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 3a7i_1_A DATA FIRST_RESID 13 DATA SEQUENCE MQNLKADPEE LFTKLEKIGK GSFGEVFKGI DNRTQKVVAI KIIDLEEAED DATA SEQUENCE EIEDIQQEIT VLSQCDSPYV TKYYGSYLKD TKLWIIMEYL GGGSALDLLE DATA SEQUENCE PGPLDETQIA TILREILKGL DYLHSEKKIH RDIKAANVLL SEHGEVKLAD DATA SEQUENCE FGVAGQLTDT QIKRNXFVGT PFWMAPEVIK QSAYDSKADI WSLGITAIEL DATA SEQUENCE ARGEPPHSEL HPMKVLFLIP KNNPPTLEGN YSKPLKEFVE ACLNKEPSFR DATA SEQUENCE PTAKELLKHK FILRNAKKTS YLTELIDRYK RWKAEQS 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.292 176.300 -0.013 0.000 1.140 13 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 13 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 14 Q N -0.052 119.742 119.800 -0.010 0.000 2.515 14 Q HA 0.100 4.443 4.340 0.005 0.000 0.212 14 Q C 0.708 176.702 176.000 -0.010 0.000 0.970 14 Q CA 0.994 56.791 55.803 -0.010 0.000 0.941 14 Q CB -0.146 28.587 28.738 -0.008 0.000 0.998 14 Q HN 0.586 nan 8.270 nan 0.000 0.518 15 N N -0.123 118.572 118.700 -0.008 0.000 2.305 15 N HA 0.061 4.804 4.740 0.005 0.000 0.248 15 N C -0.781 174.697 175.510 -0.053 0.000 1.290 15 N CA -0.194 52.846 53.050 -0.017 0.000 0.873 15 N CB 0.399 38.892 38.487 0.010 0.000 1.261 15 N HN 0.014 nan 8.380 nan 0.000 0.504 16 L N 1.210 122.401 121.223 -0.053 0.000 2.525 16 L HA 0.214 4.557 4.340 0.005 0.000 0.278 16 L C -0.302 176.473 176.870 -0.158 0.000 1.218 16 L CA 0.640 55.424 54.840 -0.093 0.000 0.878 16 L CB 0.239 42.268 42.059 -0.050 0.000 1.127 16 L HN 0.028 nan 8.230 nan 0.000 0.492 17 K N 3.717 123.931 120.400 -0.310 0.000 2.280 17 K HA 0.952 5.275 4.320 0.005 0.000 0.234 17 K C -0.793 175.707 176.600 -0.165 0.000 1.028 17 K CA -0.178 55.909 56.287 -0.333 0.000 0.882 17 K CB 1.465 33.514 32.500 -0.751 0.000 1.194 17 K HN 0.780 nan 8.250 nan 0.000 0.458 18 A N -0.121 122.699 122.820 -0.000 0.000 2.530 18 A HA 0.609 4.932 4.320 0.005 0.000 0.288 18 A C -1.362 176.299 177.584 0.129 0.000 1.172 18 A CA -0.695 51.379 52.037 0.062 0.000 0.733 18 A CB 0.541 19.541 19.000 0.000 0.000 1.320 18 A HN 0.799 nan 8.150 nan 0.000 0.419 19 D N -0.163 120.241 120.400 0.007 0.000 2.927 19 D HA -0.131 4.512 4.640 0.005 0.000 0.236 19 D C -1.810 174.440 176.300 -0.083 0.000 1.163 19 D CA 0.960 54.923 54.000 -0.061 0.000 0.801 19 D CB -0.933 39.850 40.800 -0.027 0.000 0.975 19 D HN 0.438 nan 8.370 nan 0.000 0.413 20 P HA -0.132 nan 4.420 nan 0.000 0.220 20 P C 1.162 178.293 177.300 -0.282 0.000 1.152 20 P CA 0.913 63.745 63.100 -0.446 0.000 0.812 20 P CB 0.327 31.538 31.700 -0.815 0.000 0.792 21 E N -0.122 119.882 120.200 -0.327 0.000 2.472 21 E HA -0.122 4.231 4.350 0.005 0.000 0.200 21 E C 1.533 178.080 176.600 -0.089 0.000 1.046 21 E CA 0.464 56.786 56.400 -0.130 0.000 0.871 21 E CB -0.142 29.493 29.700 -0.108 0.000 0.806 21 E HN 0.311 nan 8.360 nan 0.000 0.533 22 E N -0.273 119.861 120.200 -0.111 0.000 2.435 22 E HA -0.010 4.343 4.350 0.005 0.000 0.195 22 E C 1.504 178.015 176.600 -0.149 0.000 1.029 22 E CA 0.545 56.886 56.400 -0.098 0.000 0.865 22 E CB 0.403 30.059 29.700 -0.072 0.000 0.833 22 E HN 0.349 nan 8.360 nan 0.000 0.510 23 L N -1.543 119.547 121.223 -0.221 0.000 2.840 23 L HA 0.267 4.610 4.340 0.005 0.000 0.249 23 L C -0.088 176.287 176.870 -0.825 0.000 1.119 23 L CA 0.046 54.592 54.840 -0.491 0.000 0.930 23 L CB 0.579 42.289 42.059 -0.581 0.000 1.295 23 L HN -0.112 nan 8.230 nan 0.000 0.534 24 F N -0.867 119.021 119.950 -0.104 0.000 2.588 24 F HA 0.488 5.018 4.527 0.005 0.000 0.314 24 F C 0.098 175.920 175.800 0.036 0.000 1.069 24 F CA -0.747 57.235 58.000 -0.030 0.000 0.931 24 F CB 2.048 41.049 39.000 0.001 0.000 1.260 24 F HN -0.412 nan 8.300 nan 0.000 0.465 25 T N 2.256 116.943 114.554 0.221 0.000 2.797 25 T HA 0.263 4.616 4.350 0.005 0.000 0.279 25 T C -0.703 174.088 174.700 0.151 0.000 0.991 25 T CA -0.838 61.354 62.100 0.153 0.000 0.979 25 T CB 1.277 70.187 68.868 0.069 0.000 0.943 25 T HN 0.297 nan 8.240 nan 0.000 0.444 26 K N 4.825 125.299 120.400 0.123 0.000 2.227 26 K HA 0.452 4.775 4.320 0.005 0.000 0.280 26 K C -0.574 176.024 176.600 -0.003 0.000 1.041 26 K CA -0.285 55.985 56.287 -0.029 0.000 0.905 26 K CB 0.503 32.879 32.500 -0.207 0.000 1.068 26 K HN 0.566 nan 8.250 nan 0.000 0.470 27 L N 1.561 122.799 121.223 0.026 0.000 2.836 27 L HA 0.352 4.695 4.340 0.005 0.000 0.216 27 L C 0.975 177.944 176.870 0.166 0.000 1.861 27 L CA -0.894 53.984 54.840 0.065 0.000 2.145 27 L CB -0.035 42.044 42.059 0.034 0.000 2.671 27 L HN 0.659 nan 8.230 nan 0.000 0.594 28 E N 1.575 121.854 120.200 0.131 0.000 2.371 28 E HA 0.075 4.428 4.350 0.005 0.000 0.257 28 E C -0.815 175.826 176.600 0.067 0.000 1.134 28 E CA -0.535 55.950 56.400 0.142 0.000 0.919 28 E CB 1.063 30.794 29.700 0.051 0.000 1.025 28 E HN 0.303 nan 8.360 nan 0.000 0.438 29 K N 1.774 122.083 120.400 -0.151 0.000 2.412 29 K HA 0.090 4.413 4.320 0.005 0.000 0.281 29 K C 0.698 177.127 176.600 -0.286 0.000 1.027 29 K CA 0.010 55.934 56.287 -0.605 0.000 0.989 29 K CB 0.087 32.250 32.500 -0.562 0.000 0.935 29 K HN 0.673 nan 8.250 nan 0.000 0.475 30 I N 0.207 120.613 120.570 -0.273 0.000 4.102 30 I HA 0.430 4.603 4.170 0.005 0.000 0.325 30 I C 0.278 176.333 176.117 -0.103 0.000 1.471 30 I CA -0.588 60.650 61.300 -0.103 0.000 1.133 30 I CB 0.948 38.953 38.000 0.009 0.000 1.184 30 I HN 0.688 nan 8.210 nan 0.000 0.451 31 G N 1.163 109.855 108.800 -0.179 0.000 2.337 31 G HA2 0.239 4.202 3.960 0.005 0.000 0.298 31 G HA3 0.239 4.202 3.960 0.005 0.000 0.298 31 G C -2.010 172.803 174.900 -0.145 0.000 1.335 31 G CA -0.991 44.034 45.100 -0.126 0.000 0.875 31 G HN 0.070 nan 8.290 nan 0.000 0.579 32 K N -0.222 120.122 120.400 -0.093 0.000 2.270 32 K HA 0.653 4.976 4.320 0.005 0.000 0.255 32 K C 0.452 177.015 176.600 -0.062 0.000 0.936 32 K CA -0.308 55.934 56.287 -0.076 0.000 0.809 32 K CB 2.300 34.762 32.500 -0.063 0.000 1.131 32 K HN 0.768 nan 8.250 nan 0.000 0.427 33 G N 0.024 108.799 108.800 -0.041 0.000 2.828 33 G HA2 0.099 4.062 3.960 0.005 0.000 0.244 33 G HA3 0.099 4.062 3.960 0.005 0.000 0.244 33 G C 0.514 175.348 174.900 -0.111 0.000 1.365 33 G CA -0.417 44.660 45.100 -0.039 0.000 1.041 33 G HN 0.501 nan 8.290 nan 0.000 0.560 34 S N -1.012 114.579 115.700 -0.182 0.000 2.406 34 S HA 0.041 4.515 4.470 0.005 0.000 0.228 34 S C 1.030 175.193 174.600 -0.729 0.000 1.020 34 S CA 1.077 58.950 58.200 -0.544 0.000 0.965 34 S CB -0.241 62.470 63.200 -0.816 0.000 0.798 34 S HN 0.393 nan 8.310 nan 0.000 0.488 35 F N 0.456 120.410 119.950 0.006 0.000 2.764 35 F HA 0.545 5.076 4.527 0.006 0.000 0.310 35 F C 1.012 176.831 175.800 0.032 0.000 1.124 35 F CA -0.128 57.884 58.000 0.019 0.000 1.252 35 F CB 0.814 39.828 39.000 0.025 0.000 1.010 35 F HN 0.234 nan 8.300 nan 0.000 0.518 36 G N -0.099 108.780 108.800 0.132 0.000 2.398 36 G HA2 0.204 4.167 3.960 0.005 0.000 0.251 36 G HA3 0.204 4.167 3.960 0.005 0.000 0.251 36 G C -1.550 173.395 174.900 0.075 0.000 1.277 36 G CA -0.930 44.241 45.100 0.117 0.000 0.927 36 G HN 0.008 nan 8.290 nan 0.000 0.477 37 E N -1.083 119.180 120.200 0.105 0.000 2.222 37 E HA 0.619 4.972 4.350 0.005 0.000 0.267 37 E C -0.877 175.743 176.600 0.034 0.000 0.963 37 E CA -0.855 55.553 56.400 0.013 0.000 0.837 37 E CB 2.784 32.456 29.700 -0.046 0.000 1.183 37 E HN 0.324 nan 8.360 nan 0.000 0.403 38 V N 2.371 122.199 119.914 -0.144 0.000 2.513 38 V HA 0.451 4.574 4.120 0.005 0.000 0.299 38 V C -0.890 175.043 176.094 -0.270 0.000 1.035 38 V CA -0.644 61.621 62.300 -0.059 0.000 0.889 38 V CB 0.525 32.329 31.823 -0.032 0.000 0.988 38 V HN 0.486 nan 8.190 nan 0.000 0.440 39 F N 2.009 121.912 119.950 -0.079 0.000 2.577 39 F HA 0.574 5.105 4.527 0.007 0.000 0.318 39 F C 0.216 175.985 175.800 -0.053 0.000 1.065 39 F CA -0.973 56.975 58.000 -0.086 0.000 0.929 39 F CB 1.931 40.824 39.000 -0.178 0.000 1.237 39 F HN 0.337 nan 8.300 nan 0.000 0.468 40 K N 0.666 121.144 120.400 0.131 0.000 2.154 40 K HA 0.716 5.039 4.320 0.005 0.000 0.264 40 K C -0.150 176.470 176.600 0.032 0.000 1.008 40 K CA -0.178 56.134 56.287 0.042 0.000 0.937 40 K CB 0.895 33.367 32.500 -0.047 0.000 1.002 40 K HN 0.884 nan 8.250 nan 0.000 0.469 41 G N 1.972 110.769 108.800 -0.004 0.000 2.687 41 G HA2 0.576 4.539 3.960 0.005 0.000 0.291 41 G HA3 0.576 4.539 3.960 0.005 0.000 0.291 41 G C -1.532 173.394 174.900 0.045 0.000 1.420 41 G CA -0.859 44.260 45.100 0.032 0.000 0.796 41 G HN 0.559 nan 8.290 nan 0.000 0.485 42 I N 0.498 121.132 120.570 0.107 0.000 2.545 42 I HA 0.278 4.451 4.170 0.005 0.000 0.292 42 I C -1.235 174.974 176.117 0.153 0.000 1.040 42 I CA -0.799 60.550 61.300 0.083 0.000 1.068 42 I CB 2.456 40.468 38.000 0.022 0.000 1.251 42 I HN 0.382 nan 8.210 nan 0.000 0.424 43 D N 5.080 125.538 120.400 0.096 0.000 2.325 43 D HA 0.098 4.742 4.640 0.005 0.000 0.251 43 D C 0.604 176.794 176.300 -0.183 0.000 1.196 43 D CA 0.012 53.956 54.000 -0.092 0.000 0.866 43 D CB 0.826 41.589 40.800 -0.062 0.000 1.101 43 D HN 0.360 nan 8.370 nan 0.000 0.476 44 N N 3.393 121.929 118.700 -0.275 0.000 2.453 44 N HA -0.128 4.615 4.740 0.005 0.000 0.183 44 N C 1.551 176.960 175.510 -0.168 0.000 1.041 44 N CA 0.352 53.294 53.050 -0.180 0.000 0.900 44 N CB -0.053 38.330 38.487 -0.174 0.000 0.961 44 N HN 0.552 nan 8.380 nan 0.000 0.443 45 R N 0.647 121.018 120.500 -0.215 0.000 2.075 45 R HA -0.034 4.309 4.340 0.005 0.000 0.226 45 R C 1.445 177.678 176.300 -0.112 0.000 1.114 45 R CA 1.686 57.692 56.100 -0.157 0.000 0.972 45 R CB 0.020 30.215 30.300 -0.174 0.000 0.869 45 R HN 0.324 nan 8.270 nan 0.000 0.437 46 T N -2.767 111.720 114.554 -0.111 0.000 3.001 46 T HA 0.116 4.469 4.350 0.005 0.000 0.251 46 T C 0.303 174.970 174.700 -0.055 0.000 1.040 46 T CA -0.232 61.823 62.100 -0.075 0.000 0.985 46 T CB 0.622 69.445 68.868 -0.075 0.000 1.011 46 T HN 0.172 nan 8.240 nan 0.000 0.509 47 Q N 0.045 119.809 119.800 -0.061 0.000 2.460 47 Q HA -0.142 4.201 4.340 0.005 0.000 0.248 47 Q C -0.384 