.000 0.985 357 E CA 0.411 56.786 56.400 -0.041 0.000 0.801 357 E CB -0.190 29.474 29.700 -0.060 0.000 0.750 357 E HN 0.173 nan 8.360 nan 0.000 0.452 358 V N 1.256 121.153 119.914 -0.028 0.000 2.407 358 V HA -0.188 3.929 4.120 -0.005 0.000 0.248 358 V C 2.541 178.660 176.094 0.041 0.000 1.055 358 V CA 1.110 63.415 62.300 0.008 0.000 1.049 358 V CB -0.440 31.427 31.823 0.073 0.000 0.662 358 V HN 0.063 nan 8.190 nan 0.000 0.455 359 V N -0.241 119.701 119.914 0.048 0.000 2.343 359 V HA -0.262 3.855 4.120 -0.005 0.000 0.247 359 V C 2.484 178.591 176.094 0.021 0.000 1.051 359 V CA 2.013 64.338 62.300 0.042 0.000 1.036 359 V CB -0.528 31.320 31.823 0.042 0.000 0.654 359 V HN 0.564 nan 8.190 nan 0.000 0.451 360 K N -0.025 120.379 120.400 0.007 0.000 2.097 360 K HA -0.125 4.192 4.320 -0.005 0.000 0.206 360 K C 2.225 178.827 176.600 0.003 0.000 1.049 360 K CA 1.421 57.709 56.287 0.001 0.000 0.933 360 K CB -0.357 32.138 32.500 -0.008 0.000 0.717 360 K HN 0.497 nan 8.250 nan 0.000 0.442 361 A N 1.087 123.909 122.820 0.004 0.000 1.930 361 A HA -0.125 4.192 4.320 -0.005 0.000 0.217 361 A C 2.195 179.788 177.584 0.014 0.000 1.175 361 A CA 1.821 53.862 52.037 0.006 0.000 0.627 361 A CB -0.852 18.149 19.000 0.002 0.000 0.815 361 A HN 0.237 nan 8.150 nan 0.000 0.443 362 T N -0.216 114.352 114.554 0.023 0.000 2.720 362 T HA -0.127 4.220 4.350 -0.005 0.000 0.268 362 T C 2.189 176.901 174.700 0.019 0.000 1.037 362 T CA 1.658 63.774 62.100 0.027 0.000 1.144 362 T CB -0.354 68.535 68.868 0.035 0.000 0.864 362 T HN 0.413 nan 8.240 nan 0.000 0.444 363 S N 1.339 117.048 115.700 0.015 0.000 2.400 363 S HA -0.118 4.349 4.470 -0.005 0.000 0.232 363 S C 1.795 176.399 174.600 0.007 0.000 1.025 363 S CA 1.123 59.330 58.200 0.011 0.000 0.993 363 S CB -0.110 63.096 63.200 0.009 0.000 0.808 363 S HN 0.653 nan 8.310 nan 0.000 0.478 364 R N 0.004 120.507 120.500 0.006 0.000 2.515 364 R HA 0.489 4.827 4.340 -0.005 0.000 0.294 364 R C 1.015 177.316 176.300 0.002 0.000 1.021 364 R CA 0.624 56.725 56.100 0.002 0.000 1.081 364 R CB -0.518 29.782 30.300 -0.000 0.000 1.263 364 R HN 0.146 nan 8.270 nan 0.000 0.557 365 G N -0.293 108.510 108.800 0.004 0.000 2.176 365 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.253 365 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.253 365 G C 0.351 175.253 174.900 0.003 0.000 0.979 365 G CA -0.077 45.024 45.100 0.002 0.000 0.641 365 G HN 0.584 nan 8.290 nan 0.000 0.530 366 C N 2.171 121.476 119.300 0.008 0.000 2.611 366 C HA 0.468 4.925 4.460 -0.005 0.000 0.416 366 C C 1.075 176.077 174.990 0.020 0.000 1.366 366 C CA -0.838 58.188 59.018 0.013 0.000 1.761 366 C CB -0.880 26.871 27.740 0.018 0.000 2.619 366 C HN 0.372 nan 8.230 nan 0.000 0.606 367 I N 6.757 127.338 120.570 0.017 0.000 2.337 367 I HA 0.234 4.402 4.170 -0.005 0.000 