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 3noe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIAGSMVALV TPFDAQGRLD WDSLAKLVDF HLQDGTNAIV AVGTTGESAT DATA SEQUENCE LDVEEHIQVV RRVVDQVKGR IPVIAGTGAN STREAVALTE AAKSGGADAC DATA SEQUENCE LLVTPYYNKP TQEGMYQHFR HIAEAVAIPQ ILYNVPGRTS CDMLPETVER DATA SEQUENCE LSKVPNIIGI KEATGDLQRA KEVIERVGKD FLVYSGDDAT AVELMLLGGK DATA SEQUENCE GNISVTANVA PRAMSDLCAA AMRGDAAAAR AINDRLMPLH KALFIESNPI DATA SEQUENCE PVKWALHEMG LIPEGIRLPL TWLSPHCHDP LRQAMRQTGV LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N 1.741 122.330 120.570 0.032 0.000 2.382 2 I HA 0.805 4.965 4.170 -0.017 0.000 0.285 2 I C -0.349 175.779 176.117 0.018 0.000 1.007 2 I CA -0.593 60.704 61.300 -0.005 0.000 1.142 2 I CB 1.515 39.501 38.000 -0.023 0.000 1.289 2 I HN 0.153 nan 8.210 nan 0.000 0.453 3 A N 4.408 127.212 122.820 -0.026 0.000 2.608 3 A HA 0.943 5.252 4.320 -0.017 0.000 0.292 3 A C -0.180 177.377 177.584 -0.045 0.000 1.066 3 A CA 0.000 52.040 52.037 0.004 0.000 0.676 3 A CB 1.445 20.494 19.000 0.081 0.000 1.277 3 A HN 1.168 nan 8.150 nan 0.000 0.413 4 G N -0.312 108.465 108.800 -0.038 0.000 2.451 4 G HA2 0.308 4.258 3.960 -0.017 0.000 0.208 4 G HA3 0.308 4.258 3.960 -0.017 0.000 0.208 4 G C 0.398 175.253 174.900 -0.075 0.000 1.248 4 G CA 0.284 45.359 45.100 -0.041 0.000 0.989 4 G HN 2.156 nan 8.290 nan 0.000 0.559 5 S N 0.449 116.115 115.700 -0.058 0.000 2.509 5 S HA 0.528 4.988 4.470 -0.017 0.000 0.287 5 S C 0.422 174.964 174.600 -0.098 0.000 1.248 5 S CA 0.600 58.764 58.200 -0.061 0.000 1.089 5 S CB -0.668 62.511 63.200 -0.035 0.000 0.900 5 S HN 0.511 nan 8.310 nan 0.000 0.496 6 M N 4.945 124.468 119.600 -0.129 0.000 2.326 6 M HA 0.393 4.863 4.480 -0.017 0.000 0.306 6 M C -0.818 175.388 176.300 -0.155 0.000 1.054 6 M CA -0.728 54.472 55.300 -0.167 0.000 0.922 6 M CB 2.147 34.602 32.600 -0.242 0.000 1.632 6 M HN 0.365 nan 8.290 nan 0.000 0.436 7 V N 2.925 122.723 119.914 -0.194 0.000 2.439 7 V HA 0.627 4.736 4.120 -0.017 0.000 0.282 7 V C -0.054 175.942 176.094 -0.164 0.000 1.039 7 V CA -0.286 61.882 62.300 -0.220 0.000 0.913 7 V CB 1.467 32.987 31.823 -0.504 0.000 0.983 7 V HN 0.931 nan 8.190 nan 0.000 0.460 8 A N 7.472 130.233 122.820 -0.099 0.000 2.805 8 A HA 0.429 4.738 4.320 -0.017 0.000 0.301 8 A C -0.185 177.368 177.584 -0.053 0.000 1.557 8 A CA -0.211 51.795 52.037 -0.051 0.000 1.254 8 A CB -0.430 18.570 19.000 -0.000 0.000 1.114 8 A HN 0.932 nan 8.150 nan 0.000 0.553 9 L N 4.002 125.180 121.223 -0.075 0.000 2.455 9 L HA 0.283 4.612 4.340 -0.017 0.000 0.272 9 L C 0.832 177.687 176.870 -0.026 0.000 1.174 9 L CA -0.085 54.717 54.840 -0.064 0.000 0.869 9 L CB 0.917 42.936 42.059 -0.067 0.000 1.130 9 L HN 0.637 nan 8.230 nan 0.000 0.474 10 V N 2.354 122.258 119.914 -0.017 0.000 3.611 10 V HA 0.366 4.476 4.120 -0.017 0.000 0.296 10 V C 0.089 176.126 176.094 -0.095 0.000 1.091 10 V CA -0.155 62.117 62.300 -0.046 0.000 1.103 10 V CB 1.144 32.942 31.823 -0.042 0.000 1.157 10 V HN 0.855 nan 8.190 nan 0.000 0.471 11 T N 2.905 117.334 114.554 -0.208 0.000 3.008 11 T HA 0.465 4.805 4.350 -0.017 0.000 0.328 11 T C -2.803 171.492 174.700 -0.676 0.000 1.020 11 T CA -0.648 61.251 62.100 -0.335 0.000 1.043 11 T CB 1.202 69.904 68.868 -0.277 0.000 1.010 11 T HN 0.756 nan 8.240 nan 0.000 0.466 12 P HA 0.274 nan 4.420 nan 0.000 0.264 12 P C -0.936 176.045 177.300 -0.531 0.000 1.183 12 P CA -0.010 62.845 63.100 -0.409 0.000 0.763 12 P CB 0.245 31.820 31.700 -0.209 0.000 0.807 13 F N 0.927 120.815 119.950 -0.102 0.000 2.603 13 F HA 0.340 4.871 4.527 0.008 0.000 0.317 13 F C 0.410 176.124 175.800 -0.144 0.000 1.066 13 F CA -1.173 56.746 58.000 -0.134 0.000 0.941 13 F CB 0.971 39.913 39.000 -0.097 0.000 1.291 13 F HN 0.241 nan 8.300 nan 0.000 0.472 14 D N 0.162 120.598 120.400 0.060 0.000 2.387 14 D HA 0.500 5.129 4.640 -0.017 0.000 0.255 14 D C 0.981 177.231 176.300 -0.082 0.000 1.081 14 D CA -0.445 53.527 54.000 -0.046 0.000 0.994 14 D CB 0.608 41.373 40.800 -0.058 0.000 1.127 14 D HN 0.591 nan 8.370 nan 0.000 0.513 15 A N -0.105 122.632 122.820 -0.137 0.000 2.009 15 A HA -0.304 4.006 4.320 -0.017 0.000 0.222 15 A C 1.884 179.389 177.584 -0.131 0.000 1.175 15 A CA 1.865 53.799 52.037 -0.171 0.000 0.651 15 A CB -0.797 18.104 19.000 -0.165 0.000 0.815 15 A HN 0.509 nan 8.150 nan 0.000 0.459 16 Q N -2.371 117.367 119.800 -0.103 0.000 2.389 16 Q HA 0.315 4.645 4.340 -0.017 0.000 0.204 16 Q C 1.519 177.445 176.000 -0.124 0.000 0.944 16 Q CA 1.148 56.892 55.803 -0.098 0.000 0.908 16 Q CB 0.173 28.865 28.738 -0.077 0.000 1.002 16 Q HN 0.958 nan 8.270 nan 0.000 0.493 17 G N -0.451 108.267 108.800 -0.138 0.000 2.352 17 G HA2 -0.237 3.712 3.960 -0.017 0.000 0.204 17 G HA3 -0.237 3.712 3.960 -0.017 0.000 0.204 17 G C 0.145 174.869 174.900 -0.294 0.000 1.004 17 G CA -0.329 44.613 45.100 -0.263 0.000 0.648 17 G HN 0.235 nan 8.290 nan 0.000 0.491 18 R N 0.253 120.670 120.500 -0.139 0.000 2.784 18 R HA 0.467 4.797 4.340 -0.017 0.000 0.266 18 R C 0.374 176.677 176.300 0.005 0.000 1.044 18 R CA -0.268 55.779 56.100 -0.089 0.000 1.151 18 R CB 0.256 30.514 30.300 -0.070 0.000 1.037 18 R HN 0.226 nan 8.270 nan 0.000 0.478 19 L N 1.038 122.215 121.223 -0.077 0.000 2.439 19 L HA 0.055 4.384 4.340 -0.017 0.000 0.269 19 L C 0.619 177.179 176.870 -0.517 0.000 1.179 19 L CA 0.731 55.401 54.840 -0.283 0.000 0.828 19 L CB 0.266 41.907 42.059 -0.697 0.000 1.106 19 L HN 0.492 nan 8.230 nan 0.000 0.467 20 D N 1.284 121.414 120.400 -0.452 0.000 2.485 20 D HA 0.088 4.717 4.640 -0.017 0.000 0.256 20 D C 0.580 176.743 176.300 -0.228 0.000 1.141 20 D CA -0.338 53.481 54.000 -0.301 0.000 0.942 20 D CB 0.281 40.996 40.800 -0.142 0.000 1.003 20 D HN 0.483 nan 8.370 nan 0.000 0.507 21 W N 1.636 122.949 121.300 0.022 0.000 2.313 21 W HA -0.195 4.458 4.660 -0.011 0.000 0.293 21 W C 1.691 178.216 176.519 0.009 0.000 1.216 21 W CA 0.152 57.506 57.345 0.015 0.000 1.223 21 W CB 0.006 29.476 29.460 0.016 0.000 1.138 21 W HN 0.320 nan 8.180 nan 0.000 0.535 22 D N -0.280 120.234 120.400 0.191 0.000 2.123 22 D HA -0.156 4.474 4.640 -0.017 0.000 0.196 22 D C 2.182 178.526 176.300 0.073 0.000 0.992 22 D CA 1.828 55.895 54.000 0.112 0.000 0.833 22 D CB -0.468 40.372 40.800 0.067 0.000 0.954 22 D HN -0.021 nan 8.370 nan 0.000 0.455 23 S N -0.240 115.484 115.700 0.040 0.000 2.395 23 S HA -0.032 4.427 4.470 -0.017 0.000 0.225 23 S C 1.728 176.349 174.600 0.037 0.000 1.027 23 S CA 0.007 58.215 58.200 0.014 0.000 0.965 23 S CB -0.100 63.084 63.200 -0.027 0.000 0.812 23 S HN 0.138 nan 8.310 nan 0.000 0.482 24 L N 2.296 123.555 121.223 0.060 0.000 2.046 24 L HA -0.006 4.324 4.340 -0.017 0.000 0.208 24 L C 2.385 179.325 176.870 0.117 0.000 1.077 24 L CA 1.737 56.633 54.840 0.093 0.000 0.747 24 L CB -1.070 41.087 42.059 0.163 0.000 0.896 24 L HN 0.266 nan 8.230 nan 0.000 0.432 25 A N -0.837 122.059 122.820 0.126 0.000 1.908 25 A HA -0.226 4.083 4.320 -0.017 0.000 0.218 25 A C 2.344 179.981 177.584 0.089 0.000 1.181 25 A CA 1.888 53.987 52.037 0.104 0.000 0.627 25 A CB -0.465 18.592 19.000 0.096 0.000 0.818 25 A HN 0.458 nan 8.150 nan 0.000 0.445 26 K N -0.392 120.052 120.400 0.074 0.000 2.025 26 K HA -0.015 4.294 4.320 -0.017 0.000 0.207 26 K C 1.971 178.633 176.600 0.104 0.000 1.049 26 K CA 1.227 57.550 56.287 0.061 0.000 0.933 26 K CB -0.487 32.020 32.500 0.013 0.000 0.714 26 K HN 0.495 nan 8.250 nan 0.000 0.438 27 L N 0.936 122.229 121.223 0.116 0.000 2.043 27 L HA -0.221 4.109 4.340 -0.017 0.000 0.212 27 L C 2.481 179.540 176.870 0.315 0.000 1.075 27 L CA 1.151 56.125 54.840 0.223 0.000 0.752 27 L CB -0.725 41.454 42.059 0.199 0.000 0.891 27 L HN -0.019 nan 8.230 nan 0.000 0.432 28 V N -0.324 119.714 119.914 0.207 0.000 2.427 28 V HA -0.263 3.847 4.120 -0.017 0.000 0.248 28 V C 2.107 178.290 176.094 0.148 0.000 1.051 28 V CA 1.763 64.167 62.300 0.174 0.000 1.048 28 V CB -0.455 31.434 31.823 0.110 0.000 0.666 28 V HN 0.445 nan 8.190 nan 0.000 0.456 29 D N -0.743 119.737 120.400 0.132 0.000 2.149 29 D HA -0.129 4.500 4.640 -0.017 0.000 0.201 29 D C 1.913 178.290 176.300 0.129 0.000 0.972 29 D CA 0.974 55.036 54.000 0.103 0.000 0.835 29 D CB -0.151 40.699 40.800 0.083 0.000 0.966 29 D HN 0.425 nan 8.370 nan 0.000 0.476 30 F N 2.000 121.923 119.950 -0.044 0.000 2.046 30 F HA -0.227 4.311 4.527 0.019 0.000 0.297 30 F C 2.219 177.913 175.800 -0.176 0.000 1.123 30 F CA 1.817 59.732 58.000 -0.142 0.000 1.199 30 F CB -0.829 38.031 39.000 -0.234 0.000 0.972 30 F HN 0.032 nan 8.300 nan 0.000 0.474 31 H N -0.727 118.264 119.070 -0.131 0.000 2.457 31 H HA -0.062 4.468 4.556 -0.044 0.000 0.294 31 H C 2.006 177.244 175.328 -0.149 0.000 1.064 31 H CA 1.249 57.145 56.048 -0.254 0.000 1.330 31 H CB -0.282 29.408 29.762 -0.121 0.000 1.395 31 H HN 0.333 nan 8.280 nan 0.000 0.541 32 L N 0.428 121.668 121.223 0.028 0.000 1.948 32 L HA -0.223 4.107 4.340 -0.017 0.000 0.212 32 L C 2.605 179.458 176.870 -0.028 0.000 1.074 32 L CA 1.742 56.589 54.840 0.011 0.000 0.753 32 L CB -0.555 41.523 42.059 0.030 0.000 0.888 32 L HN 0.288 nan 8.230 nan 0.000 0.432 33 Q N -0.653 119.130 119.800 -0.029 0.000 2.029 33 Q HA -0.304 4.025 4.340 -0.017 0.000 0.209 33 Q C 1.711 177.662 176.000 -0.083 0.000 0.999 33 Q CA 2.398 58.179 55.803 -0.037 0.000 0.857 33 Q CB -0.347 28.388 28.738 -0.005 0.000 0.926 33 Q HN 0.529 nan 8.270 nan 0.000 0.415 34 D N -0.987 119.306 120.400 -0.179 0.000 2.384 34 D HA -0.036 4.594 4.640 -0.017 0.000 0.222 34 D C 0.659 176.870 176.300 -0.149 0.000 0.976 34 D CA 1.269 55.136 54.000 -0.222 0.000 0.915 34 D CB -0.160 40.351 40.800 -0.481 0.000 0.896 34 D HN 0.625 nan 8.370 nan 0.000 0.523 35 G N 0.494 109.232 108.800 -0.104 0.000 2.203 35 G HA2 -0.236 3.714 3.960 -0.017 0.000 0.231 35 G HA3 -0.236 3.714 3.960 -0.017 0.000 0.231 35 G C 0.271 175.140 174.900 -0.051 0.000 1.058 35 G CA 0.133 45.195 45.100 -0.064 0.000 0.781 35 G HN 0.235 nan 8.290 nan 0.000 0.496 36 T N 0.913 115.445 114.554 -0.037 0.000 2.884 36 T HA 0.248 4.588 4.350 -0.017 0.000 0.298 36 T C 1.482 176.155 174.700 -0.044 0.000 0.998 36 T CA -0.155 61.928 62.100 -0.028 0.000 1.124 36 T CB 0.821 69.688 68.868 -0.002 0.000 