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 1udb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSSATVYGD NPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD 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 0.000 176.409 176.300 0.182 0.000 1.140 1 M CA 0.000 55.445 55.300 0.242 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 R N 1.143 121.698 120.500 0.091 0.000 2.198 2 R HA 0.678 5.013 4.340 -0.007 0.000 0.339 2 R C -1.094 175.225 176.300 0.032 0.000 1.020 2 R CA -0.624 55.517 56.100 0.070 0.000 0.864 2 R CB 1.900 32.241 30.300 0.068 0.000 1.105 2 R HN 0.487 nan 8.270 nan 0.000 0.463 3 V N 5.297 125.223 119.914 0.020 0.000 2.588 3 V HA 0.383 4.499 4.120 -0.007 0.000 0.304 3 V C -1.225 174.862 176.094 -0.012 0.000 1.042 3 V CA -1.157 61.136 62.300 -0.012 0.000 0.877 3 V CB 1.919 33.714 31.823 -0.048 0.000 0.996 3 V HN 0.594 nan 8.190 nan 0.000 0.425 4 L N 7.609 128.824 121.223 -0.013 0.000 2.265 4 L HA 0.619 4.955 4.340 -0.007 0.000 0.288 4 L C -0.561 176.318 176.870 0.016 0.000 1.058 4 L CA 0.308 55.141 54.840 -0.012 0.000 0.809 4 L CB 1.437 43.494 42.059 -0.003 0.000 1.179 4 L HN 0.524 nan 8.230 nan 0.000 0.429 5 V N 4.688 124.627 119.914 0.041 0.000 2.293 5 V HA 0.331 4.447 4.120 -0.007 0.000 0.275 5 V C 0.477 176.665 176.094 0.158 0.000 1.021 5 V CA -0.388 61.981 62.300 0.115 0.000 0.815 5 V CB 0.977 32.891 31.823 0.151 0.000 1.025 5 V HN 0.904 nan 8.190 nan 0.000 0.448 6 T N 1.187 115.859 114.554 0.196 0.000 2.913 6 T HA 0.495 4.841 4.350 -0.007 0.000 0.297 6 T C 1.250 176.126 174.700 0.293 0.000 1.029 6 T CA 0.486 62.726 62.100 0.234 0.000 1.104 6 T CB 1.343 70.421 68.868 0.348 0.000 0.964 6 T HN 1.709 nan 8.240 nan 0.000 0.532 7 G N 1.510 110.442 108.800 0.220 0.000 2.168 7 G HA2 -0.221 3.734 3.960 -0.007 0.000 0.257 7 G HA3 -0.221 3.734 3.960 -0.007 0.000 0.257 7 G C 1.099 176.068 174.900 0.115 0.000 0.997 7 G CA 0.339 45.552 45.100 0.188 0.000 0.708 7 G HN 1.477 nan 8.290 nan 0.000 0.520 8 G N 0.392 109.269 108.800 0.128 0.000 2.479 8 G HA2 0.059 4.015 3.960 -0.007 0.000 0.220 8 G HA3 0.059 4.015 3.960 -0.007 0.000 0.220 8 G C 1.849 176.721 174.900 -0.047 0.000 1.115 8 G CA 1.806 46.931 45.100 0.041 0.000 0.757 8 G HN 1.548 nan 8.290 nan 0.000 0.560 9 S N -0.168 115.530 115.700 -0.003 0.000 2.548 9 S HA 0.367 4.832 4.470 -0.007 0.000 0.215 9 S C 1.438 175.974 174.600 -0.107 0.000 0.976 9 S CA 0.167 58.314 58.200 -0.088 0.000 0.908 9 S CB 0.311 63.458 63.200 -0.088 0.000 0.781 9 S HN 0.461 nan 8.310 nan 0.000 0.519 10 G N 0.496 109.257 108.800 -0.064 0.000 2.553 10 G HA2 0.312 4.267 3.960 -0.007 0.000 0.278 10 G HA3 0.312 4.267 3.960 -0.007 0.000 0.278 10 G C 0.341 175.239 174.900 -0.004 0.000 1.349 10 G CA -0.338 44.752 45.100 -0.017 0.000 1.037 10 G HN 0.153 nan 8.290 nan 0.000 0.508 11 Y N -0.041 120.216 120.300 -0.072 0.000 2.036 11 Y HA -0.176 4.369 4.550 -0.008 0.000 0.273 11 Y C 2.668 178.530 175.900 -0.063 0.000 1.135 11 Y CA 1.978 60.060 58.100 -0.031 0.000 1.106 11 Y CB -0.587 37.863 38.460 -0.016 0.000 0.976 11 Y HN 0.280 nan 8.280 nan 0.000 0.483 12 I N 0.036 120.327 120.570 -0.464 0.000 2.226 12 I HA -0.220 3.945 4.170 -0.007 0.000 0.245 12 I C 2.686 178.239 176.117 -0.940 0.000 1.100 12 I CA 1.398 62.239 61.300 -0.765 0.000 1.374 12 I CB -1.142 36.459 38.000 -0.664 0.000 1.057 12 I HN 0.395 nan 8.210 nan 0.000 0.413 13 G N 0.955 109.041 108.800 -1.189 0.000 2.418 13 G HA2 -0.282 3.673 3.960 -0.007 0.000 0.217 13 G HA3 -0.282 3.673 3.960 -0.007 0.000 0.217 13 G C 1.821 176.437 174.900 -0.473 0.000 1.158 13 G CA 1.165 45.560 45.100 -1.175 0.000 0.771 13 G HN 0.512 nan 8.290 nan 0.000 0.545 14 S N 0.629 116.136 115.700 -0.323 0.000 2.359 14 S HA -0.212 4.254 4.470 -0.007 0.000 0.224 14 S C 2.034 176.471 174.600 -0.273 0.000 1.035 14 S CA 1.781 59.818 58.200 -0.271 0.000 1.018 14 S CB -0.769 62.251 63.200 -0.301 0.000 0.876 14 S HN 0.537 nan 8.310 nan 0.000 0.448 15 H N 1.457 120.382 119.070 -0.242 0.000 2.387 15 H HA 0.049 4.600 4.556 -0.007 0.000 0.299 15 H C 2.435 177.685 175.328 -0.130 0.000 1.090 15 H CA 1.869 57.826 56.048 -0.152 0.000 1.332 15 H CB -0.709 28.936 29.762 -0.194 0.000 1.386 15 H HN 0.418 nan 8.280 nan 0.000 0.516 16 T N -0.638 113.855 114.554 -0.102 0.000 2.821 16 T HA -0.162 4.184 4.350 -0.007 0.000 0.267 16 T C 2.316 177.015 174.700 -0.000 0.000 1.046 16 T CA 1.220 63.293 62.100 -0.045 0.000 1.139 16 T CB -0.533 68.300 68.868 -0.059 0.000 0.871 16 T HN 0.469 nan 8.240 nan 0.000 0.454 17 C N 0.963 120.235 119.300 -0.047 0.000 2.429 17 C HA -0.024 4.432 4.460 -0.007 0.000 0.277 17 C C 2.836 177.818 174.990 -0.013 0.000 1.262 17 C CA 0.183 59.187 59.018 -0.024 0.000 1.733 17 C CB -1.183 26.519 27.740 -0.063 0.000 2.010 17 C HN 0.347 nan 8.230 nan 0.000 0.483 18 V N 0.574 120.467 119.914 -0.035 0.000 2.287 18 V HA -0.244 3.872 4.120 -0.007 0.000 0.248 18 V C 2.639 178.762 176.094 0.048 0.000 1.053 18 V CA 1.856 64.151 62.300 -0.009 0.000 1.027 18 V CB -0.643 31.169 31.823 -0.018 0.000 0.646 18 V HN 0.530 nan 8.190 nan 0.000 0.447 19 Q N -0.640 119.203 119.800 0.071 0.000 2.167 19 Q HA -0.079 4.256 4.340 -0.007 0.000 0.202 19 Q C 2.209 178.275 176.000 0.110 0.000 0.970 19 Q CA 1.432 57.290 55.803 0.092 0.000 0.855 19 Q CB -0.438 28.358 28.738 0.096 0.000 0.911 19 Q HN 0.555 nan 8.270 nan 0.000 0.438 20 L N -0.172 121.114 121.223 0.105 0.000 2.027 20 L HA -0.168 4.168 4.340 -0.007 0.000 0.206 20 L C 2.333 179.318 176.870 0.192 0.000 1.074 20 L CA 0.831 55.769 54.840 0.162 0.000 0.745 20 L CB -0.450 41.664 42.059 0.092 0.000 0.898 20 L HN 0.177 nan 8.230 nan 0.000 0.433 21 L N -0.902 120.382 121.223 0.102 0.000 2.083 21 L HA -0.243 4.092 4.340 -0.007 0.000 0.209 21 L C 2.614 179.518 176.870 0.056 0.000 1.083 21 L CA 1.226 56.108 54.840 0.070 0.000 0.752 21 L CB -0.542 41.535 42.059 0.030 0.000 0.899 21 L HN 0.330 nan 8.230 nan 0.000 0.433 22 Q N -0.230 119.608 119.800 0.063 0.000 2.291 22 Q HA -0.174 4.161 4.340 -0.007 0.000 0.206 22 Q C 1.188 177.209 176.000 0.036 0.000 0.976 22 Q CA 1.086 56.919 55.803 0.049 0.000 0.875 22 Q CB -0.116 28.659 28.738 0.062 0.000 0.927 22 Q HN 0.452 nan 8.270 nan 0.000 0.450 23 N N -0.975 117.759 118.700 0.057 0.000 2.322 23 N HA 0.077 4.812 4.740 -0.007 0.000 0.194 23 N C 0.290 175.691 175.510 -0.183 0.000 1.126 23 N CA 0.697 53.747 53.050 -0.001 0.000 0.845 23 N CB 0.928 39.489 38.487 0.124 0.000 0.976 23 N HN 0.323 nan 8.380 nan 0.000 0.475 24 G N 0.073 108.807 108.800 -0.110 0.000 2.143 24 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.248 24 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.248 24 G C -0.163 174.624 174.900 -0.188 0.000 0.991 24 G CA -0.070 44.948 45.100 -0.136 0.000 0.689 24 G HN 0.432 nan 8.290 nan 0.000 0.522 25 H N 0.595 119.677 119.070 0.021 0.000 2.603 25 H HA 0.293 4.845 4.556 -0.007 0.000 0.370 25 H C -0.250 175.090 175.328 0.020 0.000 1.225 25 H CA 0.094 56.154 56.048 0.020 0.000 1.410 25 H CB 0.752 30.526 29.762 0.020 0.000 1.495 25 H HN 0.217 nan 8.280 nan 0.000 0.602 26 D N 1.909 122.402 120.400 0.155 0.000 2.317 26 D HA 0.178 4.814 4.640 -0.007 0.000 0.234 26 D C -0.311 176.033 176.300 0.073 0.000 1.112 26 D CA -0.271 53.786 54.000 0.095 0.000 0.840 26 D CB 1.666 42.518 40.800 0.087 0.000 1.078 26 D HN 0.079 nan 8.370 nan 0.000 0.486 27 V N 3.639 123.575 119.914 0.037 0.000 2.435 27 V HA 0.360 4.475 4.120 -0.007 0.000 0.290 27 V C 0.037 176.101 176.094 -0.049 0.000 1.030 27 V CA -0.759 61.542 62.300 0.001 0.000 0.881 27 V CB 1.541 33.366 31.823 0.002 0.000 0.983 27 V HN 0.299 nan 8.190 nan 0.000 0.445 28 I N 5.995 126.522 120.570 -0.072 0.000 2.382 28 I HA 0.463 4.628 4.170 -0.007 0.000 0.286 28 I C -0.167 175.899 176.117 -0.084 0.000 1.002 28 I CA -0.082 61.131 61.300 -0.145 0.000 1.135 28 I CB 1.454 39.267 38.000 -0.311 0.000 1.288 28 I HN 0.396 nan 8.210 nan 0.000 0.448 29 I N 6.319 126.863 120.570 -0.044 0.000 2.353 29 I HA 0.345 4.511 4.170 -0.007 0.000 0.293 29 I C -0.696 175.380 176.117 -0.067 0.000 0.992 29 I CA -0.673 60.645 61.300 0.029 0.000 1.268 29 I CB 1.346 39.452 38.000 0.176 0.000 1.387 29 I HN 0.318 nan 8.210 nan 0.000 0.478 30 L N 7.189 128.386 121.223 -0.043 0.000 2.319 30 L HA 0.598 4.934 4.340 -0.007 0.000 0.281 30 L C -1.551 175.309 176.870 -0.017 0.000 1.005 30 L CA 0.143 54.910 54.840 -0.123 0.000 0.828 30 L CB 1.249 43.267 42.059 -0.069 0.000 1.227 30 L HN 0.657 nan 8.230 nan 0.000 0.415 31 D N 2.836 123.202 120.400 -0.057 0.000 2.736 31 D HA 0.186 4.821 4.640 -0.007 0.000 0.223 31 D C 0.129 176.485 176.300 0.094 0.000 1.231 31 D CA -0.227 53.837 54.000 0.106 0.000 0.818 31 D CB 1.971 42.930 40.800 0.266 0.000 1.587 31 D HN 0.774 nan 8.370 nan 0.000 0.463 32 N N 2.863 121.620 118.700 0.096 0.000 2.336 32 N HA 0.062 4.797 4.740 -0.007 0.000 0.189 32 N C 0.707 176.279 175.510 0.103 0.000 1.113 32 N CA -0.122 52.978 53.050 0.083 0.000 0.858 32 N CB 0.393 38.914 38.487 0.057 0.000 0.970 32 N HN 0.443 nan 8.380 nan 0.000 0.471 33 L N -0.037 121.261 121.223 0.126 0.000 4.232 33 L HA -0.313 4.022 4.340 -0.007 0.000 0.415 33 L C 1.608 178.518 176.870 0.067 0.000 1.168 33 L CA 0.278 55.178 54.840 0.100 0.000 0.966 33 L CB -2.862 39.265 42.059 0.112 0.000 2.052 33 L HN 0.649 nan 8.230 nan 0.000 0.887 34 C N -3.135 116.202 119.300 0.062 0.000 2.448 34 C HA 0.107 4.563 4.460 -0.007 0.000 0.280 34 C C 1.647 176.665 174.990 0.047 0.000 1.398 34 C CA 1.092 60.139 59.018 0.048 0.000 1.774 34 C CB -0.537 27.224 27.740 0.036 0.000 1.888 34 C HN 0.711 nan 8.230 nan 0.000 0.519 35 N N 0.490 119.221 118.700 0.052 0.000 2.240 35 N HA 0.204 4.940 4.740 -0.007 0.000 0.240 35 N C -0.494 175.051 175.510 0.058 0.000 1.277 35 N CA 0.488 53.571 53.050 0.056 0.000 0.873 35 N CB 0.821 39.343 38.487 0.058 0.000 1.222 35 N HN 0.805 nan 8.380 nan 0.000 0.507 36 S N -1.684 114.042 115.700 0.043 0.000 2.656 36 S HA 0.599 5.064 4.470 -0.007 0.000 0.273 36 S C -1.088 173.501 174.600 -0.018 0.000 1.168 36 S CA -0.933 57.273 58.200 0.011 0.000 0.817 36 S CB 2.306 65.491 63.200 -0.025 0.000 1.146 36 S HN -0.001 nan 8.310 nan 0.000 0.475 37 K N -0.145 120.201 120.400 -0.089 0.000 2.328 37 K HA 0.507 4.823 4.320 -0.007 0.000 0.246 37 K C 0.566 177.027 176.600 -0.231 0.000 0.955 37 K CA -0.996 55.227 56.287 -0.107 0.000 0.817 37 K