0.291 367 I C 0.986 177.131 176.117 0.047 0.000 1.046 367 I CA 0.410 61.726 61.300 0.028 0.000 1.324 367 I CB 0.432 38.431 38.000 -0.001 0.000 1.409 367 I HN 0.839 nan 8.210 nan 0.000 0.494 368 T N 5.539 120.128 114.554 0.059 0.000 2.772 368 T HA 0.744 5.091 4.350 -0.005 0.000 0.288 368 T C -0.322 174.408 174.700 0.051 0.000 0.994 368 T CA -0.578 61.566 62.100 0.075 0.000 0.951 368 T CB 0.773 69.693 68.868 0.086 0.000 0.933 368 T HN 0.265 nan 8.240 nan 0.000 0.447 369 I N 3.852 124.457 120.570 0.058 0.000 2.378 369 I HA 0.451 4.618 4.170 -0.005 0.000 0.291 369 I C -0.610 175.540 176.117 0.055 0.000 0.992 369 I CA -1.087 60.204 61.300 -0.015 0.000 1.154 369 I CB 1.565 39.520 38.000 -0.074 0.000 1.315 369 I HN 0.551 nan 8.210 nan 0.000 0.448 370 I N 4.362 124.909 120.570 -0.039 0.000 2.377 370 I HA 0.305 4.472 4.170 -0.005 0.000 0.293 370 I C 1.341 177.429 176.117 -0.047 0.000 0.987 370 I CA 0.191 61.468 61.300 -0.038 0.000 1.185 370 I CB 1.934 39.860 38.000 -0.124 0.000 1.341 370 I HN 0.666 nan 8.210 nan 0.000 0.455 371 G N 3.763 112.557 108.800 -0.010 0.000 2.776 371 G HA2 0.382 4.339 3.960 -0.005 0.000 0.209 371 G HA3 0.382 4.339 3.960 -0.005 0.000 0.209 371 G C 0.813 175.714 174.900 0.001 0.000 1.145 371 G CA 0.502 45.636 45.100 0.057 0.000 0.791 371 G HN 1.124 nan 8.290 nan 0.000 0.530 372 G N -1.373 107.387 108.800 -0.067 0.000 2.681 372 G HA2 0.329 4.287 3.960 -0.005 0.000 0.220 372 G HA3 0.329 4.287 3.960 -0.005 0.000 0.220 372 G C 0.986 175.830 174.900 -0.093 0.000 1.353 372 G CA 0.291 45.354 45.100 -0.063 0.000 0.872 372 G HN 1.989 nan 8.290 nan 0.000 0.557 373 G N -0.888 107.874 108.800 -0.064 0.000 2.614 373 G HA2 -0.256 3.702 3.960 -0.005 0.000 0.303 373 G HA3 -0.256 3.702 3.960 -0.005 0.000 0.303 373 G C 0.971 175.815 174.900 -0.094 0.000 1.270 373 G CA 1.287 46.350 45.100 -0.061 0.000 0.988 373 G HN 1.482 nan 8.290 nan 0.000 0.551 374 D N -0.035 120.310 120.400 -0.091 0.000 2.178 374 D HA -0.047 4.591 4.640 -0.005 0.000 0.201 374 D C 2.725 178.825 176.300 -0.334 0.000 0.980 374 D CA 1.903 55.838 54.000 -0.108 0.000 0.842 374 D CB -0.476 40.333 40.800 0.016 0.000 0.948 374 D HN 0.453 nan 8.370 nan 0.000 0.472 375 T N 0.583 114.904 114.554 -0.388 0.000 2.777 375 T HA -0.084 4.264 4.350 -0.005 0.000 0.266 375 T C 2.068 176.493 174.700 -0.458 0.000 1.040 375 T CA 1.294 63.041 62.100 -0.589 0.000 1.141 375 T CB -0.190 68.243 68.868 -0.725 0.000 0.868 375 T HN 0.159 nan 8.240 nan 0.000 0.444 376 A N 1.412 124.053 122.820 -0.298 0.000 1.972 376 A HA -0.125 4.193 4.320 -0.005 0.000 0.219 376 A C 2.536 180.006 177.584 -0.190 0.000 1.169 376 A CA 1.936 53.847 52.037 -0.210 0.000 0.635 376 A CB -1.258 17.656 19.000 -0.145 0.000 0.810 376 A HN 0.457 nan 8.150 nan 0.000 0.446 377 T N -0.809 113.624 114.554 -0.203 0.000 2.788 377 