0.931 36 T HN 0.250 nan 8.240 nan 0.000 0.531 37 N N 1.301 119.966 118.700 -0.058 0.000 2.494 37 N HA 0.159 4.888 4.740 -0.017 0.000 0.182 37 N C 0.308 175.773 175.510 -0.075 0.000 1.076 37 N CA 0.210 53.223 53.050 -0.061 0.000 0.908 37 N CB 0.173 38.623 38.487 -0.063 0.000 0.967 37 N HN 0.770 nan 8.380 nan 0.000 0.449 38 A N -0.061 122.703 122.820 -0.094 0.000 2.581 38 A HA 0.554 4.863 4.320 -0.017 0.000 0.294 38 A C -1.513 175.998 177.584 -0.121 0.000 1.035 38 A CA -0.647 51.329 52.037 -0.102 0.000 0.684 38 A CB 0.553 19.476 19.000 -0.128 0.000 1.282 38 A HN 0.010 nan 8.150 nan 0.000 0.417 39 I N 0.862 121.371 120.570 -0.102 0.000 2.441 39 I HA 0.540 4.700 4.170 -0.017 0.000 0.295 39 I C -0.689 175.374 176.117 -0.090 0.000 0.994 39 I CA -0.988 60.245 61.300 -0.112 0.000 1.144 39 I CB 2.127 40.081 38.000 -0.076 0.000 1.314 39 I HN 0.328 nan 8.210 nan 0.000 0.445 40 V N 6.105 125.964 119.914 -0.091 0.000 2.284 40 V HA 0.511 4.621 4.120 -0.017 0.000 0.274 40 V C 0.323 176.406 176.094 -0.019 0.000 1.023 40 V CA -0.514 61.754 62.300 -0.052 0.000 0.808 40 V CB 1.120 32.905 31.823 -0.063 0.000 1.035 40 V HN 0.816 nan 8.190 nan 0.000 0.445 41 A N 3.531 126.353 122.820 0.003 0.000 2.316 41 A HA 0.677 4.986 4.320 -0.017 0.000 0.284 41 A C 0.697 178.323 177.584 0.071 0.000 1.115 41 A CA -0.249 51.803 52.037 0.025 0.000 0.812 41 A CB 0.881 19.891 19.000 0.018 0.000 1.064 41 A HN 1.542 nan 8.150 nan 0.000 0.489 42 V N 1.093 121.062 119.914 0.092 0.000 5.767 42 V HA -0.225 3.885 4.120 -0.017 0.000 0.311 42 V C 1.039 177.228 176.094 0.159 0.000 0.532 42 V CA 1.059 63.457 62.300 0.163 0.000 0.659 42 V CB -2.340 29.670 31.823 0.312 0.000 0.353 42 V HN 1.573 nan 8.190 nan 0.000 1.082 43 G N -0.080 108.791 108.800 0.120 0.000 2.702 43 G HA2 0.509 4.459 3.960 -0.017 0.000 0.254 43 G HA3 0.509 4.459 3.960 -0.017 0.000 0.254 43 G C 0.891 175.865 174.900 0.124 0.000 1.380 43 G CA 0.427 45.613 45.100 0.144 0.000 1.042 43 G HN 0.364 nan 8.290 nan 0.000 0.557 44 T N 0.158 114.803 114.554 0.153 0.000 2.746 44 T HA -0.113 4.226 4.350 -0.017 0.000 0.267 44 T C 2.496 177.244 174.700 0.080 0.000 1.039 44 T CA 2.002 64.163 62.100 0.103 0.000 1.142 44 T CB -0.430 68.517 68.868 0.133 0.000 0.866 44 T HN 0.382 nan 8.240 nan 0.000 0.444 45 T N 1.127 115.731 114.554 0.084 0.000 2.915 45 T HA 0.033 4.372 4.350 -0.017 0.000 0.269 45 T C 1.996 176.710 174.700 0.023 0.000 1.071 45 T CA 1.072 63.199 62.100 0.043 0.000 1.132 45 T CB -0.447 68.442 68.868 0.034 0.000 0.878 45 T HN 0.525 nan 8.240 nan 0.000 0.479 46 G N 0.810 109.633 108.800 0.037 0.000 3.124 46 G HA2 0.119 4.069 3.960 -0.017 0.000 0.212 46 G HA3 0.119 4.069 3.960 -0.017 0.000 0.212 46 G C 0.040 174.965 174.900 0.042 0.000 1.181 46 G CA -0.306 44.806 45.100 0.020 0.000 0.803 46 G HN 0.571 nan 8.290 nan 0.000 0.529 47 E N 0.086 120.322 120.200 0.060 0.000 2.252 47 E HA -0.261 4.079 4.350 -0.017 0.000 0.218 47 E C 1.643 178.308 176.600 0.109 0.000 1.253 47 E CA 0.338 56.797 56.400 0.098 0.000 0.705 47 E CB -1.673 28.132 29.700 0.174 0.000 1.172 47 E HN 0.666 nan 8.360 nan 0.000 0.369 48 S N -1.038 114.711 115.700 0.081 0.000 2.469 48 S HA -0.037 4.423 4.470 -0.017 0.000 0.238 48 S C 1.909 176.530 174.600 0.034 0.000 0.998 48 S CA 0.687 58.934 58.200 0.079 0.000 0.957 48 S CB 0.225 63.469 63.200 0.074 0.000 0.764 48 S HN 0.509 nan 8.310 nan 0.000 0.514 49 A N 1.591 124.413 122.820 0.004 0.000 2.123 49 A HA 0.170 4.479 4.320 -0.017 0.000 0.214 49 A C 1.919 179.503 177.584 0.000 0.000 1.152 49 A CA 1.107 53.124 52.037 -0.032 0.000 0.728 49 A CB -0.594 18.349 19.000 -0.095 0.000 0.814 49 A HN 0.702 nan 8.150 nan 0.000 0.464 50 T N -2.107 112.471 114.554 0.039 0.000 3.331 50 T HA 0.628 4.968 4.350 -0.017 0.000 0.282 50 T C -0.262 174.471 174.700 0.054 0.000 1.010 50 T CA -0.325 61.794 62.100 0.032 0.000 0.928 50 T CB -0.566 68.314 68.868 0.021 0.000 1.154 50 T HN 0.099 nan 8.240 nan 0.000 0.516 51 L N 2.743 124.016 121.223 0.084 0.000 2.325 51 L HA 0.464 4.794 4.340 -0.017 0.000 0.281 51 L C -0.368 176.555 176.870 0.088 0.000 1.004 51 L CA -1.183 53.725 54.840 0.114 0.000 0.823 51 L CB 1.462 43.636 42.059 0.190 0.000 1.236 51 L HN 0.327 nan 8.230 nan 0.000 0.415 52 D N 2.661 123.108 120.400 0.077 0.000 2.472 52 D HA -0.030 4.600 4.640 -0.017 0.000 0.237 52 D C 1.490 177.861 176.300 0.118 0.000 1.141 52 D CA -0.302 53.741 54.000 0.073 0.000 0.875 52 D CB 1.592 42.427 40.800 0.059 0.000 1.192 52 D HN 0.382 nan 8.370 nan 0.000 0.450 53 V N 0.457 120.436 119.914 0.108 0.000 2.363 53 V HA -0.376 3.733 4.120 -0.017 0.000 0.254 53 V C 2.201 178.407 176.094 0.186 0.000 1.074 53 V CA 2.357 64.747 62.300 0.149 0.000 1.069 53 V CB -1.170 30.713 31.823 0.099 0.000 0.659 53 V HN 0.742 nan 8.190 nan 0.000 0.455 54 E N 0.884 121.164 120.200 0.133 0.000 2.077 54 E HA -0.235 4.105 4.350 -0.017 0.000 0.193 54 E C 2.201 178.890 176.600 0.148 0.000 0.989 54 E CA 1.916 58.387 56.400 0.119 0.000 0.800 54 E CB -0.391 29.364 29.700 0.092 0.000 0.746 54 E HN 0.783 nan 8.360 nan 0.000 0.452 55 E N -0.759 119.542 120.200 0.167 0.000 2.152 55 E HA -0.186 4.154 4.350 -0.017 0.000 0.192 55 E C 1.987 178.725 176.600 0.231 0.000 0.983 55 E CA 0.839 57.361 56.400 0.202 0.000 0.818 55 E CB -0.203 29.603 29.700 0.177 0.000 0.758 55 E HN 0.454 nan 8.360 nan 0.000 0.467 56 H N 1.216 120.361 119.070 0.125 0.000 2.387 56 H HA -0.108 4.437 4.556 -0.019 0.000 0.299 56 H C 1.991 177.385 175.328 0.110 0.000 1.090 56 H CA 1.613 57.731 56.048 0.116 0.000 1.332 56 H CB 0.142 29.962 29.762 0.097 0.000 1.386 56 H HN 0.229 nan 8.280 nan 0.000 0.516 57 I N -0.967 119.569 120.570 -0.057 0.000 2.716 57 I HA -0.076 4.084 4.170 -0.017 0.000 0.259 57 I C 2.354 178.452 176.117 -0.033 0.000 1.172 57 I CA 0.313 61.559 61.300 -0.091 0.000 1.478 57 I CB -0.408 37.598 38.000 0.009 0.000 1.104 57 I HN 0.119 nan 8.210 nan 0.000 0.439 58 Q N 1.617 121.441 119.800 0.040 0.000 1.993 58 Q HA -0.135 4.195 4.340 -0.017 0.000 0.202 58 Q C 2.620 178.674 176.000 0.090 0.000 0.984 58 Q CA 2.059 57.898 55.803 0.061 0.000 0.837 58 Q CB -0.246 28.601 28.738 0.183 0.000 0.902 58 Q HN 0.419 nan 8.270 nan 0.000 0.423 59 V N 0.444 120.485 119.914 0.211 0.000 2.231 59 V HA -0.293 3.817 4.120 -0.017 0.000 0.248 59 V C 2.355 178.500 176.094 0.084 0.000 1.054 59 V CA 1.818 64.264 62.300 0.243 0.000 1.015 59 V CB -0.664 31.263 31.823 0.174 0.000 0.638 59 V HN 0.215 nan 8.190 nan 0.000 0.444 60 V N -0.313 119.585 119.914 -0.028 0.000 2.282 60 V HA -0.332 3.778 4.120 -0.017 0.000 0.249 60 V C 2.570 178.644 176.094 -0.033 0.000 1.057 60 V CA 2.352 64.619 62.300 -0.054 0.000 1.032 60 V CB -0.857 30.889 31.823 -0.127 0.000 0.645 60 V HN 0.473 nan 8.190 nan 0.000 0.447 61 R N 0.060 120.533 120.500 -0.045 0.000 2.103 61 R HA -0.180 4.150 4.340 -0.017 0.000 0.234 61 R C 2.409 178.673 176.300 -0.060 0.000 1.132 61 R CA 1.984 58.051 56.100 -0.055 0.000 0.925 61 R CB -0.458 29.797 30.300 -0.076 0.000 0.842 61 R HN 0.494 nan 8.270 nan 0.000 0.430 62 R N 0.369 120.818 120.500 -0.085 0.000 2.341 62 R HA -0.046 4.283 4.340 -0.017 0.000 0.213 62 R C 1.943 178.239 176.300 -0.005 0.000 1.082 62 R CA 0.645 56.691 56.100 -0.091 0.000 1.017 62 R CB -0.022 30.153 30.300 -0.208 0.000 0.860 62 R HN 0.153 nan 8.270 nan 0.000 0.473 63 V N -0.344 119.580 119.914 0.016 0.000 2.436 63 V HA -0.106 4.003 4.120 -0.017 0.000 0.240 63 V C 2.236 178.334 176.094 0.007 0.000 1.040 63 V CA 0.845 63.163 62.300 0.030 0.000 1.052 63 V CB 0.007 31.851 31.823 0.034 0.000 0.707 63 V HN 0.004 nan 8.190 nan 0.000 0.469 64 V N 0.428 120.338 119.914 -0.007 0.000 2.332 64 V HA -0.303 3.807 4.120 -0.017 0.000 0.248 64 V C 2.357 178.442 176.094 -0.015 0.000 1.055 64 V CA 2.374 64.666 62.300 -0.012 0.000 1.038 64 V CB -0.679 31.133 31.823 -0.019 0.000 0.651 64 V HN 0.540 nan 8.190 nan 0.000 0.450 65 D N -0.656 119.730 120.400 -0.024 0.000 2.116 65 D HA -0.232 4.398 4.640 -0.017 0.000 0.193 65 D C 2.246 178.536 176.300 -0.017 0.000 0.998 65 D CA 1.788 55.771 54.000 -0.028 0.000 0.836 65 D CB -0.125 40.646 40.800 -0.049 0.000 0.951 65 D HN 0.554 nan 8.370 nan 0.000 0.449 66 Q N -0.099 119.697 119.800 -0.008 0.000 2.137 66 Q HA -0.067 4.263 4.340 -0.017 0.000 0.198 66 Q C 2.174 178.179 176.000 0.008 0.000 0.960 66 Q CA 0.630 56.436 55.803 0.005 0.000 0.847 66 Q CB 0.219 28.969 28.738 0.021 0.000 0.915 66 Q HN 0.084 nan 8.270 nan 0.000 0.448 67 V N 1.261 121.179 119.914 0.008 0.000 2.287 67 V HA -0.235 3.875 4.120 -0.017 0.000 0.248 67 V C 1.104 177.198 176.094 0.000 0.000 1.053 67 V CA 1.881 64.184 62.300 0.006 0.000 1.027 67 V CB -0.560 31.263 31.823 0.001 0.000 0.646 67 V HN 0.590 nan 8.190 nan 0.000 0.447 68 K N -0.569 119.829 120.400 -0.004 0.000 3.372 68 K HA -0.211 4.099 4.320 -0.017 0.000 0.272 68 K C 0.772 177.368 176.600 -0.006 0.000 1.037 68 K CA 0.433 56.717 56.287 -0.006 0.000 0.777 68 K CB -1.513 30.984 32.500 -0.005 0.000 1.347 68 K HN 0.963 nan 8.250 nan 0.000 0.460 69 G N 0.022 108.818 108.800 -0.007 0.000 2.205 69 G HA2 -0.422 3.527 3.960 -0.017 0.000 0.269 69 G HA3 -0.422 3.527 3.960 -0.017 0.000 0.269 69 G C 0.938 175.833 174.900 -0.008 0.000 0.977 69 G CA 0.931 46.026 45.100 -0.007 0.000 0.652 69 G HN 0.599 nan 8.290 nan 0.000 0.539 70 R N 0.059 120.555 120.500 -0.007 0.000 2.073 70 R HA 0.167 4.496 4.340 -0.017 0.000 0.234 70 R C 1.716 178.010 176.300 -0.011 0.000 1.134 70 R CA 1.674 57.769 56.100 -0.007 0.000 0.952 70 R CB -0.240 30.057 30.300 -0.005 0.000 0.850 70 R HN 0.783 nan 8.270 nan 0.000 0.433 71 I N -2.343 118.219 120.570 -0.014 0.000 2.934 71 I HA 0.492 4.652 4.170 -0.017 0.000 0.306 71 I C -2.830 173.273 176.117 -0.024 0.000 1.110 71 I CA -3.398 57.890 61.300 -0.021 0.000 1.019 71 I CB 2.272 40.257 38.000 -0.025 0.000 1.227 71 I HN -0.300 nan 8.210 nan 0.000 0.434 72 P HA 0.148 nan 4.420 nan 0.000 0.267 72 P C -0.817 176.459 177.300 -0.040 0.000 1.205 72 P CA -0.064 63.015 63.100 -0.034 0.000 0.765 72 P CB 0.796 32.470 31.700 -0.043 0.000 0.828 73 V N 5.808 125.705 119.914 -0.030 0.000 2.357 73 V HA 0.337 4.447 4.120 -0.017 0.000 0.284 73 V C 0.335 176.414 176.094 -0.024 0.000 1.018 73 V CA -0.376 61.907 62.300 -0.028 0.000 0.841 73 V CB 0.924 32.736 31.823 -0.018 0.000 0.991 73 V HN 0.410 nan 8.190 nan 0.000 0.437 74 I N 4.207 124.759 120.570 -0.031 0.000 2.377 74 I HA 0.701 4.861 4.170 -0.017 0.000 0.293 74 I C 0.416 176.538 176.117 0.009 0.000 0.987 74 I CA -0.444 60.845 61.300 -0.018 0.000 1.185 74 I CB 1.798 39.771 38.000 -0.046 0.000 1.341 74 I HN 0.644 nan 8.210 nan 0.000 0.455 75 A N 4.634 127.476 122.820 0.037 0.000 2.304 75 A HA 0.722 5.032 4.320 -0.017 0.000 0.323 75 A C 0.230 177.894 177.584 0.134 0.000 1.195 75 A CA -0.551 51.531 52.037 0.075 0.000 0.826 75 A CB 0.997 20.035 19.000 0.063 0.000 1.184 75 A HN 0.836 nan 8.150 nan 0.000 0.496 76 G N 0.725 109.632 108.800 0.178 0.000 2.380 76 G HA2 0.432 4.382 3.960 -0.017 0.000 0.262 76 G HA3 0.432 4.382 3.960 -0.017 0.000 0.262 76 G C 0.605 175.655 174.900 0.249 0.000 1.243 76 G CA 0.558 45.781 45.100 0.204 0.000 0.865 76 G HN 1.344 nan 8.290 nan 0.000 0.513 77 T N -0.640 114.031 114.554 0.196 0.000 3.253 77 T HA 0.310 4.650 4.350 -0.017 0.000 0.299 77 T C 0.914 175.697 174.700 0.139 0.000 0.927 77 T CA 0.320 62.514 62.100 0.157 0.000 0.926 77 T CB 0.260 69.232 68.868 0.172 0.000 1.183 77 T HN 0.763 nan 8.240 nan 0.000 0.557 78 G N 0.969 109.878 108.800 0.182 0.000 2.403 78 G HA2 0.623 4.572 3.960 -0.017 0.000 0.259 78 G HA3 0.623 4.572 3.960 -0.017 0.000 0.259 78 G C -0.107 174.923 174.900 0.217 0.000 1.244 78 G CA -0.039 45.196 45.100 0.226 0.000 0.849 78 G HN 0.741 nan 8.290 nan 0.000 0.532 79 A N 1.939 124.856 122.820 0.161 0.000 2.387 79 A HA 0.675 4.984 4.320 -0.017 0.000 0.298 79 A C 0.752 178.241 177.584 -0.160 0.000 1.165 79 A CA -0.651 51.430 52.037 0.074 0.000 0.814 79 A CB 1.333 20.364 19.000 0.052 0.000 1.357 79 A HN 0.716 nan 8.150 nan 0.000 0.443 80 N N -0.465 117.973 118.700 -0.437 0.000 2.230 80 N HA 0.078 4.807 4.740 -0.017 0.000 0.202 80 N C -0.143 175.173 175.510 -0.323 0.000 1.119 80 N CA 0.569 53.266 53.050 -0.589 0.000 0.851 80 N CB 0.605 38.560 38.487 -0.886 0.000 0.990 80 N HN 0.365 nan 8.380 nan 0.000 0.497 81 S N -0.776 114.827 115.700 -0.161 0.000 2.498 81 S HA 0.343 4.803 4.470 -0.017 0.000 0.317 81 S C 0.650 175.248 174.600 -0.003 0.000 1.090 81 S CA -0.536 57.612 58.200 -0.087 0.000 1.089 81 S CB 0.934 64.103 63.200 -0.051 0.000 0.997 81 S HN 0.166 nan 8.310 nan 0.000 0.470 82 T N 4.805 119.368 114.554 0.014 0.000 2.788 82 T HA -0.118 4.221 4.350 -0.017 0.000 0.268 82 T C 1.861 176.507 174.700 -0.090 0.000 1.044 82 T CA 1.612 63.725 62.100 0.023 0.000 1.139 82 T CB -0.262 68.558 68.868 -0.080 0.000 0.867 82 T HN 0.734 nan 8.240 nan 0.000 0.454 83 R N 1.371 121.817 120.500 -0.089 0.000 2.073 83 R HA -0.068 4.262 4.340 -0.017 0.000 0.234 83 R C 2.343 178.633 176.300 -0.016 0.000 1.134 83 R CA 1.765 57.828 56.100 -0.060 0.000 0.952 83 R CB -0.250 30.023 30.300 -0.044 0.000 0.850 83 R HN 0.443 nan 8.270 nan 0.000 0.433 84 E N -0.517 119.680 120.200 -0.005 0.000 2.265 84 E HA -0.164 4.175 4.350 -0.017 0.000 0.196 84 E C 1.556 178.173 176.600 0.028 0.000 0.996 84 E CA 0.933 57.341 56.400 0.013 0.000 0.832 84 E CB -0.011 29.697 29.700 0.013 0.000 0.756 84 E HN 0.543 nan 8.360 nan 0.000 0.491 85 A N 0.265 123.105 122.820 0.033 0.000 1.874 85 A HA -0.081 4.228 4.320 -0.017 0.000 0.214 85 A C 2.326 179.939 177.584 0.047 0.000 1.189 85 A CA 1.036 53.105 52.037 0.053 0.000 0.615 85 A CB -0.532 18.506 19.000 0.063 0.000 0.830 85 A HN 0.190 nan 8.150 nan 0.000 0.443 86 V N 0.273 120.205 119.914 0.031 0.000 2.469 86 V HA -0.263 3.847 4.120 -0.017 0.000 0.251 86 V C 2.964 179.094 176.094 0.059 0.000 1.064 86 V CA 1.826 64.159 62.300 0.055 0.000 1.066 86 V CB -1.325 30.544 31.823 0.077 0.000 0.667 86 V HN 0.599 nan 8.190 nan 0.000 0.461 87 A N -0.245 122.605 122.820 0.051 0.000 1.898 87 A HA -0.107 4.203 4.320 -0.017 0.000 0.216 87 A C 2.204 179.834 177.584 0.076 0.000 1.181 87 A CA 1.641 53.712 52.037 0.056 0.000 0.620 87 A CB -0.413 18.614 19.000 0.044 0.000 0.819 87 A HN 0.509 nan 8.150 nan 0.000 0.442 88 L N -0.965 120.305 121.223 0.077 0.000 2.179 88 L HA -0.079 4.251 4.340 -0.017 0.000 0.208 88 L C 2.636 179.603 176.870 0.162 0.000 1.096 88 L CA 1.399 56.309 54.840 0.117 0.000 0.779 88 L CB -0.505 41.574 42.059 0.034 0.000 0.922 88 L HN 0.338 nan 8.230 nan 0.000 0.443 89 T N -1.082 113.542 114.554 0.117 0.000 2.770 89 T HA -0.200 4.139 4.350 -0.017 0.000 0.263 89 T C 1.726 176.480 174.700 0.089 0.000 1.039 89 T CA 1.123 63.287 62.100 0.108 0.000 1.142 89 T CB -0.049 68.871 68.868 0.087 0.000 0.868 89 T HN 0.305 nan 8.240 nan 0.000 0.435 90 E N 0.896 121.143 120.200 0.078 0.000 2.070 90 E HA -0.193 4.146 4.350 -0.017 0.000 0.197 90 E C 2.375 179.014 176.600 0.066 0.000 1.004 90 E CA 1.186 57.623 56.400 0.062 0.000 0.805 90 E CB -0.189 29.546 29.700 0.058 0.000 0.744 90 E HN 0.476 nan 8.360 nan 0.000 0.451 91 A N 1.014 123.888 122.820 0.089 0.000 1.877 91 A HA -0.101 4.209 4.320 -0.017 0.000 0.216 91 A C 2.389 180.015 177.584 0.071 0.000 1.186 91 A CA 1.837 53.929 52.037 0.092 0.000 0.620 91 A CB -0.811 18.277 19.000 0.146 0.000 0.822 91 A HN 0.401 nan 8.150 nan 0.000 0.443 92 A N -0.182 122.696 122.820 0.097 0.000 1.933 92 A HA -0.186 4.123 4.320 -0.017 0.000 0.218 92 A C 2.129 179.732 177.584 0.032 0.000 1.175 92 A CA 2.095 54.163 52.037 0.052 0.000 0.628 92 A CB -0.472 18.585 19.000 0.095 0.000 0.814 92 A HN 0.598 nan 8.150 nan 0.000 0.444 93 K N 0.577 121.003 120.400 0.043 0.000 2.002 93 K HA -0.130 4.180 4.320 -0.017 0.000 0.209 93 K C 1.466 178.078 176.600 0.019 0.000 1.048 93 K CA 1.686 57.990 56.287 0.029 0.000 0.930 93 K CB -0.266 32.254 32.500 0.032 0.000 0.714 93 K HN 0.515 nan 8.250 nan 0.000 0.438 94 S N -0.779 114.935 115.700 0.022 0.000 3.227 94 S HA 0.161 4.620 4.470 -0.017 0.000 0.249 94 S C 0.704 175.308 174.600 0.007 0.000 1.322 94 S CA -0.063 58.146 58.200 0.015 0.000 1.253 94 S CB 0.405 63.617 63.200 0.021 0.000 1.076 94 S HN 0.452 nan 8.310 nan 0.000 0.471 95 G N -0.333 108.466 108.800 -0.000 0.000 2.599 95 G HA2 0.503 4.452 3.960 -0.017 0.000 0.196 95 G HA3 0.503 4.452 3.960 -0.017 0.000 0.196 95 G C 0.850 175.740 174.900 -0.016 0.000 1.148 95 G CA 0.045 45.136 45.100 -0.015 0.000 0.809 95 G HN 1.424 nan 8.290 nan 0.000 0.764 96 G N -0.495 108.301 108.800 -0.008 0.000 2.192 96 G HA2 0.231 4.181 3.960 -0.017 0.000 0.193 96 G HA3 0.231 4.181 3.960 -0.017 0.000 0.193 96 G C 0.651 175.547 174.900 -0.007 0.000 0.999 96 G CA 0.494 45.589 45.100 -0.008 0.000 0.659 96 G HN 1.450 nan 8.290 nan 0.000 0.503 97 A N 0.015 122.832 122.820 -0.005 0.000 2.492 97 A HA 0.518 4.827 4.320 -0.017 0.000 0.236 97 A C 0.981 178.567 177.584 0.002 0.000 1.078 97 A CA 1.402 53.438 52.037 -0.002 0.000 0.773 97 A CB 0.232 19.235 19.000 0.005 0.000 1.023 97 A HN 0.254 nan 8.150 nan 0.000 0.504 98 D N -0.564 119.836 120.400 -0.001 0.000 2.355 98 D HA 0.448 5.078 4.640 -0.017 0.000 0.206 98 D C 0.435 176.738 176.300 0.005 0.000 1.010 98 D CA 1.522 55.522 54.000 -0.000 0.000 0.875 98 D CB 0.412 41.208 40.800 -0.007 0.000 0.966 98 D HN 0.826 nan 8.370 nan 0.000 0.512 99 A N -0.885 121.939 122.820 0.008 0.000 2.586 99 A HA 0.638 4.947 4.320 -0.017 0.000 0.290 99 A C -1.522 176.079 177.584 0.028 0.000 1.086 99 A CA -0.695 51.351 52.037 0.015 0.000 0.665 99 A CB 1.006 20.011 19.000 0.008 0.000 1.279 99 A HN 0.143 nan 8.150 nan 0.000 0.423 100 C N -0.027 119.297 119.300 0.039 0.000 2.634 100 C HA 0.767 5.216 4.460 -0.017 0.000 0.313 100 C C -0.812 174.219 174.990 0.067 0.000 1.198 100 C CA -0.481 58.575 59.018 0.064 0.000 1.605 100 C CB 1.157 28.947 27.740 0.082 0.000 2.196 100 C HN 0.846 nan 8.230 nan 0.000 0.486 101 L N 3.446 124.727 121.223 0.097 0.000 2.280 101 L HA 0.726 5.056 4.340 -0.017 0.000 0.287 101 L C -1.083 175.900 176.870 0.188 0.000 1.023 101 L CA -0.135 54.778 54.840 0.121 0.000 0.819 101 L CB 0.544 42.672 42.059 0.115 0.000 1.212 101 L HN 0.575 nan 8.230 nan 0.000 0.420 102 L N 6.036 127.369 121.223 0.183 0.000 2.325 102 L HA 0.545 4.874 4.340 -0.017 0.000 0.281 102 L C -0.156 176.899 176.870 0.308 0.000 1.004 102 L CA -0.571 54.416 54.840 0.245 0.000 0.823 102 L CB 1.788 43.991 42.059 0.241 0.000 1.236 102 L HN 0.388 nan 8.230 nan 0.000 0.415 103 V N 2.855 122.950 119.914 0.301 0.000 2.732 103 V HA 0.364 4.474 4.120 -0.017 0.000 0.297 103 V C 0.590 176.887 176.094 0.338 0.000 1.060 103 V CA -0.301 62.101 62.300 0.170 0.000 1.038 103 V CB 1.838 33.595 31.823 -0.109 0.000 1.003 103 V HN 0.919 nan 8.190 nan 0.000 0.481 104 T N 5.502 120.255 114.554 0.332 0.000 2.932 104 T HA 0.199 4.538 4.350 -0.017 0.000 0.312 104 T C -2.568 172.165 174.700 0.054 0.000 1.071 104 T CA -1.017 61.282 62.100 0.331 0.000 1.128 104 T CB 0.304 69.325 68.868 0.254 0.000 0.984 104 T HN 0.635 nan 8.240 nan 0.000 0.549 105 P HA 0.077 nan 4.420 nan 0.000 0.256 105 P C -0.432 176.701 177.300 -0.279 0.000 1.189 105 P CA -0.034 62.814 63.100 -0.421 0.000 0.808 105 P CB -0.576 30.784 31.700 -0.568 0.000 0.793 106 Y N 2.338 122.620 120.300 -0.029 0.000 2.326 106 Y HA 0.199 4.740 4.550 -0.014 0.000 0.333 106 Y C 1.636 177.594 175.900 0.096 0.000 1.240 106 Y CA -0.978 57.135 58.100 0.021 0.000 1.365 106 Y CB -0.156 38.319 38.460 0.026 0.000 1.289 106 Y HN 0.454 nan 8.280 nan 0.000 0.548 107 Y N 1.431 121.804 120.300 0.121 0.000 3.049 107 Y HA -0.467 4.073 4.550 -0.017 0.000 0.478 107 Y C 1.265 177.157 175.900 -0.013 0.000 1.177 107 Y CA 2.229 60.370 58.100 0.067 0.000 2.663 107 Y CB -1.595 36.946 38.460 0.135 0.000 0.854 107 Y HN 0.868 nan 8.280 nan 0.000 0.525 108 N N 0.607 119.168 118.700 -0.232 0.000 2.412 108 N HA 0.062 4.792 4.740 -0.017 0.000 0.184 108 N C 0.280 175.644 175.510 -0.242 0.000 1.101 108 N CA 0.426 53.284 53.050 -0.319 0.000 0.881 108 N CB 0.029 38.385 38.487 -0.219 0.000 0.969 108 N HN 0.410 nan 8.380 nan 0.000 0.459 109 K N 0.861 121.151 120.400 -0.183 0.000 3.653 109 K HA -0.102 4.207 4.320 -0.017 0.000 0.275 109 K C -2.305 174.224 176.600 -0.117 0.000 0.962 109 K CA -0.205 56.005 56.287 -0.128 0.000 0.773 109 K CB -0.809 31.618 32.500 -0.123 0.000 1.463 109 K HN 0.395 nan 8.250 nan 0.000 0.450 110 P HA 0.015 nan 4.420 nan 0.000 0.271 110 P C -0.071 177.188 