CB 1.829 34.304 32.500 -0.042 0.000 1.208 37 K HN 0.506 nan 8.250 nan 0.000 0.432 38 R N 0.277 120.646 120.500 -0.219 0.000 2.152 38 R HA -0.130 4.206 4.340 -0.007 0.000 0.232 38 R C 1.831 177.951 176.300 -0.300 0.000 1.117 38 R CA 1.816 57.713 56.100 -0.338 0.000 0.981 38 R CB -0.185 29.963 30.300 -0.253 0.000 0.870 38 R HN 0.698 nan 8.270 nan 0.000 0.451 39 S N 0.168 115.744 115.700 -0.206 0.000 2.465 39 S HA -0.108 4.357 4.470 -0.007 0.000 0.241 39 S C 1.936 176.379 174.600 -0.263 0.000 1.000 39 S CA 1.096 59.207 58.200 -0.148 0.000 0.964 39 S CB -0.236 62.955 63.200 -0.014 0.000 0.763 39 S HN 0.184 nan 8.310 nan 0.000 0.512 40 V N 1.532 121.135 119.914 -0.517 0.000 2.719 40 V HA 0.036 4.152 4.120 -0.007 0.000 0.252 40 V C 2.031 177.896 176.094 -0.382 0.000 1.065 40 V CA 1.036 62.934 62.300 -0.670 0.000 1.086 40 V CB -0.596 30.598 31.823 -1.049 0.000 0.700 40 V HN 0.579 nan 8.190 nan 0.000 0.467 41 L N 1.138 122.153 121.223 -0.347 0.000 1.990 41 L HA -0.123 4.213 4.340 -0.007 0.000 0.213 41 L C 0.187 176.954 176.870 -0.171 0.000 1.072 41 L CA 2.162 56.838 54.840 -0.274 0.000 0.755 41 L CB -2.279 39.583 42.059 -0.329 0.000 0.889 41 L HN 0.349 nan 8.230 nan 0.000 0.432 42 P HA -0.103 nan 4.420 nan 0.000 0.218 42 P C 1.844 179.100 177.300 -0.072 0.000 1.149 42 P CA 1.172 64.232 63.100 -0.067 0.000 0.817 42 P CB -0.035 31.640 31.700 -0.043 0.000 0.785 43 V N -0.173 119.678 119.914 -0.104 0.000 2.453 43 V HA -0.179 3.937 4.120 -0.007 0.000 0.247 43 V C 2.593 178.596 176.094 -0.152 0.000 1.048 43 V CA 1.281 63.517 62.300 -0.106 0.000 1.049 43 V CB -1.041 30.733 31.823 -0.082 0.000 0.672 43 V HN 0.005 nan 8.190 nan 0.000 0.457 44 I N 0.438 120.902 120.570 -0.177 0.000 2.179 44 I HA -0.282 3.884 4.170 -0.007 0.000 0.242 44 I C 2.662 178.709 176.117 -0.118 0.000 1.088 44 I CA 2.174 63.369 61.300 -0.175 0.000 1.357 44 I CB -0.306 37.583 38.000 -0.185 0.000 1.051 44 I HN 0.425 nan 8.210 nan 0.000 0.409 45 E N 1.250 121.397 120.200 -0.088 0.000 2.077 45 E HA -0.289 4.056 4.350 -0.007 0.000 0.193 45 E C 2.355 178.941 176.600 -0.023 0.000 0.989 45 E CA 1.207 57.586 56.400 -0.036 0.000 0.800 45 E CB -0.033 29.681 29.700 0.024 0.000 0.746 45 E HN 0.292 nan 8.360 nan 0.000 0.452 46 R N 0.272 120.749 120.500 -0.038 0.000 2.070 46 R HA -0.108 4.228 4.340 -0.007 0.000 0.232 46 R C 2.494 178.767 176.300 -0.045 0.000 1.138 46 R CA 1.634 57.716 56.100 -0.031 0.000 0.936 46 R CB -0.281 29.998 30.300 -0.035 0.000 0.839 46 R HN 0.258 nan 8.270 nan 0.000 0.429 47 L N -0.418 120.746 121.223 -0.098 0.000 2.141 47 L HA -0.003 4.332 4.340 -0.007 0.000 0.209 47 L C 2.466 179.307 176.870 -0.049 0.000 1.094 47 L CA 1.137 55.903 54.840 -0.123 0.000 0.763 47 L CB -0.462 41.395 42.059 -0.338 0.000 0.908 47 L HN 0.487 nan 8.230 nan 0.000 0.437 48 G N -0.942 107.829 108.800 -0.049 0.000 2.511 48 G HA2 0.085 4.041 3.960 -0.007 0.000 0.217 48 G HA3 0.085 4.041 3.960 -0.007 0.000 0.217 48 G C 1.295 176.200 174.900 0.009 0.000 1.133 48 G CA 0.564 45.657 45.100 -0.011 0.000 0.792 48 G HN 0.507 nan 8.290 nan 0.000 0.539 49 G N -0.668 108.135 108.800 0.006 0.000 2.160 49 G HA2 -0.252 3.703 3.960 -0.007 0.000 0.251 49 G HA3 -0.252 3.703 3.960 -0.007 0.000 0.251 49 G C 0.079 174.996 174.900 0.028 0.000 1.008 49 G CA 0.962 46.073 45.100 0.018 0.000 0.724 49 G HN 0.922 nan 8.290 nan 0.000 0.514 50 K N -1.052 119.368 120.400 0.033 0.000 2.610 50 K HA 0.450 4.765 4.320 -0.007 0.000 0.278 50 K C -1.048 175.599 176.600 0.078 0.000 0.964 50 K CA -0.839 55.482 56.287 0.057 0.000 0.859 50 K CB 0.907 33.433 32.500 0.044 0.000 1.434 50 K HN 0.304 nan 8.250 nan 0.000 0.410 51 H N 3.505 122.581 119.070 0.011 0.000 2.742 51 H HA 0.388 4.940 4.556 -0.007 0.000 0.302 51 H C -2.254 173.088 175.328 0.023 0.000 1.069 51 H CA -1.163 54.892 56.048 0.013 0.000 1.446 51 H CB 1.090 30.862 29.762 0.017 0.000 1.462 51 H HN 0.281 nan 8.280 nan 0.000 0.499 52 P HA 0.189 nan 4.420 nan 0.000 0.296 52 P C -0.716 176.214 177.300 -0.616 0.000 1.301 52 P CA -0.761 62.097 63.100 -0.403 0.000 0.862 52 P CB 1.739 33.298 31.700 -0.236 0.000 1.046 53 T N 2.977 117.380 114.554 -0.252 0.000 2.869 53 T HA 0.352 4.697 4.350 -0.007 0.000 0.295 53 T C -0.531 174.167 174.700 -0.004 0.000 0.987 53 T CA 0.289 62.344 62.100 -0.076 0.000 1.109 53 T CB -0.147 68.720 68.868 -0.002 0.000 0.932 53 T HN 0.240 nan 8.240 nan 0.000 0.518 54 F N 4.131 124.034 119.950 -0.077 0.000 2.482 54 F HA 0.645 5.167 4.527 -0.007 0.000 0.331 54 F C -1.050 174.737 175.800 -0.022 0.000 1.115 54 F CA -1.005 56.959 58.000 -0.061 0.000 0.955 54 F CB 1.130 40.102 39.000 -0.046 0.000 1.136 54 F HN 0.251 nan 8.300 nan 0.000 0.452 55 V N 5.538 124.893 119.914 -0.930 0.000 2.483 55 V HA 0.282 4.398 4.120 -0.007 0.000 0.297 55 V C -0.546 174.856 176.094 -1.152 0.000 1.027 55 V CA -0.972 60.873 62.300 -0.758 0.000 0.855 55 V CB 1.528 33.136 31.823 -0.359 0.000 0.995 55 V HN 0.771 nan 8.190 nan 0.000 0.424 56 E N 3.167 122.896 120.200 -0.784 0.000 2.194 56 E HA 0.636 4.982 4.350 -0.007 0.000 0.284 56 E C 0.125 176.613 176.600 -0.187 0.000 1.035 56 E CA 0.125 56.280 56.400 -0.408 0.000 0.836 56 E CB 1.185 30.894 29.700 0.016 0.000 1.070 56 E HN 0.970 nan 8.360 nan 0.000 0.401 57 G N 3.381 112.107 108.800 -0.123 0.000 2.349 57 G HA2 0.088 4.044 3.960 -0.007 0.000 0.294 57 G HA3 0.088 4.044 3.960 -0.007 0.000 0.294 57 G C -1.781 173.110 174.900 -0.015 0.000 1.380 57 G CA -0.746 44.320 45.100 -0.056 0.000 0.811 57 G HN 0.511 nan 8.290 nan 0.000 0.519 58 D N -0.037 120.365 120.400 0.004 0.000 2.362 58 D HA 0.326 4.961 4.640 -0.007 0.000 0.247 58 D C 1.934 178.253 176.300 0.032 0.000 1.050 58 D CA -0.586 53.431 54.000 0.027 0.000 0.839 58 D CB 1.902 42.719 40.800 0.027 0.000 1.283 58 D HN 0.456 nan 8.370 nan 0.000 0.477 59 I N 1.033 121.638 120.570 0.059 0.000 2.530 59 I HA -0.186 3.980 4.170 -0.007 0.000 0.257 59 I C 1.656 177.795 176.117 0.036 0.000 1.179 59 I CA 0.745 62.080 61.300 0.058 0.000 1.440 59 I CB -0.109 37.960 38.000 0.116 0.000 1.087 59 I HN 0.127 nan 8.210 nan 0.000 0.440 60 R N 1.200 121.724 120.500 0.039 0.000 2.280 60 R HA 0.028 4.364 4.340 -0.007 0.000 0.207 60 R C 0.713 177.023 176.300 0.017 0.000 1.043 60 R CA 0.269 56.386 56.100 0.028 0.000 1.006 60 R CB -0.443 29.876 30.300 0.031 0.000 0.885 60 R HN 0.339 nan 8.270 nan 0.000 0.467 61 N N 1.840 120.549 118.700 0.015 0.000 2.719 61 N HA -0.052 4.684 4.740 -0.007 0.000 0.243 61 N C 0.467 175.982 175.510 0.009 0.000 1.104 61 N CA 0.161 53.218 53.050 0.011 0.000 0.981 61 N CB 0.753 39.247 38.487 0.011 0.000 1.290 61 N HN 0.195 nan 8.380 nan 0.000 0.513 62 E N 2.588 122.791 120.200 0.005 0.000 2.118 62 E HA -0.222 4.124 4.350 -0.007 0.000 0.195 62 E C 1.322 177.928 176.600 0.011 0.000 0.992 62 E CA 1.296 57.698 56.400 0.002 0.000 0.804 62 E CB 0.182 29.879 29.700 -0.004 0.000 0.741 62 E HN 0.657 nan 8.360 nan 0.000 0.458 63 A N 0.906 123.735 122.820 0.015 0.000 1.898 63 A HA -0.152 4.164 4.320 -0.007 0.000 0.216 63 A C 2.121 179.723 177.584 0.029 0.000 1.181 63 A CA 1.275 53.325 52.037 0.023 0.000 0.620 63 A CB -0.572 18.439 19.000 0.019 0.000 0.819 63 A HN 0.387 nan 8.150 nan 0.000 0.442 64 L N -1.081 120.155 121.223 0.021 0.000 2.093 64 L HA -0.102 4.234 4.340 -0.007 0.000 0.208 64 L C 2.250 179.136 176.870 0.026 0.000 1.085 64 L CA 1.785 56.638 54.840 0.022 0.000 0.755 64 L CB -0.426 41.639 42.059 0.010 0.000 0.904 64 L HN 0.256 nan 8.230 nan 0.000 0.435 65 M N -0.832 118.779 119.600 0.018 0.000 2.086 65 M HA -0.151 4.325 4.480 -0.007 0.000 0.261 65 M C 2.232 178.545 176.300 0.022 0.000 1.067 65 M CA 2.061 57.370 55.300 0.016 0.000 1.116 65 M CB -1.815 30.788 32.600 0.005 0.000 1.348 65 M HN 0.270 nan 8.290 nan 0.000 0.407 66 T N 0.106 114.676 114.554 0.026 0.000 2.720 66 T HA -0.193 4.153 4.350 -0.007 0.000 0.268 66 T C 1.811 176.564 174.700 0.089 0.000 1.037 66 T CA 1.691 63.811 62.100 0.033 0.000 1.144 66 T CB -0.218 68.686 68.868 0.060 0.000 0.864 66 T HN 0.473 nan 8.240 nan 0.000 0.444 67 E N 0.452 120.713 120.200 0.101 0.000 2.051 67 E HA -0.106 4.239 4.350 -0.007 0.000 0.192 67 E C 2.193 178.872 176.600 0.132 0.000 0.991 67 E CA 0.966 57.439 56.400 0.122 0.000 0.799 67 E CB -0.205 29.540 29.700 0.075 0.000 0.748 67 E HN 0.473 nan 8.360 nan 0.000 0.449 68 I N 0.822 121.464 120.570 0.119 0.000 2.226 68 I HA -0.310 3.856 4.170 -0.007 0.000 0.245 68 I C 2.403 178.647 176.117 0.212 0.000 1.100 68 I CA 0.864 62.283 61.300 0.197 0.000 1.374 68 I CB -0.194 37.864 38.000 0.097 0.000 1.057 68 I HN 0.222 nan 8.210 nan 0.000 0.413 69 L N -0.340 120.936 121.223 0.089 0.000 2.012 69 L HA -0.293 4.043 4.340 -0.007 0.000 0.210 69 L C 2.745 179.631 176.870 0.027 0.000 1.073 69 L CA 1.451 56.304 54.840 0.022 0.000 0.748 69 L CB -0.953 41.058 42.059 -0.079 0.000 0.891 69 L HN 0.361 nan 8.230 nan 0.000 0.431 70 H N -0.317 118.776 119.070 0.039 0.000 2.333 70 H HA -0.128 4.424 4.556 -0.007 0.000 0.302 70 H C 1.963 177.283 175.328 -0.014 0.000 1.075 70 H CA 1.524 57.578 56.048 0.011 0.000 1.348 70 H CB -0.125 29.636 29.762 -0.000 0.000 1.393 70 H HN 0.316 nan 8.280 nan 0.000 0.509 71 D N 0.063 120.528 120.400 0.108 0.000 2.158 71 D HA -0.133 4.502 4.640 -0.007 0.000 0.197 71 D C 1.486 177.615 176.300 -0.285 0.000 0.995 71 D CA 1.222 55.152 54.000 -0.118 0.000 0.846 71 D CB -0.268 40.403 40.800 -0.214 0.000 0.941 71 D HN 0.567 nan 8.370 nan 0.000 0.456 72 H N -0.744 118.354 119.070 0.046 0.000 2.520 72 H HA 0.487 5.039 4.556 -0.007 0.000 0.284 72 H C 0.511 175.857 175.328 0.030 0.000 1.037 72 H CA 0.403 56.472 56.048 0.034 0.000 1.168 72 H CB 0.444 30.221 29.762 0.026 0.000 1.497 72 H HN -0.002 nan 8.280 nan 0.000 0.547 73 A N 1.591 124.472 122.820 0.103 0.000 2.560 73 A HA -0.199 4.116 4.320 -0.007 0.000 0.299 73 A C 0.372 177.992 177.584 0.060 0.000 1.484 73 A CA 0.139 52.217 52.037 0.068 0.000 0.749 73 A CB -2.327 16.706 19.000 0.055 0.000 1.072 73 A HN 0.270 nan 8.150 nan 0.000 0.426 74 I N 0.697 121.298 120.570 0.052 0.000 2.588 74 I HA 0.081 4.247 4.170 -0.007 0.000 0.283 74 I C 1.099 177.208 176.117 -0.012 0.000 1.119 74 I CA 0.291 61.607 61.300 0.026 0.000 1.419 74 I CB 0.555 38.566 38.000 0.018 0.000 1.394 74 I HN 0.457 nan 8.210 nan 0.000 0.562 75 D N 2.663 123.055 120.400 -0.013 0.000 2.323 75 D HA 0.016 4.652 4.640 -0.007 