175.600 176.000 -0.027 0.000 0.847 47 Q CA 0.979 56.757 55.803 -0.041 0.000 1.214 47 Q CB -2.224 26.494 28.738 -0.033 0.000 1.523 47 Q HN 0.664 nan 8.270 nan 0.000 0.602 48 K N 0.287 120.672 120.400 -0.025 0.000 2.202 48 K HA 0.489 4.812 4.320 0.005 0.000 0.264 48 K C 0.399 177.003 176.600 0.006 0.000 1.010 48 K CA -0.390 55.895 56.287 -0.002 0.000 0.940 48 K CB 1.072 33.574 32.500 0.003 0.000 0.983 48 K HN -0.106 nan 8.250 nan 0.000 0.475 49 V N 2.737 122.647 119.914 -0.006 0.000 2.686 49 V HA 0.239 4.362 4.120 0.005 0.000 0.295 49 V C 0.128 176.258 176.094 0.060 0.000 1.057 49 V CA -0.445 61.812 62.300 -0.072 0.000 1.012 49 V CB 1.264 32.905 31.823 -0.304 0.000 1.006 49 V HN 0.616 nan 8.190 nan 0.000 0.477 50 V N 1.123 121.087 119.914 0.084 0.000 3.141 50 V HA 1.039 5.162 4.120 0.005 0.000 0.312 50 V C -0.276 175.941 176.094 0.205 0.000 1.157 50 V CA -0.977 61.464 62.300 0.233 0.000 1.041 50 V CB 1.895 33.862 31.823 0.240 0.000 1.071 50 V HN 1.083 nan 8.190 nan 0.000 0.441 51 A N 1.736 124.701 122.820 0.242 0.000 2.330 51 A HA 0.918 5.241 4.320 0.005 0.000 0.327 51 A C -0.717 176.920 177.584 0.087 0.000 1.155 51 A CA -0.691 51.462 52.037 0.193 0.000 0.803 51 A CB 0.826 19.951 19.000 0.208 0.000 1.208 51 A HN 0.896 nan 8.150 nan 0.000 0.477 52 I N 2.109 122.707 120.570 0.047 0.000 2.410 52 I HA 0.305 4.478 4.170 0.005 0.000 0.286 52 I C 0.011 176.134 176.117 0.010 0.000 1.009 52 I CA -0.382 60.890 61.300 -0.047 0.000 1.111 52 I CB 1.838 39.686 38.000 -0.253 0.000 1.262 52 I HN 0.659 nan 8.210 nan 0.000 0.443 53 K N 7.606 128.031 120.400 0.042 0.000 2.248 53 K HA 0.559 4.882 4.320 0.005 0.000 0.281 53 K C -0.953 175.674 176.600 0.046 0.000 1.054 53 K CA -0.426 55.913 56.287 0.086 0.000 0.903 53 K CB 0.945 33.515 32.500 0.117 0.000 1.077 53 K HN 0.580 nan 8.250 nan 0.000 0.474 54 I N 6.762 127.358 120.570 0.043 0.000 2.330 54 I HA 0.294 4.468 4.170 0.005 0.000 0.289 54 I C -0.294 175.887 176.117 0.107 0.000 1.001 54 I CA -0.701 60.587 61.300 -0.020 0.000 1.193 54 I CB 1.215 39.073 38.000 -0.236 0.000 1.345 54 I HN 0.484 nan 8.210 nan 0.000 0.461 55 I N 5.312 125.965 120.570 0.139 0.000 2.406 55 I HA 0.192 4.365 4.170 0.005 0.000 0.290 55 I C -0.129 176.067 176.117 0.132 0.000 0.999 55 I CA -0.626 60.759 61.300 0.142 0.000 1.124 55 I CB 1.811 39.892 38.000 0.135 0.000 1.289 55 I HN 0.491 nan 8.210 nan 0.000 0.441 56 D N 7.056 127.528 120.400 0.120 0.000 2.344 56 D HA 0.109 4.752 4.640 0.005 0.000 0.253 56 D C 0.961 177.314 176.300 0.088 0.000 1.255 56 D CA 0.134 54.196 54.000 0.103 0.000 0.894 56 D CB 1.097 41.953 40.800 0.092 0.000 1.067 56 D HN 0.492 nan 8.370 nan 0.000 0.492 57 L N 3.163 124.434 121.223 0.079 0.000 2.201 57 L HA -0.111 4.232 4.340 0.005 0.000 0.212 57 L C 2.193 179.093 176.870 0.051 0.000 1.105 57 L CA 0.698 55.573 54.840 0.059 0.000 0.775 57 L CB -0.069 42.020 42.059 0.049 0.000 0.913 57 L HN 0.429 nan 8.230 nan 0.000 0.440 58 E N 0.232 120.464 120.200 0.053 0.000 2.031 58 E HA -0.232 4.121 4.350 0.005 0.000 0.193 58 E C 2.060 178.688 176.600 0.048 0.000 0.994 58 E CA 1.356 57.783 56.400 0.045 0.000 0.800 58 E CB -0.018 29.709 29.700 0.045 0.000 0.752 58 E HN 0.526 nan 8.360 nan 0.000 0.447 59 E N 0.810 121.044 120.200 0.057 0.000 2.072 59 E HA -0.046 4.307 4.350 0.005 0.000 0.191 59 E C 0.715 177.354 176.600 0.065 0.000 0.985 59 E CA 0.317 56.753 56.400 0.059 0.000 0.801 59 E CB -0.071 29.669 29.700 0.067 0.000 0.750 59 E HN 0.118 nan 8.360 nan 0.000 0.452 60 A N 1.678 124.542 122.820 0.073 0.000 2.531 60 A HA -0.057 4.266 4.320 0.005 0.000 0.236 60 A C 0.578 178.196 177.584 0.057 0.000 1.062 60 A CA 0.354 52.438 52.037 0.078 0.000 0.760 60 A CB 0.331 19.371 19.000 0.067 0.000 0.995 60 A HN 0.066 nan 8.150 nan 0.000 0.501 61 E N 1.141 121.378 120.200 0.061 0.000 3.471 61 E HA 0.067 4.420 4.350 0.005 0.000 0.253 61 E C 0.266 176.891 176.600 0.042 0.000 1.036 61 E CA -0.153 56.275 56.400 0.046 0.000 0.924 61 E CB -0.513 29.215 29.700 0.047 0.000 3.088 61 E HN 0.646 nan 8.360 nan 0.000 0.570 62 D N 1.273 121.703 120.400 0.049 0.000 2.371 62 D HA -0.038 4.605 4.640 0.005 0.000 0.221 62 D C 1.337 177.672 176.300 0.058 0.000 0.986 62 D CA 0.499 54.526 54.000 0.045 0.000 0.899 62 D CB 0.007 40.835 40.800 0.047 0.000 0.902 62 D HN 0.178 nan 8.370 nan 0.000 0.530 63 E N 0.354 120.607 120.200 0.089 0.000 2.150 63 E HA -0.070 4.283 4.350 0.005 0.000 0.193 63 E C 2.007 178.590 176.600 -0.029 0.000 0.985 63 E CA 0.214 56.696 56.400 0.137 0.000 0.814 63 E CB -0.242 29.633 29.700 0.291 0.000 0.752 63 E HN 0.336 nan 8.360 nan 0.000 0.466 64 I N 1.535 122.086 120.570 -0.032 0.000 2.290 64 I HA -0.343 3.830 4.170 0.005 0.000 0.253 64 I C 1.986 178.043 176.117 -0.099 0.000 1.112 64 I CA 1.247 62.500 61.300 -0.078 0.000 1.377 64 I CB -0.352 37.630 38.000 -0.030 0.000 1.060 64 I HN 0.145 nan 8.210 nan 0.000 0.428 65 E N 0.776 120.941 120.200 -0.057 0.000 2.058 65 E HA -0.229 4.124 4.350 0.005 0.000 0.194 65 E C 1.693 178.241 176.600 -0.087 0.000 0.997 65 E CA 1.510 57.881 56.400 -0.049 0.000 0.801 65 E CB -0.410 29.284 29.700 -0.010 0.000 0.746 65 E HN 0.595 nan 8.360 nan 0.000 0.450 66 D N 0.495 120.826 120.400 -0.114 0.000 2.162 66 D HA -0.014 4.629 4.640 0.005 0.000 0.203 66 D C 2.240 178.302 176.300 -0.396 0.000 0.967 66 D CA 0.363 54.269 54.000 -0.158 0.000 0.840 66 D CB -0.148 40.670 40.800 0.030 0.000 0.972 66 D HN 0.180 nan 8.370 nan 0.000 0.482 67 I N 0.966 121.163 120.570 -0.621 0.000 2.226 67 I HA -0.309 3.865 4.170 0.005 0.000 0.245 67 I C 2.577 178.522 176.117 -0.287 0.000 1.100 67 I CA 1.046 61.973 61.300 -0.621 0.000 1.374 67 I CB -0.115 37.591 38.000 -0.491 0.000 1.057 67 I HN -0.059 nan 8.210 nan 0.000 0.413 68 Q N 1.097 120.779 119.800 -0.196 0.000 2.124 68 Q HA -0.291 4.052 4.340 0.005 0.000 0.202 68 Q C 2.049 177.981 176.000 -0.113 0.000 0.977 68 Q CA 1.920 57.651 55.803 -0.121 0.000 0.850 68 Q CB -0.242 28.446 28.738 -0.084 0.000 0.901 68 Q HN 0.423 nan 8.270 nan 0.000 0.429 69 Q N 0.437 120.169 119.800 -0.112 0.000 2.119 69 Q HA -0.162 4.181 4.340 0.005 0.000 0.201 69 Q C 1.877 177.829 176.000 -0.080 0.000 0.972 69 Q CA 2.030 57.786 55.803 -0.078 0.000 0.847 69 Q CB -0.253 28.457 28.738 -0.047 0.000 0.903 69 Q HN 0.630 nan 8.270 nan 0.000 0.433 70 E N -0.330 119.812 120.200 -0.096 0.000 2.058 70 E HA -0.202 4.151 4.350 0.005 0.000 0.194 70 E C 1.842 178.366 176.600 -0.127 0.000 0.997 70 E CA 1.580 57.948 56.400 -0.053 0.000 0.801 70 E CB -0.203 29.469 29.700 -0.047 0.000 0.746 70 E HN 0.532 nan 8.360 nan 0.000 0.450 71 I N 0.490 120.962 120.570 -0.163 0.000 2.252 71 I HA -0.235 3.938 4.170 0.005 0.000 0.245 71 I C 2.445 178.361 176.117 -0.335 0.000 1.102 71 I CA 1.245 62.385 61.300 -0.266 0.000 1.385 71 I CB -0.306 37.611 38.000 -0.138 0.000 1.064 71 I HN 0.151 nan 8.210 nan 0.000 0.414 72 T N 0.441 114.876 114.554 -0.199 0.000 2.708 72 T HA -0.145 4.208 4.350 0.005 0.000 0.266 72 T C 2.021 176.604 174.700 -0.195 0.000 1.037 72 T CA 1.456 63.456 62.100 -0.166 0.000 1.146 72 T CB -0.328 68.480 68.868 -0.100 0.000 0.865 72 T HN 0.096 nan 8.240 nan 0.000 0.435 73 V N 1.397 121.205 119.914 -0.177 0.000 2.307 73 V HA -0.099 4.024 4.120 0.005 0.000 0.245 73 V C 2.523 178.418 176.094 -0.331 0.000 1.045 73 V CA 1.412 63.599 62.300 -0.188 0.000 1.024 73 V CB -0.693 31.074 31.823 -0.093 0.000 0.651 73 V HN 0.416 nan 8.190 nan 0.000 0.449 74 L N 0.869 121.836 121.223 -0.427 0.000 2.042 74 L HA -0.198 4.145 4.340 0.005 0.000 0.210 74 L C 2.714 179.273 176.870 -0.518 0.000 1.076 74 L CA 2.026 56.545 54.840 -0.535 0.000 0.749 74 L CB -0.711 41.005 42.059 -0.571 0.000 0.893 74 L HN 0.580 nan 8.230 nan 0.000 0.432 75 S N -1.043 114.259 115.700 -0.662 0.000 2.447 75 S HA -0.212 4.262 4.470 0.005 0.000 0.233 75 S C 1.702 176.245 174.600 -0.096 0.000 1.006 75 S CA 0.869 58.865 58.200 -0.340 0.000 0.957 75 S CB -0.210 62.830 63.200 -0.266 0.000 0.773 75 S HN 0.528 nan 8.310 nan 0.000 0.507 76 Q N -0.389 119.334 119.800 -0.128 0.000 2.319 76 Q HA 0.292 4.635 4.340 0.005 0.000 0.202 76 Q C -0.341 175.661 176.000 0.005 0.000 0.896 76 Q CA -0.201 55.574 55.803 -0.047 0.000 0.942 76 Q CB 0.370 29.075 28.738 -0.056 0.000 1.083 76 Q HN 0.516 nan 8.270 nan 0.000 0.510 77 C N 1.200 120.481 119.300 -0.033 0.000 2.341 77 C HA 0.412 4.875 4.460 0.005 0.000 0.338 77 C C -0.098 174.892 174.990 -0.002 0.000 1.257 77 C CA -0.825 58.229 59.018 0.061 0.000 1.883 77 C CB 0.799 28.492 27.740 -0.078 0.000 2.334 77 C HN 0.258 nan 8.230 nan 0.000 0.524 78 D N 1.707 122.094 120.400 -0.021 0.000 2.364 78 D HA 0.398 5.041 4.640 0.005 0.000 0.251 78 D C -0.853 175.218 176.300 -0.381 0.000 1.282 78 D CA 0.364 54.289 54.000 -0.125 0.000 0.927 78 D CB 0.909 41.701 40.800 -0.013 0.000 1.267 78 D HN 0.552 nan 8.370 nan 0.000 0.531 79 S N 2.862 118.265 115.700 -0.494 0.000 2.536 79 S HA 0.576 5.050 4.470 0.005 0.000 0.271 79 S C -2.330 172.008 174.600 -0.436 0.000 1.134 79 S CA -1.282 56.537 58.200 -0.635 0.000 0.897 79 S CB 1.839 64.360 63.200 -1.132 0.000 1.094 79 S HN 0.063 nan 8.310 nan 0.000 0.473 80 P HA 0.082 nan 4.420 nan 0.000 0.230 80 P C -0.120 176.790 177.300 -0.651 0.000 1.158 80 P CA 0.792 63.541 63.100 -0.585 0.000 0.769 80 P CB -0.107 31.132 31.700 -0.769 0.000 0.807 81 Y N -1.883 118.358 120.300 -0.099 0.000 2.485 81 Y HA 0.240 4.793 4.550 0.005 0.000 0.260 81 Y C 0.666 176.567 175.900 0.002 0.000 1.173 81 Y CA -0.411 57.667 58.100 -0.038 0.000 1.252 81 Y CB 0.085 38.536 38.460 -0.015 0.000 1.123 81 Y HN -0.296 nan 8.280 nan 0.000 0.524 82 V N 0.418 120.344 119.914 0.021 0.000 2.638 82 V HA 0.222 4.345 4.120 0.005 0.000 0.306 82 V C -0.032 176.069 176.094 0.012 0.000 1.052 82 V CA -1.520 60.832 62.300 0.087 0.000 0.885 82 V CB 1.864 33.689 31.823 0.003 0.000 0.999 82 V HN 0.314 nan 8.190 nan 0.000 0.424 83 T N 2.452 117.061 114.554 0.092 0.000 2.800 83 T HA 0.062 4.415 4.350 0.005 0.000 