T HA -0.174 4.173 4.350 -0.005 0.000 0.268 377 T C 1.862 176.408 174.700 -0.256 0.000 1.044 377 T CA 1.580 63.580 62.100 -0.167 0.000 1.139 377 T CB -0.627 68.196 68.868 -0.076 0.000 0.867 377 T HN 0.608 nan 8.240 nan 0.000 0.454 378 C N 0.874 119.918 119.300 -0.426 0.000 2.422 378 C HA -0.061 4.396 4.460 -0.005 0.000 0.279 378 C C 3.052 177.932 174.990 -0.184 0.000 1.305 378 C CA -0.179 58.539 59.018 -0.501 0.000 1.757 378 C CB -1.438 26.008 27.740 -0.491 0.000 1.962 378 C HN 0.670 nan 8.230 nan 0.000 0.499 379 C N 0.875 120.102 119.300 -0.122 0.000 2.446 379 C HA -0.008 4.449 4.460 -0.005 0.000 0.277 379 C C 3.142 178.131 174.990 -0.001 0.000 1.275 379 C CA 1.129 60.144 59.018 -0.005 0.000 1.727 379 C CB -1.500 26.214 27.740 -0.044 0.000 2.010 379 C HN 0.700 nan 8.230 nan 0.000 0.486 380 A N 0.765 123.547 122.820 -0.063 0.000 1.902 380 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 380 A C 2.277 179.826 177.584 -0.059 0.000 1.181 380 A CA 2.023 54.031 52.037 -0.050 0.000 0.623 380 A CB -0.633 18.328 19.000 -0.064 0.000 0.818 380 A HN 0.673 nan 8.150 nan 0.000 0.443 381 K N -1.792 118.514 120.400 -0.157 0.000 2.097 381 K HA -0.172 4.145 4.320 -0.005 0.000 0.206 381 K C 0.851 177.353 176.600 -0.163 0.000 1.049 381 K CA 1.465 57.590 56.287 -0.270 0.000 0.933 381 K CB -0.172 31.976 32.500 -0.586 0.000 0.717 381 K HN 0.667 nan 8.250 nan 0.000 0.442 382 W N 0.876 122.192 121.300 0.026 0.000 2.991 382 W HA 0.231 4.888 4.660 -0.005 0.000 0.391 382 W C -0.125 176.406 176.519 0.020 0.000 1.054 382 W CA -0.569 56.794 57.345 0.030 0.000 1.856 382 W CB -0.525 28.956 29.460 0.037 0.000 1.132 382 W HN 0.233 nan 8.180 nan 0.000 0.601 383 N N -0.362 118.448 118.700 0.183 0.000 2.776 383 N HA -0.185 4.552 4.740 -0.005 0.000 0.250 383 N C 0.720 176.293 175.510 0.104 0.000 1.112 383 N CA 1.833 54.952 53.050 0.115 0.000 0.733 383 N CB -1.405 37.146 38.487 0.106 0.000 1.097 383 N HN 0.126 nan 8.380 nan 0.000 0.558 384 T N -4.328 110.298 114.554 0.120 0.000 3.186 384 T HA 0.238 4.585 4.350 -0.005 0.000 0.257 384 T C 1.202 175.935 174.700 0.055 0.000 1.029 384 T CA -0.004 62.152 62.100 0.094 0.000 0.916 384 T CB 0.334 69.279 68.868 0.127 0.000 1.041 384 T HN 0.227 nan 8.240 nan 0.000 0.562 385 E N 2.123 122.345 120.200 0.036 0.000 2.118 385 E HA -0.155 4.192 4.350 -0.005 0.000 0.195 385 E C 1.653 178.260 176.600 0.011 0.000 0.992 385 E CA 1.428 57.833 56.400 0.008 0.000 0.804 385 E CB 0.046 29.746 29.700 0.001 0.000 0.741 385 E HN 0.735 nan 8.360 nan 0.000 0.458 386 D N -0.474 119.940 120.400 0.024 0.000 2.340 386 D HA -0.021 4.616 4.640 -0.005 0.000 0.217 386 D C 0.567 176.886 176.300 0.030 0.000 1.081 386 D CA 0.167 54.182 54.000 0.026 0.000 0.842 386 D CB 0.274 41.089 40.800 0.026 0.000 0.934 386 D HN -0.098 nan 8.370 nan 0.000 0.511 387 K N 