0.000 0.218 75 D C 0.780 177.042 176.300 -0.063 0.000 0.973 75 D CA 0.947 54.926 54.000 -0.035 0.000 0.890 75 D CB 0.858 41.651 40.800 -0.011 0.000 1.011 75 D HN 0.536 nan 8.370 nan 0.000 0.499 76 T N 0.059 114.584 114.554 -0.049 0.000 2.923 76 T HA 0.451 4.797 4.350 -0.007 0.000 0.311 76 T C -1.708 172.970 174.700 -0.036 0.000 1.183 76 T CA -0.564 61.504 62.100 -0.054 0.000 1.020 76 T CB 1.871 70.703 68.868 -0.059 0.000 1.165 76 T HN -0.308 nan 8.240 nan 0.000 0.482 77 V N 5.303 125.207 119.914 -0.015 0.000 2.448 77 V HA 0.570 4.686 4.120 -0.007 0.000 0.295 77 V C -0.282 175.708 176.094 -0.174 0.000 1.025 77 V CA -0.773 61.516 62.300 -0.018 0.000 0.859 77 V CB 1.586 33.494 31.823 0.142 0.000 0.988 77 V HN 0.783 nan 8.190 nan 0.000 0.431 78 I N 4.366 124.836 120.570 -0.165 0.000 2.328 78 I HA 0.327 4.493 4.170 -0.007 0.000 0.287 78 I C -0.449 175.495 176.117 -0.289 0.000 1.012 78 I CA -0.545 60.575 61.300 -0.300 0.000 1.195 78 I CB 0.919 38.782 38.000 -0.228 0.000 1.350 78 I HN 0.638 nan 8.210 nan 0.000 0.464 79 H N 6.886 125.629 119.070 -0.545 0.000 2.746 79 H HA 0.329 4.880 4.556 -0.008 0.000 0.269 79 H C -0.280 174.926 175.328 -0.203 0.000 1.248 79 H CA -0.749 55.147 56.048 -0.253 0.000 1.258 79 H CB 0.259 29.941 29.762 -0.133 0.000 1.441 79 H HN 0.440 nan 8.280 nan 0.000 0.508 80 F N 2.141 122.050 119.950 -0.068 0.000 2.619 80 F HA 0.325 4.848 4.527 -0.007 0.000 0.293 80 F C 1.716 177.434 175.800 -0.136 0.000 1.119 80 F CA 0.412 58.339 58.000 -0.123 0.000 1.445 80 F CB -0.129 38.846 39.000 -0.043 0.000 1.119 80 F HN 0.529 nan 8.300 nan 0.000 0.573 81 A N 0.808 123.693 122.820 0.108 0.000 2.511 81 A HA 0.507 4.823 4.320 -0.007 0.000 0.242 81 A C 0.731 178.358 177.584 0.072 0.000 1.069 81 A CA 0.941 53.064 52.037 0.143 0.000 0.763 81 A CB -0.696 18.463 19.000 0.265 0.000 1.001 81 A HN 0.534 nan 8.150 nan 0.000 0.498 82 G N 0.133 108.991 108.800 0.096 0.000 2.337 82 G HA2 0.406 4.362 3.960 -0.007 0.000 0.298 82 G HA3 0.406 4.362 3.960 -0.007 0.000 0.298 82 G C -1.280 173.644 174.900 0.040 0.000 1.335 82 G CA -0.970 44.179 45.100 0.081 0.000 0.875 82 G HN 0.798 nan 8.290 nan 0.000 0.579 83 L N 0.211 121.407 121.223 -0.043 0.000 2.334 83 L HA 0.617 4.952 4.340 -0.007 0.000 0.275 83 L C 0.939 177.896 176.870 0.146 0.000 1.036 83 L CA -0.707 54.047 54.840 -0.142 0.000 0.807 83 L CB 1.914 43.498 42.059 -0.791 0.000 1.231 83 L HN 0.923 nan 8.230 nan 0.000 0.438 84 K N 0.630 121.104 120.400 0.123 0.000 2.562 84 K HA 0.388 4.704 4.320 -0.007 0.000 0.201 84 K C -0.116 176.266 176.600 -0.365 0.000 1.131 84 K CA -0.369 55.759 56.287 -0.266 0.000 1.059 84 K CB 0.973 33.352 32.500 -0.202 0.000 0.913 84 K HN 0.424 nan 8.250 nan 0.000 0.563 85 A N 1.538 124.366 122.820 0.013 0.000 2.376 85 A HA 0.327 4.643 4.320 -0.007 0.000 0.298 85 A C 1.290 178.714 177.584 -0.267 0.000 1.271 85 A CA -0.607 51.378 52.037 -0.086 0.000 0.926 85 A CB 0.242 19.274 19.000 0.054 0.000 1.141 85 A HN 0.090 nan 8.150 nan 0.000 0.539 86 V N 4.032 123.783 119.914 -0.271 0.000 2.231 86 V HA -0.275 3.841 4.120 -0.007 0.000 0.248 86 V C 2.810 178.789 176.094 -0.192 0.000 1.054 86 V CA 2.797 64.969 62.300 -0.214 0.000 1.015 86 V CB -1.327 30.446 31.823 -0.084 0.000 0.638 86 V HN 0.952 nan 8.190 nan 0.000 0.444 87 G N -0.800 107.925 108.800 -0.125 0.000 2.440 87 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.218 87 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.218 87 G C 1.549 176.378 174.900 -0.118 0.000 1.154 87 G CA 1.012 46.053 45.100 -0.098 0.000 0.767 87 G HN 0.616 nan 8.290 nan 0.000 0.552 88 E N 0.985 121.111 120.200 -0.123 0.000 2.110 88 E HA -0.179 4.166 4.350 -0.007 0.000 0.193 88 E C 2.642 179.102 176.600 -0.233 0.000 0.988 88 E CA 1.518 57.865 56.400 -0.089 0.000 0.804 88 E CB -0.233 29.486 29.700 0.033 0.000 0.745 88 E HN 0.514 nan 8.360 nan 0.000 0.458 89 S N -0.279 115.042 115.700 -0.630 0.000 2.400 89 S HA -0.126 4.340 4.470 -0.007 0.000 0.232 89 S C 2.023 176.426 174.600 -0.329 0.000 1.025 89 S CA 1.249 58.903 58.200 -0.910 0.000 0.993 89 S CB -0.326 62.180 63.200 -1.157 0.000 0.808 89 S HN 0.185 nan 8.310 nan 0.000 0.478 90 V N 1.438 121.230 119.914 -0.204 0.000 2.548 90 V HA -0.057 4.059 4.120 -0.007 0.000 0.249 90 V C 2.816 178.885 176.094 -0.043 0.000 1.055 90 V CA 1.572 63.817 62.300 -0.090 0.000 1.065 90 V CB -0.590 31.193 31.823 -0.065 0.000 0.681 90 V HN 0.486 nan 8.190 nan 0.000 0.462 91 Q N 0.130 119.904 119.800 -0.043 0.000 2.269 91 Q HA 0.065 4.401 4.340 -0.007 0.000 0.201 91 Q C 0.935 176.954 176.000 0.032 0.000 0.946 91 Q CA 0.831 56.634 55.803 0.001 0.000 0.877 91 Q CB 0.135 28.878 28.738 0.007 0.000 0.963 91 Q HN 0.532 nan 8.270 nan 0.000 0.472 92 K N 0.810 121.236 120.400 0.043 0.000 2.954 92 K HA 0.200 4.516 4.320 -0.007 0.000 0.171 92 K C -2.040 174.662 176.600 0.170 0.000 1.079 92 K CA -1.230 55.126 56.287 0.115 0.000 0.908 92 K CB 1.597 34.197 32.500 0.167 0.000 1.142 92 K HN -0.127 nan 8.250 nan 0.000 0.613 93 P HA -0.201 nan 4.420 nan 0.000 0.215 93 P C 1.314 178.779 177.300 0.276 0.000 1.153 93 P CA 1.171 64.368 63.100 0.162 0.000 0.853 93 P CB 0.233 32.068 31.700 0.224 0.000 0.788 94 L N -0.205 121.178 121.223 0.266 0.000 2.042 94 L HA -0.179 4.157 4.340 -0.007 0.000 0.210 94 L C 2.699 179.695 176.870 0.210 0.000 1.076 94 L CA 1.716 56.711 54.840 0.259 0.000 0.749 94 L CB -1.144 41.013 42.059 0.163 0.000 0.893 94 L HN 0.045 nan 8.230 nan 0.000 0.432 95 E N -0.622 119.682 120.200 0.175 0.000 2.118 95 E HA -0.232 4.113 4.350 -0.007 0.000 0.195 95 E C 2.163 178.751 176.600 -0.020 0.000 0.992 95 E CA 1.439 57.887 56.400 0.080 0.000 0.804 95 E CB -0.076 29.667 29.700 0.072 0.000 0.741 95 E HN 0.453 nan 8.360 nan 0.000 0.458 96 Y N -0.653 119.647 120.300 -0.001 0.000 2.133 96 Y HA -0.226 4.319 4.550 -0.007 0.000 0.287 96 Y C 2.099 177.959 175.900 -0.067 0.000 1.134 96 Y CA 1.327 59.386 58.100 -0.068 0.000 1.133 96 Y CB -0.590 37.766 38.460 -0.173 0.000 0.987 96 Y HN 0.123 nan 8.280 nan 0.000 0.502 97 Y N -0.265 120.149 120.300 0.191 0.000 2.224 97 Y HA -0.240 4.306 4.550 -0.007 0.000 0.289 97 Y C 2.303 178.243 175.900 0.067 0.000 1.146 97 Y CA 1.497 59.663 58.100 0.110 0.000 1.182 97 Y CB -0.737 37.773 38.460 0.084 0.000 0.983 97 Y HN 0.145 nan 8.280 nan 0.000 0.524 98 D N -0.487 120.026 120.400 0.188 0.000 2.084 98 D HA -0.157 4.479 4.640 -0.007 0.000 0.196 98 D C 1.803 178.148 176.300 0.075 0.000 0.985 98 D CA 1.348 55.414 54.000 0.110 0.000 0.826 98 D CB -0.265 40.581 40.800 0.078 0.000 0.978 98 D HN 0.190 nan 8.370 nan 0.000 0.456 99 N N -0.123 118.596 118.700 0.030 0.000 2.188 99 N HA -0.089 4.646 4.740 -0.007 0.000 0.184 99 N C 1.238 176.801 175.510 0.088 0.000 1.018 99 N CA 0.772 53.837 53.050 0.025 0.000 0.858 99 N CB -0.054 38.392 38.487 -0.068 0.000 0.989 99 N HN 0.229 nan 8.380 nan 0.000 0.426 100 N N 0.259 119.017 118.700 0.096 0.000 2.333 100 N HA -0.002 4.734 4.740 -0.007 0.000 0.183 100 N C 2.003 177.612 175.510 0.166 0.000 1.030 100 N CA 0.495 53.643 53.050 0.163 0.000 0.867 100 N CB -0.567 38.012 38.487 0.154 0.000 1.027 100 N HN -0.056 nan 8.380 nan 0.000 0.435 101 V N 1.808 121.815 119.914 0.155 0.000 2.239 101 V HA -0.127 3.988 4.120 -0.007 0.000 0.242 101 V C 2.132 178.267 176.094 0.068 0.000 1.038 101 V CA 1.629 63.999 62.300 0.117 0.000 1.002 101 V CB -0.774 31.150 31.823 0.168 0.000 0.641 101 V HN 0.274 nan 8.190 nan 0.000 0.449 102 N N 1.100 119.846 118.700 0.077 0.000 2.120 102 N HA -0.117 4.618 4.740 -0.007 0.000 0.188 102 N C 1.826 177.359 175.510 0.038 0.000 1.024 102 N CA 1.789 54.863 53.050 0.040 0.000 0.852 102 N CB -0.641 37.872 38.487 0.044 0.000 1.003 102 N HN 0.393 nan 8.380 nan 0.000 0.424 103 G N -1.075 107.770 108.800 0.075 0.000 2.476 103 G HA2 -0.256 3.699 3.960 -0.007 0.000 0.218 103 G HA3 -0.256 3.699 3.960 -0.007 0.000 0.218 103 G C 1.511 176.455 174.900 0.073 0.000 1.164 103 G CA 1.559 46.714 45.100 0.092 0.000 0.768 103 G HN 0.400 nan 8.290 nan 0.000 0.560 104 T N 0.893 115.511 114.554 0.108 0.000 2.857 104 T HA -0.066 4.280 4.350 -0.007 0.000 0.266 104 T C 2.235 176.865 174.700 -0.116 0.000 1.048 104 T CA 1.030 63.141 62.100 0.017 0.000 1.139 104 T CB -0.169 68.741 68.868 0.070 0.000 0.874 104 T HN 0.144 nan 8.240 nan 0.000 0.455 105 L N 1.466 122.638 121.223 -0.086 0.000 2.046 105 L HA -0.045 4.290 4.340 -0.007 0.000 0.208 105 L C 2.409 179.217 176.870 -0.104 0.000 1.077 105 L CA 1.703 56.472 54.840 -0.118 0.000 0.747 105 L CB -0.373 41.635 42.059 -0.086 0.000 0.896 105 L HN -0.008 nan 8.230 nan 0.000 0.432 106 R N -0.541 119.921 120.500 -0.063 0.000 2.075 106 R HA -0.117 4.218 4.340 -0.007 0.000 0.232 106 R C 2.213 178.477 176.300 -0.059 0.000 1.126 106 R CA 1.637 57.709 56.100 -0.047 0.000 0.963 106 R CB -1.240 29.049 30.300 -0.019 0.000 0.858 106 R HN 0.397 nan 8.270 nan 0.000 0.435 107 L N 1.998 123.173 121.223 -0.081 0.000 2.017 107 L HA -0.113 4.223 4.340 -0.007 0.000 0.208 107 L C 2.249 179.063 176.870 -0.093 0.000 1.073 107 L CA 1.623 56.410 54.840 -0.088 0.000 0.745 107 L CB -0.528 41.435 42.059 -0.160 0.000 0.894 107 L HN 0.214 nan 8.230 nan 0.000 0.432 108 I N -3.903 116.560 120.570 -0.179 0.000 2.676 108 I HA -0.085 4.080 4.170 -0.007 0.000 0.259 108 I C 2.092 178.163 176.117 -0.076 0.000 1.194 108 I CA 1.096 62.293 61.300 -0.171 0.000 1.473 108 I CB -0.708 37.043 38.000 -0.414 0.000 1.096 108 I HN 0.117 nan 8.210 nan 0.000 0.443 109 S N 1.739 117.382 115.700 -0.095 0.000 2.383 109 S HA 0.002 4.468 4.470 -0.007 0.000 0.227 109 S C 2.330 176.920 174.600 -0.017 0.000 1.026 109 S CA 1.351 59.513 58.200 -0.063 0.000 0.981 109 S CB -0.271 62.889 63.200 -0.066 0.000 0.818 109 S HN 0.682 nan 8.310 nan 0.000 0.472 110 A N 1.409 124.219 122.820 -0.016 0.000 1.930 110 A HA -0.030 4.285 4.320 -0.007 0.000 0.217 110 A C 2.120 179.700 177.584 -0.007 0.000 1.175 110 A CA 1.288 53.320 52.037 -0.007 0.000 0.627 110 A CB -0.577 18.417 19.000 -0.009 0.000 0.815 110 A HN 0.453 nan 8.150 nan 0.000 0.443 111 M N -1.143 118.473 119.600 0.027 0.000 2.080 111 M HA -0.163 4.312 4.480 -0.007 0.000 0.260 111 M C 2.403 178.755 176.300 0.087 0.000 1.068 111 M CA 1.305 56.630 55.300 0.042 0.000 1.109 111 M CB -0.307 32.379 32.600 0.144 0.000 1.342 111 M HN 0.275 nan 8.290 nan 0.000 0.405 112 R N 0.142 120.752 120.500 