0.283 83 T C 0.110 174.773 174.700 -0.062 0.000 0.999 83 T CA -0.280 61.835 62.100 0.025 0.000 1.176 83 T CB -0.075 68.843 68.868 0.084 0.000 0.973 83 T HN 0.483 nan 8.240 nan 0.000 0.519 84 K N 2.650 122.979 120.400 -0.118 0.000 2.355 84 K HA 0.126 4.449 4.320 0.005 0.000 0.270 84 K C -0.410 175.982 176.600 -0.347 0.000 1.003 84 K CA -0.210 55.957 56.287 -0.200 0.000 0.957 84 K CB 0.605 32.989 32.500 -0.194 0.000 0.939 84 K HN 0.850 nan 8.250 nan 0.000 0.482 85 Y N 1.335 121.382 120.300 -0.422 0.000 2.352 85 Y HA 0.133 4.686 4.550 0.005 0.000 0.339 85 Y C 0.213 175.910 175.900 -0.339 0.000 0.992 85 Y CA -0.399 57.476 58.100 -0.375 0.000 1.100 85 Y CB 0.820 39.175 38.460 -0.174 0.000 1.192 85 Y HN 0.586 nan 8.280 nan 0.000 0.458 86 Y N 3.729 123.816 120.300 -0.355 0.000 2.436 86 Y HA 0.431 4.984 4.550 0.005 0.000 0.288 86 Y C 1.303 176.925 175.900 -0.463 0.000 1.112 86 Y CA 0.173 58.121 58.100 -0.254 0.000 1.220 86 Y CB 1.031 39.455 38.460 -0.060 0.000 1.073 86 Y HN 0.791 nan 8.280 nan 0.000 0.552 87 G N -0.641 107.645 108.800 -0.857 0.000 2.352 87 G HA2 0.237 4.200 3.960 0.005 0.000 0.302 87 G HA3 0.237 4.200 3.960 0.005 0.000 0.302 87 G C -1.646 173.088 174.900 -0.276 0.000 1.370 87 G CA -0.919 43.733 45.100 -0.747 0.000 0.918 87 G HN -0.161 nan 8.290 nan 0.000 0.610 88 S N -0.445 115.192 115.700 -0.105 0.000 2.502 88 S HA 0.781 5.254 4.470 0.005 0.000 0.304 88 S C -1.434 173.091 174.600 -0.125 0.000 1.097 88 S CA -0.355 57.917 58.200 0.121 0.000 1.045 88 S CB 1.142 64.463 63.200 0.201 0.000 1.019 88 S HN 0.475 nan 8.310 nan 0.000 0.481 89 Y N 1.561 121.902 120.300 0.068 0.000 2.425 89 Y HA 0.561 5.114 4.550 0.005 0.000 0.344 89 Y C -0.403 175.473 175.900 -0.041 0.000 0.969 89 Y CA -1.067 57.028 58.100 -0.009 0.000 1.052 89 Y CB 1.250 39.671 38.460 -0.065 0.000 1.215 89 Y HN 0.448 nan 8.280 nan 0.000 0.451 90 L N 4.087 125.341 121.223 0.052 0.000 2.312 90 L HA 0.571 4.914 4.340 0.005 0.000 0.281 90 L C -0.855 175.971 176.870 -0.073 0.000 1.070 90 L CA -0.736 54.107 54.840 0.005 0.000 0.805 90 L CB 0.871 42.928 42.059 -0.003 0.000 1.174 90 L HN 0.638 nan 8.230 nan 0.000 0.434 91 K N 4.463 124.808 120.400 -0.091 0.000 2.740 91 K HA 0.411 4.734 4.320 0.005 0.000 0.246 91 K C -0.382 176.192 176.600 -0.044 0.000 1.021 91 K CA -0.237 55.957 56.287 -0.155 0.000 1.021 91 K CB 0.286 32.537 32.500 -0.415 0.000 1.233 91 K HN 0.785 nan 8.250 nan 0.000 0.497 92 D N 0.712 121.096 120.400 -0.027 0.000 3.798 92 D HA -0.242 4.401 4.640 0.005 0.000 0.150 92 D C 0.109 176.424 176.300 0.024 0.000 0.953 92 D CA 2.596 56.599 54.000 0.004 0.000 1.089 92 D CB -0.813 39.998 40.800 0.019 0.000 0.535 92 D HN 0.644 nan 8.370 nan 0.000 0.563 93 T N -0.930 113.651 114.554 0.045 0.000 3.244 93 T HA 0.282 4.636 4.350 0.005 0.000 0.254 93 T C 0.368 175.118 174.700 0.085 0.000 1.024 93 T CA -0.080 62.053 62.100 0.055 0.000 0.920 93 T CB 0.420 69.319 68.868 0.052 0.000 1.042 93 T HN 0.069 nan 8.240 nan 0.000 0.572 94 K N 1.310 121.776 120.400 0.111 0.000 2.318 94 K HA 0.612 4.935 4.320 0.005 0.000 0.249 94 K C -1.239 175.489 176.600 0.214 0.000 0.942 94 K CA -1.119 55.282 56.287 0.189 0.000 0.808 94 K CB 2.570 35.252 32.500 0.303 0.000 1.189 94 K HN 0.141 nan 8.250 nan 0.000 0.428 95 L N 2.092 123.464 121.223 0.248 0.000 2.313 95 L HA 0.513 4.857 4.340 0.005 0.000 0.283 95 L C -1.675 175.447 176.870 0.420 0.000 1.013 95 L CA -0.349 54.641 54.840 0.250 0.000 0.816 95 L CB 0.805 42.955 42.059 0.152 0.000 1.236 95 L HN 0.441 nan 8.230 nan 0.000 0.419 96 W N 6.465 127.820 121.300 0.092 0.000 2.376 96 W HA 0.563 5.227 4.660 0.006 0.000 0.312 96 W C -0.536 176.054 176.519 0.118 0.000 1.060 96 W CA -0.884 56.505 57.345 0.072 0.000 1.221 96 W CB 1.083 30.556 29.460 0.023 0.000 1.281 96 W HN 0.301 nan 8.180 nan 0.000 0.456 97 I N 5.764 126.498 120.570 0.273 0.000 2.328 97 I HA 0.298 4.471 4.170 0.005 0.000 0.287 97 I C -0.068 176.144 176.117 0.158 0.000 1.012 97 I CA -0.622 60.829 61.300 0.250 0.000 1.195 97 I CB 0.583 38.717 38.000 0.223 0.000 1.350 97 I HN 0.111 nan 8.210 nan 0.000 0.464 98 I N 7.367 127.998 120.570 0.103 0.000 2.321 98 I HA 0.456 4.629 4.170 0.005 0.000 0.291 98 I C -0.088 176.007 176.117 -0.036 0.000 0.998 98 I CA -0.223 61.059 61.300 -0.030 0.000 1.227 98 I CB 0.990 38.815 38.000 -0.291 0.000 1.368 98 I HN 0.522 nan 8.210 nan 0.000 0.466 99 M N 3.779 123.376 119.600 -0.004 0.000 2.719 99 M HA 0.394 4.877 4.480 0.005 0.000 0.291 99 M C -0.251 176.033 176.300 -0.027 0.000 1.264 99 M CA -0.861 54.346 55.300 -0.155 0.000 0.811 99 M CB 1.902 34.494 32.600 -0.013 0.000 1.756 99 M HN 0.416 nan 8.290 nan 0.000 0.464 100 E N 1.052 121.164 120.200 -0.147 0.000 2.465 100 E HA -0.036 4.317 4.350 0.005 0.000 0.260 100 E C -1.707 174.993 176.600 0.167 0.000 0.980 100 E CA 0.048 56.513 56.400 0.109 0.000 0.927 100 E CB 0.575 30.276 29.700 0.003 0.000 0.934 100 E HN 0.464 nan 8.360 nan 0.000 0.459 101 Y N 5.236 125.608 120.300 0.119 0.000 2.313 101 Y HA 0.384 4.937 4.550 0.006 0.000 0.332 101 Y C -1.112 174.814 175.900 0.043 0.000 1.071 101 Y CA -0.607 57.537 58.100 0.073 0.000 1.169 101 Y CB 0.613 39.119 38.460 0.077 0.000 1.192 101 Y HN 0.452 nan 8.280 nan 0.000 0.487 102 L N 6.314 127.066 121.223 -0.785 0.000 2.406 102 L HA 0.387 4.731 4.340 0.005 0.000 0.270 102 L C 0.755 177.145 176.870 -0.801 0.000 0.982 102 L CA -0.470 54.035 54.840 -0.559 0.000 0.843 102 L CB 1.968 43.870 42.059 -0.261 0.000 1.225 102 L HN 0.976 nan 8.230 nan 0.000 0.412 103 G N 1.104 109.518 108.800 -0.644 0.000 3.141 103 G HA2 0.079 4.042 3.960 0.005 0.000 0.218 103 G HA3 0.079 4.042 3.960 0.005 0.000 0.218 103 G C 1.082 175.911 174.900 -0.118 0.000 1.170 103 G CA 0.554 45.451 45.100 -0.338 0.000 0.769 103 G HN 0.773 nan 8.290 nan 0.000 0.546 104 G N -0.439 108.279 108.800 -0.138 0.000 2.939 104 G HA2 0.453 4.416 3.960 0.005 0.000 0.210 104 G HA3 0.453 4.416 3.960 0.005 0.000 0.210 104 G C 0.854 175.705 174.900 -0.082 0.000 1.160 104 G CA 0.552 45.612 45.100 -0.068 0.000 0.770 104 G HN 1.213 nan 8.290 nan 0.000 0.543 105 G N -0.467 108.256 108.800 -0.127 0.000 2.662 105 G HA2 0.256 4.219 3.960 0.005 0.000 0.686 105 G HA3 0.256 4.219 3.960 0.005 0.000 0.686 105 G C 0.044 174.823 174.900 -0.202 0.000 1.271 105 G CA -0.100 44.886 45.100 -0.190 0.000 0.816 105 G HN 1.287 nan 8.290 nan 0.000 0.608 106 S N -0.003 115.564 115.700 -0.221 0.000 2.632 106 S HA 0.732 5.205 4.470 0.005 0.000 0.267 106 S C 1.846 176.325 174.600 -0.202 0.000 1.276 106 S CA 0.577 58.666 58.200 -0.185 0.000 0.998 106 S CB 1.660 64.761 63.200 -0.165 0.000 0.953 106 S HN 2.365 nan 8.310 nan 0.000 0.547 107 A N 0.741 123.468 122.820 -0.155 0.000 1.972 107 A HA -0.013 4.310 4.320 0.005 0.000 0.219 107 A C 1.997 179.491 177.584 -0.150 0.000 1.169 107 A CA 1.438 53.392 52.037 -0.138 0.000 0.635 107 A CB -0.991 17.949 19.000 -0.101 0.000 0.810 107 A HN 0.923 nan 8.150 nan 0.000 0.446 108 L N 0.134 121.269 121.223 -0.146 0.000 2.046 108 L HA -0.159 4.185 4.340 0.005 0.000 0.208 108 L C 1.639 178.398 176.870 -0.186 0.000 1.077 108 L CA 2.425 57.190 54.840 -0.126 0.000 0.747 108 L CB -0.612 41.389 42.059 -0.097 0.000 0.896 108 L HN 0.338 nan 8.230 nan 0.000 0.432 109 D N -0.276 119.958 120.400 -0.276 0.000 2.123 109 D HA -0.201 4.442 4.640 0.005 0.000 0.196 109 D C 2.258 178.221 176.300 -0.562 0.000 0.992 109 D CA 1.709 55.423 54.000 -0.477 0.000 0.833 109 D CB -0.279 40.043 40.800 -0.797 0.000 0.954 109 D HN 0.392 nan 8.370 nan 0.000 0.455 110 L N 0.237 121.193 121.223 -0.445 0.000 2.353 110 L HA -0.096 4.247 4.340 0.005 0.000 0.220 110 L C 2.295 179.050 176.870 -0.191 0.000 1.133 110 L CA 0.351 55.022 54.840 -0.282 0.000 0.798 110 L CB -0.257 41.694 42.059 -0.181 0.000 0.922 110 L HN 0.014 nan 8.230 nan 0.000 0.445 111 L N -0.841 120.267 121.223 -0.192 0.000 2.418 111 L HA -0.049 4.294 4.340 0.005 0.000 0.218 111 L C 2.362 179.092 176.870 -0.232 0.000 1.125 111 L CA 0.343 55.086 54.840 -0.162 0.000 0.835 111 L CB -0.235 41.755 42.059 -0.114 0.000 0.953 111 L HN 0.239 nan 8.230 nan 0.000 0.454 112 E N 0.571 120.578 120.200 -0.321 0.000 2.118 112 E HA -0.225 4.128 4.350 0.005 0.000 0.195 112 E C -0.609 175.474 176.600 -0.862 0.000 0.992 112 E CA 1.271 57.351 56.400 -0.533 0.000 0.804 112 E CB -0.857 28.442 29.700 -0.667 0.000 0.741 112 E HN 0.496 nan 8.360 nan 0.000 0.458 113 P HA 0.023 nan 4.420 nan 0.000 0.229 113 P C 0.154 177.257 177.300 -0.329 0.000 1.160 113 P CA 1.040 63.599 63.100 -0.902 0.000 0.777 113 P CB 0.461 31.845 31.700 -0.526 0.000 0.814 114 G N -1.847 106.813 108.800 -0.233 0.000 2.359 114 G HA2 0.171 4.134 3.960 0.005 0.000 0.293 114 G HA3 0.171 4.134 3.960 0.005 0.000 0.293 114 G C -3.318 171.536 174.900 -0.077 0.000 1.300 114 G CA -0.945 44.092 45.100 -0.105 0.000 0.888 114 G HN -0.341 nan 8.290 nan 0.000 0.541 115 P HA 0.445 nan 4.420 nan 0.000 0.269 115 P C 0.076 177.370 177.300 -0.010 0.000 1.215 115 P CA -0.243 62.848 63.100 -0.015 0.000 0.780 115 P CB 0.494 32.200 31.700 0.009 0.000 0.898 116 L N 1.737 122.961 121.223 0.002 0.000 2.416 116 L HA 0.387 4.731 4.340 0.005 0.000 0.262 116 L C 0.799 177.692 176.870 0.038 0.000 1.093 116 L CA -0.779 54.068 54.840 0.010 0.000 0.801 116 L CB 0.570 42.632 42.059 0.005 0.000 1.191 116 L HN 0.442 nan 8.230 nan 0.000 0.459 117 D N -1.167 119.255 120.400 0.037 0.000 2.387 117 D HA 0.111 4.754 4.640 0.005 0.000 0.255 117 D C 0.451 176.800 176.300 0.082 0.000 1.081 117 D CA -0.615 53.416 54.000 0.052 0.000 0.994 117 D CB 0.769 41.584 40.800 0.026 0.000 1.127 117 D HN 0.479 nan 8.370 nan 0.000 0.513 118 E N -0.547 119.723 120.200 0.116 0.000 2.204 118 E HA -0.132 4.221 4.350 0.005 0.000 0.195 118 E C 1.421 178.081 176.600 0.099 0.000 0.990 118 E CA 1.231 57.748 56.400 0.196 0.000 0.821 118 E CB -0.137 29.733 29.700 0.284 0.000 0.750 118 E HN 0.534 nan 8.360 nan 0.000 0.477 119 T N 1.232 115.801 114.554 0.024 0.000 