177.300 -0.068 0.000 1.233 110 P CA -0.314 62.713 63.100 -0.122 0.000 0.789 110 P CB 0.588 32.178 31.700 -0.184 0.000 0.951 111 T N -0.324 114.200 114.554 -0.050 0.000 2.847 111 T HA 0.092 4.432 4.350 -0.017 0.000 0.279 111 T C 1.184 175.886 174.700 0.003 0.000 0.984 111 T CA -0.749 61.339 62.100 -0.020 0.000 0.988 111 T CB 0.460 69.320 68.868 -0.014 0.000 1.040 111 T HN 0.276 nan 8.240 nan 0.000 0.528 112 Q N 0.338 120.152 119.800 0.022 0.000 2.124 112 Q HA -0.138 4.192 4.340 -0.017 0.000 0.202 112 Q C 2.174 178.228 176.000 0.089 0.000 0.977 112 Q CA 1.526 57.362 55.803 0.056 0.000 0.850 112 Q CB -0.405 28.359 28.738 0.044 0.000 0.901 112 Q HN 0.825 nan 8.270 nan 0.000 0.429 113 E N 0.271 120.508 120.200 0.062 0.000 2.106 113 E HA -0.099 4.241 4.350 -0.017 0.000 0.192 113 E C 1.923 178.600 176.600 0.127 0.000 0.984 113 E CA 1.529 57.983 56.400 0.090 0.000 0.806 113 E CB -0.627 29.097 29.700 0.039 0.000 0.750 113 E HN 0.340 nan 8.360 nan 0.000 0.458 114 G N 0.125 108.957 108.800 0.052 0.000 2.403 114 G HA2 -0.202 3.748 3.960 -0.017 0.000 0.216 114 G HA3 -0.202 3.748 3.960 -0.017 0.000 0.216 114 G C 1.659 176.551 174.900 -0.014 0.000 1.154 114 G CA 0.783 45.889 45.100 0.010 0.000 0.784 114 G HN 0.233 nan 8.290 nan 0.000 0.538 115 M N -0.748 118.843 119.600 -0.015 0.000 2.108 115 M HA -0.050 4.420 4.480 -0.017 0.000 0.261 115 M C 2.352 178.681 176.300 0.048 0.000 1.066 115 M CA 1.364 56.624 55.300 -0.067 0.000 1.107 115 M CB -0.347 32.286 32.600 0.054 0.000 1.356 115 M HN 0.378 nan 8.290 nan 0.000 0.406 116 Y N 1.026 121.368 120.300 0.070 0.000 2.089 116 Y HA -0.309 4.230 4.550 -0.017 0.000 0.282 116 Y C 2.415 178.382 175.900 0.112 0.000 1.139 116 Y CA 2.069 60.247 58.100 0.130 0.000 1.123 116 Y CB -0.471 38.042 38.460 0.087 0.000 0.980 116 Y HN 0.146 nan 8.280 nan 0.000 0.493 117 Q N -0.873 118.953 119.800 0.044 0.000 2.437 117 Q HA -0.152 4.178 4.340 -0.017 0.000 0.210 117 Q C 1.875 177.850 176.000 -0.042 0.000 0.972 117 Q CA 1.611 57.393 55.803 -0.034 0.000 0.903 117 Q CB -0.426 28.377 28.738 0.108 0.000 0.967 117 Q HN 0.754 nan 8.270 nan 0.000 0.486 118 H N -1.327 117.624 119.070 -0.197 0.000 2.284 118 H HA -0.060 4.485 4.556 -0.018 0.000 0.304 118 H C 0.964 176.164 175.328 -0.213 0.000 1.069 118 H CA 1.882 57.754 56.048 -0.293 0.000 1.327 118 H CB -0.255 29.179 29.762 -0.547 0.000 1.387 118 H HN 0.253 nan 8.280 nan 0.000 0.498 119 F N 0.596 120.476 119.950 -0.117 0.000 2.234 119 F HA 0.048 4.564 4.527 -0.018 0.000 0.299 119 F C 2.839 178.532 175.800 -0.177 0.000 1.087 119 F CA 1.202 59.102 58.000 -0.166 0.000 1.340 119 F CB -0.524 38.456 39.000 -0.034 0.000 1.031 119 F HN 0.180 nan 8.300 nan 0.000 0.500 120 R N -0.604 119.832 120.500 -0.108 0.000 2.090 120 R HA -0.176 4.154 4.340 -0.017 0.000 0.228 120 R C 2.206 178.470 176.300 -0.061 0.000 1.110 120 R CA 1.542 57.550 56.100 -0.154 0.000 0.973 120 R CB -0.552 29.540 30.300 -0.348 0.000 0.869 120 R HN 0.354 nan 8.270 nan 0.000 0.440 121 H N 0.406 119.394 119.070 -0.135 0.000 2.289 121 H HA -0.122 4.423 4.556 -0.018 0.000 0.296 121 H C 2.000 177.278 175.328 -0.083 0.000 1.091 121 H CA 2.615 58.604 56.048 -0.099 0.000 1.274 121 H CB -0.082 29.616 29.762 -0.105 0.000 1.364 121 H HN 0.188 nan 8.280 nan 0.000 0.490 122 I N 0.268 120.905 120.570 0.112 0.000 2.226 122 I HA -0.245 3.915 4.170 -0.017 0.000 0.245 122 I C 2.794 178.935 176.117 0.040 0.000 1.100 122 I CA 0.952 62.297 61.300 0.074 0.000 1.374 122 I CB -0.587 37.419 38.000 0.009 0.000 1.057 122 I HN 0.434 nan 8.210 nan 0.000 0.413 123 A N 0.604 123.441 122.820 0.029 0.000 1.972 123 A HA -0.209 4.101 4.320 -0.017 0.000 0.219 123 A C 2.203 179.782 177.584 -0.009 0.000 1.169 123 A CA 1.614 53.661 52.037 0.017 0.000 0.635 123 A CB -0.517 18.494 19.000 0.019 0.000 0.810 123 A HN 0.466 nan 8.150 nan 0.000 0.446 124 E N -0.263 119.910 120.200 -0.045 0.000 2.047 124 E HA -0.079 4.261 4.350 -0.017 0.000 0.191 124 E C 2.379 178.936 176.600 -0.072 0.000 0.987 124 E CA 0.928 57.283 56.400 -0.075 0.000 0.799 124 E CB -0.290 29.325 29.700 -0.143 0.000 0.752 124 E HN 0.605 nan 8.360 nan 0.000 0.449 125 A N 1.213 123.985 122.820 -0.080 0.000 1.902 125 A HA -0.065 4.244 4.320 -0.017 0.000 0.217 125 A C 1.277 178.861 177.584 0.000 0.000 1.181 125 A CA 0.862 52.874 52.037 -0.041 0.000 0.623 125 A CB 0.027 19.033 19.000 0.010 0.000 0.818 125 A HN 0.082 nan 8.150 nan 0.000 0.443 126 V N -0.123 119.800 119.914 0.016 0.000 2.350 126 V HA 0.546 4.656 4.120 -0.017 0.000 0.285 126 V C 0.380 176.486 176.094 0.020 0.000 1.014 126 V CA -0.531 61.784 62.300 0.024 0.000 0.831 126 V CB 0.782 32.629 31.823 0.039 0.000 1.000 126 V HN 0.475 nan 8.190 nan 0.000 0.433 127 A N 6.729 129.558 122.820 0.015 0.000 2.993 127 A HA 0.540 4.850 4.320 -0.017 0.000 0.281 127 A C -0.153 177.441 177.584 0.017 0.000 1.847 127 A CA 0.540 52.585 52.037 0.013 0.000 1.470 127 A CB -0.750 18.256 19.000 0.009 0.000 1.028 127 A HN 0.853 nan 8.150 nan 0.000 0.604 128 I N 1.681 122.263 120.570 0.021 0.000 2.753 128 I HA 0.356 4.515 4.170 -0.017 0.000 0.291 128 I C -2.844 173.287 176.117 0.023 0.000 1.425 128 I CA -2.426 58.888 61.300 0.022 0.000 1.039 128 I CB 2.664 40.680 38.000 0.027 0.000 1.349 128 I HN 0.172 nan 8.210 nan 0.000 0.430 129 P HA 0.080 nan 4.420 nan 0.000 0.264 129 P C -1.672 175.639 177.300 0.018 0.000 1.179 129 P CA 0.270 63.380 63.100 0.016 0.000 0.763 129 P CB 0.311 32.018 31.700 0.011 0.000 0.806 130 Q N 1.695 121.502 119.800 0.012 0.000 2.331 130 Q HA 0.567 4.897 4.340 -0.017 0.000 0.272 130 Q C -0.840 175.145 176.000 -0.025 0.000 1.062 130 Q CA -0.481 55.327 55.803 0.008 0.000 0.806 130 Q CB 2.090 30.838 28.738 0.017 0.000 1.312 130 Q HN 0.371 nan 8.270 nan 0.000 0.431 131 I N 3.449 124.007 120.570 -0.020 0.000 2.354 131 I HA 0.284 4.443 4.170 -0.017 0.000 0.286 131 I C -0.265 175.821 176.117 -0.051 0.000 1.007 131 I CA -0.608 60.666 61.300 -0.042 0.000 1.167 131 I CB 0.858 38.883 38.000 0.040 0.000 1.320 131 I HN 0.394 nan 8.210 nan 0.000 0.458 132 L N 5.532 126.682 121.223 -0.122 0.000 2.482 132 L HA 0.075 4.405 4.340 -0.017 0.000 0.273 132 L C -0.691 176.205 176.870 0.043 0.000 1.228 132 L CA 0.204 54.942 54.840 -0.170 0.000 0.827 132 L CB 0.054 41.986 42.059 -0.210 0.000 1.099 132 L HN 0.480 nan 8.230 nan 0.000 0.494 133 Y N 2.290 122.559 120.300 -0.052 0.000 2.322 133 Y HA 0.348 4.886 4.550 -0.020 0.000 0.324 133 Y C -0.849 175.108 175.900 0.095 0.000 1.027 133 Y CA -1.807 56.323 58.100 0.049 0.000 1.179 133 Y CB 1.257 39.767 38.460 0.084 0.000 1.136 133 Y HN 0.539 nan 8.280 nan 0.000 0.449 134 N N 4.108 123.105 118.700 0.495 0.000 2.446 134 N HA 0.536 5.266 4.740 -0.017 0.000 0.265 134 N C -1.905 173.803 175.510 0.330 0.000 0.975 134 N CA -0.238 52.997 53.050 0.308 0.000 0.928 134 N CB 1.577 40.182 38.487 0.198 0.000 1.160 134 N HN 0.386 nan 8.380 nan 0.000 0.495 135 V N 6.808 126.845 119.914 0.205 0.000 2.763 135 V HA 0.388 4.497 4.120 -0.017 0.000 0.257 135 V C -2.154 173.989 176.094 0.082 0.000 0.906 135 V CA -1.373 61.029 62.300 0.170 0.000 0.894 135 V CB 1.529 33.475 31.823 0.206 0.000 1.052 135 V HN 0.591 nan 8.190 nan 0.000 0.491 136 P HA -0.048 nan 4.420 nan 0.000 0.215 136 P C 1.689 179.020 177.300 0.051 0.000 1.153 136 P CA 1.976 65.112 63.100 0.061 0.000 0.853 136 P CB 0.157 31.890 31.700 0.055 0.000 0.788 137 G N -0.534 108.295 108.800 0.048 0.000 2.516 137 G HA2 -0.248 3.701 3.960 -0.017 0.000 0.221 137 G HA3 -0.248 3.701 3.960 -0.017 0.000 0.221 137 G C 1.603 176.529 174.900 0.043 0.000 1.107 137 G CA 0.581 45.705 45.100 0.041 0.000 0.747 137 G HN 0.285 nan 8.290 nan 0.000 0.567 138 R N -0.847 119.678 120.500 0.041 0.000 2.279 138 R HA 0.071 4.400 4.340 -0.017 0.000 0.195 138 R C 2.668 178.992 176.300 0.040 0.000 0.905 138 R CA 1.168 57.284 56.100 0.028 0.000 1.044 138 R CB 0.085 30.387 30.300 0.004 0.000 1.056 138 R HN 0.477 nan 8.270 nan 0.000 0.535 139 T N -3.009 111.582 114.554 0.061 0.000 2.983 139 T HA 0.087 4.427 4.350 -0.017 0.000 0.250 139 T C 0.977 175.742 174.700 0.107 0.000 1.037 139 T CA 0.586 62.754 62.100 0.113 0.000 1.142 139 T CB 0.220 69.149 68.868 0.102 0.000 0.876 139 T HN 0.009 nan 8.240 nan 0.000 0.455 140 S N 0.108 115.851 115.700 0.071 0.000 3.305 140 S HA -0.125 4.335 4.470 -0.017 0.000 0.279 140 S C 0.240 174.859 174.600 0.033 0.000 1.292 140 S CA 0.316 58.548 58.200 0.053 0.000 0.914 140 S CB -2.359 60.880 63.200 0.066 0.000 1.125 140 S HN 1.288 nan 8.310 nan 0.000 0.668 141 C N -0.084 119.239 119.300 0.037 0.000 3.236 141 C HA 0.942 5.391 4.460 -0.017 0.000 0.312 141 C C -1.447 173.570 174.990 0.044 0.000 1.374 141 C CA -0.508 58.526 59.018 0.025 0.000 1.455 141 C CB 2.116 29.859 27.740 0.005 0.000 1.834 141 C HN 0.488 nan 8.230 nan 0.000 0.460 142 D N 1.078 121.506 120.400 0.047 0.000 2.931 142 D HA 0.300 4.929 4.640 -0.017 0.000 0.215 142 D C -1.148 175.199 176.300 0.079 0.000 1.297 142 D CA -0.150 53.889 54.000 0.065 0.000 0.892 142 D CB 1.684 42.514 40.800 0.051 0.000 1.642 142 D HN 0.901 nan 8.370 nan 0.000 0.560 143 M N 5.358 125.024 119.600 0.111 0.000 2.497 143 M HA 0.331 4.801 4.480 -0.017 0.000 0.336 143 M C -0.675 175.685 176.300 0.101 0.000 1.378 143 M CA -0.377 55.002 55.300 0.132 0.000 1.375 143 M CB -0.058 32.657 32.600 0.192 0.000 1.337 143 M HN 0.371 nan 8.290 nan 0.000 0.461 144 L N 7.625 128.894 121.223 0.077 0.000 2.529 144 L HA 0.005 4.335 4.340 -0.017 0.000 0.287 144 L C -1.084 175.820 176.870 0.056 0.000 1.241 144 L CA -0.876 53.997 54.840 0.056 0.000 0.857 144 L CB 0.070 42.153 42.059 0.039 0.000 1.113 144 L HN 0.543 nan 8.230 nan 0.000 0.504 145 P HA -0.197 nan 4.420 nan 0.000 0.217 145 P C 0.871 178.183 177.300 0.019 0.000 1.148 145 P CA 1.352 64.472 63.100 0.033 0.000 0.828 145 P CB 0.223 31.937 31.700 0.022 0.000 0.783 146 E N -0.771 119.438 120.200 0.014 0.000 2.267 146 E HA -0.102 4.237 4.350 -0.017 0.000 0.197 146 E C 1.914 178.517 176.600 0.005 0.000 0.998 146 E CA 1.508 57.907 56.400 -0.001 0.000 0.830 146 E CB -0.911 28.786 29.700 -0.005 0.000 0.751 146 E HN 0.288 nan 8.360 nan 0.000 0.491 147 T N -0.613 113.965 114.554 0.041 0.000 3.031 147 T HA 0.016 4.356 4.350 -0.017 