0.182 0.000 2.091 112 R HA -0.098 4.237 4.340 -0.007 0.000 0.238 112 R C 2.231 178.574 176.300 0.071 0.000 1.136 112 R CA 1.774 57.983 56.100 0.182 0.000 0.959 112 R CB -1.082 29.278 30.300 0.099 0.000 0.856 112 R HN 0.430 nan 8.270 nan 0.000 0.437 113 A N 0.890 123.729 122.820 0.031 0.000 1.933 113 A HA -0.051 4.265 4.320 -0.007 0.000 0.218 113 A C 2.058 179.631 177.584 -0.017 0.000 1.175 113 A CA 1.788 53.839 52.037 0.023 0.000 0.628 113 A CB -0.321 18.696 19.000 0.028 0.000 0.814 113 A HN 0.354 nan 8.150 nan 0.000 0.444 114 A N -0.952 121.781 122.820 -0.145 0.000 2.307 114 A HA 0.259 4.575 4.320 -0.007 0.000 0.218 114 A C 0.600 178.037 177.584 -0.244 0.000 1.228 114 A CA 0.373 52.148 52.037 -0.437 0.000 0.857 114 A CB -0.439 18.186 19.000 -0.626 0.000 0.897 114 A HN 0.563 nan 8.150 nan 0.000 0.495 115 N N -0.830 117.815 118.700 -0.093 0.000 2.747 115 N HA -0.129 4.607 4.740 -0.007 0.000 0.249 115 N C -0.399 175.029 175.510 -0.136 0.000 1.107 115 N CA 0.965 53.978 53.050 -0.061 0.000 0.707 115 N CB -1.776 36.700 38.487 -0.018 0.000 1.054 115 N HN 0.276 nan 8.380 nan 0.000 0.555 116 V N 0.930 120.730 119.914 -0.190 0.000 2.439 116 V HA 0.230 4.345 4.120 -0.007 0.000 0.282 116 V C 1.232 176.944 176.094 -0.637 0.000 1.039 116 V CA -0.102 62.024 62.300 -0.290 0.000 0.913 116 V CB 1.660 33.356 31.823 -0.212 0.000 0.983 116 V HN 0.326 nan 8.190 nan 0.000 0.460 117 K N 1.747 121.694 120.400 -0.755 0.000 2.619 117 K HA 0.391 4.706 4.320 -0.007 0.000 0.201 117 K C -0.220 175.848 176.600 -0.887 0.000 1.090 117 K CA -0.470 54.972 56.287 -1.409 0.000 1.063 117 K CB 0.467 32.383 32.500 -0.974 0.000 0.810 117 K HN 0.462 nan 8.250 nan 0.000 0.506 118 N N 1.355 119.756 118.700 -0.499 0.000 2.399 118 N HA 0.369 5.105 4.740 -0.007 0.000 0.280 118 N C -1.955 173.567 175.510 0.019 0.000 1.008 118 N CA -0.343 52.614 53.050 -0.155 0.000 0.894 118 N CB 1.364 39.795 38.487 -0.094 0.000 1.273 118 N HN 0.124 nan 8.380 nan 0.000 0.486 119 F N 1.978 121.911 119.950 -0.029 0.000 2.588 119 F HA 0.617 5.139 4.527 -0.007 0.000 0.310 119 F C -1.146 174.721 175.800 0.111 0.000 1.082 119 F CA -0.863 57.176 58.000 0.064 0.000 0.929 119 F CB 1.507 40.630 39.000 0.205 0.000 1.254 119 F HN 0.262 nan 8.300 nan 0.000 0.455 120 I N 5.889 126.219 120.570 -0.400 0.000 2.439 120 I HA 0.269 4.435 4.170 -0.007 0.000 0.285 120 I C -1.579 174.297 176.117 -0.402 0.000 1.021 120 I CA -0.729 60.419 61.300 -0.253 0.000 1.091 120 I CB 1.774 39.658 38.000 -0.192 0.000 1.242 120 I HN 0.394 nan 8.210 nan 0.000 0.439 121 F N 5.024 124.797 119.950 -0.296 0.000 2.469 121 F HA 0.442 4.965 4.527 -0.008 0.000 0.332 121 F C 0.299 175.969 175.800 -0.217 0.000 1.103 121 F CA -0.737 57.124 58.000 -0.232 0.000 0.979 121 F CB 1.846 40.889 39.000 0.070 0.000 1.137 121 F HN 0.270 nan 8.300 nan 0.000 0.463 122 S N 4.312 119.414 115.700 -0.997 0.000 2.503 122 S HA 0.204 4.669 4.470 -0.007 0.000 0.317 122 S C 0.203 173.867 174.600 -1.561 0.000 1.162 122 S CA -0.084 57.486 58.200 -1.050 0.000 1.124 122 S CB -0.026 62.828 63.200 -0.578 0.000 1.207 122 S HN 0.701 nan 8.310 nan 0.000 0.538 123 S N 2.593 117.546 115.700 -1.244 0.000 2.677 123 S HA 0.791 5.257 4.470 -0.007 0.000 0.290 123 S C -0.116 174.098 174.600 -0.643 0.000 1.124 123 S CA -0.547 57.167 58.200 -0.811 0.000 1.017 123 S CB 1.445 64.424 63.200 -0.368 0.000 1.215 123 S HN 0.555 nan 8.310 nan 0.000 0.524 124 S N -1.199 114.280 115.700 -0.369 0.000 2.550 124 S HA 0.607 5.073 4.470 -0.007 0.000 0.270 124 S C 0.289 174.737 174.600 -0.254 0.000 1.145 124 S CA 0.016 58.066 58.200 -0.251 0.000 0.852 124 S CB 1.080 64.175 63.200 -0.175 0.000 1.119 124 S HN 1.030 nan 8.310 nan 0.000 0.465 125 A N 2.109 124.737 122.820 -0.320 0.000 2.225 125 A HA 0.025 4.340 4.320 -0.007 0.000 0.215 125 A C 2.000 179.521 177.584 -0.106 0.000 1.164 125 A CA 2.154 54.032 52.037 -0.264 0.000 0.710 125 A CB -1.112 17.482 19.000 -0.677 0.000 0.780 125 A HN 0.877 nan 8.150 nan 0.000 0.473 126 T N -0.247 114.225 114.554 -0.137 0.000 2.881 126 T HA -0.127 4.219 4.350 -0.007 0.000 0.270 126 T C 1.816 176.409 174.700 -0.178 0.000 1.068 126 T CA 1.985 64.016 62.100 -0.115 0.000 1.131 126 T CB -0.766 68.059 68.868 -0.072 0.000 0.871 126 T HN 0.741 nan 8.240 nan 0.000 0.479 127 V N -1.163 118.589 119.914 -0.271 0.000 2.867 127 V HA -0.079 4.037 4.120 -0.007 0.000 0.260 127 V C 1.932 177.793 176.094 -0.389 0.000 1.099 127 V CA 1.341 63.440 62.300 -0.334 0.000 1.122 127 V CB -1.483 30.111 31.823 -0.383 0.000 0.708 127 V HN 0.532 nan 8.190 nan 0.000 0.490 128 Y N 2.361 122.483 120.300 -0.298 0.000 2.516 128 Y HA 0.437 4.982 4.550 -0.008 0.000 0.291 128 Y C 2.044 177.731 175.900 -0.355 0.000 1.131 128 Y CA 0.614 58.463 58.100 -0.417 0.000 1.281 128 Y CB -0.706 37.194 38.460 -0.933 0.000 1.013 128 Y HN 0.600 nan 8.280 nan 0.000 0.554 129 G N 0.403 109.115 108.800 -0.147 0.000 2.562 129 G HA2 -0.362 3.594 3.960 -0.007 0.000 0.250 129 G HA3 -0.362 3.594 3.960 -0.007 0.000 0.250 129 G C -0.536 174.307 174.900 -0.096 0.000 1.269 129 G CA -0.012 45.023 45.100 -0.107 0.000 0.919 129 G HN 0.302 nan 8.290 nan 0.000 0.574 130 D N 1.213 121.579 120.400 -0.056 0.000 2.608 130 D HA 0.217 4.853 4.640 -0.007 0.000 0.224 130 D C 0.311 176.594 176.300 -0.028 0.000 1.123 130 D CA -0.259 53.729 54.000 -0.021 0.000 1.030 130 D CB -0.729 40.070 40.800 -0.002 0.000 1.093 130 D HN 0.427 nan 8.370 nan 0.000 0.497 131 N N 2.780 121.458 118.700 -0.037 0.000 2.414 131 N HA 0.144 4.880 4.740 -0.007 0.000 0.256 131 N C -1.666 173.892 175.510 0.080 0.000 1.029 131 N CA -1.586 51.441 53.050 -0.038 0.000 0.948 131 N CB 1.807 40.200 38.487 -0.157 0.000 1.102 131 N HN 0.206 nan 8.380 nan 0.000 0.496 132 P HA -0.030 nan 4.420 nan 0.000 0.222 132 P C -0.412 176.894 177.300 0.010 0.000 1.153 132 P CA 0.875 63.983 63.100 0.014 0.000 0.798 132 P CB 0.426 32.115 31.700 -0.017 0.000 0.796 133 K N 1.874 122.259 120.400 -0.025 0.000 2.349 133 K HA 0.315 4.631 4.320 -0.007 0.000 0.289 133 K C 0.564 177.266 176.600 0.170 0.000 1.064 133 K CA -0.055 56.233 56.287 0.002 0.000 0.947 133 K CB 0.302 32.675 32.500 -0.212 0.000 1.007 133 K HN 0.239 nan 8.250 nan 0.000 0.478 134 I N 0.560 121.122 120.570 -0.013 0.000 2.730 134 I HA 0.556 4.722 4.170 -0.007 0.000 0.298 134 I C -2.583 173.322 176.117 -0.354 0.000 1.089 134 I CA -2.753 58.380 61.300 -0.278 0.000 1.041 134 I CB 2.060 39.660 38.000 -0.667 0.000 1.235 134 I HN 0.359 nan 8.210 nan 0.000 0.423 135 P HA 0.225 nan 4.420 nan 0.000 0.274 135 P C -1.347 175.821 177.300 -0.219 0.000 1.246 135 P CA 0.091 62.817 63.100 -0.624 0.000 0.795 135 P CB 0.332 31.763 31.700 -0.448 0.000 1.006 136 Y N -0.551 119.515 120.300 -0.391 0.000 2.377 136 Y HA 0.271 4.817 4.550 -0.006 0.000 0.330 136 Y C 0.748 176.169 175.900 -0.799 0.000 1.108 136 Y CA -0.784 56.925 58.100 -0.651 0.000 1.308 136 Y CB 0.305 38.269 38.460 -0.828 0.000 1.216 136 Y HN -0.032 nan 8.280 nan 0.000 0.518 137 V N 3.804 122.990 119.914 -1.213 0.000 2.680 137 V HA 0.208 4.324 4.120 -0.007 0.000 0.309 137 V C 0.580 176.430 176.094 -0.406 0.000 1.052 137 V CA -0.957 60.898 62.300 -0.743 0.000 0.908 137 V CB 1.962 33.268 31.823 -0.862 0.000 1.001 137 V HN 0.676 nan 8.190 nan 0.000 0.431 138 E N 1.425 121.593 120.200 -0.053 0.000 2.219 138 E HA -0.181 4.165 4.350 -0.007 0.000 0.198 138 E C 1.982 178.618 176.600 0.061 0.000 0.998 138 E CA 1.514 57.968 56.400 0.090 0.000 0.818 138 E CB -0.095 29.625 29.700 0.033 0.000 0.741 138 E HN 0.848 nan 8.360 nan 0.000 0.477 139 S N -0.055 115.647 115.700 0.003 0.000 2.561 139 S HA -0.010 4.456 4.470 -0.007 0.000 0.225 139 S C 0.418 175.165 174.600 0.246 0.000 0.977 139 S CA -0.135 58.118 58.200 0.088 0.000 0.926 139 S CB -0.172 63.073 63.200 0.075 0.000 0.769 139 S HN -0.040 nan 8.310 nan 0.000 0.533 140 F N 3.859 123.869 119.950 0.100 0.000 2.471 140 F HA 0.464 4.988 4.527 -0.006 0.000 0.353 140 F C -1.929 173.913 175.800 0.071 0.000 1.113 140 F CA -3.322 54.725 58.000 0.078 0.000 1.262 140 F CB -0.484 38.568 39.000 0.087 0.000 1.146 140 F HN 0.044 nan 8.300 nan 0.000 0.578 141 P HA 0.134 nan 4.420 nan 0.000 0.274 141 P C -0.272 177.067 177.300 0.065 0.000 1.231 141 P CA -0.344 62.805 63.100 0.082 0.000 0.790 141 P CB 0.338 32.049 31.700 0.019 0.000 0.951 142 T N -0.844 113.699 114.554 -0.019 0.000 2.813 142 T HA 0.507 4.853 4.350 -0.007 0.000 0.297 142 T C 0.795 175.452 174.700 -0.070 0.000 1.036 142 T CA -0.141 61.906 62.100 -0.089 0.000 1.044 142 T CB 0.608 69.381 68.868 -0.158 0.000 0.993 142 T HN 0.522 nan 8.240 nan 0.000 0.535 143 G N -0.275 108.470 108.800 -0.092 0.000 3.175 143 G HA2 0.578 4.534 3.960 -0.007 0.000 0.153 143 G HA3 0.578 4.534 3.960 -0.007 0.000 0.153 143 G C -0.906 173.949 174.900 -0.075 0.000 1.216 143 G CA -0.761 44.294 45.100 -0.077 0.000 0.943 143 G HN 0.795 nan 8.290 nan 0.000 0.611 144 T N 2.619 117.136 114.554 -0.062 0.000 2.864 144 T HA 0.528 4.873 4.350 -0.007 0.000 0.310 144 T C -2.585 172.087 174.700 -0.046 0.000 1.040 144 T CA -0.594 61.477 62.100 -0.049 0.000 0.977 144 T CB 1.681 70.529 68.868 -0.033 0.000 0.976 144 T HN 0.129 nan 8.240 nan 0.000 0.459 145 P HA 0.143 nan 4.420 nan 0.000 0.267 145 P C 0.727 178.017 177.300 -0.017 0.000 1.200 145 P CA -0.219 62.853 63.100 -0.047 0.000 0.772 145 P CB 0.674 32.331 31.700 -0.071 0.000 0.855 146 Q N 0.047 119.845 119.800 -0.004 0.000 2.424 146 Q HA 0.063 4.399 4.340 -0.007 0.000 0.204 146 Q C 0.625 176.632 176.000 0.012 0.000 0.933 146 Q CA 0.636 56.444 55.803 0.008 0.000 0.929 146 Q CB 0.036 28.783 28.738 0.014 0.000 1.037 146 Q HN 0.610 nan 8.270 nan 0.000 0.511 147 S N -1.377 114.329 115.700 0.011 0.000 2.638 147 S HA 0.493 4.959 4.470 -0.007 0.000 0.302 147 S C -2.285 172.306 174.600 -0.015 0.000 1.096 147 S CA -1.442 56.758 58.200 -0.000 0.000 0.953 147 S CB 2.252 65.459 63.200 0.011 0.000 1.107 147 S HN -0.266 nan 8.310 nan 0.000 0.503 148 P HA -0.054 nan 4.420 nan 0.000 0.218 148 P C 1.102 178.268 177.300 -0.223 0.000 1.149 148 P CA 0.854 63.859 63.100 -0.158 0.000 0.817 148 P CB -0.192 31.369 31.700 -0.231 0.000 0.785 149 Y N 0.903 121.050 120.300 -0.255 0.000 2.114 149 Y HA -0.130 4.416 4.550 -0.007 0.000 0.284 149 Y C 2.427 178.299 175.900 -0.047 0.000 1.143 149 Y CA 2.187 60.213 58.100 -0.123 0.000 1.135 149 Y CB -1.229 37.153 