2.812 119 T HA -0.138 4.215 4.350 0.005 0.000 0.264 119 T C 1.834 176.529 174.700 -0.009 0.000 1.042 119 T CA 1.021 63.104 62.100 -0.029 0.000 1.140 119 T CB -0.064 68.793 68.868 -0.018 0.000 0.870 119 T HN 0.190 nan 8.240 nan 0.000 0.445 120 Q N 0.303 120.115 119.800 0.021 0.000 2.079 120 Q HA 0.021 4.364 4.340 0.005 0.000 0.200 120 Q C 2.307 178.315 176.000 0.014 0.000 0.974 120 Q CA 1.151 56.967 55.803 0.021 0.000 0.840 120 Q CB -0.357 28.394 28.738 0.022 0.000 0.898 120 Q HN 0.499 nan 8.270 nan 0.000 0.430 121 I N 0.770 121.367 120.570 0.045 0.000 2.163 121 I HA -0.301 3.872 4.170 0.005 0.000 0.243 121 I C 2.436 178.588 176.117 0.058 0.000 1.085 121 I CA 1.125 62.461 61.300 0.060 0.000 1.347 121 I CB -0.415 37.652 38.000 0.113 0.000 1.044 121 I HN 0.177 nan 8.210 nan 0.000 0.408 122 A N 0.131 122.961 122.820 0.018 0.000 1.933 122 A HA -0.186 4.137 4.320 0.005 0.000 0.218 122 A C 2.375 179.866 177.584 -0.154 0.000 1.175 122 A CA 2.338 54.242 52.037 -0.221 0.000 0.628 122 A CB -1.044 17.526 19.000 -0.717 0.000 0.814 122 A HN 0.396 nan 8.150 nan 0.000 0.444 123 T N 0.279 114.776 114.554 -0.094 0.000 2.746 123 T HA -0.079 4.274 4.350 0.005 0.000 0.267 123 T C 1.796 176.470 174.700 -0.043 0.000 1.039 123 T CA 1.532 63.598 62.100 -0.057 0.000 1.142 123 T CB -0.365 68.494 68.868 -0.014 0.000 0.866 123 T HN 0.427 nan 8.240 nan 0.000 0.444 124 I N 0.585 121.135 120.570 -0.034 0.000 2.202 124 I HA -0.098 4.075 4.170 0.005 0.000 0.242 124 I C 2.256 178.349 176.117 -0.041 0.000 1.091 124 I CA 1.074 62.355 61.300 -0.032 0.000 1.368 124 I CB -0.348 37.633 38.000 -0.031 0.000 1.058 124 I HN 0.182 nan 8.210 nan 0.000 0.410 125 L N 0.290 121.482 121.223 -0.052 0.000 2.079 125 L HA -0.236 4.107 4.340 0.005 0.000 0.210 125 L C 2.777 179.626 176.870 -0.035 0.000 1.081 125 L CA 1.312 56.121 54.840 -0.052 0.000 0.752 125 L CB -0.587 41.391 42.059 -0.134 0.000 0.896 125 L HN 0.248 nan 8.230 nan 0.000 0.433 126 R N 0.094 120.558 120.500 -0.060 0.000 2.073 126 R HA -0.176 4.167 4.340 0.005 0.000 0.234 126 R C 2.193 178.434 176.300 -0.097 0.000 1.134 126 R CA 1.472 57.537 56.100 -0.058 0.000 0.952 126 R CB -0.003 30.255 30.300 -0.071 0.000 0.850 126 R HN 0.296 nan 8.270 nan 0.000 0.433 127 E N 0.635 120.785 120.200 -0.083 0.000 2.106 127 E HA -0.171 4.182 4.350 0.005 0.000 0.192 127 E C 2.097 178.626 176.600 -0.119 0.000 0.984 127 E CA 1.099 57.434 56.400 -0.109 0.000 0.806 127 E CB -0.220 29.487 29.700 0.012 0.000 0.750 127 E HN 0.482 nan 8.360 nan 0.000 0.458 128 I N 0.884 121.418 120.570 -0.061 0.000 2.226 128 I HA -0.270 3.903 4.170 0.005 0.000 0.245 128 I C 2.477 178.553 176.117 -0.068 0.000 1.100 128 I CA 0.868 62.138 61.300 -0.050 0.000 1.374 128 I CB -0.268 37.709 38.000 -0.037 0.000 1.057 128 I HN 0.040 nan 8.210 nan 0.000 0.413 129 L N 0.427 121.616 121.223 -0.055 0.000 2.083 129 L HA -0.230 4.113 4.340 0.005 0.000 0.209 129 L C 2.547 179.343 176.870 -0.124 0.000 1.083 129 L CA 1.503 56.318 54.840 -0.042 0.000 0.752 129 L CB -0.446 41.628 42.059 0.026 0.000 0.899 129 L HN 0.189 nan 8.230 nan 0.000 0.433 130 K N -0.376 119.865 120.400 -0.266 0.000 2.097 130 K HA -0.107 4.216 4.320 0.005 0.000 0.205 130 K C 2.119 178.549 176.600 -0.284 0.000 1.050 130 K CA 1.211 57.223 56.287 -0.459 0.000 0.938 130 K CB -0.425 31.390 32.500 -1.142 0.000 0.718 130 K HN 0.392 nan 8.250 nan 0.000 0.442 131 G N 1.388 110.090 108.800 -0.163 0.000 2.418 131 G HA2 -0.214 3.749 3.960 0.005 0.000 0.217 131 G HA3 -0.214 3.749 3.960 0.005 0.000 0.217 131 G C 1.480 176.427 174.900 0.078 0.000 1.158 131 G CA 0.496 45.670 45.100 0.123 0.000 0.771 131 G HN 0.083 nan 8.290 nan 0.000 0.545 132 L N 0.355 121.529 121.223 -0.082 0.000 2.046 132 L HA -0.064 4.279 4.340 0.005 0.000 0.208 132 L C 2.547 179.176 176.870 -0.401 0.000 1.077 132 L CA 1.471 56.110 54.840 -0.335 0.000 0.747 132 L CB -0.386 41.475 42.059 -0.330 0.000 0.896 132 L HN 0.219 nan 8.230 nan 0.000 0.432 133 D N -0.608 119.709 120.400 -0.139 0.000 2.117 133 D HA -0.287 4.356 4.640 0.005 0.000 0.197 133 D C 2.079 178.395 176.300 0.027 0.000 0.987 133 D CA 1.306 55.289 54.000 -0.029 0.000 0.829 133 D CB -0.112 40.695 40.800 0.012 0.000 0.961 133 D HN 0.299 nan 8.370 nan 0.000 0.460 134 Y N 0.843 121.144 120.300 0.001 0.000 2.097 134 Y HA -0.175 4.378 4.550 0.005 0.000 0.282 134 Y C 2.061 177.997 175.900 0.061 0.000 1.152 134 Y CA 1.720 59.855 58.100 0.059 0.000 1.136 134 Y CB -0.493 38.037 38.460 0.116 0.000 0.975 134 Y HN 0.027 nan 8.280 nan 0.000 0.498 135 L N -0.692 120.517 121.223 -0.023 0.000 2.042 135 L HA -0.295 4.048 4.340 0.005 0.000 0.210 135 L C 2.462 179.353 176.870 0.036 0.000 1.076 135 L CA 1.969 56.794 54.840 -0.025 0.000 0.749 135 L CB -0.881 41.288 42.059 0.183 0.000 0.893 135 L HN 0.407 nan 8.230 nan 0.000 0.432 136 H N -0.990 118.076 119.070 -0.006 0.000 2.421 136 H HA -0.128 4.431 4.556 0.005 0.000 0.298 136 H C 2.553 177.852 175.328 -0.048 0.000 1.087 136 H CA 1.105 57.152 56.048 -0.002 0.000 1.330 136 H CB 0.110 29.892 29.762 0.033 0.000 1.388 136 H HN 0.424 nan 8.280 nan 0.000 0.526 137 S N 0.706 116.422 115.700 0.027 0.000 2.423 137 S HA -0.099 4.374 4.470 0.005 0.000 0.231 137 S C 1.567 176.108 174.600 -0.100 0.000 1.014 137 S CA 0.826 59.004 58.200 -0.036 0.000 0.965 137 S CB 0.130 63.301 63.200 -0.049 0.000 0.785 137 S HN 0.337 nan 8.310 nan 0.000 0.495 138 E N 1.208 121.294 120.200 -0.189 0.000 2.476 138 E HA 0.167 4.520 4.350 0.005 0.000 0.191 138 E C -0.093 176.462 176.600 -0.075 0.000 1.064 138 E CA -0.020 56.273 56.400 -0.179 0.000 0.866 138 E CB -0.133 29.370 29.700 -0.328 0.000 0.952 138 E HN 0.613 nan 8.360 nan 0.000 0.492 139 K N 0.480 120.864 120.400 -0.026 0.000 3.160 139 K HA -0.190 4.133 4.320 0.005 0.000 0.280 139 K C -0.176 176.437 176.600 0.022 0.000 1.154 139 K CA 0.748 57.034 56.287 -0.001 0.000 0.822 139 K CB -1.069 31.421 32.500 -0.017 0.000 1.239 139 K HN 0.052 nan 8.250 nan 0.000 0.489 140 K N 0.518 120.957 120.400 0.064 0.000 2.156 140 K HA 0.578 4.901 4.320 0.005 0.000 0.254 140 K C -0.090 176.642 176.600 0.219 0.000 0.950 140 K CA -0.694 55.660 56.287 0.112 0.000 0.849 140 K CB 1.378 33.942 32.500 0.106 0.000 1.100 140 K HN 0.043 nan 8.250 nan 0.000 0.434 141 I N 2.254 122.944 120.570 0.199 0.000 2.436 141 I HA 0.110 4.283 4.170 0.005 0.000 0.289 141 I C 1.224 177.496 176.117 0.257 0.000 1.010 141 I CA -0.673 60.778 61.300 0.252 0.000 1.098 141 I CB 1.582 39.690 38.000 0.180 0.000 1.266 141 I HN 0.774 nan 8.210 nan 0.000 0.434 142 H N 7.084 126.279 119.070 0.208 0.000 2.326 142 H HA -0.007 4.553 4.556 0.006 0.000 0.301 142 H C 0.956 176.293 175.328 0.016 0.000 1.081 142 H CA 1.960 58.060 56.048 0.086 0.000 1.334 142 H CB 0.464 30.227 29.762 0.001 0.000 1.385 142 H HN 0.622 nan 8.280 nan 0.000 0.504 143 R N -0.634 120.002 120.500 0.227 0.000 3.922 143 R HA -0.187 4.156 4.340 0.005 0.000 0.447 143 R C -0.449 175.910 176.300 0.099 0.000 1.035 143 R CA 1.209 57.383 56.100 0.122 0.000 1.289 143 R CB -1.631 28.711 30.300 0.071 0.000 1.906 143 R HN 0.332 nan 8.270 nan 0.000 0.540 144 D N 0.250 120.815 120.400 0.275 0.000 2.992 144 D HA 0.204 4.847 4.640 0.005 0.000 0.372 144 D C -0.477 175.795 176.300 -0.047 0.000 1.374 144 D CA -0.292 53.757 54.000 0.082 0.000 0.769 144 D CB 0.340 41.129 40.800 -0.018 0.000 1.215 144 D HN 0.037 nan 8.370 nan 0.000 0.473 145 I N 2.471 122.967 120.570 -0.122 0.000 2.517 145 I HA 0.190 4.363 4.170 0.005 0.000 0.285 145 I C 0.600 176.506 176.117 -0.352 0.000 1.106 145 I CA 0.416 61.521 61.300 -0.324 0.000 1.402 145 I CB -0.020 37.875 38.000 -0.175 0.000 1.399 145 I HN 0.234 nan 8.210 nan 0.000 0.535 146 K N 3.885 123.999 120.400 -0.475 0.000 2.642 146 K HA 0.581 4.904 4.320 0.005 0.000 0.290 146 K C -0.027 176.345 176.600 -0.379 0.000 1.006 146 K CA -0.635 55.239 56.287 -0.687 0.000 0.869 146 K CB 0.814 32.310 32.500 -1.673 0.000 1.499 146 K HN 0.200 nan 8.250 nan 0.000 0.403 147 A N 0.906 123.603 122.820 -0.205 0.000 2.024 147 A HA -0.107 4.216 4.320 0.005 0.000 0.220 147 A C 2.145 179.622 177.584 -0.178 0.000 1.164 147 A CA 2.203 54.159 52.037 -0.135 0.000 0.643 147 A CB -1.026 17.949 19.000 -0.043 0.000 0.806 147 A HN 0.828 nan 8.150 nan 0.000 0.451 148 A N -0.372 122.309 122.820 -0.232 0.000 2.067 148 A HA -0.092 4.231 4.320 0.005 0.000 0.219 148 A C 1.444 178.909 177.584 -0.197 0.000 1.158 148 A CA 1.413 53.328 52.037 -0.204 0.000 0.661 148 A CB -0.311 18.558 19.000 -0.219 0.000 0.801 148 A HN 0.483 nan 8.150 nan 0.000 0.452 149 N N -0.412 118.146 118.700 -0.236 0.000 2.238 149 N HA 0.200 4.943 4.740 0.005 0.000 0.222 149 N C -0.868 174.533 175.510 -0.181 0.000 1.133 149 N CA 0.210 53.141 53.050 -0.199 0.000 0.854 149 N CB 1.003 39.353 38.487 -0.227 0.000 1.041 149 N HN 0.134 nan 8.380 nan 0.000 0.510 150 V N 2.117 121.934 119.914 -0.161 0.000 2.334 150 V HA 0.416 4.539 4.120 0.005 0.000 0.281 150 V C -0.023 176.010 176.094 -0.102 0.000 1.016 150 V CA -0.609 61.620 62.300 -0.119 0.000 0.832 150 V CB 1.732 33.485 31.823 -0.116 0.000 0.999 150 V HN 0.017 nan 8.190 nan 0.000 0.439 151 L N 5.718 126.895 121.223 -0.077 0.000 2.334 151 L HA 0.673 5.016 4.340 0.005 0.000 0.273 151 L C -0.889 175.935 176.870 -0.077 0.000 1.013 151 L CA -0.753 54.033 54.840 -0.089 0.000 0.816 151 L CB 2.017 44.025 42.059 -0.085 0.000 1.278 151 L HN 0.398 nan 8.230 nan 0.000 0.431 152 L N 1.058 122.222 121.223 -0.098 0.000 2.342 152 L HA 0.468 4.811 4.340 0.005 0.000 0.271 152 L C 0.375 177.184 176.870 -0.102 0.000 1.008 152 L CA -0.094 54.700 54.840 -0.077 0.000 0.818 152 L CB 2.119 44.139 42.059 -0.066 0.000 1.296 152 L HN 0.706 nan 8.230 nan 0.000 0.427 153 S N -0.037 115.617 115.700 -0.075 0.000 2.634 153 S HA 0.151 4.625 4.470 0.005 0.000 0.261 153 S C 0.908 175.448 174.600 -0.101 0.000 1.271 153 S CA 0.081 58.223 58.200 -0.096 0.000 0.985 153 S CB 0.569 63.740 63.200 -0.048 0.000 0.968 153 S HN 0.770 