0.237 120.659 120.400 0.036 0.000 2.514 387 K HA 0.227 4.544 4.320 -0.005 0.000 0.207 387 K C -0.273 176.353 176.600 0.044 0.000 1.035 387 K CA -0.253 56.058 56.287 0.039 0.000 1.113 387 K CB 1.297 33.822 32.500 0.042 0.000 0.846 387 K HN 0.163 nan 8.250 nan 0.000 0.491 388 V N -4.232 115.706 119.914 0.040 0.000 3.078 388 V HA 0.402 4.519 4.120 -0.005 0.000 0.311 388 V C 0.949 177.064 176.094 0.035 0.000 1.138 388 V CA -0.912 61.414 62.300 0.044 0.000 1.007 388 V CB 1.958 33.811 31.823 0.050 0.000 1.045 388 V HN -0.054 nan 8.190 nan 0.000 0.432 389 S N 0.186 115.911 115.700 0.042 0.000 2.368 389 S HA -0.059 4.408 4.470 -0.005 0.000 0.225 389 S C 0.471 175.096 174.600 0.042 0.000 1.030 389 S CA 2.112 60.351 58.200 0.066 0.000 0.999 389 S CB -0.415 62.850 63.200 0.108 0.000 0.844 389 S HN 1.126 nan 8.310 nan 0.000 0.459 390 H N -0.769 118.165 119.070 -0.226 0.000 3.087 390 H HA 0.516 5.069 4.556 -0.005 0.000 0.348 390 H C -1.829 173.343 175.328 -0.261 0.000 1.092 390 H CA -0.613 55.193 56.048 -0.402 0.000 1.285 390 H CB 1.108 30.218 29.762 -1.086 0.000 1.875 390 H HN -0.103 nan 8.280 nan 0.000 0.512 391 V N 4.460 124.051 119.914 -0.539 0.000 2.334 391 V HA 0.292 4.410 4.120 -0.005 0.000 0.281 391 V C 0.479 176.161 176.094 -0.687 0.000 1.016 391 V CA -0.554 61.472 62.300 -0.456 0.000 0.832 391 V CB 1.094 32.785 31.823 -0.219 0.000 0.999 391 V HN 0.879 nan 8.190 nan 0.000 0.439 392 S N 3.236 118.572 115.700 -0.607 0.000 2.568 392 S HA 0.064 4.531 4.470 -0.005 0.000 0.282 392 S C 1.531 176.099 174.600 -0.053 0.000 1.338 392 S CA 0.325 58.340 58.200 -0.307 0.000 1.045 392 S CB 0.948 64.231 63.200 0.137 0.000 0.873 392 S HN 1.022 nan 8.310 nan 0.000 0.516 393 T N 1.350 115.972 114.554 0.114 0.000 3.100 393 T HA 0.275 4.622 4.350 -0.005 0.000 0.253 393 T C 0.662 175.477 174.700 0.192 0.000 1.118 393 T CA 0.257 62.453 62.100 0.160 0.000 1.058 393 T CB -0.027 68.965 68.868 0.205 0.000 0.953 393 T HN 0.634 nan 8.240 nan 0.000 0.515 394 G N -0.436 108.523 108.800 0.265 0.000 2.728 394 G HA2 0.554 4.512 3.960 -0.005 0.000 0.296 394 G HA3 0.554 4.512 3.960 -0.005 0.000 0.296 394 G C 0.736 175.619 174.900 -0.028 0.000 1.401 394 G CA -0.269 44.858 45.100 0.044 0.000 1.007 394 G HN 0.230 nan 8.290 nan 0.000 0.527 395 G N 2.025 110.790 108.800 -0.057 0.000 2.424 395 G HA2 0.078 4.035 3.960 -0.005 0.000 0.214 395 G HA3 0.078 4.035 3.960 -0.005 0.000 0.214 395 G C 1.745 176.539 174.900 -0.176 0.000 1.202 395 G CA 1.366 46.414 45.100 -0.087 0.000 0.793 395 G HN 0.857 nan 8.290 nan 0.000 0.534 396 G N 1.071 109.735 108.800 -0.227 0.000 2.418 396 G HA2 0.051 4.008 3.960 -0.005 0.000 0.217 396 G HA3 0.051 4.008 3.960 -0.005 0.000 0.217 396 G C 2.057 176.537 174.900 -0.701 0.000 1.158 396 G CA 1.603 46.475 45.100 -0.379 0.000 0.771 396 G HN 0.656 nan 8.290 