38.460 -0.131 0.000 0.980 149 Y HN -0.120 nan 8.280 nan 0.000 0.499 150 G N 0.280 108.958 108.800 -0.203 0.000 2.418 150 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.217 150 G HA3 -0.258 3.697 3.960 -0.007 0.000 0.217 150 G C 1.703 176.478 174.900 -0.208 0.000 1.158 150 G CA 1.004 45.937 45.100 -0.278 0.000 0.771 150 G HN 0.407 nan 8.290 nan 0.000 0.545 151 K N 0.848 121.192 120.400 -0.093 0.000 2.057 151 K HA -0.101 4.215 4.320 -0.007 0.000 0.207 151 K C 3.032 179.654 176.600 0.036 0.000 1.049 151 K CA 1.492 57.782 56.287 0.006 0.000 0.931 151 K CB -0.187 32.393 32.500 0.134 0.000 0.714 151 K HN 0.471 nan 8.250 nan 0.000 0.440 152 S N 1.217 116.906 115.700 -0.019 0.000 2.383 152 S HA -0.135 4.331 4.470 -0.007 0.000 0.229 152 S C 1.861 176.466 174.600 0.007 0.000 1.030 152 S CA 0.940 59.165 58.200 0.043 0.000 1.002 152 S CB -0.093 63.089 63.200 -0.031 0.000 0.829 152 S HN 0.090 nan 8.310 nan 0.000 0.467 153 K N 1.048 121.373 120.400 -0.125 0.000 2.025 153 K HA 0.117 4.432 4.320 -0.007 0.000 0.207 153 K C 2.143 178.747 176.600 0.007 0.000 1.049 153 K CA 1.008 57.264 56.287 -0.052 0.000 0.933 153 K CB -1.092 31.244 32.500 -0.274 0.000 0.714 153 K HN 0.440 nan 8.250 nan 0.000 0.438 154 L N 1.078 122.261 121.223 -0.067 0.000 2.093 154 L HA -0.049 4.286 4.340 -0.007 0.000 0.208 154 L C 2.181 179.025 176.870 -0.043 0.000 1.085 154 L CA 1.465 56.265 54.840 -0.067 0.000 0.755 154 L CB -0.394 41.611 42.059 -0.090 0.000 0.904 154 L HN 0.127 nan 8.230 nan 0.000 0.435 155 M N -1.883 117.709 119.600 -0.015 0.000 2.108 155 M HA -0.218 4.258 4.480 -0.007 0.000 0.261 155 M C 2.095 178.358 176.300 -0.063 0.000 1.066 155 M CA 1.707 56.995 55.300 -0.021 0.000 1.107 155 M CB -0.402 32.219 32.600 0.036 0.000 1.356 155 M HN 0.154 nan 8.290 nan 0.000 0.406 156 V N 0.367 120.240 119.914 -0.068 0.000 2.343 156 V HA -0.251 3.864 4.120 -0.007 0.000 0.247 156 V C 2.086 178.037 176.094 -0.238 0.000 1.051 156 V CA 1.837 64.014 62.300 -0.204 0.000 1.036 156 V CB -0.753 30.868 31.823 -0.337 0.000 0.654 156 V HN 0.481 nan 8.190 nan 0.000 0.451 157 E N -0.243 119.890 120.200 -0.112 0.000 2.085 157 E HA -0.304 4.041 4.350 -0.007 0.000 0.194 157 E C 2.319 178.855 176.600 -0.107 0.000 0.994 157 E CA 1.590 57.948 56.400 -0.070 0.000 0.801 157 E CB -0.157 29.534 29.700 -0.016 0.000 0.743 157 E HN 0.692 nan 8.360 nan 0.000 0.453 158 Q N 0.204 119.941 119.800 -0.106 0.000 2.079 158 Q HA -0.106 4.230 4.340 -0.007 0.000 0.200 158 Q C 2.280 178.199 176.000 -0.136 0.000 0.974 158 Q CA 0.927 56.665 55.803 -0.109 0.000 0.840 158 Q CB -0.026 28.657 28.738 -0.091 0.000 0.898 158 Q HN 0.314 nan 8.270 nan 0.000 0.430 159 I N 0.544 121.020 120.570 -0.157 0.000 2.252 159 I HA -0.283 3.882 4.170 -0.007 0.000 0.245 159 I C 2.088 178.060 176.117 -0.240 0.000 1.102 159 I CA 0.992 62.178 61.300 -0.189 0.000 1.385 159 I CB -0.136 37.749 38.000 -0.192 0.000 1.064 159 I HN 0.211 nan 8.210 nan 0.000 0.414 160 L N -0.106 120.964 121.223 -0.253 0.000 2.046 160 L HA -0.223 4.112 4.340 -0.007 0.000 0.208 160 L C 2.601 179.339 176.870 -0.220 0.000 1.077 160 L CA 1.572 56.249 54.840 -0.271 0.000 0.747 160 L CB -0.925 41.011 42.059 -0.204 0.000 0.896 160 L HN 0.273 nan 8.230 nan 0.000 0.432 161 T N -1.041 113.413 114.554 -0.166 0.000 2.708 161 T HA -0.178 4.167 4.350 -0.007 0.000 0.266 161 T C 1.455 176.060 174.700 -0.158 0.000 1.037 161 T CA 1.502 63.518 62.100 -0.139 0.000 1.146 161 T CB -0.215 68.587 68.868 -0.109 0.000 0.865 161 T HN 0.293 nan 8.240 nan 0.000 0.435 162 D N 0.800 121.100 120.400 -0.167 0.000 2.178 162 D HA -0.017 4.619 4.640 -0.007 0.000 0.202 162 D C 2.011 178.182 176.300 -0.215 0.000 0.974 162 D CA 0.404 54.305 54.000 -0.165 0.000 0.841 162 D CB -0.403 40.304 40.800 -0.154 0.000 0.953 162 D HN 0.197 nan 8.370 nan 0.000 0.478 163 L N 0.816 121.864 121.223 -0.292 0.000 2.017 163 L HA -0.147 4.188 4.340 -0.007 0.000 0.208 163 L C 2.080 178.691 176.870 -0.431 0.000 1.073 163 L CA 1.742 56.330 54.840 -0.421 0.000 0.745 163 L CB -0.610 41.079 42.059 -0.616 0.000 0.894 163 L HN -0.095 nan 8.230 nan 0.000 0.432 164 Q N 0.257 119.852 119.800 -0.342 0.000 2.124 164 Q HA -0.289 4.047 4.340 -0.007 0.000 0.202 164 Q C 2.316 178.225 176.000 -0.152 0.000 0.977 164 Q CA 2.066 57.735 55.803 -0.222 0.000 0.850 164 Q CB -0.196 28.472 28.738 -0.116 0.000 0.901 164 Q HN 0.659 nan 8.270 nan 0.000 0.429 165 K N -0.490 119.822 120.400 -0.146 0.000 2.097 165 K HA -0.101 4.214 4.320 -0.007 0.000 0.206 165 K C 1.756 178.294 176.600 -0.104 0.000 1.049 165 K CA 1.230 57.454 56.287 -0.105 0.000 0.933 165 K CB -0.067 32.375 32.500 -0.098 0.000 0.717 165 K HN 0.161 nan 8.250 nan 0.000 0.442 166 A N 0.182 122.915 122.820 -0.145 0.000 2.072 166 A HA 0.006 4.321 4.320 -0.007 0.000 0.216 166 A C 0.576 178.089 177.584 -0.120 0.000 1.156 166 A CA 0.590 52.549 52.037 -0.130 0.000 0.701 166 A CB 0.259 19.166 19.000 -0.154 0.000 0.816 166 A HN 0.296 nan 8.150 nan 0.000 0.458 167 Q N -0.591 119.116 119.800 -0.156 0.000 3.122 167 Q HA 0.181 4.517 4.340 -0.007 0.000 0.282 167 Q C -2.358 173.656 176.000 0.024 0.000 0.947 167 Q CA -1.585 54.168 55.803 -0.082 0.000 0.812 167 Q CB 1.177 29.779 28.738 -0.226 0.000 1.333 167 Q HN 0.352 nan 8.270 nan 0.000 0.430 168 P HA -0.172 nan 4.420 nan 0.000 0.229 168 P C 0.585 177.951 177.300 0.110 0.000 1.150 168 P CA 1.221 64.351 63.100 0.050 0.000 0.765 168 P CB 0.239 31.951 31.700 0.020 0.000 0.783 169 D N -2.831 117.670 120.400 0.168 0.000 2.347 169 D HA -0.103 4.532 4.640 -0.007 0.000 0.213 169 D C 0.304 176.726 176.300 0.203 0.000 0.985 169 D CA -0.165 53.930 54.000 0.158 0.000 0.879 169 D CB -0.799 40.066 40.800 0.107 0.000 0.919 169 D HN 0.079 nan 8.370 nan 0.000 0.526 170 W N 1.472 122.766 121.300 -0.010 0.000 2.170 170 W HA 0.345 5.001 4.660 -0.006 0.000 0.336 170 W C 0.726 177.257 176.519 0.019 0.000 1.283 170 W CA -0.426 56.918 57.345 -0.002 0.000 1.224 170 W CB 0.919 30.356 29.460 -0.038 0.000 1.132 170 W HN -0.234 nan 8.180 nan 0.000 0.571 171 S N 4.535 120.367 115.700 0.219 0.000 2.474 171 S HA 0.668 5.134 4.470 -0.007 0.000 0.321 171 S C -0.946 173.817 174.600 0.272 0.000 1.080 171 S CA -0.588 57.757 58.200 0.241 0.000 1.106 171 S CB -0.277 63.075 63.200 0.254 0.000 0.984 171 S HN 0.333 nan 8.310 nan 0.000 0.464 172 I N 4.139 124.828 120.570 0.198 0.000 2.447 172 I HA 0.498 4.663 4.170 -0.007 0.000 0.287 172 I C -0.013 176.235 176.117 0.218 0.000 1.023 172 I CA -0.781 60.687 61.300 0.281 0.000 1.083 172 I CB 1.805 39.953 38.000 0.248 0.000 1.245 172 I HN 0.733 nan 8.210 nan 0.000 0.434 173 A N 7.937 130.924 122.820 0.279 0.000 2.274 173 A HA 0.735 5.050 4.320 -0.007 0.000 0.309 173 A C -0.552 177.152 177.584 0.200 0.000 1.226 173 A CA -0.428 51.762 52.037 0.256 0.000 0.853 173 A CB 0.429 19.557 19.000 0.213 0.000 1.146 173 A HN 0.721 nan 8.150 nan 0.000 0.518 174 L N 4.127 125.448 121.223 0.164 0.000 2.272 174 L HA 0.316 4.652 4.340 -0.007 0.000 0.284 174 L C -0.770 176.145 176.870 0.075 0.000 1.045 174 L CA -0.121 54.804 54.840 0.141 0.000 0.842 174 L CB 0.552 42.671 42.059 0.099 0.000 1.224 174 L HN 0.574 nan 8.230 nan 0.000 0.430 175 L N 4.617 125.837 121.223 -0.004 0.000 2.268 175 L HA 0.393 4.729 4.340 -0.007 0.000 0.289 175 L C 0.312 177.127 176.870 -0.092 0.000 1.064 175 L CA -0.406 54.436 54.840 0.004 0.000 0.824 175 L CB 0.416 42.470 42.059 -0.007 0.000 1.202 175 L HN 0.556 nan 8.230 nan 0.000 0.433 176 R N 3.232 123.774 120.500 0.070 0.000 2.220 176 R HA 0.295 4.631 4.340 -0.007 0.000 0.340 176 R C -0.959 175.525 176.300 0.307 0.000 1.076 176 R CA -0.531 55.598 56.100 0.048 0.000 0.920 176 R CB 0.218 30.587 30.300 0.114 0.000 1.062 176 R HN 0.304 nan 8.270 nan 0.000 0.469 177 Y N 2.331 122.683 120.300 0.086 0.000 2.301 177 Y HA 0.165 4.711 4.550 -0.007 0.000 0.328 177 Y C 0.922 176.861 175.900 0.065 0.000 1.242 177 Y CA -1.116 57.097 58.100 0.190 0.000 1.323 177 Y CB 0.120 38.667 38.460 0.145 0.000 1.266 177 Y HN 0.357 nan 8.280 nan 0.000 0.527 178 F N 0.339 120.506 119.950 0.361 0.000 2.557 178 F HA 0.247 4.769 4.527 -0.008 0.000 0.203 178 F C 0.255 176.179 175.800 0.207 0.000 1.189 178 F CA -0.264 57.901 58.000 0.275 0.000 0.935 178 F CB -0.248 38.882 39.000 0.217 0.000 1.191 178 F HN 0.254 nan 8.300 nan 0.000 0.665 179 N N 0.889 119.748 118.700 0.264 0.000 2.626 179 N HA 0.333 5.068 4.740 -0.007 0.000 0.242 179 N C -2.878 172.785 175.510 0.256 0.000 1.005 179 N CA -1.492 51.660 53.050 0.171 0.000 0.905 179 N CB 1.110 39.527 38.487 -0.117 0.000 1.128 179 N HN -0.120 nan 8.380 nan 0.000 0.512 180 P HA 0.156 nan 4.420 nan 0.000 0.281 180 P C -0.501 176.966 177.300 0.278 0.000 1.252 180 P CA -0.354 62.864 63.100 0.196 0.000 0.778 180 P CB 1.028 32.773 31.700 0.076 0.000 0.895 181 V N -0.222 119.812 119.914 0.200 0.000 3.181 181 V HA 0.995 5.110 4.120 -0.007 0.000 0.307 181 V C 0.042 176.114 176.094 -0.036 0.000 1.310 181 V CA -0.356 62.048 62.300 0.173 0.000 1.067 181 V CB 1.203 33.112 31.823 0.143 0.000 1.081 181 V HN 0.925 nan 8.190 nan 0.000 0.453 182 G N -0.643 108.111 108.800 -0.077 0.000 2.685 182 G HA2 0.525 4.481 3.960 -0.007 0.000 0.387 182 G HA3 0.525 4.481 3.960 -0.007 0.000 0.387 182 G C -0.379 174.429 174.900 -0.154 0.000 1.324 182 G CA -0.110 44.775 45.100 -0.359 0.000 0.878 182 G HN 2.782 nan 8.290 nan 0.000 0.527 183 A N -1.226 121.528 122.820 -0.109 0.000 2.602 183 A HA 0.761 5.077 4.320 -0.007 0.000 0.290 183 A C -0.244 177.518 177.584 0.296 0.000 1.114 183 A CA 0.222 52.317 52.037 0.097 0.000 0.683 183 A CB 1.137 20.202 19.000 0.109 0.000 1.281 183 A HN 1.884 nan 8.150 nan 0.000 0.416 184 H N 1.247 120.535 119.070 0.364 0.000 2.972 184 H HA 0.086 4.637 4.556 -0.007 0.000 0.343 184 H C -1.473 173.997 175.328 0.236 0.000 1.054 184 H CA -0.246 55.970 56.048 0.281 0.000 1.412 184 H CB 1.241 31.082 29.762 0.133 0.000 1.385 184 H HN 0.281 nan 8.280 nan 0.000 0.600 185 P HA -0.166 nan 4.420 nan 0.000 0.221 185 P C 1.399 178.893 177.300 0.325 0.000 1.145 185 P CA 1.560 64.721 63.100 0.102 0.000 0.795 185 P CB 0.042 31.699 31.700 -0.071 0.000 0.775 186 S N -1.223 114.802 115.700 0.541 0.000 2.423 186 S HA 0.079 4.545 4.470 -0.007 0.000 0.231 186 S C 1.865 176.669 174.600 0.340 0.000 1.014 186 S CA 1.027 59.486 58.200 0.432 0.000 0.965 186 S CB -1.548 61.861 63.200 0.347 