nan 8.310 nan 0.000 0.568 154 E N -0.530 119.568 120.200 -0.171 0.000 2.409 154 E HA -0.141 4.212 4.350 0.005 0.000 0.198 154 E C 0.757 177.241 176.600 -0.194 0.000 1.024 154 E CA 1.176 57.453 56.400 -0.205 0.000 0.861 154 E CB -0.586 28.943 29.700 -0.284 0.000 0.788 154 E HN 0.907 nan 8.360 nan 0.000 0.521 155 H N -0.872 118.209 119.070 0.018 0.000 2.542 155 H HA 0.317 4.875 4.556 0.005 0.000 0.283 155 H C 0.733 176.058 175.328 -0.004 0.000 1.059 155 H CA -0.210 55.844 56.048 0.011 0.000 1.162 155 H CB 1.394 31.161 29.762 0.008 0.000 1.539 155 H HN 0.366 nan 8.280 nan 0.000 0.543 156 G N 0.636 109.485 108.800 0.080 0.000 2.176 156 G HA2 -0.236 3.727 3.960 0.005 0.000 0.232 156 G HA3 -0.236 3.727 3.960 0.005 0.000 0.232 156 G C 0.049 174.964 174.900 0.026 0.000 0.986 156 G CA -0.416 44.711 45.100 0.044 0.000 0.643 156 G HN 0.220 nan 8.290 nan 0.000 0.522 157 E N 0.049 120.265 120.200 0.027 0.000 2.383 157 E HA 0.499 4.852 4.350 0.005 0.000 0.264 157 E C 0.195 176.805 176.600 0.017 0.000 1.050 157 E CA -0.160 56.254 56.400 0.024 0.000 0.896 157 E CB 1.873 31.581 29.700 0.013 0.000 0.982 157 E HN 0.259 nan 8.360 nan 0.000 0.424 158 V N 3.040 122.982 119.914 0.047 0.000 2.487 158 V HA 0.364 4.487 4.120 0.005 0.000 0.298 158 V C -0.272 175.872 176.094 0.083 0.000 1.028 158 V CA -0.717 61.608 62.300 0.041 0.000 0.860 158 V CB 1.713 33.560 31.823 0.039 0.000 0.991 158 V HN 0.506 nan 8.190 nan 0.000 0.427 159 K N 3.830 124.259 120.400 0.048 0.000 2.426 159 K HA 0.699 5.022 4.320 0.005 0.000 0.251 159 K C -1.134 175.506 176.600 0.067 0.000 0.941 159 K CA -0.521 55.813 56.287 0.079 0.000 0.808 159 K CB 2.314 34.842 32.500 0.047 0.000 1.265 159 K HN 0.497 nan 8.250 nan 0.000 0.432 160 L N 1.839 123.139 121.223 0.127 0.000 2.395 160 L HA 0.674 5.017 4.340 0.005 0.000 0.269 160 L C 0.050 177.047 176.870 0.213 0.000 1.133 160 L CA -0.420 54.481 54.840 0.101 0.000 0.812 160 L CB 1.147 43.304 42.059 0.165 0.000 1.125 160 L HN 0.752 nan 8.230 nan 0.000 0.452 161 A N 1.360 124.221 122.820 0.068 0.000 2.532 161 A HA 0.592 4.915 4.320 0.005 0.000 0.290 161 A C -0.863 176.656 177.584 -0.108 0.000 1.143 161 A CA -0.369 51.731 52.037 0.105 0.000 0.728 161 A CB 1.446 20.473 19.000 0.045 0.000 1.317 161 A HN 0.737 nan 8.150 nan 0.000 0.414 162 D N -1.340 119.033 120.400 -0.046 0.000 3.515 162 D HA -0.140 4.503 4.640 0.005 0.000 0.247 162 D C -0.789 175.261 176.300 -0.416 0.000 1.084 162 D CA 0.667 54.601 54.000 -0.111 0.000 1.030 162 D CB -1.380 39.362 40.800 -0.096 0.000 0.946 162 D HN 0.446 nan 8.370 nan 0.000 0.420 163 F N 0.179 120.087 119.950 -0.071 0.000 2.660 163 F HA 0.345 4.876 4.527 0.007 0.000 0.297 163 F C 2.303 178.048 175.800 -0.093 0.000 1.132 163 F CA 0.198 58.093 58.000 -0.175 0.000 1.372 163 F CB 0.557 39.483 39.000 -0.123 0.000 1.003 163 F HN 0.363 nan 8.300 nan 0.000 0.524 164 G N 0.257 109.103 108.800 0.077 0.000 2.448 164 G HA2 -0.169 3.794 3.960 0.005 0.000 0.219 164 G HA3 -0.169 3.794 3.960 0.005 0.000 0.219 164 G C 1.296 176.269 174.900 0.122 0.000 1.127 164 G CA 1.465 46.690 45.100 0.209 0.000 0.766 164 G HN 0.361 nan 8.290 nan 0.000 0.552 165 V N -3.107 116.809 119.914 0.003 0.000 3.176 165 V HA 0.773 4.896 4.120 0.005 0.000 0.332 165 V C 0.885 176.965 176.094 -0.024 0.000 1.414 165 V CA -0.544 61.755 62.300 -0.002 0.000 1.133 165 V CB -0.325 31.484 31.823 -0.024 0.000 1.088 165 V HN 0.369 nan 8.190 nan 0.000 0.473 166 A N 0.691 123.488 122.820 -0.039 0.000 2.466 166 A HA 0.684 5.007 4.320 0.005 0.000 0.238 166 A C 0.711 178.325 177.584 0.050 0.000 1.074 166 A CA 0.664 52.705 52.037 0.007 0.000 0.774 166 A CB 0.054 19.120 19.000 0.110 0.000 1.015 166 A HN 1.106 nan 8.150 nan 0.000 0.498 167 G N -0.396 108.449 108.800 0.075 0.000 2.448 167 G HA2 0.532 4.495 3.960 0.005 0.000 0.324 167 G HA3 0.532 4.495 3.960 0.005 0.000 0.324 167 G C -0.882 174.045 174.900 0.044 0.000 1.203 167 G CA -0.421 44.712 45.100 0.055 0.000 0.954 167 G HN 0.836 nan 8.290 nan 0.000 0.480 168 Q N 0.950 120.757 119.800 0.012 0.000 2.325 168 Q HA 0.575 4.918 4.340 0.005 0.000 0.270 168 Q C -0.886 175.103 176.000 -0.019 0.000 1.020 168 Q CA -0.505 55.299 55.803 0.001 0.000 0.785 168 Q CB 1.419 30.152 28.738 -0.008 0.000 1.259 168 Q HN 0.462 nan 8.270 nan 0.000 0.452 169 L N 2.662 123.873 121.223 -0.020 0.000 2.379 169 L HA 0.754 5.097 4.340 0.005 0.000 0.269 169 L C 0.363 177.216 176.870 -0.029 0.000 1.084 169 L CA -0.565 54.254 54.840 -0.034 0.000 0.802 169 L CB 1.558 43.595 42.059 -0.037 0.000 1.175 169 L HN 0.884 nan 8.230 nan 0.000 0.448 170 T N -4.080 110.455 114.554 -0.032 0.000 2.812 170 T HA 0.249 4.602 4.350 0.005 0.000 0.294 170 T C 0.243 174.928 174.700 -0.026 0.000 1.159 170 T CA -0.766 61.318 62.100 -0.026 0.000 1.008 170 T CB 1.548 70.401 68.868 -0.025 0.000 1.289 170 T HN 0.444 nan 8.240 nan 0.000 0.514 171 D N 1.184 121.571 120.400 -0.021 0.000 2.182 171 D HA -0.072 4.571 4.640 0.005 0.000 0.201 171 D C 2.148 178.435 176.300 -0.022 0.000 0.986 171 D CA 2.242 56.230 54.000 -0.019 0.000 0.847 171 D CB -0.442 40.349 40.800 -0.015 0.000 0.942 171 D HN 0.850 nan 8.370 nan 0.000 0.467 172 T N -2.864 111.676 114.554 -0.023 0.000 3.081 172 T HA 0.052 4.405 4.350 0.005 0.000 0.250 172 T C 0.856 175.537 174.700 -0.031 0.000 1.100 172 T CA -0.093 61.992 62.100 -0.024 0.000 1.038 172 T CB 0.390 69.245 68.868 -0.022 0.000 0.962 172 T HN -0.040 nan 8.240 nan 0.000 0.516 173 Q N 1.103 120.881 119.800 -0.037 0.000 2.695 173 Q HA 0.442 4.785 4.340 0.005 0.000 0.246 173 Q C 0.527 176.494 176.000 -0.055 0.000 0.961 173 Q CA -0.394 55.380 55.803 -0.049 0.000 0.708 173 Q CB 1.018 29.725 28.738 -0.051 0.000 1.282 173 Q HN 0.656 nan 8.270 nan 0.000 0.482 174 I N -1.060 119.477 120.570 -0.056 0.000 3.578 174 I HA 0.266 4.439 4.170 0.005 0.000 0.295 174 I C -0.135 175.936 176.117 -0.077 0.000 1.280 174 I CA 0.126 61.393 61.300 -0.056 0.000 1.347 174 I CB 0.153 38.127 38.000 -0.043 0.000 1.051 174 I HN 0.055 nan 8.210 nan 0.000 0.460 175 K N 1.628 121.964 120.400 -0.107 0.000 2.512 175 K HA 0.584 4.907 4.320 0.005 0.000 0.263 175 K C -0.839 175.610 176.600 -0.251 0.000 0.966 175 K CA -0.686 55.498 56.287 -0.171 0.000 0.851 175 K CB 2.523 34.930 32.500 -0.154 0.000 1.395 175 K HN -0.061 nan 8.250 nan 0.000 0.440 176 R N 1.042 121.258 120.500 -0.472 0.000 2.856 176 R HA 0.541 4.885 4.340 0.005 0.000 0.258 176 R C -0.226 175.596 176.300 -0.796 0.000 1.066 176 R CA -0.894 54.867 56.100 -0.564 0.000 1.045 176 R CB 0.673 30.617 30.300 -0.595 0.000 1.178 176 R HN 0.691 nan 8.270 nan 0.000 0.499 180 V N 2.590 122.359 119.914 -0.241 0.000 3.188 180 V HA 1.110 5.233 4.120 0.005 0.000 0.305 180 V C -0.123 175.792 176.094 -0.297 0.000 1.232 180 V CA -0.406 61.730 62.300 -0.273 0.000 1.043 180 V CB 1.004 32.785 31.823 -0.071 0.000 1.068 180 V HN 1.927 nan 8.190 nan 0.000 0.439 181 G N 0.927 109.574 108.800 -0.255 0.000 2.298 181 G HA2 0.362 4.325 3.960 0.005 0.000 0.309 181 G HA3 0.362 4.325 3.960 0.005 0.000 0.309 181 G C -0.627 174.159 174.900 -0.189 0.000 1.279 181 G CA -0.161 44.831 45.100 -0.180 0.000 1.042 181 G HN 1.389 nan 8.290 nan 0.000 0.480 182 T N 2.664 117.169 114.554 -0.082 0.000 2.786 182 T HA 0.583 4.936 4.350 0.005 0.000 0.283 182 T C -1.429 173.311 174.700 0.066 0.000 0.992 182 T CA -0.692 61.396 62.100 -0.019 0.000 0.954 182 T CB 2.281 71.158 68.868 0.016 0.000 0.934 182 T HN 0.278 nan 8.240 nan 0.000 0.440 183 P HA -0.175 nan 4.420 nan 0.000 0.219 183 P C 1.166 178.435 177.300 -0.052 0.000 1.161 183 P CA 1.579 64.578 63.100 -0.169 0.000 0.909 183 P CB -0.082 31.408 31.700 -0.350 0.000 0.793 184 F N -3.075 116.931 119.950 0.092 0.000 2.333 184 F HA -0.118 4.418 4.527 0.014 0.000 0.300 184 F C 2.125 177.833 175.800 -0.153 0.000 1.083 184 F CA 0.383 58.289 58.000 -0.157 0.000 1.395 184 F CB -0.640 37.993 39.000 -0.612 0.000 1.056 184 F HN 0.058 nan 8.300 nan 0.000 0.529 185 W N -0.521 120.898 121.300 0.199 0.000 3.220 185 W HA 0.260 4.922 4.660 0.003 0.000 0.328 185 W C 0.361 177.009 176.519 0.214 0.000 1.205 185 W CA -0.236 57.224 57.345 0.190 0.000 1.773 185 W CB -0.177 29.343 29.460 0.100 0.000 1.086 185 W HN -0.091 nan 8.180 nan 0.000 0.622 186 M N 0.786 120.562 119.600 0.293 0.000 2.238 186 M HA 0.285 4.768 4.480 0.005 0.000 0.347 186 M C 0.728 176.961 176.300 -0.112 0.000 1.173 186 M CA -0.009 55.338 55.300 0.079 0.000 1.147 186 M CB 0.828 33.408 32.600 -0.034 0.000 1.547 186 M HN -0.243 nan 8.290 nan 0.000 0.455 187 A N 5.198 127.813 122.820 -0.341 0.000 2.386 187 A HA 0.324 4.647 4.320 0.005 0.000 0.248 187 A C -1.539 175.609 177.584 -0.728 0.000 1.082 187 A CA -1.274 50.193 52.037 -0.950 0.000 0.789 187 A CB -0.372 18.302 19.000 -0.542 0.000 1.025 187 A HN 0.663 nan 8.150 nan 0.000 0.490 188 P HA -0.198 nan 4.420 nan 0.000 0.217 188 P C 1.013 178.138 177.300 -0.292 0.000 1.150 188 P CA 1.587 64.394 63.100 -0.487 0.000 0.832 188 P CB 0.047 31.456 31.700 -0.486 0.000 0.787 189 E N 0.292 120.318 120.200 -0.290 0.000 2.274 189 E HA -0.054 4.299 4.350 0.005 0.000 0.194 189 E C 1.808 178.338 176.600 -0.116 0.000 0.996 189 E CA 0.829 57.144 56.400 -0.141 0.000 0.840 189 E CB -1.194 28.458 29.700 -0.080 0.000 0.772 189 E HN 0.109 nan 8.360 nan 0.000 0.491 190 V N 1.490 121.236 119.914 -0.279 0.000 2.488 190 V HA -0.129 3.994 4.120 0.005 0.000 0.246 190 V C 2.503 178.621 176.094 0.040 0.000 1.046 190 V CA 1.031 63.154 62.300 -0.295 0.000 1.053 190 V CB -0.374 31.132 31.823 -0.528 0.000 0.679 190 V HN 0.164 nan 8.190 nan 0.000 0.458 191 I N -0.127 120.458 120.570 0.025 0.000 2.286 191 I HA -0.225 3.948 4.170 0.005 0.000 0.248 191 I C 2.259 178.390 176.117 0.023 0.000 1.115 191 I CA 1.558 62.950 61.300 0.154 0.000 1.392 191 I CB -0.276 37.755 38.000 0.053 0.000 1.065 191 I HN 0.243 nan 8.210 nan 0.000 0.418 192 K N 0.597 120.990 120.400 -0.012 0.000 2.486 192 K HA 0.002 4.325 4.320 0.005 0.000 0.194 192 K