0.000 0.254 147 T C 1.904 176.667 174.700 0.105 0.000 1.060 147 T CA 0.298 62.448 62.100 0.083 0.000 1.135 147 T CB 0.072 69.023 68.868 0.139 0.000 0.896 147 T HN -0.033 nan 8.240 nan 0.000 0.472 148 V N 1.830 121.790 119.914 0.077 0.000 2.407 148 V HA -0.168 3.941 4.120 -0.017 0.000 0.248 148 V C 2.498 178.549 176.094 -0.070 0.000 1.055 148 V CA 1.705 64.036 62.300 0.052 0.000 1.049 148 V CB -0.479 31.388 31.823 0.072 0.000 0.662 148 V HN 0.542 nan 8.190 nan 0.000 0.455 149 E N 0.242 120.399 120.200 -0.070 0.000 2.023 149 E HA -0.275 4.065 4.350 -0.017 0.000 0.196 149 E C 2.501 179.032 176.600 -0.115 0.000 1.003 149 E CA 1.685 58.010 56.400 -0.126 0.000 0.809 149 E CB -0.089 29.565 29.700 -0.077 0.000 0.755 149 E HN 0.498 nan 8.360 nan 0.000 0.449 150 R N 0.074 120.549 120.500 -0.042 0.000 2.094 150 R HA -0.182 4.147 4.340 -0.017 0.000 0.239 150 R C 2.663 179.028 176.300 0.109 0.000 1.137 150 R CA 1.743 57.844 56.100 0.001 0.000 0.943 150 R CB -0.509 29.750 30.300 -0.069 0.000 0.850 150 R HN 0.267 nan 8.270 nan 0.000 0.433 151 L N 0.710 122.033 121.223 0.165 0.000 2.081 151 L HA -0.217 4.113 4.340 -0.017 0.000 0.212 151 L C 2.458 179.303 176.870 -0.042 0.000 1.080 151 L CA 1.610 56.535 54.840 0.142 0.000 0.754 151 L CB -0.534 41.619 42.059 0.156 0.000 0.893 151 L HN 0.341 nan 8.230 nan 0.000 0.433 152 S N -0.989 114.498 115.700 -0.354 0.000 2.500 152 S HA -0.156 4.304 4.470 -0.017 0.000 0.239 152 S C 1.671 176.113 174.600 -0.263 0.000 0.989 152 S CA 0.769 58.514 58.200 -0.760 0.000 0.951 152 S CB -0.295 62.009 63.200 -1.493 0.000 0.759 152 S HN 0.415 nan 8.310 nan 0.000 0.523 153 K N 0.905 121.234 120.400 -0.118 0.000 2.444 153 K HA 0.239 4.548 4.320 -0.017 0.000 0.193 153 K C -0.185 176.430 176.600 0.025 0.000 1.024 153 K CA 0.011 56.279 56.287 -0.032 0.000 1.077 153 K CB 0.221 32.710 32.500 -0.017 0.000 0.833 153 K HN 0.282 nan 8.250 nan 0.000 0.517 154 V N 2.742 122.684 119.914 0.047 0.000 2.546 154 V HA 0.025 4.135 4.120 -0.017 0.000 0.284 154 V C -1.339 174.792 176.094 0.062 0.000 1.050 154 V CA -1.379 60.955 62.300 0.057 0.000 0.981 154 V CB 1.150 33.005 31.823 0.053 0.000 0.990 154 V HN 0.054 nan 8.190 nan 0.000 0.474 155 P HA -0.206 nan 4.420 nan 0.000 0.211 155 P C 0.579 177.911 177.300 0.053 0.000 0.906 155 P CA 1.543 64.668 63.100 0.043 0.000 1.017 155 P CB -0.134 31.582 31.700 0.027 0.000 0.717 156 N N 0.060 118.786 118.700 0.042 0.000 2.623 156 N HA 0.103 4.833 4.740 -0.017 0.000 0.263 156 N C -0.271 175.267 175.510 0.047 0.000 1.218 156 N CA 0.187 53.261 53.050 0.040 0.000 0.949 156 N CB -0.792 37.711 38.487 0.027 0.000 1.270 156 N HN 0.281 nan 8.380 nan 0.000 0.507 157 I N 1.027 121.646 120.570 0.081 0.000 2.410 157 I HA 0.285 4.445 4.170 -0.017 0.000 0.286 157 I C 0.715 176.918 176.117 0.142 0.000 1.009 157 I CA -0.807 60.554 61.300 0.101 0.000 1.111 157 I CB 1.459 39.549 38.000 0.151 0.000 1.262 157 I HN 0.089 nan 8.210 nan 0.000 0.443 158 I N 2.535 123.078 120.570 -0.045 0.000 3.833 158 I HA 0.728 4.887 4.170 -0.017 0.000 0.328 158 I C 0.312 175.999 176.117 -0.717 0.000 1.554 158 I CA -0.316 60.860 61.300 -0.208 0.000 1.116 158 I CB 0.647 38.590 38.000 -0.095 0.000 1.182 158 I HN 0.592 nan 8.210 nan 0.000 0.459 159 G N 1.315 109.437 108.800 -1.130 0.000 2.320 159 G HA2 0.459 4.408 3.960 -0.017 0.000 0.297 159 G HA3 0.459 4.408 3.960 -0.017 0.000 0.297 159 G C -2.207 172.269 174.900 -0.707 0.000 1.344 159 G CA -0.549 43.770 45.100 -1.301 0.000 0.851 159 G HN 0.224 nan 8.290 nan 0.000 0.567 160 I N -0.582 119.682 120.570 -0.510 0.000 2.722 160 I HA 0.698 4.857 4.170 -0.017 0.000 0.295 160 I C -0.896 175.161 176.117 -0.101 0.000 1.161 160 I CA -1.089 60.111 61.300 -0.166 0.000 1.032 160 I CB 2.162 40.162 38.000 0.000 0.000 1.244 160 I HN 0.503 nan 8.210 nan 0.000 0.421 161 K N 6.067 126.449 120.400 -0.030 0.000 2.300 161 K HA 0.236 4.545 4.320 -0.017 0.000 0.264 161 K C -0.659 175.911 176.600 -0.051 0.000 1.083 161 K CA -0.432 55.807 56.287 -0.081 0.000 0.958 161 K CB 0.596 32.879 32.500 -0.362 0.000 1.318 161 K HN 0.444 nan 8.250 nan 0.000 0.448 162 E N 2.931 123.128 120.200 -0.004 0.000 2.105 162 E HA 0.151 4.491 4.350 -0.017 0.000 0.285 162 E C -0.478 176.142 176.600 0.033 0.000 1.055 162 E CA -0.046 56.378 56.400 0.040 0.000 0.843 162 E CB 1.437 31.155 29.700 0.030 0.000 1.067 162 E HN 0.682 nan 8.360 nan 0.000 0.398 163 A N 3.209 126.083 122.820 0.090 0.000 2.574 163 A HA 0.047 4.357 4.320 -0.017 0.000 0.283 163 A C 1.510 179.130 177.584 0.060 0.000 1.270 163 A CA 0.340 52.425 52.037 0.080 0.000 0.945 163 A CB -0.180 18.931 19.000 0.186 0.000 1.127 163 A HN 0.574 nan 8.150 nan 0.000 0.522 164 T N -3.781 110.803 114.554 0.051 0.000 2.904 164 T HA 0.232 4.571 4.350 -0.017 0.000 0.267 164 T C 1.693 176.393 174.700 0.001 0.000 1.059 164 T CA 1.433 63.553 62.100 0.032 0.000 1.137 164 T CB -0.387 68.502 68.868 0.035 0.000 0.879 164 T HN 1.659 nan 8.240 nan 0.000 0.467 165 G N 1.307 110.101 108.800 -0.010 0.000 2.143 165 G HA2 -0.243 3.707 3.960 -0.017 0.000 0.249 165 G HA3 -0.243 3.707 3.960 -0.017 0.000 0.249 165 G C -0.240 174.649 174.900 -0.019 0.000 0.981 165 G CA 0.150 45.230 45.100 -0.032 0.000 0.665 165 G HN 0.843 nan 8.290 nan 0.000 0.528 166 D N -0.032 120.365 120.400 -0.005 0.000 2.347 166 D HA 0.518 5.148 4.640 -0.017 0.000 0.235 166 D C 1.725 178.025 176.300 0.001 0.000 1.149 166 D CA -0.650 53.350 54.000 -0.000 0.000 0.850 166 D CB 0.333 41.137 40.800 0.007 0.000 1.061 166 D HN 0.084 nan 8.370 nan 0.000 0.487 167 L N 2.870 124.092 121.223 -0.002 0.000 2.610 167 L HA -0.015 4.315 4.340 -0.017 0.000 0.232 167 L C 1.996 178.867 176.870 0.003 0.000 1.149 167 L CA 0.507 55.347 54.840 -0.001 0.000 0.872 167 L CB -0.160 41.898 42.059 -0.002 0.000 0.992 167 L HN 0.612 nan 8.230 nan 0.000 0.447 168 Q N -0.424 119.379 119.800 0.004 0.000 2.297 168 Q HA -0.103 4.226 4.340 -0.017 0.000 0.203 168 Q C 2.142 178.147 176.000 0.008 0.000 0.931 168 Q CA 0.339 56.145 55.803 0.006 0.000 0.885 168 Q CB 0.279 29.020 28.738 0.005 0.000 0.991 168 Q HN 0.223 nan 8.270 nan 0.000 0.498 169 R N 1.004 121.511 120.500 0.011 0.000 2.120 169 R HA -0.087 4.242 4.340 -0.017 0.000 0.234 169 R C 1.772 178.082 176.300 0.017 0.000 1.123 169 R CA 1.589 57.699 56.100 0.017 0.000 0.975 169 R CB -0.413 29.901 30.300 0.022 0.000 0.866 169 R HN 0.209 nan 8.270 nan 0.000 0.446 170 A N 0.430 123.257 122.820 0.013 0.000 1.854 170 A HA -0.069 4.241 4.320 -0.017 0.000 0.214 170 A C 1.987 179.577 177.584 0.009 0.000 1.192 170 A CA 1.413 53.457 52.037 0.011 0.000 0.611 170 A CB -0.445 18.558 19.000 0.005 0.000 0.832 170 A HN 0.323 nan 8.150 nan 0.000 0.442 171 K N -0.404 120.000 120.400 0.007 0.000 2.589 171 K HA -0.117 4.192 4.320 -0.017 0.000 0.195 171 K C 1.704 178.307 176.600 0.006 0.000 1.040 171 K CA 1.241 57.532 56.287 0.005 0.000 0.950 171 K CB -0.014 32.489 32.500 0.004 0.000 0.781 171 K HN 0.692 nan 8.250 nan 0.000 0.486 172 E N -1.291 118.914 120.200 0.009 0.000 2.207 172 E HA -0.034 4.305 4.350 -0.017 0.000 0.197 172 E C 1.631 178.237 176.600 0.010 0.000 0.914 172 E CA 0.277 56.682 56.400 0.008 0.000 0.914 172 E CB 0.400 30.105 29.700 0.010 0.000 0.893 172 E HN -0.007 nan 8.360 nan 0.000 0.479 173 V N 2.186 122.111 119.914 0.019 0.000 2.287 173 V HA -0.291 3.818 4.120 -0.017 0.000 0.248 173 V C 2.392 178.504 176.094 0.030 0.000 1.053 173 V CA 1.596 63.913 62.300 0.029 0.000 1.027 173 V CB -0.441 31.410 31.823 0.047 0.000 0.646 173 V HN 0.322 nan 8.190 nan 0.000 0.447 174 I N 0.112 120.697 120.570 0.025 0.000 2.264 174 I HA -0.278 3.881 4.170 -0.017 0.000 0.248 174 I C 2.591 178.717 176.117 0.014 0.000 1.111 174 I CA 2.022 63.336 61.300 0.023 0.000 1.382 174 I CB -0.283 37.724 38.000 0.011 0.000 1.060 174 I HN 0.414 nan 8.210 nan 0.000 0.418 175 E N 1.141 121.345 120.200 0.007 0.000 2.152 175 E HA -0.162 4.177 4.350 -0.017 0.000 0.192 175 E C 2.232 178.827 176.600 -0.008 0.000 0.983 175 E CA 1.046 57.446 56.400 0.000 0.000 0.818 175 E CB 0.097 29.796 29.700 -0.001 0.000 0.758 175 E HN 0.315 nan 8.360 nan 0.000 0.467 176 R N -0.075 120.418 120.500 -0.013 0.000 2.210 176 R HA 0.101 4.430 4.340 -0.017 0.000 0.203 176 R C 0.436 176.703 176.300 -0.056 0.000 1.010 176 R CA 0.709 56.789 56.100 -0.032 0.000 1.008 176 R CB 0.515 30.794 30.300 -0.036 0.000 0.923 176 R HN 0.136 nan 8.270 nan 0.000 0.469 177 V N -1.987 117.900 119.914 -0.045 0.000 2.732 177 V HA 0.686 4.796 4.120 -0.017 0.000 0.310 177 V C 0.519 176.610 176.094 -0.004 0.000 1.053 177 V CA -1.127 61.129 62.300 -0.073 0.000 0.957 177 V CB 1.453 33.220 31.823 -0.093 0.000 1.018 177 V HN 0.106 nan 8.190 nan 0.000 0.452 178 G N 1.128 109.924 108.800 -0.006 0.000 2.664 178 G HA2 0.198 4.147 3.960 -0.017 0.000 0.242 178 G HA3 0.198 4.147 3.960 -0.017 0.000 0.242 178 G C 0.389 175.330 174.900 0.068 0.000 1.225 178 G CA -0.352 44.765 45.100 0.028 0.000 0.849 178 G HN 0.958 nan 8.290 nan 0.000 0.581 179 K N -0.359 120.067 120.400 0.044 0.000 2.442 179 K HA -0.088 4.221 4.320 -0.017 0.000 0.198 179 K C 1.308 177.932 176.600 0.040 0.000 1.042 179 K CA 1.374 57.682 56.287 0.036 0.000 0.958 179 K CB 0.146 32.658 32.500 0.020 0.000 0.766 179 K HN 0.653 nan 8.250 nan 0.000 0.474 180 D N -1.019 119.418 120.400 0.062 0.000 2.339 180 D HA -0.061 4.568 4.640 -0.017 0.000 0.217 180 D C -0.114 176.241 176.300 0.091 0.000 1.050 180 D CA -0.072 53.962 54.000 0.057 0.000 0.856 180 D CB -0.144 40.689 40.800 0.055 0.000 0.922 180 D HN -0.035 nan 8.370 nan 0.000 0.518 181 F N 1.109 121.024 119.950 -0.058 0.000 2.385 181 F HA 0.397 4.915 4.527 -0.016 0.000 0.360 181 F C -0.873 174.845 175.800 -0.137 0.000 1.122 181 F CA -1.365 56.584 58.000 -0.085 0.000 1.090 181 F CB 0.815 39.774 39.000 -0.068 0.000 1.150 181 F HN -0.288 nan 8.300 nan 0.000 0.472 182 L N 6.564 127.479 121.223 -0.514 0.000 2.292 182 L HA 0.450 4.780 4.340 -0.017 0.000 0.284 182 L C -0.633 175.750 176.870 -0.810 0.000 1.065 182 L CA -0.539 53.967 54.840 -0.557 0.000 0.806 182 L CB 1.484 43.202 42.059 -0.568 0.000 1.175 182 L HN 0.318 nan 8.230 nan 0.000 0.431 183 V N 4.550 124.153 119.914 -0.519 0.000 2.370 183 V HA 0.372 4.481 4.120 -0.017 