0.000 0.785 186 S HN 0.315 nan 8.310 nan 0.000 0.495 187 G N 0.879 109.890 108.800 0.351 0.000 2.157 187 G HA2 -0.202 3.753 3.960 -0.007 0.000 0.248 187 G HA3 -0.202 3.753 3.960 -0.007 0.000 0.248 187 G C 0.266 175.350 174.900 0.307 0.000 0.979 187 G CA 0.374 45.571 45.100 0.162 0.000 0.650 187 G HN 0.531 nan 8.290 nan 0.000 0.529 188 D N -0.378 120.163 120.400 0.235 0.000 2.398 188 D HA 0.334 4.970 4.640 -0.007 0.000 0.210 188 D C 0.985 177.247 176.300 -0.063 0.000 1.094 188 D CA 0.409 54.500 54.000 0.152 0.000 0.839 188 D CB 0.314 41.169 40.800 0.092 0.000 0.963 188 D HN 0.487 nan 8.370 nan 0.000 0.506 189 M N -0.249 119.208 119.600 -0.238 0.000 2.433 189 M HA 0.530 5.005 4.480 -0.007 0.000 0.290 189 M C -0.733 174.965 176.300 -1.004 0.000 1.173 189 M CA -0.434 54.507 55.300 -0.599 0.000 0.905 189 M CB 2.815 35.153 32.600 -0.437 0.000 1.692 189 M HN 0.053 nan 8.290 nan 0.000 0.462 190 G N 1.377 109.309 108.800 -1.447 0.000 2.340 190 G HA2 0.200 4.155 3.960 -0.007 0.000 0.299 190 G HA3 0.200 4.155 3.960 -0.007 0.000 0.299 190 G C -2.046 172.506 174.900 -0.580 0.000 1.291 190 G CA -0.752 43.628 45.100 -1.199 0.000 0.841 190 G HN 0.658 nan 8.290 nan 0.000 0.500 191 E N -0.105 119.836 120.200 -0.431 0.000 2.316 191 E HA 0.367 4.712 4.350 -0.007 0.000 0.275 191 E C -1.105 175.553 176.600 0.096 0.000 1.029 191 E CA -0.209 55.916 56.400 -0.457 0.000 0.871 191 E CB 0.980 30.084 29.700 -0.993 0.000 1.022 191 E HN 0.295 nan 8.360 nan 0.000 0.418 192 D N 6.097 126.590 120.400 0.155 0.000 2.607 192 D HA 0.263 4.899 4.640 -0.007 0.000 0.318 192 D C -2.436 173.941 176.300 0.128 0.000 1.212 192 D CA -1.946 52.200 54.000 0.245 0.000 0.861 192 D CB 0.603 41.641 40.800 0.397 0.000 1.064 192 D HN 0.232 nan 8.370 nan 0.000 0.500 193 P HA 0.166 nan 4.420 nan 0.000 0.271 193 P C -0.467 176.858 177.300 0.042 0.000 1.218 193 P CA -0.313 62.812 63.100 0.042 0.000 0.780 193 P CB 0.801 32.511 31.700 0.017 0.000 0.901 194 Q N 1.066 120.893 119.800 0.044 0.000 2.271 194 Q HA 0.528 4.863 4.340 -0.007 0.000 0.258 194 Q C 0.973 176.990 176.000 0.029 0.000 0.936 194 Q CA 0.134 55.959 55.803 0.036 0.000 0.909 194 Q CB 1.469 30.233 28.738 0.043 0.000 1.253 194 Q HN 0.893 nan 8.270 nan 0.000 0.440 195 G N 2.214 111.024 108.800 0.016 0.000 2.553 195 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.242 195 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.242 195 G C -0.259 174.648 174.900 0.011 0.000 1.277 195 G CA -0.649 44.461 45.100 0.016 0.000 0.910 195 G HN 0.584 nan 8.290 nan 0.000 0.576 196 I N 3.348 123.939 120.570 0.034 0.000 2.517 196 I HA 0.250 4.415 4.170 -0.007 0.000 0.285 196 I C -1.570 174.597 176.117 0.084 0.000 1.106 196 I CA -1.297 60.036 61.300 0.056 0.000 1.402 196 I CB 0.914 38.982 38.000 0.113 0.000 1.399 196 I HN 0.243 nan 8.210 nan 0.000 0.535 197 P HA 0.179 nan 4.420 nan 0.000 0.276 197 P C -0.494 176.926 177.300 0.199 0.000 1.230 197 P CA -0.177 62.989 63.100 0.109 0.000 0.776 197 P CB 0.593 32.333 31.700 0.067 0.000 0.888 198 N N 1.022 119.806 118.700 0.140 0.000 2.415 198 N HA -0.029 4.707 4.740 -0.007 0.000 0.176 198 N C 0.088 175.693 175.510 0.159 0.000 1.042 198 N CA 0.331 53.468 53.050 0.144 0.000 0.902 198 N CB -0.168 38.368 38.487 0.082 0.000 0.986 198 N HN 0.482 nan 8.380 nan 0.000 0.447 199 N N 0.146 118.931 118.700 0.142 0.000 2.495 199 N HA 0.172 4.908 4.740 -0.007 0.000 0.280 199 N C 0.568 176.160 175.510 0.136 0.000 1.168 199 N CA -0.615 52.521 53.050 0.143 0.000 0.978 199 N CB 1.590 40.157 38.487 0.132 0.000 1.191 199 N HN -0.067 nan 8.380 nan 0.000 0.497 200 L N 1.426 122.718 121.223 0.116 0.000 1.970 200 L HA -0.105 4.230 4.340 -0.007 0.000 0.212 200 L C 2.037 178.907 176.870 0.000 0.000 1.071 200 L CA 1.792 56.654 54.840 0.036 0.000 0.751 200 L CB -0.493 41.584 42.059 0.029 0.000 0.889 200 L HN 0.725 nan 8.230 nan 0.000 0.432 201 M N -0.039 119.564 119.600 0.004 0.000 2.073 201 M HA -0.115 4.361 4.480 -0.007 0.000 0.258 201 M C -0.817 175.459 176.300 -0.040 0.000 1.070 201 M CA 2.364 57.648 55.300 -0.027 0.000 1.103 201 M CB -1.280 31.340 32.600 0.034 0.000 1.321 201 M HN 0.175 nan 8.290 nan 0.000 0.405 202 P HA -0.176 nan 4.420 nan 0.000 0.218 202 P C 1.278 178.555 177.300 -0.038 0.000 1.149 202 P CA 1.428 64.527 63.100 -0.001 0.000 0.817 202 P CB -0.480 31.224 31.700 0.006 0.000 0.785 203 Y N 0.738 120.982 120.300 -0.094 0.000 2.145 203 Y HA -0.146 4.400 4.550 -0.007 0.000 0.286 203 Y C 2.431 178.220 175.900 -0.185 0.000 1.145 203 Y CA 1.324 59.361 58.100 -0.105 0.000 1.148 203 Y CB -1.022 37.387 38.460 -0.085 0.000 0.981 203 Y HN -0.237 nan 8.280 nan 0.000 0.507 204 I N -0.366 120.180 120.570 -0.040 0.000 2.208 204 I HA -0.374 3.791 4.170 -0.007 0.000 0.245 204 I C 2.597 178.384 176.117 -0.550 0.000 1.097 204 I CA 1.290 62.403 61.300 -0.312 0.000 1.363 204 I CB -0.708 36.968 38.000 -0.540 0.000 1.051 204 I HN 0.307 nan 8.210 nan 0.000 0.413 205 A N -0.019 122.471 122.820 -0.551 0.000 1.940 205 A HA -0.263 4.053 4.320 -0.007 0.000 0.219 205 A C 2.228 179.774 177.584 -0.063 0.000 1.176 205 A CA 1.582 53.439 52.037 -0.300 0.000 0.631 205 A CB -0.555 18.473 19.000 0.045 0.000 0.814 205 A HN 0.501 nan 8.150 nan 0.000 0.446 206 Q N -0.737 118.971 119.800 -0.154 0.000 2.230 206 Q HA -0.047 4.289 4.340 -0.007 0.000 0.202 206 Q C 2.059 177.972 176.000 -0.145 0.000 0.963 206 Q CA 1.223 56.929 55.803 -0.162 0.000 0.866 206 Q CB -0.167 28.404 28.738 -0.280 0.000 0.931 206 Q HN 0.521 nan 8.270 nan 0.000 0.452 207 V N 0.697 120.513 119.914 -0.163 0.000 2.379 207 V HA -0.216 3.899 4.120 -0.007 0.000 0.245 207 V C 2.217 178.292 176.094 -0.033 0.000 1.044 207 V CA 1.777 64.028 62.300 -0.081 0.000 1.036 207 V CB -0.715 31.095 31.823 -0.022 0.000 0.664 207 V HN 0.353 nan 8.190 nan 0.000 0.453 208 A N -0.687 122.111 122.820 -0.037 0.000 1.930 208 A HA -0.160 4.156 4.320 -0.007 0.000 0.217 208 A C 2.366 180.070 177.584 0.200 0.000 1.175 208 A CA 1.859 53.915 52.037 0.032 0.000 0.627 208 A CB -0.671 18.347 19.000 0.031 0.000 0.815 208 A HN 0.318 nan 8.150 nan 0.000 0.443 209 V N -0.764 119.316 119.914 0.276 0.000 3.141 209 V HA 0.189 4.305 4.120 -0.007 0.000 0.265 209 V C 1.614 177.773 176.094 0.109 0.000 1.126 209 V CA 1.818 64.272 62.300 0.258 0.000 1.141 209 V CB -0.302 31.605 31.823 0.140 0.000 0.743 209 V HN 1.269 nan 8.190 nan 0.000 0.492 210 G N -0.157 108.677 108.800 0.056 0.000 2.163 210 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.213 210 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.213 210 G C 0.907 175.800 174.900 -0.012 0.000 0.991 210 G CA 0.512 45.624 45.100 0.020 0.000 0.653 210 G HN 0.462 nan 8.290 nan 0.000 0.518 211 R N -0.023 120.455 120.500 -0.035 0.000 2.100 211 R HA 0.222 4.558 4.340 -0.007 0.000 0.220 211 R C 1.325 177.580 176.300 -0.076 0.000 1.091 211 R CA 0.857 56.919 56.100 -0.063 0.000 0.986 211 R CB 0.060 30.305 30.300 -0.092 0.000 0.888 211 R HN 0.462 nan 8.270 nan 0.000 0.444 212 R N -0.549 119.895 120.500 -0.093 0.000 2.873 212 R HA 0.141 4.477 4.340 -0.007 0.000 0.264 212 R C -0.276 176.017 176.300 -0.011 0.000 1.026 212 R CA -0.595 55.458 56.100 -0.078 0.000 1.002 212 R CB 1.226 31.403 30.300 -0.205 0.000 1.174 212 R HN -0.032 nan 8.270 nan 0.000 0.488 213 D N 0.267 120.687 120.400 0.032 0.000 2.084 213 D HA -0.062 4.574 4.640 -0.007 0.000 0.199 213 D C -0.056 176.284 176.300 0.067 0.000 0.981 213 D CA 1.314 55.336 54.000 0.038 0.000 0.841 213 D CB 0.352 41.169 40.800 0.029 0.000 0.997 213 D HN 0.266 nan 8.370 nan 0.000 0.454 214 S N -1.202 114.583 115.700 0.142 0.000 2.541 214 S HA 0.459 4.924 4.470 -0.007 0.000 0.271 214 S C -1.549 173.201 174.600 0.250 0.000 1.133 214 S CA -0.966 57.347 58.200 0.187 0.000 0.876 214 S CB 0.840 64.178 63.200 0.230 0.000 1.105 214 S HN 0.242 nan 8.310 nan 0.000 0.470 215 L N 4.480 125.771 121.223 0.114 0.000 2.319 215 L HA 0.766 5.101 4.340 -0.007 0.000 0.280 215 L C 0.163 176.726 176.870 -0.512 0.000 1.099 215 L CA 0.176 54.931 54.840 -0.142 0.000 0.828 215 L CB 0.685 42.646 42.059 -0.162 0.000 1.150 215 L HN 0.759 nan 8.230 nan 0.000 0.442 216 A N 7.079 129.444 122.820 -0.760 0.000 2.310 216 A HA 0.479 4.794 4.320 -0.007 0.000 0.300 216 A C -0.115 176.810 177.584 -1.099 0.000 1.269 216 A CA -0.429 50.990 52.037 -1.030 0.000 0.909 216 A CB -0.417 18.225 19.000 -0.597 0.000 1.144 216 A HN 0.743 nan 8.150 nan 0.000 0.540 217 I N 3.491 123.558 120.570 -0.838 0.000 2.301 217 I HA 0.127 4.292 4.170 -0.007 0.000 0.292 217 I C -0.707 175.255 176.117 -0.258 0.000 1.046 217 I CA -0.284 60.664 61.300 -0.586 0.000 1.282 217 I CB 0.450 38.138 38.000 -0.520 0.000 1.409 217 I HN 0.523 nan 8.210 nan 0.000 0.484 218 F N 5.504 125.442 119.950 -0.020 0.000 2.613 218 F HA 0.405 4.927 4.527 -0.007 0.000 0.341 218 F C 1.195 177.094 175.800 0.165 0.000 1.288 218 F CA -0.522 57.515 58.000 0.061 0.000 1.103 218 F CB -0.805 38.230 39.000 0.059 0.000 1.423 218 F HN 0.636 nan 8.300 nan 0.000 0.651 219 G N 3.003 111.975 108.800 0.288 0.000 2.911 219 G HA2 -0.074 3.881 3.960 -0.007 0.000 0.686 219 G HA3 -0.074 3.881 3.960 -0.007 0.000 0.686 219 G C -0.236 174.759 174.900 0.159 0.000 1.136 219 G CA -0.531 44.641 45.100 0.121 0.000 0.764 219 G HN 0.779 nan 8.290 nan 0.000 0.626 220 N N -0.036 118.657 118.700 -0.011 0.000 2.142 220 N HA 0.139 4.874 4.740 -0.007 0.000 0.233 220 N C 0.370 175.800 175.510 -0.133 0.000 1.335 220 N CA 0.692 53.697 53.050 -0.075 0.000 0.837 220 N CB 0.664 38.871 38.487 -0.465 0.000 1.238 220 N HN 0.630 nan 8.380 nan 0.000 0.501 221 D N -0.732 119.564 120.400 -0.173 0.000 2.593 221 D HA 0.114 4.750 4.640 -0.007 0.000 0.241 221 D C -0.497 175.734 176.300 -0.114 0.000 1.257 221 D CA -0.534 53.379 54.000 -0.145 0.000 0.828 221 D CB -0.651 40.058 40.800 -0.152 0.000 1.049 221 D HN 0.048 nan 8.370 nan 0.000 0.490 222 Y N 1.193 121.511 120.300 0.030 0.000 2.314 222 Y HA 0.307 4.853 4.550 -0.008 0.000 0.334 222 Y C -1.441 174.483 175.900 0.040 0.000 1.266 222 Y CA -2.109 56.019 58.100 0.047 0.000 1.391 222 Y CB 0.499 39.000 38.460 0.068 0.000 1.306 222 Y HN -0.116 nan 8.280 nan 0.000 0.558 223 P HA 0.068 nan 4.420 nan 0.000 0.228 223 P C -0.616 176.764 177.300 0.134 0.000 1.748 223 P CA -0.010 63.177 63.100 0.145 0.000 0.909 223 P CB -0.627 31.148 31.700 0.126 0.000 1.882 224 T N -4.275 110.362 114.554 0.139 0.000 2.926 224 T HA 0.257 4.602 4.350 -0.007 0.000 0.289 224 T C 1.201 175.950 174.700 0.081 0.000 1.054 224 T CA -0.802 61.366 62.100 0.114 0.000 1.015 224 T CB 2.011 70.952 68.868 0.121 0.000 1.167 224 T HN 0.075 nan 8.240 nan 0.000 0.526 225 E N 0.442 120.680 120.200 0.064 0.000 2.130 225 E HA -0.259 4.087 4.350 -0.007 0.000 0.196 225 E C 0.904 177.526 176.600 0.037 0.000 0.998 225 E CA 2.194 58.619 56.400 0.042 0.000 0.806 225 E CB -0.129 29.586 29.700 0.025 0.000 0.738 225 E HN 0.806 nan 8.360 nan 0.000 0.459 226 D N -2.450 117.977 120.400 0.045 0.000 2.469 226 D HA 0.152 4.787 4.640 -0.007 0.000 0.213 226 D C 1.194 177.519 176.300 0.042 0.000 1.135 226 D CA 0.603 54.626 54.000 0.039 0.000 0.834 226 D CB 0.639 41.464 40.800 0.041 0.000 1.009 226 D HN 0.316 nan 8.370 nan 0.000 0.507 227 G N 0.205 109.047 108.800 0.070 0.000 2.217 227 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.246 227 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.246 227 G C 0.563 175.571 174.900 0.180 0.000 0.990 227 G CA 0.574 45.724 45.100 0.084 0.000 0.627 227 G HN 0.865 nan 8.290 nan 0.000 0.522 228 T N -0.692 113.970 114.554 0.180 0.000 2.902 228 T HA 0.665 5.011 4.350 -0.007 0.000 0.280 228 T C 1.014 175.836 174.700 0.202 0.000 0.992 228 T CA 0.421 62.665 62.100 0.239 0.000 1.015 228 T CB 1.767 70.741 68.868 0.176 0.000 1.044 228 T HN 1.537 nan 8.240 nan 0.000 0.520 229 G N 0.120 109.021 108.800 0.169 0.000 2.491 229 G HA2 0.470 4.426 3.960 -0.007 0.000 0.238 229 G HA3 0.470 4.426 3.960 -0.007 0.000 0.238 229 G C -0.668 174.235 174.900 0.005 0.000 1.277 229 G CA -0.548 44.531 45.100 -0.035 0.000 0.851 229 G HN 0.791 nan 8.290 nan 0.000 0.573 230 V N 3.951 123.842 119.914 -0.038 0.000 2.459 230 V HA 0.664 4.780 4.120 -0.007 0.000 0.295 230 V C -0.024 175.999 176.094 -0.119 0.000 1.029 230 V CA -0.754 61.545 62.300 -0.001 0.000 0.874 230 V CB 1.507 33.374 31.823 0.072 0.000 0.985 230 V HN 0.804 nan 8.190 nan 0.000 0.438 231 R N 1.794 122.206 120.500 -0.146 0.000 2.831 231 R HA 0.444 4.780 4.340 -0.007 0.000 0.266 231 R C -1.409 174.658 176.300 -0.390 0.000 1.051 231 R CA -0.892 54.943 56.100 -0.442 0.000 0.943 231 R CB 1.654 31.525 30.300 -0.715 0.000 1.228 231 R HN 0.677 nan 8.270 nan 0.000 0.467 232 D N 1.362 121.551 120.400 -0.352 0.000 2.443 232 D HA 0.222 4.858 4.640 -0.007 0.000 0.221 232 D C -0.905 175.249 176.300 -0.244 0.000 1.097 232 D CA -0.234 53.673 54.000 -0.155 0.000 0.865 232 D CB 0.199 41.020 40.800 0.034 0.000 1.034 232 D HN 0.205 nan 8.370 nan 0.000 0.511 233 Y N 2.813 123.167 120.300 0.091 0.000 2.308 233 Y HA 0.394 4.940 4.550 -0.007 0.000 0.329 233 Y C 0.595 176.566 175.900 0.118 0.000 1.111 233 Y CA -0.679 57.486 58.100 0.107 0.000 1.179 233 Y CB 1.391 39.892 38.460 0.067 0.000 1.201 233 Y HN 0.296 nan 8.280 nan 0.000 0.483 234 I N 3.218 123.954 120.570 0.276 0.000 2.533 234 I HA 0.278 4.443 4.170 -0.007 0.000 0.290 234 I C -0.664 175.578 176.117 0.208 0.000 1.056 234 I CA -0.858 60.582 61.300 0.234 0.000 1.057 234 I CB 0.972 39.119 38.000 0.245 0.000 1.240 234 I HN 0.634 nan 8.210 nan 0.000 0.423 235 H N 6.310 125.443 119.070 0.105 0.000 2.964 235 H HA 0.003 4.554 4.556 -0.007 0.000 0.328 235 H C 0.871 176.189 175.328 -0.017 0.000 1.030 235 H CA 0.955 57.033 56.048 0.051 0.000 1.445 235 H CB 1.894 31.675 29.762 0.032 0.000 1.449 235 H HN 0.676 nan 8.280 nan 0.000 0.581 236 V N 6.378 126.257 119.914 -0.058 0.000 2.568 236 V HA -0.274 3.842 4.120 -0.007 0.000 0.253 236 V C 2.141 178.197 176.094 -0.063 0.000 1.072 236 V CA 1.704 63.857 62.300 -0.245 0.000 1.084 236 V CB -0.331 31.052 31.823 -0.732 0.000 0.676 236 V HN 0.698 nan 8.190 nan 0.000 0.469 237 M N -1.048 118.712 119.600 0.266 0.000 2.254 237 M HA -0.081 4.395 4.480 -0.007 0.000 0.265 237 M C 1.911 178.272 176.300 0.103 0.000 1.066 237 M CA 1.514 56.882 55.300 0.115 0.000 1.123 237 M CB -1.232 31.361 32.600 -0.012 0.000 1.388 237 M HN 0.374 nan 8.290 nan 0.000 0.425 238 D N 0.439 120.930 120.400 0.152 0.000 2.144 238 D HA -0.097 4.539 4.640 -0.007 0.000 0.200 238 D C 2.049 178.580 176.300 0.384 0.000 0.978 238 D CA 0.824 54.984 54.000 0.267 0.000 0.833 238 D CB -0.092 40.864 40.800 0.260 0.000 0.961 238 D HN 0.170 nan 8.370 nan 0.000 0.470 239 L N 1.173 122.522 121.223 0.211 0.000 2.017 239 L HA -0.103 4.233 4.340 -0.007 0.000 0.208 239 L C 2.213 179.159 176.870 0.126 0.000 1.073 239 L CA 1.665 56.555 54.840 0.084 0.000 0.745 239 L CB -0.885 41.113 42.059 -0.102 0.000 0.894 239 L HN -0.060 nan 8.230 nan 0.000 0.432 240 A N -0.758 122.097 122.820 0.058 0.000 1.865 240 A HA -0.250 4.065 4.320 -0.007 0.000 0.217 240 A C 2.022 179.688 177.584 0.137 0.000 1.191 240 A CA 1.988 54.063 52.037 0.063 0.000 0.623 240 A CB -0.964 18.060 19.000 0.041 0.000 0.826 240 A HN 0.507 nan 8.150 nan 0.000 0.444 241 D N -0.343 120.153 120.400 0.161 0.000 2.133 241 D HA -0.117 4.519 4.640 -0.007 0.000 0.195 241 D C 2.047 178.418 176.300 0.118 0.000 0.997 241 D CA 1.548 55.660 54.000 0.187 0.000 0.840 241 D CB -0.825 40.128 40.800 0.255 0.000 0.947 241 D HN 0.459 nan 8.370 nan 0.000 0.452 242 G N -0.333 108.441 108.800 -0.044 0.000 2.450 242 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.220 242 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.220 242 G C 1.338 175.983 174.900 -0.426 0.000 1.130 242 G CA 0.963 45.620 45.100 -0.737 0.000 0.760 242 G HN 0.355 nan 8.290 nan 0.000 0.557 243 H N -0.439 118.503 119.070 -0.212 0.000 2.357 243 H HA 0.044 4.596 4.556 -0.007 0.000 0.301 243 H C 2.756 178.024 175.328 -0.101 0.000 1.082 243 H CA 1.109 57.083 56.048 -0.123 0.000 1.342 243 H CB -0.159 29.602 29.762 -0.000 0.000 1.389 243 H HN 0.205 nan 8.280 nan 0.000 0.511 244 V N -0.179 119.770 119.914 0.057 0.000 2.295 244 V HA -0.225 3.890 4.120 -0.007 0.000 0.246 244 V C 2.376 178.457 176.094 -0.020 0.000 1.049 244 V CA 1.534 63.844 62.300 0.016 0.000 1.024 244 V CB -0.619 31.247 31.823 0.072 0.000 0.648 244 V HN 0.251 nan 8.190 nan 0.000 0.447 245 V N 0.367 120.267 119.914 -0.023 0.000 2.295 245 V HA -0.262 3.854 4.120 -0.007 0.000 0.246 245 V C 2.739 178.771 176.094 -0.102 0.000 1.049 245 V CA 2.075 64.355 62.300 -0.034 0.000 1.024 245 V CB -1.184 30.635 31.823 -0.007 0.000 0.648 245 V HN 0.557 nan 8.190 nan 0.000 0.447 246 A N -0.528 122.181 122.820 -0.184 0.000 1.908 246 A HA -0.286 4.029 4.320 -0.007 0.000 0.218 246 A C 2.303 179.817 177.584 -0.117 0.000 1.181 246 A CA 2.430 54.347 52.037 -0.200 0.000 0.627 246 A CB -0.549 18.290 19.000 -0.269 0.000 0.818 246 A HN 0.514 nan 8.150 nan 0.000 0.445 247 M N -0.502 119.035 119.600 -0.105 0.000 2.065 247 M HA -0.221 4.254 4.480 -0.007 0.000 0.259 247 M C 1.982 178.238 176.300 -0.074 0.000 1.069 247 M CA 2.325 57.570 55.300 -0.092 0.000 1.110 247 M CB -0.326 32.195 32.600 -0.132 0.000 1.328 247 M HN 0.556 nan 8.290 nan 0.000 0.405 248 E N -0.047 120.117 120.200 -0.060 0.000 2.072 248 E HA -0.193 4.153 4.350 -0.007 0.000 0.191 248 E C 1.884 178.477 176.600 -0.012 0.000 0.985 248 E CA 1.303 57.699 56.400 -0.007 0.000 0.801 248 E CB 0.017 29.747 29.700 0.049 0.000 0.750 248 E HN 0.569 nan 8.360 nan 0.000 0.452 249 K N 0.106 120.484 120.400 -0.038 0.000 2.314 249 K HA 0.074 4.390 4.320 -0.007 0.000 0.198 249 K C 1.764 178.324 176.600 -0.067 0.000 1.045 249 K CA 0.420 56.680 56.287 -0.045 0.000 0.988 249 K CB 0.347 32.811 32.500 -0.059 0.000 0.783 249 K HN 0.111 nan 8.250 nan 0.000 0.484 250 L N 0.704 121.880 121.223 -0.079 0.000 2.585 250 L HA 0.215 4.550 4.340 -0.007 0.000 0.226 250 L C 0.698 177.559 176.870 -0.015 0.000 1.113 250 L CA -0.508 54.268 54.840 -0.106 0.000 0.876 250 L CB 0.098 42.091 42.059 -0.111 0.000 1.072 250 L HN -0.029 nan 8.230 nan 0.000 0.468 251 A N 1.027 123.843 122.820 -0.008 0.000 2.546 251 A HA 0.067 4.382 4.320 -0.007 0.000 0.243 251 A C 0.839 178.432 177.584 0.015 0.000 1.063 251 A CA 0.150 52.190 52.037 0.005 0.000 0.757 251 A CB -0.143 18.852 19.000 -0.007 0.000 0.991 251 A HN 0.621 nan 8.150 nan 0.000 0.503 252 N N -0.369 118.344 118.700 0.022 0.000 2.828 252 N HA -0.162 4.573 4.740 -0.007 0.000 0.248 252 N C -0.181 175.363 175.510 0.057 0.000 1.044 252 N CA 1.781 54.846 53.050 0.026 0.000 0.851 252 N CB -1.025 37.468 38.487 0.009 0.000 1.136 252 N HN 0.850 nan 8.380 nan 0.000 0.572 253 K N 1.712 122.166 120.400 0.091 0.000 2.300 253 K HA 0.273 4.588 4.320 -0.007 0.000 0.264 253 K C -2.505 174.258 176.600 0.272 0.000 1.083 253 K CA -1.675 54.685 56.287 0.122 0.000 0.958 253 K CB 1.047 33.562 32.500 0.024 0.000 1.318 253 K HN -0.158 nan 8.250 nan 0.000 0.448 254 P HA 0.076 nan 4.420 nan 0.000 0.265 254 P C 0.003 177.403 177.300 0.168 0.000 1.187 254 P CA 0.380 63.583 63.100 0.171 0.000 0.766 254 P CB 0.922 32.689 31.700 0.111 0.000 0.820 255 G N 0.426 109.225 108.800 -0.001 0.000 2.353 255 G HA2 0.114 4.070 3.960 -0.007 0.000 0.424 255 G HA3 0.114 4.070 3.960 -0.007 0.000 0.424 255 G C -1.796 172.756 174.900 -0.581 0.000 1.320 255 G CA -0.786 44.176 45.100 -0.230 0.000 0.995 255 G HN 0.387 nan 8.290 nan 0.000 0.580 256 V N 2.437 122.054 119.914 -0.494 0.000 2.313 256 V HA 0.444 4.559 4.120 -0.007 0.000 0.278 256 V C -0.557 175.316 176.094 -0.369 0.000 1.017 256 V CA -0.860 61.217 62.300 -0.370 0.000 0.823 256 V CB 0.984 32.707 31.823 -0.167 0.000 1.010 256 V HN 0.674 nan 8.190 nan 0.000 0.443 257 H N 5.689 124.771 119.070 0.020 0.000 2.690 257 H HA 0.483 5.035 4.556 -0.007 0.000 0.289 257 H C -0.253 174.972 175.328 -0.172 0.000 1.089 257 H CA -0.393 55.616 56.048 -0.066 0.000 1.299 257 H CB 1.220 31.065 29.762 0.139 0.000 1.405 257 H HN 0.462 nan 8.280 nan 0.000 0.463 258 I N 4.235 124.637 120.570 -0.279 0.000 2.336 258 I HA 0.218 4.384 4.170 -0.007 0.000 0.292 258 I C -0.720 175.106 176.117 -0.484 0.000 0.991 258 I CA -0.532 60.627 61.300 -0.234 0.000 1.227 258 I CB 0.645 38.561 38.000 -0.140 0.000 1.366 258 I HN 0.364 nan 8.210 nan 0.000 0.466 259 Y N 3.917 124.266 120.300 0.082 0.000 2.470 259 Y HA 0.338 4.884 4.550 -0.007 0.000 0.341 259 Y C -0.027 175.960 175.900 0.145 0.000 1.021 259 Y CA -1.059 57.097 58.100 0.092 0.000 1.025 259 Y CB 1.530 40.006 38.460 0.027 0.000 1.266 259 Y HN 0.458 nan 8.280 nan 0.000 0.448 260 N N 3.270 122.195 118.700 0.375 0.000 2.514 260 N HA 0.391 5.126 4.740 -0.007 