nan 0.000 0.545 397 A N 1.186 123.459 122.820 -0.911 0.000 1.933 397 A HA -0.032 4.285 4.320 -0.005 0.000 0.218 397 A C 2.739 180.024 177.584 -0.499 0.000 1.175 397 A CA 2.540 54.067 52.037 -0.850 0.000 0.628 397 A CB -0.795 17.669 19.000 -0.894 0.000 0.814 397 A HN 0.765 nan 8.150 nan 0.000 0.444 398 S N -0.493 114.967 115.700 -0.401 0.000 2.382 398 S HA -0.124 4.343 4.470 -0.005 0.000 0.228 398 S C 1.811 176.183 174.600 -0.380 0.000 1.027 398 S CA 1.523 59.435 58.200 -0.480 0.000 0.991 398 S CB -0.432 62.519 63.200 -0.416 0.000 0.823 398 S HN 0.222 nan 8.310 nan 0.000 0.469 399 L N 1.984 123.053 121.223 -0.257 0.000 2.083 399 L HA 0.091 4.428 4.340 -0.005 0.000 0.209 399 L C 2.859 179.642 176.870 -0.146 0.000 1.083 399 L CA 1.611 56.354 54.840 -0.162 0.000 0.752 399 L CB -1.556 40.426 42.059 -0.128 0.000 0.899 399 L HN 0.432 nan 8.230 nan 0.000 0.433 400 E N -0.445 119.643 120.200 -0.187 0.000 2.077 400 E HA -0.191 4.156 4.350 -0.005 0.000 0.193 400 E C 2.372 178.918 176.600 -0.090 0.000 0.989 400 E CA 0.850 57.177 56.400 -0.122 0.000 0.800 400 E CB -0.059 29.565 29.700 -0.128 0.000 0.746 400 E HN 0.436 nan 8.360 nan 0.000 0.452 401 L N 0.499 121.643 121.223 -0.131 0.000 2.017 401 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 401 L C 2.573 179.420 176.870 -0.039 0.000 1.073 401 L CA 0.871 55.660 54.840 -0.085 0.000 0.745 401 L CB -0.380 41.591 42.059 -0.148 0.000 0.894 401 L HN 0.147 nan 8.230 nan 0.000 0.432 402 L N -0.660 120.523 121.223 -0.067 0.000 2.191 402 L HA -0.198 4.139 4.340 -0.005 0.000 0.212 402 L C 2.116 178.999 176.870 0.020 0.000 1.103 402 L CA 1.069 55.920 54.840 0.018 0.000 0.769 402 L CB -0.415 41.661 42.059 0.027 0.000 0.908 402 L HN 0.266 nan 8.230 nan 0.000 0.438 403 E N -0.109 120.086 120.200 -0.008 0.000 2.482 403 E HA -0.018 4.329 4.350 -0.005 0.000 0.196 403 E C 1.388 177.995 176.600 0.011 0.000 1.047 403 E CA 0.497 56.897 56.400 0.000 0.000 0.869 403 E CB 0.101 29.793 29.700 -0.013 0.000 0.836 403 E HN 0.527 nan 8.360 nan 0.000 0.520 404 G N 1.678 110.488 108.800 0.017 0.000 2.143 404 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.249 404 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.249 404 G C 0.010 174.921 174.900 0.018 0.000 0.981 404 G CA 0.158 45.273 45.100 0.025 0.000 0.665 404 G HN 0.133 nan 8.290 nan 0.000 0.528 405 K N -0.059 120.345 120.400 0.007 0.000 2.098 405 K HA 0.656 4.973 4.320 -0.005 0.000 0.257 405 K C 0.270 176.878 176.600 0.013 0.000 0.999 405 K CA -0.676 55.615 56.287 0.007 0.000 0.924 405 K CB 2.465 34.964 32.500 -0.001 0.000 1.028 405 K HN 0.225 nan 8.250 nan 0.000 0.466 406 V N 2.589 122.512 119.914 0.016 0.000 2.686 406 V HA 0.230 4.347 4.120 -0.005 0.000 0.295 406 V C -0.563 175.544 176.094 0.022 0.000 1.057 406 V CA -0.651 61.663 62.300 0.023 0.000 