C 0.180 176.784 176.600 0.007 0.000 1.033 192 K CA 0.173 56.444 56.287 -0.026 0.000 1.004 192 K CB 0.073 32.554 32.500 -0.032 0.000 0.798 192 K HN 0.287 nan 8.250 nan 0.000 0.495 193 Q N 0.467 120.312 119.800 0.075 0.000 2.475 193 Q HA -0.173 4.170 4.340 0.005 0.000 0.280 193 Q C -0.663 175.406 176.000 0.115 0.000 1.234 193 Q CA 0.110 55.996 55.803 0.138 0.000 0.873 193 Q CB -1.751 27.031 28.738 0.073 0.000 1.256 193 Q HN 0.186 nan 8.270 nan 0.000 0.475 194 S N -0.239 115.535 115.700 0.123 0.000 2.641 194 S HA 0.551 5.024 4.470 0.005 0.000 0.261 194 S C 0.410 175.080 174.600 0.117 0.000 1.257 194 S CA -0.246 58.004 58.200 0.083 0.000 0.983 194 S CB 0.978 64.212 63.200 0.056 0.000 0.990 194 S HN 0.477 nan 8.310 nan 0.000 0.572 195 A N 1.220 124.059 122.820 0.032 0.000 2.404 195 A HA 0.554 4.877 4.320 0.005 0.000 0.273 195 A C -0.529 177.067 177.584 0.019 0.000 1.144 195 A CA -0.274 51.734 52.037 -0.049 0.000 0.806 195 A CB -0.714 18.252 19.000 -0.056 0.000 1.080 195 A HN 0.718 nan 8.150 nan 0.000 0.509 196 Y N 0.727 121.009 120.300 -0.030 0.000 2.634 196 Y HA 0.825 5.379 4.550 0.007 0.000 0.340 196 Y C -0.380 175.497 175.900 -0.038 0.000 1.058 196 Y CA -1.158 56.920 58.100 -0.037 0.000 1.081 196 Y CB 1.230 39.669 38.460 -0.035 0.000 1.295 196 Y HN 0.630 nan 8.280 nan 0.000 0.487 197 D N -1.178 119.350 120.400 0.213 0.000 3.402 197 D HA 0.188 4.831 4.640 0.005 0.000 0.287 197 D C 0.836 177.180 176.300 0.075 0.000 1.365 197 D CA 0.119 54.169 54.000 0.083 0.000 1.012 197 D CB -0.087 40.703 40.800 -0.016 0.000 1.325 197 D HN 0.537 nan 8.370 nan 0.000 0.627 198 S N -1.050 114.584 115.700 -0.109 0.000 2.469 198 S HA -0.127 4.346 4.470 0.005 0.000 0.238 198 S C 1.396 175.877 174.600 -0.198 0.000 0.998 198 S CA 0.499 58.480 58.200 -0.365 0.000 0.957 198 S CB -0.458 62.191 63.200 -0.918 0.000 0.764 198 S HN 0.326 nan 8.310 nan 0.000 0.514 199 K N 1.755 122.122 120.400 -0.055 0.000 2.280 199 K HA 0.175 4.498 4.320 0.005 0.000 0.202 199 K C 2.256 178.906 176.600 0.082 0.000 1.047 199 K CA 1.044 57.348 56.287 0.029 0.000 0.942 199 K CB -0.965 31.558 32.500 0.038 0.000 0.739 199 K HN 0.560 nan 8.250 nan 0.000 0.457 200 A N 1.693 124.550 122.820 0.062 0.000 1.933 200 A HA -0.171 4.153 4.320 0.005 0.000 0.218 200 A C 1.684 179.343 177.584 0.126 0.000 1.175 200 A CA 1.648 53.701 52.037 0.026 0.000 0.628 200 A CB -0.236 18.665 19.000 -0.166 0.000 0.814 200 A HN 0.159 nan 8.150 nan 0.000 0.444 201 D N -0.035 120.456 120.400 0.152 0.000 2.219 201 D HA -0.093 4.550 4.640 0.005 0.000 0.205 201 D C 1.784 178.213 176.300 0.214 0.000 0.970 201 D CA 0.716 54.848 54.000 0.219 0.000 0.851 201 D CB -0.149 40.871 40.800 0.365 0.000 0.943 201 D HN 0.342 nan 8.370 nan 0.000 0.488 202 I N 0.261 120.952 120.570 0.203 0.000 2.315 202 I HA -0.196 3.977 4.170 0.005 0.000 0.248 202 I C 2.336 178.534 176.117 0.135 0.000 1.117 202 I CA 0.621 62.008 61.300 0.145 0.000 1.404 202 I CB -1.121 36.945 38.000 0.111 0.000 1.071 202 I HN 0.271 nan 8.210 nan 0.000 0.419 203 W N 2.296 123.607 121.300 0.018 0.000 2.355 203 W HA -0.191 4.473 4.660 0.007 0.000 0.309 203 W C 2.466 179.011 176.519 0.043 0.000 1.206 203 W CA 1.711 59.063 57.345 0.011 0.000 1.284 203 W CB -0.475 28.985 29.460 0.001 0.000 1.145 203 W HN 0.081 nan 8.180 nan 0.000 0.502 204 S N 1.527 117.451 115.700 0.374 0.000 2.400 204 S HA -0.245 4.228 4.470 0.005 0.000 0.232 204 S C 1.745 176.451 174.600 0.177 0.000 1.025 204 S CA 1.580 59.969 58.200 0.314 0.000 0.993 204 S CB -0.810 62.552 63.200 0.271 0.000 0.808 204 S HN 0.300 nan 8.310 nan 0.000 0.478 205 L N 2.124 123.412 121.223 0.108 0.000 2.046 205 L HA 0.026 4.369 4.340 0.005 0.000 0.208 205 L C 2.255 179.151 176.870 0.043 0.000 1.077 205 L CA 1.958 56.847 54.840 0.081 0.000 0.747 205 L CB -1.247 40.865 42.059 0.089 0.000 0.896 205 L HN 0.287 nan 8.230 nan 0.000 0.432 206 G N 0.046 108.800 108.800 -0.078 0.000 2.440 206 G HA2 -0.224 3.739 3.960 0.005 0.000 0.218 206 G HA3 -0.224 3.739 3.960 0.005 0.000 0.218 206 G C 1.511 176.283 174.900 -0.215 0.000 1.154 206 G CA 1.014 46.001 45.100 -0.188 0.000 0.767 206 G HN 0.389 nan 8.290 nan 0.000 0.552 207 I N 1.457 121.889 120.570 -0.231 0.000 2.315 207 I HA -0.110 4.064 4.170 0.005 0.000 0.248 207 I C 2.836 178.932 176.117 -0.033 0.000 1.117 207 I CA 1.446 62.630 61.300 -0.192 0.000 1.404 207 I CB -1.572 36.332 38.000 -0.160 0.000 1.071 207 I HN 0.108 nan 8.210 nan 0.000 0.419 208 T N 1.455 116.097 114.554 0.147 0.000 2.833 208 T HA -0.091 4.262 4.350 0.005 0.000 0.269 208 T C 2.073 176.790 174.700 0.028 0.000 1.054 208 T CA 1.393 63.600 62.100 0.178 0.000 1.135 208 T CB -0.217 68.735 68.868 0.140 0.000 0.869 208 T HN 0.459 nan 8.240 nan 0.000 0.466 209 A N 1.129 123.937 122.820 -0.019 0.000 1.933 209 A HA 0.012 4.335 4.320 0.005 0.000 0.218 209 A C 2.259 179.733 177.584 -0.185 0.000 1.175 209 A CA 1.073 53.051 52.037 -0.099 0.000 0.628 209 A CB -0.689 18.280 19.000 -0.052 0.000 0.814 209 A HN 0.524 nan 8.150 nan 0.000 0.444 210 I N -0.653 119.799 120.570 -0.198 0.000 2.315 210 I HA -0.235 3.938 4.170 0.005 0.000 0.248 210 I C 2.544 178.538 176.117 -0.206 0.000 1.117 210 I CA 1.652 62.797 61.300 -0.259 0.000 1.404 210 I CB -0.288 37.547 38.000 -0.275 0.000 1.071 210 I HN 0.543 nan 8.210 nan 0.000 0.419 211 E N 1.445 121.570 120.200 -0.125 0.000 2.077 211 E HA -0.223 4.130 4.350 0.005 0.000 0.193 211 E C 2.314 178.879 176.600 -0.058 0.000 0.989 211 E CA 1.178 57.544 56.400 -0.056 0.000 0.800 211 E CB -0.005 29.766 29.700 0.118 0.000 0.746 211 E HN 0.476 nan 8.360 nan 0.000 0.452 212 L N 0.037 121.219 121.223 -0.069 0.000 2.217 212 L HA -0.065 4.278 4.340 0.005 0.000 0.211 212 L C 2.481 179.295 176.870 -0.095 0.000 1.107 212 L CA 0.828 55.625 54.840 -0.071 0.000 0.783 212 L CB -0.208 41.809 42.059 -0.068 0.000 0.919 212 L HN 0.200 nan 8.230 nan 0.000 0.442 213 A N -0.594 122.121 122.820 -0.175 0.000 1.943 213 A HA -0.007 4.316 4.320 0.005 0.000 0.213 213 A C 2.269 179.785 177.584 -0.113 0.000 1.181 213 A CA 0.673 52.572 52.037 -0.230 0.000 0.653 213 A CB -0.019 18.606 19.000 -0.625 0.000 0.833 213 A HN 0.192 nan 8.150 nan 0.000 0.451 214 R N -2.072 118.349 120.500 -0.132 0.000 2.279 214 R HA 0.221 4.564 4.340 0.005 0.000 0.195 214 R C 1.359 177.625 176.300 -0.056 0.000 0.905 214 R CA 0.963 57.026 56.100 -0.063 0.000 1.044 214 R CB 0.277 30.510 30.300 -0.111 0.000 1.056 214 R HN 0.748 nan 8.270 nan 0.000 0.535 215 G N 0.734 109.494 108.800 -0.067 0.000 2.232 215 G HA2 -0.180 3.783 3.960 0.005 0.000 0.226 215 G HA3 -0.180 3.783 3.960 0.005 0.000 0.226 215 G C -0.031 174.837 174.900 -0.053 0.000 0.996 215 G CA -0.110 44.957 45.100 -0.055 0.000 0.626 215 G HN 0.254 nan 8.290 nan 0.000 0.509 216 E N 0.224 120.368 120.200 -0.093 0.000 2.392 216 E HA 0.405 4.758 4.350 0.005 0.000 0.279 216 E C -2.932 173.520 176.600 -0.246 0.000 0.964 216 E CA -1.316 55.002 56.400 -0.137 0.000 0.777 216 E CB 3.011 32.604 29.700 -0.178 0.000 1.249 216 E HN 0.179 nan 8.360 nan 0.000 0.449 217 P HA 0.317 nan 4.420 nan 0.000 0.276 217 P C -2.598 174.374 177.300 -0.547 0.000 1.252 217 P CA -1.583 61.175 63.100 -0.570 0.000 0.802 217 P CB -0.287 30.759 31.700 -1.090 0.000 1.035 218 P HA -0.021 nan 4.420 nan 0.000 0.267 218 P C 0.025 176.996 177.300 -0.549 0.000 1.200 218 P CA 0.806 63.572 63.100 -0.556 0.000 0.772 218 P CB -0.328 31.002 31.700 -0.615 0.000 0.855 219 H N -0.419 118.467 119.070 -0.307 0.000 2.958 219 H HA -0.153 4.407 4.556 0.007 0.000 0.274 219 H C 1.251 176.228 175.328 -0.585 0.000 1.184 219 H CA 1.080 56.955 56.048 -0.289 0.000 1.143 219 H CB -2.164 27.531 29.762 -0.111 0.000 1.297 219 H HN 0.551 nan 8.280 nan 0.000 0.356 220 S N -0.226 115.055 115.700 -0.698 0.000 2.442 220 S HA -0.101 4.372 4.470 0.005 0.000 0.236 220 S C 1.558 175.877 174.600 -0.468 0.000 1.007 220 S CA 1.102 58.680 58.200 -1.035 0.000 0.965 220 S CB 0.274 63.067 63.200 -0.679 0.000 0.773 220 S HN 0.341 nan 8.310 nan 0.000 0.504 221 E N 0.789 120.856 120.200 -0.222 0.000 2.478 221 E HA 0.284 4.637 4.350 0.005 0.000 0.194 221 E C 0.406 177.024 176.600 0.030 0.000 1.045 221 E CA 0.000 56.363 56.400 -0.062 0.000 0.868 221 E CB -0.004 29.669 29.700 -0.046 0.000 0.885 221 E HN 0.608 nan 8.360 nan 0.000 0.505 222 L N 0.947 122.207 121.223 0.062 0.000 2.421 222 L HA 0.189 4.532 4.340 0.005 0.000 0.263 222 L C 1.020 178.038 176.870 0.246 0.000 1.122 222 L CA -0.605 54.320 54.840 0.142 0.000 0.804 222 L CB 0.625 42.745 42.059 0.102 0.000 1.150 222 L HN 0.091 nan 8.230 nan 0.000 0.457 223 H N 3.968 123.104 119.070 0.110 0.000 2.848 223 H HA 0.047 4.606 4.556 0.005 0.000 0.341 223 H C -1.757 173.608 175.328 0.061 0.000 1.060 223 H CA -1.215 54.890 56.048 0.095 0.000 1.444 223 H CB 1.676 31.473 29.762 0.058 0.000 1.446 223 H HN 0.336 nan 8.280 nan 0.000 0.583 224 P HA -0.219 nan 4.420 nan 0.000 0.217 224 P C 1.747 178.970 177.300 -0.127 0.000 1.148 224 P CA 1.245 64.124 63.100 -0.370 0.000 0.828 224 P CB 0.074 31.459 31.700 -0.525 0.000 0.783 225 M N -0.759 118.914 119.600 0.123 0.000 2.229 225 M HA -0.148 4.336 4.480 0.005 0.000 0.264 225 M C 2.177 178.547 176.300 0.118 0.000 1.063 225 M CA 1.750 57.170 55.300 0.200 0.000 1.114 225 M CB -0.207 32.585 32.600 0.319 0.000 1.387 225 M HN -0.270 nan 8.290 nan 0.000 0.420 226 K N -0.191 120.263 120.400 0.090 0.000 2.097 226 K HA -0.108 4.215 4.320 0.005 0.000 0.205 226 K C 1.633 177.894 176.600 -0.566 0.000 1.050 226 K CA 1.581 57.760 56.287 -0.181 0.000 0.938 226 K CB -0.369 32.083 32.500 -0.080 0.000 0.718 226 K HN 0.432 nan 8.250 nan 0.000 0.442 227 V N -0.756 118.981 119.914 -0.295 0.000 2.809 227 V HA -0.060 4.063 4.120 0.005 0.000 0.256 227 V C 1.651 177.590 176.094 -0.258 0.000 1.080 227 V CA 1.255 63.355 62.300 -0.333 0.000 1.102 227 V CB -0.543 31.230 31.823 -0.084 0.000 0.705 227 V HN 0.223 nan 8.190 nan 0.000 0.475 228 L N -0.189 120.946 121.223 -0.147 0.000 