0.000 0.279 183 V C -0.512 175.359 176.094 -0.372 0.000 1.029 183 V CA -0.724 61.336 62.300 -0.401 0.000 0.870 183 V CB 0.645 32.389 31.823 -0.132 0.000 0.984 183 V HN 0.413 nan 8.190 nan 0.000 0.451 184 Y N 1.790 122.028 120.300 -0.103 0.000 2.496 184 Y HA 0.570 5.112 4.550 -0.013 0.000 0.331 184 Y C 0.724 176.566 175.900 -0.096 0.000 1.140 184 Y CA -1.116 56.920 58.100 -0.106 0.000 1.166 184 Y CB 1.748 40.125 38.460 -0.138 0.000 1.249 184 Y HN 0.556 nan 8.280 nan 0.000 0.479 185 S N -0.157 115.597 115.700 0.091 0.000 2.554 185 S HA 0.575 5.035 4.470 -0.017 0.000 0.278 185 S C 0.653 175.231 174.600 -0.036 0.000 1.242 185 S CA -0.042 58.162 58.200 0.006 0.000 1.051 185 S CB 0.411 63.602 63.200 -0.014 0.000 0.986 185 S HN 0.937 nan 8.310 nan 0.000 0.502 186 G N 2.290 111.056 108.800 -0.056 0.000 3.735 186 G HA2 0.249 4.199 3.960 -0.017 0.000 0.283 186 G HA3 0.249 4.199 3.960 -0.017 0.000 0.283 186 G C -0.642 174.222 174.900 -0.059 0.000 1.007 186 G CA -0.310 44.740 45.100 -0.083 0.000 0.821 186 G HN 0.662 nan 8.290 nan 0.000 0.505 187 D N -0.291 120.058 120.400 -0.084 0.000 2.575 187 D HA 0.308 4.937 4.640 -0.017 0.000 0.250 187 D C 0.370 176.570 176.300 -0.165 0.000 1.279 187 D CA -0.549 53.364 54.000 -0.145 0.000 0.925 187 D CB 1.542 42.263 40.800 -0.132 0.000 1.261 187 D HN -0.074 nan 8.370 nan 0.000 0.567 188 D N 2.253 122.531 120.400 -0.205 0.000 2.104 188 D HA -0.131 4.498 4.640 -0.017 0.000 0.194 188 D C 2.000 177.996 176.300 -0.508 0.000 0.994 188 D CA 1.646 55.458 54.000 -0.314 0.000 0.830 188 D CB 0.091 40.733 40.800 -0.264 0.000 0.959 188 D HN 0.478 nan 8.370 nan 0.000 0.452 189 A N 0.241 122.824 122.820 -0.396 0.000 1.908 189 A HA -0.166 4.143 4.320 -0.017 0.000 0.218 189 A C 2.166 179.680 177.584 -0.116 0.000 1.181 189 A CA 2.335 54.238 52.037 -0.223 0.000 0.627 189 A CB -0.864 18.091 19.000 -0.076 0.000 0.818 189 A HN 0.399 nan 8.150 nan 0.000 0.445 190 T N -3.855 110.632 114.554 -0.112 0.000 3.092 190 T HA 0.553 4.892 4.350 -0.017 0.000 0.258 190 T C 1.467 176.134 174.700 -0.055 0.000 1.031 190 T CA 0.697 62.761 62.100 -0.060 0.000 0.925 190 T CB 0.344 69.184 68.868 -0.046 0.000 1.036 190 T HN 0.501 nan 8.240 nan 0.000 0.544 191 A N 1.232 124.003 122.820 -0.082 0.000 2.076 191 A HA 0.048 4.357 4.320 -0.017 0.000 0.220 191 A C 2.389 179.958 177.584 -0.025 0.000 1.160 191 A CA 1.340 53.344 52.037 -0.054 0.000 0.653 191 A CB -0.971 17.986 19.000 -0.072 0.000 0.801 191 A HN 0.444 nan 8.150 nan 0.000 0.455 192 V N -0.214 119.690 119.914 -0.017 0.000 2.379 192 V HA -0.147 3.963 4.120 -0.017 0.000 0.245 192 V C 2.191 178.288 176.094 0.004 0.000 1.044 192 V CA 2.349 64.651 62.300 0.004 0.000 1.036 192 V CB -0.419 31.416 31.823 0.021 0.000 0.664 192 V HN 0.589 nan 8.190 nan 0.000 0.453 193 E N -0.162 120.038 120.200 0.000 0.000 2.216 193 E HA -0.118 4.222 4.350 -0.017 0.000 0.192 193 E C 2.021 178.621 176.600 0.000 0.000 0.988 193 E CA 1.293 57.694 56.400 0.002 0.000 0.834 193 E CB -0.050 29.651 29.700 0.001 0.000 0.772 193 E HN 0.675 nan 8.360 nan 0.000 0.479 194 L N -0.162 121.059 121.223 -0.003 0.000 2.217 194 L HA -0.028 4.301 4.340 -0.017 0.000 0.211 194 L C 2.236 179.107 176.870 0.002 0.000 1.107 194 L CA 0.824 55.663 54.840 -0.002 0.000 0.783 194 L CB -0.035 42.021 42.059 -0.005 0.000 0.919 194 L HN 0.047 nan 8.230 nan 0.000 0.442 195 M N -0.863 118.741 119.600 0.005 0.000 2.288 195 M HA -0.112 4.358 4.480 -0.017 0.000 0.266 195 M C 2.063 178.368 176.300 0.008 0.000 1.072 195 M CA 1.328 56.634 55.300 0.010 0.000 1.132 195 M CB -0.121 32.488 32.600 0.014 0.000 1.386 195 M HN 0.283 nan 8.290 nan 0.000 0.432 196 L N 0.041 121.268 121.223 0.007 0.000 2.201 196 L HA -0.162 4.168 4.340 -0.017 0.000 0.212 196 L C 2.010 178.883 176.870 0.005 0.000 1.105 196 L CA 0.863 55.707 54.840 0.006 0.000 0.775 196 L CB -0.393 41.670 42.059 0.007 0.000 0.913 196 L HN 0.350 nan 8.230 nan 0.000 0.440 197 L N -0.826 120.399 121.223 0.004 0.000 2.554 197 L HA 0.072 4.402 4.340 -0.017 0.000 0.226 197 L C 1.348 178.219 176.870 0.002 0.000 1.137 197 L CA 0.756 55.597 54.840 0.003 0.000 0.863 197 L CB -0.164 41.896 42.059 0.002 0.000 0.985 197 L HN 0.488 nan 8.230 nan 0.000 0.451 198 G N -0.852 107.949 108.800 0.002 0.000 2.234 198 G HA2 -0.149 3.801 3.960 -0.017 0.000 0.153 198 G HA3 -0.149 3.801 3.960 -0.017 0.000 0.153 198 G C 0.456 175.353 174.900 -0.006 0.000 1.013 198 G CA -0.445 44.655 45.100 0.000 0.000 0.712 198 G HN 0.409 nan 8.290 nan 0.000 0.491 199 G N 0.075 108.872 108.800 -0.003 0.000 2.527 199 G HA2 0.492 4.441 3.960 -0.017 0.000 0.248 199 G HA3 0.492 4.441 3.960 -0.017 0.000 0.248 199 G C 0.222 175.130 174.900 0.013 0.000 1.231 199 G CA -0.276 44.820 45.100 -0.007 0.000 0.838 199 G HN 0.182 nan 8.290 nan 0.000 0.570 200 K N 1.393 121.810 120.400 0.028 0.000 3.122 200 K HA 0.457 4.767 4.320 -0.017 0.000 0.193 200 K C 0.256 176.984 176.600 0.214 0.000 1.141 200 K CA 0.005 56.342 56.287 0.083 0.000 0.975 200 K CB 0.920 33.449 32.500 0.047 0.000 1.173 200 K HN 1.060 nan 8.250 nan 0.000 0.546 201 G N 1.545 110.441 108.800 0.160 0.000 2.334 201 G HA2 -0.113 3.837 3.960 -0.017 0.000 0.566 201 G HA3 -0.113 3.837 3.960 -0.017 0.000 0.566 201 G C -1.833 173.108 174.900 0.068 0.000 1.413 201 G CA -1.104 44.058 45.100 0.104 0.000 0.993 201 G HN 0.233 nan 8.290 nan 0.000 0.642 202 N N -0.045 118.628 118.700 -0.046 0.000 2.609 202 N HA 0.447 5.177 4.740 -0.017 0.000 0.268 202 N C -0.158 175.280 175.510 -0.120 0.000 1.106 202 N CA -0.739 52.277 53.050 -0.057 0.000 0.823 202 N CB 0.707 39.170 38.487 -0.040 0.000 1.263 202 N HN 0.617 nan 8.380 nan 0.000 0.533 203 I N 1.903 122.374 120.570 -0.164 0.000 2.574 203 I HA 0.013 4.173 4.170 -0.017 0.000 0.291 203 I C 0.759 176.818 176.117 -0.097 0.000 1.131 203 I CA 0.220 61.414 61.300 -0.177 0.000 1.352 203 I CB -0.098 37.767 38.000 -0.224 0.000 1.431 203 I HN 0.445 nan 8.210 nan 0.000 0.543 204 S N 4.871 120.530 115.700 -0.068 0.000 2.681 204 S HA 0.512 4.972 4.470 -0.017 0.000 0.299 204 S C 0.638 175.254 174.600 0.027 0.000 1.113 204 S CA -0.735 57.459 58.200 -0.010 0.000 1.013 204 S CB 2.018 65.217 63.200 -0.002 0.000 1.076 204 S HN 0.338 nan 8.310 nan 0.000 0.534 205 V N 2.545 122.515 119.914 0.095 0.000 3.048 205 V HA 0.041 4.151 4.120 -0.017 0.000 0.241 205 V C 2.389 178.550 176.094 0.112 0.000 1.129 205 V CA 1.234 63.596 62.300 0.102 0.000 1.128 205 V CB -0.737 31.177 31.823 0.151 0.000 0.849 205 V HN 0.944 nan 8.190 nan 0.000 0.475 206 T N 1.468 116.122 114.554 0.167 0.000 2.720 206 T HA -0.208 4.132 4.350 -0.017 0.000 0.268 206 T C 2.078 176.876 174.700 0.163 0.000 1.037 206 T CA 1.773 63.992 62.100 0.198 0.000 1.144 206 T CB -0.483 68.576 68.868 0.317 0.000 0.864 206 T HN 0.524 nan 8.240 nan 0.000 0.444 207 A N 2.247 125.151 122.820 0.139 0.000 2.148 207 A HA -0.238 4.071 4.320 -0.017 0.000 0.222 207 A C 2.193 179.951 177.584 0.290 0.000 1.161 207 A CA 1.484 53.609 52.037 0.147 0.000 0.662 207 A CB -0.671 18.369 19.000 0.066 0.000 0.799 207 A HN 0.480 nan 8.150 nan 0.000 0.466 208 N N -0.295 118.560 118.700 0.259 0.000 2.188 208 N HA -0.117 4.613 4.740 -0.017 0.000 0.184 208 N C 1.704 177.440 175.510 0.377 0.000 1.018 208 N CA 1.993 55.265 53.050 0.371 0.000 0.858 208 N CB -0.050 38.548 38.487 0.186 0.000 0.989 208 N HN 0.634 nan 8.380 nan 0.000 0.426 209 V N -3.070 116.991 119.914 0.246 0.000 3.621 209 V HA 0.561 4.670 4.120 -0.017 0.000 0.263 209 V C 0.708 176.927 176.094 0.208 0.000 1.272 209 V CA 0.459 62.874 62.300 0.192 0.000 1.080 209 V CB 0.369 32.253 31.823 0.102 0.000 0.816 209 V HN 0.089 nan 8.190 nan 0.000 0.451 210 A N 1.352 124.283 122.820 0.186 0.000 3.410 210 A HA 0.634 4.944 4.320 -0.017 0.000 0.276 210 A C -1.300 176.328 177.584 0.074 0.000 0.995 210 A CA -0.438 51.675 52.037 0.125 0.000 0.934 210 A CB 0.274 19.328 19.000 0.089 0.000 1.191 210 A HN 0.326 nan 8.150 nan 0.000 0.511 211 P HA -0.216 nan 4.420 nan 0.000 0.216 211 P C 1.483 178.737 177.300 -0.077 0.000 1.153 211 P CA 0.884 63.946 63.100 -0.064 0.000 0.848 211 P CB 0.231 31.749 31.700 -0.303 0.000 0.787 212 R N 0.243 120.681 120.500 -0.103 0.000 2.073 212 R HA -0.081 4.249 4.340 -0.017 0.000 0.234 212 R C 2.394 178.681 176.300 -0.021 0.000 1.134 212 R CA 1.691 57.752 56.100 -0.065 0.000 0.952 212 R CB -0.877 29.390 30.300 -0.054 0.000 0.850 212 R HN 0.062 nan 8.270 nan 0.000 0.433 213 A N 0.698 123.519 122.820 0.001 0.000 1.978 213 A HA -0.164 4.146 4.320 -0.017 0.000 0.220 213 A C 2.087 179.688 177.584 0.028 0.000 1.170 213 A CA 1.327 53.375 52.037 0.017 0.000 0.636 213 A CB -0.307 18.709 19.000 0.027 0.000 0.810 213 A HN 0.256 nan 8.150 nan 0.000 0.448 214 M N 0.177 119.797 119.600 0.034 0.000 2.319 214 M HA -0.047 4.422 4.480 -0.017 0.000 0.265 214 M C 2.198 178.507 176.300 0.016 0.000 1.068 214 M CA 1.490 56.815 55.300 0.041 0.000 1.118 214 M CB -1.384 31.246 32.600 0.051 0.000 1.395 214 M HN 0.466 nan 8.290 nan 0.000 0.435 215 S N 0.722 116.422 115.700 -0.000 0.000 2.345 215 S HA -0.127 4.333 4.470 -0.017 0.000 0.220 215 S C 1.499 176.098 174.600 -0.002 0.000 1.031 215 S CA 1.209 59.404 58.200 -0.010 0.000 0.996 215 S CB -0.396 62.791 63.200 -0.022 0.000 0.882 215 S HN 0.377 nan 8.310 nan 0.000 0.445 216 D N 1.616 122.016 120.400 0.001 0.000 2.133 216 D HA -0.108 4.522 4.640 -0.017 0.000 0.195 216 D C 1.892 178.199 176.300 0.012 0.000 0.997 216 D CA 0.747 54.750 54.000 0.005 0.000 0.840 216 D CB -0.501 40.302 40.800 0.006 0.000 0.947 216 D HN 0.288 nan 8.370 nan 0.000 0.452 217 L N -0.077 121.158 121.223 0.021 0.000 1.994 217 L HA -0.193 4.137 4.340 -0.017 0.000 0.208 217 L C 2.236 179.118 176.870 0.020 0.000 1.071 217 L CA 1.475 56.332 54.840 0.028 0.000 0.745 217 L CB -0.307 41.781 42.059 0.049 0.000 0.892 217 L HN 0.070 nan 8.230 nan 0.000 0.431 218 C N 0.150 119.459 119.300 0.014 0.000 2.413 218 C HA -0.130 4.319 4.460 -0.017 0.000 0.277 218 C C 3.097 178.091 174.990 0.007 0.000 1.265 218 C CA 0.717 59.740 59.018 0.008 0.000 1.752 218 C CB -1.371 26.368 27.740 -0.002 0.000 1.998 218 C HN 0.760 nan 8.230 nan 0.000 0.489 219 A N 0.426 123.249 122.820 0.004 0.000 1.855 219 A HA 0.078 4.388 4.320 -0.017 