1.012 406 V CB 0.685 32.521 31.823 0.022 0.000 1.006 406 V HN 0.494 nan 8.190 nan 0.000 0.477 407 L N 7.969 129.211 121.223 0.032 0.000 2.272 407 L HA 0.423 4.761 4.340 -0.005 0.000 0.289 407 L C -1.653 175.232 176.870 0.025 0.000 1.032 407 L CA -1.588 53.270 54.840 0.030 0.000 0.810 407 L CB 1.554 43.640 42.059 0.045 0.000 1.205 407 L HN 0.478 nan 8.230 nan 0.000 0.422 408 P HA -0.128 nan 4.420 nan 0.000 0.218 408 P C 1.501 178.806 177.300 0.008 0.000 1.148 408 P CA 1.042 64.140 63.100 -0.003 0.000 0.822 408 P CB 0.302 31.983 31.700 -0.032 0.000 0.784 409 G N -0.264 108.541 108.800 0.010 0.000 2.418 409 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.217 409 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.217 409 G C 1.587 176.528 174.900 0.068 0.000 1.158 409 G CA 0.692 45.816 45.100 0.040 0.000 0.771 409 G HN 0.155 nan 8.290 nan 0.000 0.545 410 V N 1.395 121.352 119.914 0.070 0.000 2.358 410 V HA -0.132 3.986 4.120 -0.005 0.000 0.246 410 V C 2.496 178.625 176.094 0.059 0.000 1.047 410 V CA 2.074 64.420 62.300 0.077 0.000 1.035 410 V CB -0.447 31.429 31.823 0.088 0.000 0.658 410 V HN 0.231 nan 8.190 nan 0.000 0.452 411 D N 0.666 121.094 120.400 0.046 0.000 2.178 411 D HA -0.090 4.547 4.640 -0.005 0.000 0.201 411 D C 2.104 178.424 176.300 0.032 0.000 0.980 411 D CA 1.522 55.543 54.000 0.034 0.000 0.842 411 D CB -0.275 40.540 40.800 0.024 0.000 0.948 411 D HN 0.456 nan 8.370 nan 0.000 0.472 412 A N 0.208 123.050 122.820 0.037 0.000 2.168 412 A HA 0.030 4.347 4.320 -0.005 0.000 0.215 412 A C 1.217 178.830 177.584 0.047 0.000 1.152 412 A CA 0.154 52.210 52.037 0.031 0.000 0.716 412 A CB -0.354 18.663 19.000 0.029 0.000 0.794 412 A HN 0.160 nan 8.150 nan 0.000 0.465 413 L N -0.027 121.235 121.223 0.065 0.000 2.476 413 L HA 0.125 4.463 4.340 -0.005 0.000 0.264 413 L C 0.724 177.624 176.870 0.051 0.000 1.224 413 L CA -0.427 54.458 54.840 0.076 0.000 0.821 413 L CB 0.501 42.604 42.059 0.072 0.000 1.101 413 L HN 0.073 nan 8.230 nan 0.000 0.488 414 S N 0.854 116.585 115.700 0.052 0.000 2.565 414 S HA 0.185 4.652 4.470 -0.005 0.000 0.276 414 S C -0.171 174.446 174.600 0.028 0.000 1.326 414 S CA -0.740 57.482 58.200 0.036 0.000 1.045 414 S CB 0.308 63.531 63.200 0.037 0.000 0.918 414 S HN 0.454 nan 8.310 nan 0.000 0.505 415 N N 3.395 122.107 118.700 0.022 0.000 2.455 415 N HA 0.276 5.014 4.740 -0.005 0.000 0.280 415 N C 0.588 176.108 175.510 0.016 0.000 1.055 415 N CA -0.449 52.612 53.050 0.018 0.000 0.961 415 N CB 0.771 39.267 38.487 0.015 0.000 1.121 415 N HN 0.656 nan 8.380 nan 0.000 0.476 416 I N 0.000 120.579 120.570 0.015 0.000 2.984 416 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 416 I CA 0.000 61.308 61.300 0.014 0.000 1.566 416 I CB 0.000 38.008 38.000 0.013 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494