2.275 228 L HA -0.021 4.322 4.340 0.005 0.000 0.215 228 L C 2.420 179.291 176.870 0.000 0.000 1.119 228 L CA 1.983 56.807 54.840 -0.027 0.000 0.790 228 L CB -0.539 41.553 42.059 0.056 0.000 0.919 228 L HN 0.652 nan 8.230 nan 0.000 0.443 229 F N -2.477 117.457 119.950 -0.028 0.000 2.622 229 F HA 0.180 4.711 4.527 0.007 0.000 0.288 229 F C 1.830 177.605 175.800 -0.042 0.000 1.120 229 F CA 0.063 58.042 58.000 -0.035 0.000 1.423 229 F CB -0.718 38.264 39.000 -0.031 0.000 1.127 229 F HN -0.213 nan 8.300 nan 0.000 0.588 230 L N 0.590 121.447 121.223 -0.610 0.000 2.093 230 L HA -0.119 4.224 4.340 0.005 0.000 0.208 230 L C 2.464 179.260 176.870 -0.124 0.000 1.085 230 L CA 1.329 55.941 54.840 -0.379 0.000 0.755 230 L CB -0.575 41.076 42.059 -0.680 0.000 0.904 230 L HN 0.186 nan 8.230 nan 0.000 0.435 231 I N -0.303 120.203 120.570 -0.106 0.000 2.252 231 I HA -0.181 3.992 4.170 0.005 0.000 0.245 231 I C -0.380 175.738 176.117 0.001 0.000 1.102 231 I CA 1.292 62.606 61.300 0.023 0.000 1.385 231 I CB -1.082 36.932 38.000 0.023 0.000 1.064 231 I HN 0.195 nan 8.210 nan 0.000 0.414 232 P HA -0.132 nan 4.420 nan 0.000 0.220 232 P C 1.475 178.789 177.300 0.023 0.000 1.152 232 P CA 1.249 64.332 63.100 -0.028 0.000 0.812 232 P CB 0.054 31.743 31.700 -0.019 0.000 0.792 233 K N -0.739 119.699 120.400 0.064 0.000 2.021 233 K HA -0.015 4.308 4.320 0.005 0.000 0.205 233 K C 0.537 177.189 176.600 0.087 0.000 1.047 233 K CA 0.748 57.087 56.287 0.086 0.000 0.943 233 K CB -0.208 32.377 32.500 0.142 0.000 0.725 233 K HN 0.033 nan 8.250 nan 0.000 0.439 234 N N 1.733 120.492 118.700 0.100 0.000 2.371 234 N HA -0.009 4.734 4.740 0.005 0.000 0.243 234 N C -0.371 175.213 175.510 0.123 0.000 1.287 234 N CA -0.071 53.047 53.050 0.112 0.000 0.911 234 N CB 0.150 38.720 38.487 0.138 0.000 1.142 234 N HN 0.152 nan 8.380 nan 0.000 0.451 235 N N 0.959 119.725 118.700 0.109 0.000 2.381 235 N HA 0.122 4.865 4.740 0.005 0.000 0.241 235 N C -2.250 173.349 175.510 0.149 0.000 1.279 235 N CA -0.372 52.745 53.050 0.111 0.000 0.896 235 N CB -0.141 38.391 38.487 0.076 0.000 1.118 235 N HN 0.319 nan 8.380 nan 0.000 0.438 236 P HA 0.233 nan 4.420 nan 0.000 0.272 236 P C -2.312 175.005 177.300 0.029 0.000 1.223 236 P CA -0.719 62.498 63.100 0.196 0.000 0.784 236 P CB -0.333 31.455 31.700 0.147 0.000 0.923 237 P HA 0.176 nan 4.420 nan 0.000 0.272 237 P C -0.308 176.891 177.300 -0.169 0.000 1.230 237 P CA 0.087 63.101 63.100 -0.144 0.000 0.788 237 P CB 0.292 31.849 31.700 -0.238 0.000 0.949 238 T N -1.121 113.344 114.554 -0.148 0.000 2.916 238 T HA 0.549 4.902 4.350 0.005 0.000 0.292 238 T C -0.702 173.903 174.700 -0.158 0.000 1.064 238 T CA -0.969 61.047 62.100 -0.140 0.000 1.011 238 T CB 0.818 69.633 68.868 -0.087 0.000 1.152 238 T HN 0.189 nan 8.240 nan 0.000 0.510 239 L N 1.516 122.642 121.223 -0.161 0.000 2.283 239 L HA 0.476 4.819 4.340 0.005 0.000 0.287 239 L C -0.218 176.606 176.870 -0.076 0.000 1.073 239 L CA 0.060 54.785 54.840 -0.190 0.000 0.822 239 L CB -0.174 41.710 42.059 -0.291 0.000 1.186 239 L HN 0.718 nan 8.230 nan 0.000 0.436 240 E N 3.795 123.974 120.200 -0.035 0.000 2.214 240 E HA 0.798 5.151 4.350 0.005 0.000 0.274 240 E C -0.012 176.691 176.600 0.173 0.000 0.977 240 E CA -0.344 56.081 56.400 0.042 0.000 0.827 240 E CB 1.539 31.236 29.700 -0.004 0.000 1.130 240 E HN 0.927 nan 8.360 nan 0.000 0.394 241 G N 2.081 110.964 108.800 0.139 0.000 2.353 241 G HA2 -0.185 3.778 3.960 0.005 0.000 0.615 241 G HA3 -0.185 3.778 3.960 0.005 0.000 0.615 241 G C -1.081 173.771 174.900 -0.081 0.000 1.280 241 G CA -1.049 44.087 45.100 0.060 0.000 1.000 241 G HN 0.467 nan 8.290 nan 0.000 0.516 242 N N 0.501 118.980 118.700 -0.368 0.000 2.807 242 N HA 0.548 5.291 4.740 0.005 0.000 0.259 242 N C -1.039 174.122 175.510 -0.582 0.000 1.149 242 N CA -0.006 52.839 53.050 -0.342 0.000 1.042 242 N CB -0.533 37.797 38.487 -0.261 0.000 1.367 242 N HN 0.456 nan 8.380 nan 0.000 0.516 243 Y N -0.351 119.925 120.300 -0.040 0.000 2.536 243 Y HA 0.336 4.884 4.550 -0.003 0.000 0.347 243 Y C 0.839 176.723 175.900 -0.027 0.000 1.000 243 Y CA -1.193 56.880 58.100 -0.045 0.000 1.051 243 Y CB 1.293 39.700 38.460 -0.090 0.000 1.259 243 Y HN 0.275 nan 8.280 nan 0.000 0.468 244 S N 1.186 116.978 115.700 0.154 0.000 2.566 244 S HA 0.009 4.482 4.470 0.005 0.000 0.280 244 S C 1.193 175.854 174.600 0.102 0.000 1.343 244 S CA -0.347 57.925 58.200 0.120 0.000 1.036 244 S CB 1.042 64.344 63.200 0.170 0.000 0.866 244 S HN 0.917 nan 8.310 nan 0.000 0.526 245 K N 2.091 122.545 120.400 0.090 0.000 2.063 245 K HA -0.057 4.266 4.320 0.005 0.000 0.208 245 K C -1.009 175.659 176.600 0.114 0.000 1.048 245 K CA 1.508 57.843 56.287 0.080 0.000 0.928 245 K CB -1.262 31.277 32.500 0.066 0.000 0.713 245 K HN 0.501 nan 8.250 nan 0.000 0.442 246 P HA -0.152 nan 4.420 nan 0.000 0.217 246 P C 1.242 178.679 177.300 0.227 0.000 1.150 246 P CA 0.803 64.090 63.100 0.312 0.000 0.832 246 P CB 0.028 31.961 31.700 0.389 0.000 0.787 247 L N 0.202 121.394 121.223 -0.051 0.000 2.046 247 L HA -0.125 4.218 4.340 0.005 0.000 0.208 247 L C 1.923 178.608 176.870 -0.307 0.000 1.077 247 L CA 2.016 56.450 54.840 -0.677 0.000 0.747 247 L CB -1.144 40.404 42.059 -0.853 0.000 0.896 247 L HN -0.190 nan 8.230 nan 0.000 0.432 248 K N -0.463 119.862 120.400 -0.126 0.000 2.097 248 K HA -0.166 4.157 4.320 0.005 0.000 0.206 248 K C 1.935 178.507 176.600 -0.046 0.000 1.049 248 K CA 1.766 58.001 56.287 -0.087 0.000 0.933 248 K CB -0.139 32.348 32.500 -0.022 0.000 0.717 248 K HN 0.505 nan 8.250 nan 0.000 0.442 249 E N -0.055 120.166 120.200 0.035 0.000 2.152 249 E HA -0.156 4.197 4.350 0.005 0.000 0.192 249 E C 1.768 178.389 176.600 0.035 0.000 0.983 249 E CA 0.622 57.073 56.400 0.085 0.000 0.818 249 E CB -0.102 29.715 29.700 0.194 0.000 0.758 249 E HN 0.223 nan 8.360 nan 0.000 0.467 250 F N 1.503 121.303 119.950 -0.250 0.000 2.102 250 F HA -0.237 4.293 4.527 0.006 0.000 0.298 250 F C 2.134 177.731 175.800 -0.338 0.000 1.105 250 F CA 1.154 58.815 58.000 -0.564 0.000 1.239 250 F CB -0.253 38.370 39.000 -0.628 0.000 0.991 250 F HN -0.221 nan 8.300 nan 0.000 0.474 251 V N 0.580 120.463 119.914 -0.051 0.000 2.295 251 V HA -0.326 3.797 4.120 0.005 0.000 0.246 251 V C 2.419 178.381 176.094 -0.219 0.000 1.049 251 V CA 2.324 64.538 62.300 -0.144 0.000 1.024 251 V CB -0.781 30.938 31.823 -0.174 0.000 0.648 251 V HN 0.470 nan 8.190 nan 0.000 0.447 252 E N 0.193 120.297 120.200 -0.161 0.000 2.077 252 E HA -0.238 4.115 4.350 0.005 0.000 0.193 252 E C 2.217 178.739 176.600 -0.131 0.000 0.989 252 E CA 1.379 57.700 56.400 -0.130 0.000 0.800 252 E CB -0.222 29.437 29.700 -0.068 0.000 0.746 252 E HN 0.568 nan 8.360 nan 0.000 0.452 253 A N 0.436 123.163 122.820 -0.156 0.000 1.902 253 A HA -0.201 4.122 4.320 0.005 0.000 0.217 253 A C 2.450 179.935 177.584 -0.164 0.000 1.181 253 A CA 1.485 53.438 52.037 -0.140 0.000 0.623 253 A CB -0.863 18.034 19.000 -0.172 0.000 0.818 253 A HN 0.532 nan 8.150 nan 0.000 0.443 254 C N -0.914 118.215 119.300 -0.285 0.000 2.457 254 C HA 0.123 4.586 4.460 0.005 0.000 0.278 254 C C 1.435 176.310 174.990 -0.192 0.000 1.309 254 C CA 0.132 59.005 59.018 -0.242 0.000 1.735 254 C CB -1.213 26.333 27.740 -0.323 0.000 1.992 254 C HN 0.502 nan 8.230 nan 0.000 0.493 255 L N 2.273 123.311 121.223 -0.307 0.000 2.719 255 L HA 0.241 4.584 4.340 0.005 0.000 0.236 255 L C 0.023 176.860 176.870 -0.055 0.000 1.285 255 L CA 0.051 54.592 54.840 -0.499 0.000 1.222 255 L CB -0.913 40.688 42.059 -0.764 0.000 1.493 255 L HN 0.380 nan 8.230 nan 0.000 0.415 256 N N 1.440 120.252 118.700 0.185 0.000 2.421 256 N HA 0.139 4.882 4.740 0.005 0.000 0.285 256 N C 0.784 176.537 175.510 0.404 0.000 1.027 256 N CA -0.388 52.823 53.050 0.269 0.000 0.918 256 N CB 1.549 40.179 38.487 0.238 0.000 1.152 256 N HN 0.163 nan 8.380 nan 0.000 0.485 257 K N 0.997 121.593 120.400 0.326 0.000 2.283 257 K HA -0.123 4.200 4.320 0.005 0.000 0.202 257 K C 0.074 176.713 176.600 0.065 0.000 1.048 257 K CA 0.803 57.197 56.287 0.179 0.000 0.948 257 K CB 0.018 32.586 32.500 0.113 0.000 0.742 257 K HN 0.555 nan 8.250 nan 0.000 0.458 258 E N 1.398 121.643 120.200 0.075 0.000 2.089 258 E HA 0.106 4.459 4.350 0.005 0.000 0.284 258 E C -2.168 174.380 176.600 -0.087 0.000 1.023 258 E CA -2.688 53.647 56.400 -0.108 0.000 0.819 258 E CB 1.450 30.933 29.700 -0.362 0.000 1.076 258 E HN -0.176 nan 8.360 nan 0.000 0.396 259 P HA -0.183 nan 4.420 nan 0.000 0.216 259 P C 1.030 178.310 177.300 -0.033 0.000 1.150 259 P CA 1.618 64.707 63.100 -0.018 0.000 0.837 259 P CB 0.089 31.777 31.700 -0.020 0.000 0.786 260 S N -1.973 113.637 115.700 -0.150 0.000 2.500 260 S HA -0.105 4.368 4.470 0.005 0.000 0.239 260 S C 1.392 176.020 174.600 0.047 0.000 0.989 260 S CA 0.867 59.001 58.200 -0.109 0.000 0.951 260 S CB -1.346 61.740 63.200 -0.190 0.000 0.759 260 S HN -0.052 nan 8.310 nan 0.000 0.523 261 F N 1.749 121.719 119.950 0.034 0.000 2.776 261 F HA 0.427 4.957 4.527 0.004 0.000 0.300 261 F C 1.312 177.127 175.800 0.026 0.000 1.116 261 F CA -1.072 56.945 58.000 0.029 0.000 1.375 261 F CB -0.469 38.550 39.000 0.032 0.000 1.109 261 F HN 0.044 nan 8.300 nan 0.000 0.585 262 R N 2.006 122.622 120.500 0.195 0.000 2.490 262 R HA 0.209 4.552 4.340 0.005 0.000 0.280 262 R C -2.243 174.106 176.300 0.081 0.000 1.077 262 R CA -1.542 54.627 56.100 0.114 0.000 1.065 262 R CB -0.072 30.291 30.300 0.106 0.000 1.003 262 R HN -0.081 nan 8.270 nan 0.000 0.470 263 P HA 0.021 nan 4.420 nan 0.000 0.274 263 P C -0.354 176.972 177.300 0.043 0.000 1.246 263 P CA -0.377 62.745 63.100 0.035 0.000 0.795 263 P CB 0.658 32.361 31.700 0.005 0.000 1.006 264 T N -2.987 111.602 114.554 0.059 0.000 2.816 264 T HA 0.389 4.742 4.350 0.005 0.000 0.282 264 T C 1.550 176.304 174.700 0.089 0.000 0.993 264 T CA -0.043 62.109 62.100 0.087 0.000 0.994 264 T CB 0.252 69.172 68.868 0.088 0.000 1.025 264 T HN 0.401 nan 8.240 