0.000 0.215 219 A C 2.383 179.970 177.584 0.006 0.000 1.191 219 A CA 2.073 54.112 52.037 0.003 0.000 0.613 219 A CB -1.041 17.959 19.000 0.000 0.000 0.829 219 A HN 0.562 nan 8.150 nan 0.000 0.442 220 A N -0.258 122.566 122.820 0.008 0.000 1.933 220 A HA 0.174 4.484 4.320 -0.017 0.000 0.218 220 A C 2.449 180.039 177.584 0.010 0.000 1.175 220 A CA 2.054 54.096 52.037 0.009 0.000 0.628 220 A CB -0.922 18.085 19.000 0.010 0.000 0.814 220 A HN 1.077 nan 8.150 nan 0.000 0.444 221 A N -0.885 121.942 122.820 0.012 0.000 2.015 221 A HA 0.015 4.325 4.320 -0.017 0.000 0.219 221 A C 2.139 179.730 177.584 0.011 0.000 1.163 221 A CA 1.535 53.579 52.037 0.012 0.000 0.646 221 A CB -0.447 18.562 19.000 0.014 0.000 0.806 221 A HN 0.529 nan 8.150 nan 0.000 0.448 222 M N -1.491 118.116 119.600 0.010 0.000 2.506 222 M HA 0.030 4.499 4.480 -0.017 0.000 0.260 222 M C 2.138 178.443 176.300 0.008 0.000 1.104 222 M CA 0.624 55.931 55.300 0.010 0.000 1.112 222 M CB -0.011 32.596 32.600 0.012 0.000 1.401 222 M HN 0.341 nan 8.290 nan 0.000 0.473 223 R N -0.151 120.353 120.500 0.007 0.000 2.080 223 R HA 0.084 4.414 4.340 -0.017 0.000 0.222 223 R C 1.461 177.764 176.300 0.006 0.000 1.107 223 R CA 1.241 57.345 56.100 0.006 0.000 0.980 223 R CB 0.104 30.407 30.300 0.005 0.000 0.879 223 R HN 0.505 nan 8.270 nan 0.000 0.439 224 G N 0.351 109.155 108.800 0.007 0.000 2.559 224 G HA2 -0.135 3.814 3.960 -0.017 0.000 0.202 224 G HA3 -0.135 3.814 3.960 -0.017 0.000 0.202 224 G C -0.709 174.195 174.900 0.007 0.000 0.992 224 G CA -0.529 44.575 45.100 0.006 0.000 0.764 224 G HN 0.123 nan 8.290 nan 0.000 0.525 225 D N 1.837 122.242 120.400 0.007 0.000 2.489 225 D HA 0.463 5.092 4.640 -0.017 0.000 0.237 225 D C 1.584 177.890 176.300 0.009 0.000 1.212 225 D CA 0.685 54.690 54.000 0.008 0.000 1.058 225 D CB 0.922 41.726 40.800 0.008 0.000 1.098 225 D HN 0.425 nan 8.370 nan 0.000 0.509 226 A N 1.806 124.632 122.820 0.009 0.000 1.968 226 A HA -0.007 4.303 4.320 -0.017 0.000 0.217 226 A C 2.140 179.730 177.584 0.011 0.000 1.169 226 A CA 1.331 53.374 52.037 0.010 0.000 0.638 226 A CB 0.062 19.067 19.000 0.009 0.000 0.812 226 A HN 0.490 nan 8.150 nan 0.000 0.446 227 A N -0.190 122.635 122.820 0.010 0.000 1.897 227 A HA 0.300 4.610 4.320 -0.017 0.000 0.215 227 A C 2.443 180.034 177.584 0.011 0.000 1.181 227 A CA 1.647 53.690 52.037 0.010 0.000 0.620 227 A CB -0.824 18.180 19.000 0.008 0.000 0.821 227 A HN 0.895 nan 8.150 nan 0.000 0.443 228 A N -0.082 122.745 122.820 0.011 0.000 1.897 228 A HA 0.253 4.562 4.320 -0.017 0.000 0.215 228 A C 2.478 180.071 177.584 0.016 0.000 1.181 228 A CA 1.825 53.869 52.037 0.012 0.000 0.620 228 A CB -0.938 18.068 19.000 0.010 0.000 0.821 228 A HN 0.928 nan 8.150 nan 0.000 0.443 229 A N 0.251 123.081 122.820 0.017 0.000 1.877 229 A HA -0.162 4.147 4.320 -0.017 0.000 0.216 229 A C 2.218 179.818 177.584 0.028 0.000 1.186 229 A CA 1.480 53.530 52.037 0.022 0.000 0.620 229 A CB -0.495 18.517 19.000 0.019 0.000 0.822 229 A HN 0.541 nan 8.150 nan 0.000 0.443 230 R N -0.402 120.113 120.500 0.024 0.000 2.148 230 R HA 0.003 4.333 4.340 -0.017 0.000 0.227 230 R C 2.284 178.601 176.300 0.027 0.000 1.103 230 R CA 0.957 57.074 56.100 0.028 0.000 0.983 230 R CB -0.401 29.912 30.300 0.022 0.000 0.874 230 R HN 0.511 nan 8.270 nan 0.000 0.451 231 A N 1.316 124.149 122.820 0.022 0.000 1.929 231 A HA -0.062 4.248 4.320 -0.017 0.000 0.216 231 A C 2.102 179.698 177.584 0.020 0.000 1.176 231 A CA 0.910 52.958 52.037 0.018 0.000 0.628 231 A CB -0.247 18.761 19.000 0.013 0.000 0.816 231 A HN 0.138 nan 8.150 nan 0.000 0.444 232 I N -0.336 120.249 120.570 0.025 0.000 2.233 232 I HA -0.198 3.962 4.170 -0.017 0.000 0.243 232 I C 2.396 178.538 176.117 0.041 0.000 1.093 232 I CA 1.509 62.826 61.300 0.028 0.000 1.380 232 I CB -0.417 37.603 38.000 0.032 0.000 1.067 232 I HN 0.383 nan 8.210 nan 0.000 0.413 233 N N 1.204 119.942 118.700 0.063 0.000 2.104 233 N HA -0.244 4.485 4.740 -0.017 0.000 0.190 233 N C 1.582 177.133 175.510 0.068 0.000 1.024 233 N CA 1.687 54.802 53.050 0.108 0.000 0.853 233 N CB -0.137 38.417 38.487 0.113 0.000 1.008 233 N HN 0.143 nan 8.380 nan 0.000 0.424 234 D N -0.142 120.283 120.400 0.042 0.000 2.149 234 D HA -0.149 4.481 4.640 -0.017 0.000 0.198 234 D C 1.847 178.147 176.300 0.001 0.000 0.990 234 D CA 0.683 54.698 54.000 0.025 0.000 0.839 234 D CB -0.179 40.633 40.800 0.020 0.000 0.948 234 D HN 0.306 nan 8.370 nan 0.000 0.460 235 R N -0.217 120.280 120.500 -0.004 0.000 2.189 235 R HA 0.033 4.363 4.340 -0.017 0.000 0.223 235 R C 1.673 177.939 176.300 -0.057 0.000 1.092 235 R CA 0.566 56.655 56.100 -0.019 0.000 0.989 235 R CB 0.043 30.338 30.300 -0.009 0.000 0.876 235 R HN 0.207 nan 8.270 nan 0.000 0.457 236 L N -0.137 121.027 121.223 -0.098 0.000 2.693 236 L HA 0.110 4.440 4.340 -0.017 0.000 0.235 236 L C 1.651 178.221 176.870 -0.500 0.000 1.127 236 L CA -0.414 54.266 54.840 -0.267 0.000 0.914 236 L CB 0.164 42.053 42.059 -0.282 0.000 1.193 236 L HN 0.195 nan 8.230 nan 0.000 0.502 237 M N 1.505 120.975 119.600 -0.216 0.000 2.065 237 M HA -0.078 4.392 4.480 -0.017 0.000 0.259 237 M C -0.686 175.570 176.300 -0.073 0.000 1.069 237 M CA 2.279 57.524 55.300 -0.090 0.000 1.110 237 M CB -1.085 31.532 32.600 0.030 0.000 1.328 237 M HN -0.074 nan 8.290 nan 0.000 0.405 238 P HA -0.215 nan 4.420 nan 0.000 0.218 238 P C 1.764 179.056 177.300 -0.013 0.000 1.152 238 P CA 1.396 64.486 63.100 -0.017 0.000 0.857 238 P CB -0.325 31.364 31.700 -0.019 0.000 0.787 239 L N -0.641 120.536 121.223 -0.077 0.000 2.044 239 L HA -0.119 4.211 4.340 -0.017 0.000 0.205 239 L C 2.680 179.590 176.870 0.067 0.000 1.075 239 L CA 1.902 56.719 54.840 -0.038 0.000 0.747 239 L CB -1.484 40.522 42.059 -0.088 0.000 0.903 239 L HN -0.034 nan 8.230 nan 0.000 0.435 240 H N 0.118 119.254 119.070 0.109 0.000 2.352 240 H HA -0.146 4.397 4.556 -0.022 0.000 0.299 240 H C 2.197 177.659 175.328 0.224 0.000 1.097 240 H CA 1.545 57.694 56.048 0.168 0.000 1.311 240 H CB -0.217 29.610 29.762 0.108 0.000 1.377 240 H HN 0.398 nan 8.280 nan 0.000 0.504 241 K N 0.355 120.906 120.400 0.252 0.000 1.984 241 K HA 0.001 4.311 4.320 -0.017 0.000 0.209 241 K C 2.464 179.176 176.600 0.186 0.000 1.046 241 K CA 0.958 57.361 56.287 0.195 0.000 0.934 241 K CB -0.149 32.419 32.500 0.113 0.000 0.717 241 K HN 0.174 nan 8.250 nan 0.000 0.438 242 A N 1.555 124.445 122.820 0.117 0.000 2.032 242 A HA -0.148 4.161 4.320 -0.017 0.000 0.221 242 A C 2.013 179.618 177.584 0.036 0.000 1.165 242 A CA 1.343 53.418 52.037 0.062 0.000 0.645 242 A CB -0.685 18.334 19.000 0.032 0.000 0.807 242 A HN 0.207 nan 8.150 nan 0.000 0.453 243 L N -2.430 118.831 121.223 0.064 0.000 2.465 243 L HA 0.025 4.354 4.340 -0.017 0.000 0.224 243 L C 0.607 177.225 176.870 -0.420 0.000 1.145 243 L CA 0.526 55.290 54.840 -0.126 0.000 0.834 243 L CB -0.113 41.889 42.059 -0.095 0.000 0.944 243 L HN 0.407 nan 8.230 nan 0.000 0.451 244 F N -1.753 118.216 119.950 0.031 0.000 2.850 244 F HA 0.183 4.711 4.527 0.001 0.000 0.329 244 F C 1.316 177.122 175.800 0.009 0.000 1.182 244 F CA -0.258 57.754 58.000 0.021 0.000 1.270 244 F CB 0.338 39.357 39.000 0.031 0.000 0.979 244 F HN -0.146 nan 8.300 nan 0.000 0.506 245 I N 0.064 120.678 120.570 0.073 0.000 2.761 245 I HA 0.004 4.164 4.170 -0.017 0.000 0.261 245 I C 0.864 176.991 176.117 0.017 0.000 1.198 245 I CA 1.167 62.495 61.300 0.047 0.000 1.482 245 I CB -0.072 37.938 38.000 0.016 0.000 1.100 245 I HN 0.041 nan 8.210 nan 0.000 0.445 246 E N -0.880 119.315 120.200 -0.008 0.000 2.343 246 E HA 0.356 4.695 4.350 -0.017 0.000 0.270 246 E C -0.366 176.233 176.600 -0.001 0.000 0.895 246 E CA -0.614 55.777 56.400 -0.016 0.000 0.767 246 E CB 2.045 31.717 29.700 -0.047 0.000 1.248 246 E HN -0.094 nan 8.360 nan 0.000 0.440 247 S N 1.464 117.175 115.700 0.018 0.000 2.559 247 S HA -0.039 4.420 4.470 -0.017 0.000 0.282 247 S C 0.347 174.948 174.600 0.002 0.000 1.336 247 S CA -0.125 58.103 58.200 0.045 0.000 1.037 247 S CB 0.160 63.386 63.200 0.043 0.000 0.853 247 S HN 0.436 nan 8.310 nan 0.000 0.523 248 N N 2.056 120.777 118.700 0.035 0.000 2.344 248 N HA 0.171 4.900 4.740 -0.017 0.000 0.236 248 N C -1.619 173.869 175.510 -0.036 0.000 1.279 248 N CA -0.432 52.584 53.050 -0.057 0.000 0.882 248 N CB -0.165 38.338 38.487 0.027 0.000 1.110 248 N HN 0.328 nan 8.380 nan 0.000 0.436 249 P HA -0.345 nan 4.420 nan 0.000 0.223 249 P C 0.830 178.075 177.300 -0.091 0.000 0.505 249 P CA 2.017 65.079 63.100 -0.063 0.000 1.089 249 P CB -0.969 30.725 31.700 -0.011 0.000 0.496 250 I N -0.808 119.718 120.570 -0.073 0.000 2.132 250 I HA -0.284 3.876 4.170 -0.017 0.000 0.238 250 I C -0.554 175.445 176.117 -0.196 0.000 1.012 250 I CA 3.095 64.326 61.300 -0.114 0.000 1.288 250 I CB -2.175 35.775 38.000 -0.082 0.000 0.997 250 I HN 0.207 nan 8.210 nan 0.000 0.402 251 P HA -0.144 nan 4.420 nan 0.000 0.215 251 P C 2.025 179.256 177.300 -0.115 0.000 1.157 251 P CA 1.264 64.257 63.100 -0.179 0.000 0.868 251 P CB -0.071 31.514 31.700 -0.193 0.000 0.788 252 V N -0.240 119.590 119.914 -0.141 0.000 2.720 252 V HA -0.225 3.885 4.120 -0.017 0.000 0.256 252 V C 1.961 178.029 176.094 -0.044 0.000 1.082 252 V CA 1.869 64.122 62.300 -0.079 0.000 1.101 252 V CB -0.826 30.941 31.823 -0.093 0.000 0.693 252 V HN 0.095 nan 8.190 nan 0.000 0.479 253 K N -1.618 118.731 120.400 -0.085 0.000 2.137 253 K HA -0.124 4.185 4.320 -0.017 0.000 0.202 253 K C 1.795 178.336 176.600 -0.098 0.000 1.052 253 K CA 1.345 57.596 56.287 -0.060 0.000 0.961 253 K CB -0.254 32.223 32.500 -0.038 0.000 0.741 253 K HN 0.646 nan 8.250 nan 0.000 0.452 254 W N 2.074 123.070 121.300 -0.507 0.000 2.335 254 W HA -0.285 4.377 4.660 0.004 0.000 0.311 254 W C 2.110 178.529 176.519 -0.167 0.000 1.213 254 W CA 2.503 59.558 57.345 -0.484 0.000 1.274 254 W CB -0.311 28.770 29.460 -0.631 0.000 1.148 254 W HN 0.093 nan 8.180 nan 0.000 0.498 255 A N -0.049 122.823 122.820 0.087 0.000 1.841 255 A HA -0.244 4.066 4.320 -0.017 0.000 0.216 255 A C 1.906 179.416 177.584 -0.122 0.000 1.199 255 A CA 2.064 54.104 52.037 0.004 0.000 0.621 255 A CB -1.356 17.683 19.000 0.065 0.000 0.835 255 A HN 0.285 nan 8.150 nan 0.000 