nan 0.000 0.529 265 A N 0.561 123.460 122.820 0.133 0.000 1.908 265 A HA -0.088 4.235 4.320 0.005 0.000 0.218 265 A C 2.383 180.010 177.584 0.072 0.000 1.181 265 A CA 1.871 53.964 52.037 0.093 0.000 0.627 265 A CB -0.963 18.076 19.000 0.065 0.000 0.818 265 A HN 0.946 nan 8.150 nan 0.000 0.445 266 K N -0.434 120.010 120.400 0.073 0.000 2.063 266 K HA -0.192 4.131 4.320 0.005 0.000 0.208 266 K C 1.980 178.619 176.600 0.065 0.000 1.048 266 K CA 1.750 58.074 56.287 0.061 0.000 0.928 266 K CB -0.155 32.380 32.500 0.060 0.000 0.713 266 K HN 0.666 nan 8.250 nan 0.000 0.442 267 E N 0.418 120.658 120.200 0.067 0.000 2.072 267 E HA -0.170 4.183 4.350 0.005 0.000 0.191 267 E C 1.999 178.657 176.600 0.096 0.000 0.985 267 E CA 0.980 57.422 56.400 0.069 0.000 0.801 267 E CB -0.024 29.712 29.700 0.059 0.000 0.750 267 E HN 0.261 nan 8.360 nan 0.000 0.452 268 L N 0.695 121.973 121.223 0.091 0.000 2.191 268 L HA -0.161 4.182 4.340 0.005 0.000 0.212 268 L C 2.216 179.233 176.870 0.245 0.000 1.103 268 L CA 0.563 55.490 54.840 0.145 0.000 0.769 268 L CB -0.209 41.875 42.059 0.042 0.000 0.908 268 L HN 0.176 nan 8.230 nan 0.000 0.438 269 L N -0.303 121.011 121.223 0.152 0.000 2.456 269 L HA -0.150 4.193 4.340 0.005 0.000 0.224 269 L C 1.950 178.890 176.870 0.117 0.000 1.148 269 L CA 0.821 55.733 54.840 0.119 0.000 0.825 269 L CB -0.254 41.839 42.059 0.055 0.000 0.937 269 L HN 0.212 nan 8.230 nan 0.000 0.450 270 K N -1.672 118.805 120.400 0.128 0.000 2.358 270 K HA 0.104 4.427 4.320 0.005 0.000 0.197 270 K C 0.411 177.086 176.600 0.125 0.000 1.025 270 K CA -0.088 56.257 56.287 0.096 0.000 1.104 270 K CB -0.048 32.490 32.500 0.063 0.000 0.855 270 K HN 0.236 nan 8.250 nan 0.000 0.531 271 H N 2.344 121.494 119.070 0.133 0.000 2.815 271 H HA 0.011 4.571 4.556 0.006 0.000 0.350 271 H C 1.176 176.598 175.328 0.156 0.000 1.080 271 H CA 0.860 57.017 56.048 0.181 0.000 1.433 271 H CB 1.217 31.191 29.762 0.353 0.000 1.432 271 H HN -0.034 nan 8.280 nan 0.000 0.592 272 K N 3.701 124.028 120.400 -0.122 0.000 2.113 272 K HA -0.207 4.116 4.320 0.005 0.000 0.208 272 K C 1.820 178.541 176.600 0.201 0.000 1.047 272 K CA 1.441 57.740 56.287 0.020 0.000 0.928 272 K CB -0.167 32.296 32.500 -0.061 0.000 0.716 272 K HN 0.520 nan 8.250 nan 0.000 0.446 273 F N 1.640 121.841 119.950 0.418 0.000 2.134 273 F HA -0.202 4.327 4.527 0.005 0.000 0.299 273 F C 1.772 177.613 175.800 0.068 0.000 1.097 273 F CA 1.182 59.309 58.000 0.212 0.000 1.264 273 F CB -0.099 38.989 39.000 0.147 0.000 1.001 273 F HN -0.027 nan 8.300 nan 0.000 0.479 274 I N 0.241 120.756 120.570 -0.091 0.000 2.252 274 I HA -0.253 3.920 4.170 0.005 0.000 0.245 274 I C 2.510 178.527 176.117 -0.167 0.000 1.102 274 I CA 1.177 62.343 61.300 -0.223 0.000 1.385 274 I CB -1.455 36.559 38.000 0.024 0.000 1.064 274 I HN 0.233 nan 8.210 nan 0.000 0.414 275 L N 0.149 121.341 121.223 -0.052 0.000 2.083 275 L HA -0.166 4.178 4.340 0.005 0.000 0.209 275 L C 2.709 179.534 176.870 -0.074 0.000 1.083 275 L CA 1.294 56.108 54.840 -0.044 0.000 0.752 275 L CB -0.545 41.510 42.059 -0.006 0.000 0.899 275 L HN 0.213 nan 8.230 nan 0.000 0.433 276 R N -0.397 120.048 120.500 -0.093 0.000 2.153 276 R HA 0.001 4.344 4.340 0.005 0.000 0.218 276 R C 1.444 177.661 176.300 -0.138 0.000 1.072 276 R CA 0.749 56.796 56.100 -0.087 0.000 0.990 276 R CB -0.002 30.271 30.300 -0.046 0.000 0.889 276 R HN 0.481 nan 8.270 nan 0.000 0.452 277 N N -0.084 118.455 118.700 -0.269 0.000 2.317 277 N HA 0.095 4.839 4.740 0.005 0.000 0.199 277 N C -0.096 175.270 175.510 -0.239 0.000 1.145 277 N CA 0.069 52.942 53.050 -0.294 0.000 0.882 277 N CB 0.814 38.988 38.487 -0.522 0.000 1.113 277 N HN 0.004 nan 8.380 nan 0.000 0.486 278 A N 1.696 124.371 122.820 -0.243 0.000 2.440 278 A HA 0.367 4.690 4.320 0.005 0.000 0.251 278 A C 0.414 177.964 177.584 -0.057 0.000 1.089 278 A CA 0.262 52.208 52.037 -0.151 0.000 0.779 278 A CB 0.591 19.504 19.000 -0.145 0.000 1.022 278 A HN 0.065 nan 8.150 nan 0.000 0.492 279 K N 1.078 121.480 120.400 0.002 0.000 2.208 279 K HA 0.391 4.714 4.320 0.005 0.000 0.241 279 K C -0.586 176.035 176.600 0.035 0.000 1.087 279 K CA -1.026 55.310 56.287 0.082 0.000 0.883 279 K CB 1.122 33.760 32.500 0.229 0.000 1.360 279 K HN 0.645 nan 8.250 nan 0.000 0.496 280 K N 1.395 121.773 120.400 -0.036 0.000 2.436 280 K HA -0.038 4.285 4.320 0.005 0.000 0.275 280 K C 1.172 177.640 176.600 -0.220 0.000 0.999 280 K CA 0.356 56.505 56.287 -0.229 0.000 0.980 280 K CB 0.528 32.735 32.500 -0.489 0.000 0.919 280 K HN 0.699 nan 8.250 nan 0.000 0.484 281 T N -2.104 112.369 114.554 -0.135 0.000 2.915 281 T HA -0.179 4.174 4.350 0.005 0.000 0.269 281 T C 1.937 176.578 174.700 -0.098 0.000 1.071 281 T CA 1.435 63.493 62.100 -0.071 0.000 1.132 281 T CB -0.229 68.627 68.868 -0.020 0.000 0.878 281 T HN 0.606 nan 8.240 nan 0.000 0.479 282 S N 1.074 116.648 115.700 -0.210 0.000 2.419 282 S HA -0.182 4.291 4.470 0.005 0.000 0.235 282 S C 1.697 176.238 174.600 -0.098 0.000 1.019 282 S CA 0.721 58.816 58.200 -0.176 0.000 0.982 282 S CB -1.064 61.983 63.200 -0.254 0.000 0.789 282 S HN 0.577 nan 8.310 nan 0.000 0.490 283 Y N 1.921 122.228 120.300 0.013 0.000 2.497 283 Y HA 0.231 4.784 4.550 0.005 0.000 0.292 283 Y C 1.989 177.899 175.900 0.017 0.000 1.137 283 Y CA -0.401 57.706 58.100 0.011 0.000 1.285 283 Y CB -0.872 37.589 38.460 0.001 0.000 0.991 283 Y HN 0.267 nan 8.280 nan 0.000 0.556 284 L N -0.102 121.196 121.223 0.125 0.000 2.456 284 L HA -0.162 4.181 4.340 0.005 0.000 0.224 284 L C 2.365 179.285 176.870 0.084 0.000 1.148 284 L CA 1.445 56.336 54.840 0.085 0.000 0.825 284 L CB -1.043 41.043 42.059 0.044 0.000 0.937 284 L HN 0.335 nan 8.230 nan 0.000 0.450 285 T N -3.218 111.397 114.554 0.102 0.000 2.849 285 T HA -0.172 4.181 4.350 0.005 0.000 0.270 285 T C 1.578 176.341 174.700 0.104 0.000 1.066 285 T CA 1.011 63.178 62.100 0.111 0.000 1.130 285 T CB -0.177 68.773 68.868 0.137 0.000 0.864 285 T HN 0.353 nan 8.240 nan 0.000 0.481 286 E N 1.129 121.391 120.200 0.104 0.000 2.110 286 E HA -0.034 4.319 4.350 0.005 0.000 0.193 286 E C 2.143 178.788 176.600 0.076 0.000 0.988 286 E CA 0.696 57.147 56.400 0.085 0.000 0.804 286 E CB -0.545 29.199 29.700 0.074 0.000 0.745 286 E HN 0.446 nan 8.360 nan 0.000 0.458 287 L N 0.922 122.186 121.223 0.068 0.000 2.109 287 L HA -0.015 4.328 4.340 0.005 0.000 0.207 287 L C 2.217 179.135 176.870 0.081 0.000 1.086 287 L CA 1.036 55.910 54.840 0.056 0.000 0.760 287 L CB -0.244 41.833 42.059 0.029 0.000 0.910 287 L HN -0.007 nan 8.230 nan 0.000 0.437 288 I N -0.500 120.119 120.570 0.082 0.000 2.252 288 I HA -0.262 3.912 4.170 0.005 0.000 0.245 288 I C 1.869 178.076 176.117 0.151 0.000 1.102 288 I CA 1.193 62.558 61.300 0.108 0.000 1.385 288 I CB -0.424 37.622 38.000 0.077 0.000 1.064 288 I HN 0.244 nan 8.210 nan 0.000 0.414 289 D N 0.359 120.830 120.400 0.119 0.000 2.144 289 D HA -0.172 4.471 4.640 0.005 0.000 0.200 289 D C 2.181 178.551 176.300 0.118 0.000 0.978 289 D CA 0.869 54.935 54.000 0.110 0.000 0.833 289 D CB -0.269 40.584 40.800 0.090 0.000 0.961 289 D HN 0.238 nan 8.370 nan 0.000 0.470 290 R N -0.474 120.098 120.500 0.120 0.000 2.081 290 R HA -0.196 4.148 4.340 0.005 0.000 0.235 290 R C 2.278 178.691 176.300 0.188 0.000 1.131 290 R CA 0.991 57.167 56.100 0.126 0.000 0.960 290 R CB -0.368 29.986 30.300 0.091 0.000 0.856 290 R HN 0.210 nan 8.270 nan 0.000 0.436 291 Y N 1.480 121.825 120.300 0.075 0.000 2.163 291 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 291 Y C 1.820 177.840 175.900 0.200 0.000 1.136 291 Y CA 1.772 59.943 58.100 0.119 0.000 1.147 291 Y CB -0.003 38.481 38.460 0.040 0.000 0.987 291 Y HN -0.035 nan 8.280 nan 0.000 0.509 292 K N -0.112 120.343 120.400 0.091 0.000 2.063 292 K HA -0.198 4.125 4.320 0.005 0.000 0.208 292 K C 2.226 178.813 176.600 -0.022 0.000 1.048 292 K CA 1.760 58.040 56.287 -0.013 0.000 0.928 292 K CB -0.204 32.334 32.500 0.064 0.000 0.713 292 K HN 0.341 nan 8.250 nan 0.000 0.442 293 R N -0.375 120.153 120.500 0.046 0.000 2.075 293 R HA -0.159 4.184 4.340 0.005 0.000 0.232 293 R C 2.110 178.437 176.300 0.045 0.000 1.126 293 R CA 1.589 57.714 56.100 0.042 0.000 0.963 293 R CB -0.325 30.017 30.300 0.070 0.000 0.858 293 R HN 0.374 nan 8.270 nan 0.000 0.435 294 W N 2.216 123.452 121.300 -0.108 0.000 2.358 294 W HA -0.170 4.487 4.660 -0.004 0.000 0.303 294 W C 2.114 178.528 176.519 -0.176 0.000 1.208 294 W CA 1.301 58.581 57.345 -0.109 0.000 1.274 294 W CB -0.001 29.418 29.460 -0.068 0.000 1.138 294 W HN -0.110 nan 8.180 nan 0.000 0.515 295 K N 0.122 120.440 120.400 -0.135 0.000 2.147 295 K HA -0.153 4.170 4.320 0.005 0.000 0.205 295 K C 2.088 178.505 176.600 -0.304 0.000 1.049 295 K CA 1.500 57.582 56.287 -0.343 0.000 0.936 295 K CB -0.396 31.857 32.500 -0.411 0.000 0.722 295 K HN 0.173 nan 8.250 nan 0.000 0.446 296 A N 0.498 123.194 122.820 -0.206 0.000 1.968 296 A HA -0.095 4.228 4.320 0.005 0.000 0.217 296 A C 1.719 179.199 177.584 -0.174 0.000 1.169 296 A CA 1.389 53.336 52.037 -0.150 0.000 0.638 296 A CB -0.165 18.783 19.000 -0.086 0.000 0.812 296 A HN 0.271 nan 8.150 nan 0.000 0.446 297 E N -0.385 119.681 120.200 -0.224 0.000 2.472 297 E HA 0.072 4.425 4.350 0.005 0.000 0.196 297 E C 0.806 177.224 176.600 -0.304 0.000 1.033 297 E CA -0.130 56.141 56.400 -0.215 0.000 0.886 297 E CB -0.090 29.513 29.700 -0.162 0.000 0.944 297 E HN 0.677 nan 8.360 nan 0.000 0.492 298 Q N 0.681 120.201 119.800 -0.467 0.000 2.263 298 Q HA 0.063 4.406 4.340 0.005 0.000 0.289 298 Q C -0.387 175.435 176.000 -0.297 0.000 1.061 298 Q CA 0.078 55.561 55.803 -0.532 0.000 0.927 298 Q CB 0.538 28.822 28.738 -0.757 0.000 1.154 298 Q HN 0.043 nan 8.270 nan 0.000 0.378 299 S N 0.000 115.565 115.700 -0.225 0.000 2.498 299 S HA 0.000 4.473 4.470 0.005 0.000 0.327 299 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 299 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517