0.445 256 L N -0.479 120.711 121.223 -0.054 0.000 2.043 256 L HA -0.215 4.115 4.340 -0.017 0.000 0.212 256 L C 2.388 179.225 176.870 -0.056 0.000 1.075 256 L CA 2.529 57.336 54.840 -0.055 0.000 0.752 256 L CB -1.553 40.503 42.059 -0.005 0.000 0.891 256 L HN 0.734 nan 8.230 nan 0.000 0.432 257 H N -0.614 118.375 119.070 -0.134 0.000 2.387 257 H HA -0.160 4.363 4.556 -0.055 0.000 0.299 257 H C 2.123 177.299 175.328 -0.255 0.000 1.090 257 H CA 1.862 57.834 56.048 -0.126 0.000 1.332 257 H CB 0.170 29.950 29.762 0.029 0.000 1.386 257 H HN 0.292 nan 8.280 nan 0.000 0.516 258 E N -0.235 119.656 120.200 -0.515 0.000 2.268 258 E HA -0.080 4.260 4.350 -0.017 0.000 0.195 258 E C 1.754 178.133 176.600 -0.369 0.000 0.995 258 E CA 1.102 57.143 56.400 -0.598 0.000 0.836 258 E CB -0.083 29.170 29.700 -0.745 0.000 0.763 258 E HN 0.598 nan 8.360 nan 0.000 0.491 259 M N -1.659 117.774 119.600 -0.278 0.000 2.556 259 M HA 0.203 4.673 4.480 -0.017 0.000 0.245 259 M C 1.088 177.258 176.300 -0.216 0.000 1.128 259 M CA 0.667 55.833 55.300 -0.222 0.000 1.069 259 M CB 0.587 33.060 32.600 -0.212 0.000 1.469 259 M HN 0.215 nan 8.290 nan 0.000 0.494 260 G N 1.408 110.076 108.800 -0.220 0.000 2.198 260 G HA2 -0.236 3.713 3.960 -0.017 0.000 0.257 260 G HA3 -0.236 3.713 3.960 -0.017 0.000 0.257 260 G C 0.459 175.286 174.900 -0.120 0.000 1.042 260 G CA -0.021 44.981 45.100 -0.164 0.000 0.791 260 G HN 0.484 nan 8.290 nan 0.000 0.502 261 L N -0.866 120.284 121.223 -0.121 0.000 2.463 261 L HA 0.451 4.780 4.340 -0.017 0.000 0.219 261 L C 1.364 178.205 176.870 -0.048 0.000 1.088 261 L CA 0.851 55.617 54.840 -0.124 0.000 0.849 261 L CB 0.063 41.996 42.059 -0.210 0.000 1.012 261 L HN 0.579 nan 8.230 nan 0.000 0.468 262 I N -5.323 115.253 120.570 0.010 0.000 2.827 262 I HA 0.540 4.700 4.170 -0.017 0.000 0.298 262 I C -2.877 173.283 176.117 0.072 0.000 1.235 262 I CA -2.347 58.970 61.300 0.028 0.000 1.021 262 I CB 1.835 39.844 38.000 0.015 0.000 1.259 262 I HN -0.322 nan 8.210 nan 0.000 0.427 263 P HA 0.047 nan 4.420 nan 0.000 0.269 263 P C -1.014 176.074 177.300 -0.353 0.000 1.217 263 P CA 0.008 63.016 63.100 -0.154 0.000 0.783 263 P CB 0.367 32.000 31.700 -0.112 0.000 0.898 264 E N 1.060 120.829 120.200 -0.719 0.000 1.858 264 E HA 0.440 4.779 4.350 -0.017 0.000 0.267 264 E C 0.133 176.246 176.600 -0.811 0.000 1.215 264 E CA -0.600 55.111 56.400 -1.149 0.000 0.952 264 E CB -0.444 28.462 29.700 -1.322 0.000 1.058 264 E HN 0.461 nan 8.360 nan 0.000 0.407 265 G N 3.246 111.784 108.800 -0.437 0.000 2.684 265 G HA2 0.480 4.429 3.960 -0.017 0.000 0.289 265 G HA3 0.480 4.429 3.960 -0.017 0.000 0.289 265 G C -1.492 173.560 174.900 0.253 0.000 1.416 265 G CA -0.647 44.390 45.100 -0.105 0.000 1.235 265 G HN 0.506 nan 8.290 nan 0.000 0.576 266 I N 1.648 122.384 120.570 0.277 0.000 2.586 266 I HA 0.519 4.679 4.170 -0.017 0.000 0.288 266 I C -0.293 175.953 176.117 0.215 0.000 1.147 266 I CA -0.981 60.563 61.300 0.406 0.000 1.047 266 I CB 1.579 39.859 38.000 0.466 0.000 1.244 266 I HN 0.451 nan 8.210 nan 0.000 0.429 267 R N 6.537 127.136 120.500 0.165 0.000 2.438 267 R HA 0.422 4.752 4.340 -0.017 0.000 0.287 267 R C -0.529 175.782 176.300 0.019 0.000 1.077 267 R CA -0.514 55.564 56.100 -0.037 0.000 1.034 267 R CB 0.765 30.938 30.300 -0.212 0.000 0.993 267 R HN 0.582 nan 8.270 nan 0.000 0.459 268 L N 4.714 125.929 121.223 -0.014 0.000 2.492 268 L HA -0.004 4.326 4.340 -0.017 0.000 0.280 268 L C -0.779 176.087 176.870 -0.007 0.000 1.240 268 L CA -0.825 54.015 54.840 -0.001 0.000 0.831 268 L CB 0.324 42.373 42.059 -0.016 0.000 1.100 268 L HN 0.543 nan 8.230 nan 0.000 0.505 269 P HA 0.019 nan 4.420 nan 0.000 0.247 269 P C -0.105 177.209 177.300 0.022 0.000 1.225 269 P CA 0.486 63.587 63.100 0.002 0.000 0.768 269 P CB 0.081 31.775 31.700 -0.010 0.000 1.020 270 L N 0.655 121.902 121.223 0.040 0.000 2.371 270 L HA 0.248 4.578 4.340 -0.017 0.000 0.272 270 L C 1.096 178.023 176.870 0.095 0.000 1.124 270 L CA -0.262 54.617 54.840 0.064 0.000 0.816 270 L CB 0.894 43.001 42.059 0.080 0.000 1.129 270 L HN -0.026 nan 8.230 nan 0.000 0.448 271 T N -1.778 112.838 114.554 0.103 0.000 2.945 271 T HA 0.242 4.581 4.350 -0.017 0.000 0.286 271 T C -0.328 174.511 174.700 0.232 0.000 1.025 271 T CA -0.779 61.413 62.100 0.153 0.000 1.039 271 T CB 1.576 70.512 68.868 0.113 0.000 1.068 271 T HN 0.514 nan 8.240 nan 0.000 0.497 272 W N 2.346 123.688 121.300 0.069 0.000 2.158 272 W HA 0.269 4.896 4.660 -0.055 0.000 0.339 272 W C 0.046 176.641 176.519 0.127 0.000 1.294 272 W CA -0.931 56.482 57.345 0.113 0.000 1.231 272 W CB 0.530 30.067 29.460 0.129 0.000 1.143 272 W HN 0.613 nan 8.180 nan 0.000 0.571 273 L N 5.805 126.854 121.223 -0.290 0.000 2.700 273 L HA -0.147 4.183 4.340 -0.017 0.000 0.276 273 L C 0.765 177.665 176.870 0.049 0.000 1.200 273 L CA 0.803 55.526 54.840 -0.196 0.000 0.951 273 L CB -0.159 41.617 42.059 -0.473 0.000 1.226 273 L HN 0.321 nan 8.230 nan 0.000 0.489 274 S N 5.106 120.805 115.700 -0.002 0.000 2.563 274 S HA 0.157 4.616 4.470 -0.017 0.000 0.284 274 S C -1.519 172.951 174.600 -0.217 0.000 1.331 274 S CA -0.703 57.476 58.200 -0.035 0.000 1.047 274 S CB 0.281 63.465 63.200 -0.026 0.000 0.859 274 S HN 0.632 nan 8.310 nan 0.000 0.514 275 P HA -0.235 nan 4.420 nan 0.000 0.218 275 P C 1.325 178.390 177.300 -0.393 0.000 1.154 275 P CA 1.979 64.728 63.100 -0.585 0.000 0.872 275 P CB -0.176 31.367 31.700 -0.262 0.000 0.790 276 H N -1.005 117.919 119.070 -0.243 0.000 2.319 276 H HA -0.158 4.387 4.556 -0.019 0.000 0.299 276 H C 1.196 176.432 175.328 -0.154 0.000 1.092 276 H CA 2.120 58.074 56.048 -0.157 0.000 1.302 276 H CB -0.761 28.938 29.762 -0.104 0.000 1.373 276 H HN 0.070 nan 8.280 nan 0.000 0.497 277 C N 1.175 120.494 119.300 0.032 0.000 2.485 277 C HA -0.006 4.444 4.460 -0.017 0.000 0.283 277 C C 2.004 176.867 174.990 -0.212 0.000 1.478 277 C CA 0.250 59.251 59.018 -0.028 0.000 1.741 277 C CB -1.597 26.122 27.740 -0.034 0.000 1.675 277 C HN 0.642 nan 8.230 nan 0.000 0.573 278 H N 0.684 119.460 119.070 -0.491 0.000 2.326 278 H HA -0.063 4.491 4.556 -0.003 0.000 0.301 278 H C 1.820 176.893 175.328 -0.425 0.000 1.081 278 H CA 1.761 57.390 56.048 -0.698 0.000 1.334 278 H CB -0.290 29.231 29.762 -0.401 0.000 1.385 278 H HN 0.339 nan 8.280 nan 0.000 0.504 279 D N -1.160 119.169 120.400 -0.118 0.000 2.347 279 D HA -0.001 4.628 4.640 -0.017 0.000 0.213 279 D C -1.027 175.222 176.300 -0.084 0.000 0.985 279 D CA -0.137 53.823 54.000 -0.067 0.000 0.879 279 D CB -0.422 40.347 40.800 -0.051 0.000 0.919 279 D HN 0.321 nan 8.370 nan 0.000 0.526 280 P HA 0.015 nan 4.420 nan 0.000 0.230 280 P C 1.248 178.516 177.300 -0.054 0.000 1.168 280 P CA 0.416 63.470 63.100 -0.077 0.000 0.793 280 P CB 0.315 31.974 31.700 -0.068 0.000 0.851 281 L N -0.790 120.373 121.223 -0.100 0.000 2.354 281 L HA 0.228 4.557 4.340 -0.017 0.000 0.212 281 L C 2.255 179.160 176.870 0.060 0.000 1.091 281 L CA 1.329 56.135 54.840 -0.057 0.000 0.828 281 L CB -0.577 41.381 42.059 -0.168 0.000 0.973 281 L HN -0.290 nan 8.230 nan 0.000 0.461 282 R N -1.243 119.305 120.500 0.079 0.000 2.115 282 R HA -0.077 4.253 4.340 -0.017 0.000 0.226 282 R C 2.048 178.407 176.300 0.098 0.000 1.100 282 R CA 0.943 57.168 56.100 0.208 0.000 0.980 282 R CB 0.004 30.464 30.300 0.267 0.000 0.875 282 R HN 0.396 nan 8.270 nan 0.000 0.445 283 Q N 0.018 119.847 119.800 0.049 0.000 2.123 283 Q HA -0.040 4.289 4.340 -0.017 0.000 0.199 283 Q C 1.975 177.989 176.000 0.023 0.000 0.966 283 Q CA 1.440 57.260 55.803 0.028 0.000 0.845 283 Q CB -0.045 28.699 28.738 0.010 0.000 0.907 283 Q HN 0.401 nan 8.270 nan 0.000 0.439 284 A N 0.919 123.753 122.820 0.023 0.000 1.858 284 A HA -0.178 4.132 4.320 -0.017 0.000 0.216 284 A C 2.168 179.765 177.584 0.021 0.000 1.190 284 A CA 1.627 53.674 52.037 0.016 0.000 0.617 284 A CB -0.620 18.390 19.000 0.016 0.000 0.827 284 A HN 0.336 nan 8.150 nan 0.000 0.443 285 M N -1.586 118.039 119.600 0.042 0.000 2.260 285 M HA -0.187 4.283 4.480 -0.017 0.000 0.261 285 M C 2.346 178.659 176.300 0.023 0.000 1.066 285 M CA 1.622 56.945 55.300 0.039 0.000 1.082 285 M CB -0.272 32.365 32.600 0.061 0.000 1.388 285 M HN 0.375 nan 8.290 nan 0.000 0.419 286 R N -0.344 120.170 120.500 0.024 0.000 2.075 286 R HA -0.036 4.294 4.340 -0.017 0.000 0.220 286 R C 2.206 178.511 176.300 0.008 0.000 1.118 286 R CA 0.792 56.900 56.100 0.014 0.000 0.986 286 R CB -0.127 30.183 30.300 0.018 0.000 0.884 286 R HN 0.347 nan 8.270 nan 0.000 0.439 287 Q N -0.418 119.386 119.800 0.007 0.000 2.368 287 Q HA -0.132 4.198 4.340 -0.017 0.000 0.210 287 Q C 0.617 176.614 176.000 -0.004 0.000 0.982 287 Q CA 1.340 57.144 55.803 0.001 0.000 0.884 287 Q CB 0.242 28.980 28.738 -0.000 0.000 0.933 287 Q HN 0.147 nan 8.270 nan 0.000 0.460 288 T N -1.849 112.702 114.554 -0.004 0.000 3.132 288 T HA 0.292 4.631 4.350 -0.017 0.000 0.274 288 T C 0.428 175.128 174.700 -0.001 0.000 1.011 288 T CA 0.643 62.737 62.100 -0.010 0.000 0.899 288 T CB 0.113 68.966 68.868 -0.024 0.000 1.089 288 T HN 0.499 nan 8.240 nan 0.000 0.543 289 G N 1.043 109.844 108.800 0.003 0.000 2.246 289 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.273 289 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.273 289 G C 0.782 175.688 174.900 0.010 0.000 1.055 289 G CA 0.650 45.753 45.100 0.005 0.000 0.851 289 G HN 1.228 nan 8.290 nan 0.000 0.500 290 V N -3.718 116.203 119.914 0.010 0.000 3.645 290 V HA 0.673 4.783 4.120 -0.017 0.000 0.275 290 V C 0.848 176.937 176.094 -0.009 0.000 1.356 290 V CA 0.239 62.547 62.300 0.013 0.000 1.051 290 V CB 0.388 32.226 31.823 0.026 0.000 0.828 290 V HN 0.355 nan 8.190 nan 0.000 0.441 291 L N 1.121 122.339 121.223 -0.009 0.000 2.370 291 L HA 0.922 5.252 4.340 -0.017 0.000 0.266 291 L C -0.004 176.857 176.870 -0.014 0.000 1.002 291 L CA -0.203 54.624 54.840 -0.022 0.000 0.818 291 L CB 2.055 44.104 42.059 -0.016 0.000 1.325 291 L HN 0.315 nan 8.230 nan 0.000 0.418 292 A N 0.000 122.807 122.820 -0.022 0.000 2.254 292 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 292 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 292 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486