0.000 0.277 260 N C -1.147 174.582 175.510 0.364 0.000 1.126 260 N CA -0.163 53.164 53.050 0.461 0.000 0.978 260 N CB 1.042 39.766 38.487 0.394 0.000 1.106 260 N HN 0.566 nan 8.380 nan 0.000 0.461 261 L N 1.799 123.268 121.223 0.410 0.000 2.324 261 L HA 0.628 4.964 4.340 -0.007 0.000 0.274 261 L C 0.737 177.848 176.870 0.401 0.000 1.012 261 L CA -0.592 54.398 54.840 0.251 0.000 0.859 261 L CB 1.169 43.235 42.059 0.011 0.000 1.224 261 L HN 0.512 nan 8.230 nan 0.000 0.429 262 G N 0.743 109.736 108.800 0.321 0.000 2.649 262 G HA2 0.526 4.482 3.960 -0.007 0.000 0.290 262 G HA3 0.526 4.482 3.960 -0.007 0.000 0.290 262 G C 0.060 175.047 174.900 0.144 0.000 1.426 262 G CA 0.145 45.334 45.100 0.149 0.000 0.794 262 G HN 0.395 nan 8.290 nan 0.000 0.483 263 A N -1.365 121.492 122.820 0.062 0.000 2.123 263 A HA 0.472 4.787 4.320 -0.007 0.000 0.214 263 A C 1.977 179.540 177.584 -0.035 0.000 1.152 263 A CA 1.570 53.614 52.037 0.012 0.000 0.728 263 A CB -0.579 18.433 19.000 0.019 0.000 0.814 263 A HN 2.686 nan 8.150 nan 0.000 0.464 264 G N -1.947 106.831 108.800 -0.038 0.000 2.132 264 G HA2 -0.033 3.922 3.960 -0.007 0.000 0.234 264 G HA3 -0.033 3.922 3.960 -0.007 0.000 0.234 264 G C 0.123 174.990 174.900 -0.056 0.000 0.989 264 G CA 0.545 45.648 45.100 0.005 0.000 0.676 264 G HN 1.663 nan 8.290 nan 0.000 0.522 265 V N -0.856 118.942 119.914 -0.195 0.000 3.147 265 V HA 0.922 5.038 4.120 -0.007 0.000 0.306 265 V C 0.341 176.135 176.094 -0.500 0.000 1.209 265 V CA 0.329 62.313 62.300 -0.526 0.000 1.023 265 V CB 2.151 33.777 31.823 -0.328 0.000 1.059 265 V HN 1.287 nan 8.190 nan 0.000 0.435 266 G N 2.364 110.680 108.800 -0.807 0.000 2.417 266 G HA2 0.693 4.648 3.960 -0.007 0.000 0.334 266 G HA3 0.693 4.648 3.960 -0.007 0.000 0.334 266 G C -1.165 173.606 174.900 -0.216 0.000 1.150 266 G CA -0.667 44.197 45.100 -0.394 0.000 0.923 266 G HN 0.841 nan 8.290 nan 0.000 0.485 267 N N -0.862 117.831 118.700 -0.011 0.000 2.235 267 N HA 0.528 5.264 4.740 -0.007 0.000 0.293 267 N C -0.017 175.563 175.510 0.116 0.000 1.083 267 N CA -0.659 52.425 53.050 0.057 0.000 0.801 267 N CB 2.311 40.877 38.487 0.132 0.000 1.559 267 N HN 0.656 nan 8.380 nan 0.000 0.472 268 S N -0.143 115.588 115.700 0.052 0.000 2.686 268 S HA 0.293 4.758 4.470 -0.007 0.000 0.270 268 S C 1.194 175.816 174.600 0.036 0.000 1.194 268 S CA -0.722 57.512 58.200 0.056 0.000 0.990 268 S CB 0.832 64.051 63.200 0.032 0.000 1.029 268 S HN 0.223 nan 8.310 nan 0.000 0.560 269 V N 1.101 121.026 119.914 0.019 0.000 2.332 269 V HA -0.162 3.954 4.120 -0.007 0.000 0.248 269 V C 2.399 178.404 176.094 -0.148 0.000 1.055 269 V CA 1.911 64.172 62.300 -0.064 0.000 1.038 269 V CB -1.225 30.550 31.823 -0.080 0.000 0.651 269 V HN 0.764 nan 8.190 nan 0.000 0.450 270 L N -0.328 120.823 121.223 -0.121 0.000 2.083 270 L HA -0.168 4.168 4.340 -0.007 0.000 0.209 270 L C 2.409 179.213 176.870 -0.110 0.000 1.083 270 L CA 1.459 56.203 54.840 -0.161 0.000 0.752 270 L CB -0.783 41.229 42.059 -0.079 0.000 0.899 270 L HN 0.339 nan 8.230 nan 0.000 0.433 271 D N -0.150 120.209 120.400 -0.068 0.000 2.123 271 D HA -0.157 4.479 4.640 -0.007 0.000 0.196 271 D C 2.325 178.577 176.300 -0.080 0.000 0.992 271 D CA 1.207 55.174 54.000 -0.056 0.000 0.833 271 D CB -0.197 40.582 40.800 -0.036 0.000 0.954 271 D HN 0.119 nan 8.370 nan 0.000 0.455 272 V N 0.767 120.606 119.914 -0.126 0.000 2.295 272 V HA -0.205 3.910 4.120 -0.007 0.000 0.246 272 V C 2.725 178.765 176.094 -0.091 0.000 1.049 272 V CA 1.019 63.218 62.300 -0.169 0.000 1.024 272 V CB -0.548 31.079 31.823 -0.326 0.000 0.648 272 V HN 0.044 nan 8.190 nan 0.000 0.447 273 V N 0.771 120.606 119.914 -0.132 0.000 2.287 273 V HA -0.348 3.767 4.120 -0.007 0.000 0.248 273 V C 2.145 178.233 176.094 -0.010 0.000 1.053 273 V CA 2.687 64.925 62.300 -0.104 0.000 1.027 273 V CB -1.057 30.612 31.823 -0.256 0.000 0.646 273 V HN 0.656 nan 8.190 nan 0.000 0.447 274 N N 0.141 118.820 118.700 -0.035 0.000 2.104 274 N HA -0.184 4.552 4.740 -0.007 0.000 0.190 274 N C 1.907 177.413 175.510 -0.007 0.000 1.024 274 N CA 1.240 54.286 53.050 -0.006 0.000 0.853 274 N CB -0.321 38.158 38.487 -0.013 0.000 1.008 274 N HN 0.508 nan 8.380 nan 0.000 0.424 275 A N 0.552 123.364 122.820 -0.013 0.000 1.933 275 A HA -0.135 4.180 4.320 -0.007 0.000 0.218 275 A C 1.914 179.476 177.584 -0.037 0.000 1.175 275 A CA 0.998 53.018 52.037 -0.028 0.000 0.628 275 A CB -0.720 18.261 19.000 -0.032 0.000 0.814 275 A HN 0.317 nan 8.150 nan 0.000 0.444 276 F N 0.875 120.762 119.950 -0.105 0.000 2.163 276 F HA -0.090 4.433 4.527 -0.007 0.000 0.297 276 F C 2.673 178.363 175.800 -0.182 0.000 1.094 276 F CA 1.631 59.555 58.000 -0.126 0.000 1.290 276 F CB -0.182 38.750 39.000 -0.113 0.000 1.017 276 F HN 0.191 nan 8.300 nan 0.000 0.483 277 S N 0.084 115.829 115.700 0.075 0.000 2.370 277 S HA -0.258 4.208 4.470 -0.007 0.000 0.226 277 S C 2.101 176.632 174.600 -0.114 0.000 1.033 277 S CA 1.485 59.675 58.200 -0.016 0.000 1.011 277 S CB -0.405 62.801 63.200 0.010 0.000 0.852 277 S HN 0.342 nan 8.310 nan 0.000 0.457 278 K N 1.265 121.602 120.400 -0.105 0.000 2.026 278 K HA -0.070 4.246 4.320 -0.007 0.000 0.208 278 K C 2.283 178.773 176.600 -0.184 0.000 1.048 278 K CA 1.243 57.459 56.287 -0.117 0.000 0.929 278 K CB -0.363 32.087 32.500 -0.084 0.000 0.713 278 K HN 0.305 nan 8.250 nan 0.000 0.439 279 A N 1.046 123.700 122.820 -0.278 0.000 1.902 279 A HA -0.190 4.126 4.320 -0.007 0.000 0.217 279 A C 2.467 179.749 177.584 -0.504 0.000 1.181 279 A CA 1.735 53.560 52.037 -0.353 0.000 0.623 279 A CB -0.989 17.711 19.000 -0.500 0.000 0.818 279 A HN 0.738 nan 8.150 nan 0.000 0.443 280 C N -2.308 116.509 119.300 -0.805 0.000 2.626 280 C HA 0.524 4.980 4.460 -0.007 0.000 0.266 280 C C 1.806 176.494 174.990 -0.504 0.000 1.317 280 C CA 0.126 58.426 59.018 -1.195 0.000 1.716 280 C CB -0.937 25.729 27.740 -1.790 0.000 1.819 280 C HN 1.747 nan 8.230 nan 0.000 0.578 281 G N 1.321 109.952 108.800 -0.282 0.000 2.147 281 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.244 281 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.244 281 G C -0.152 174.683 174.900 -0.108 0.000 1.005 281 G CA 0.709 45.726 45.100 -0.137 0.000 0.713 281 G HN 1.124 nan 8.290 nan 0.000 0.515 282 K N -1.200 119.120 120.400 -0.133 0.000 2.578 282 K HA 0.584 4.899 4.320 -0.007 0.000 0.269 282 K C -3.438 173.121 176.600 -0.068 0.000 0.941 282 K CA -1.990 54.247 56.287 -0.084 0.000 0.847 282 K CB 2.428 34.882 32.500 -0.076 0.000 1.397 282 K HN -0.041 nan 8.250 nan 0.000 0.422 283 P HA 0.038 nan 4.420 nan 0.000 0.271 283 P C -0.111 177.184 177.300 -0.007 0.000 1.226 283 P CA -0.375 62.717 63.100 -0.013 0.000 0.765 283 P CB 0.817 32.507 31.700 -0.017 0.000 0.835 284 V N 4.357 124.289 119.914 0.030 0.000 2.508 284 V HA 0.030 4.146 4.120 -0.007 0.000 0.281 284 V C 1.115 177.247 176.094 0.064 0.000 1.041 284 V CA -0.114 62.207 62.300 0.035 0.000 1.016 284 V CB 0.012 31.861 31.823 0.044 0.000 0.984 284 V HN 0.576 nan 8.190 nan 0.000 0.478 285 N N 4.584 123.292 118.700 0.014 0.000 2.513 285 N HA 0.328 5.064 4.740 -0.007 0.000 0.268 285 N C -0.868 174.667 175.510 0.042 0.000 1.180 285 N CA 0.096 53.128 53.050 -0.030 0.000 0.948 285 N CB 0.371 38.844 38.487 -0.025 0.000 1.083 285 N HN 0.615 nan 8.380 nan 0.000 0.455 286 Y N -0.302 119.955 120.300 -0.070 0.000 2.677 286 Y HA 0.502 5.047 4.550 -0.007 0.000 0.334 286 Y C -1.212 174.596 175.900 -0.152 0.000 1.196 286 Y CA -1.146 56.858 58.100 -0.161 0.000 1.059 286 Y CB 0.892 39.157 38.460 -0.324 0.000 1.315 286 Y HN 0.589 nan 8.280 nan 0.000 0.455 287 H N -0.368 118.632 119.070 -0.117 0.000 3.008 287 H HA 0.560 5.111 4.556 -0.007 0.000 0.354 287 H C -2.120 173.006 175.328 -0.336 0.000 1.252 287 H CA -1.476 54.452 56.048 -0.201 0.000 1.117 287 H CB 1.630 31.340 29.762 -0.086 0.000 1.857 287 H HN 0.612 nan 8.280 nan 0.000 0.547 288 F N 0.781 120.799 119.950 0.113 0.000 2.394 288 F HA 0.638 5.160 4.527 -0.007 0.000 0.340 288 F C 0.761 176.612 175.800 0.085 0.000 1.105 288 F CA 0.152 58.169 58.000 0.028 0.000 1.124 288 F CB 1.564 40.605 39.000 0.069 0.000 1.145 288 F HN 0.828 nan 8.300 nan 0.000 0.505 289 A N 3.946 126.885 122.820 0.198 0.000 2.437 289 A HA 0.910 5.225 4.320 -0.007 0.000 0.288 289 A C -2.775 174.950 177.584 0.234 0.000 1.201 289 A CA -1.938 50.240 52.037 0.235 0.000 0.795 289 A CB 1.093 20.240 19.000 0.245 0.000 1.359 289 A HN 0.433 nan 8.150 nan 0.000 0.435 290 P HA 0.327 nan 4.420 nan 0.000 0.274 290 P C -0.655 176.740 177.300 0.158 0.000 1.246 290 P CA -0.378 62.800 63.100 0.130 0.000 0.795 290 P CB 0.355 32.103 31.700 0.080 0.000 1.006 291 R N 0.741 121.289 120.500 0.080 0.000 2.698 291 R HA 0.090 4.426 4.340 -0.007 0.000 0.266 291 R C 0.815 177.152 176.300 0.062 0.000 1.026 291 R CA 0.136 56.307 56.100 0.118 0.000 1.102 291 R CB 0.166 30.491 30.300 0.043 0.000 0.978 291 R HN 0.450 nan 8.270 nan 0.000 0.436 292 R N 1.876 122.399 120.500 0.037 0.000 2.357 292 R HA -0.011 4.324 4.340 -0.007 0.000 0.296 292 R C -0.390 175.886 176.300 -0.041 0.000 1.052 292 R CA -0.468 55.521 56.100 -0.185 0.000 0.988 292 R CB 0.785 30.846 30.300 -0.399 0.000 1.025 292 R HN 0.503 nan 8.270 nan 0.000 0.469 293 E N 2.612 122.770 120.200 -0.070 0.000 2.558 293 E HA 0.015 4.360 4.350 -0.007 0.000 0.255 293 E C 0.666 177.270 176.600 0.006 0.000 0.968 293 E CA 1.688 58.077 56.400 -0.018 0.000 0.939 293 E CB 0.275 29.954 29.700 -0.035 0.000 0.921 293 E HN 0.773 nan 8.360 nan 0.000 0.477 294 G N 3.856 112.680 108.800 0.041 0.000 2.179 294 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.260 294 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.260 294 G C -0.231 174.718 174.900 0.082 0.000 0.977 294 G CA 0.126 45.258 45.100 0.053 0.000 0.641 294 G HN 0.637 nan 8.290 nan 0.000 0.533 295 D N 0.541 121.005 120.400 0.105 0.000 2.351 295 D HA 0.496 5.132 4.640 -0.007 0.000 0.251 295 D C 1.111 177.476 176.300 0.108 0.000 1.137 295 D CA -0.052 54.022 54.000 0.124 0.000 0.879 295 D CB 0.861 41.758 40.800 0.162 0.000 1.181 295 D HN 0.306 nan 8.370 nan 0.000 0.448 296 L N 4.408 125.692 121.223 0.103 0.000 2.399 296 L HA 0.236 4.571 4.340 -0.007 0.000 0.266 296 L C -0.987 175.798 176.870 -0.141 0.000 1.114 296 L CA -1.490 53.398 54.840 0.080 0.000 0.804 296 L CB 1.007 43.203 42.059 0.228 0.000 1.146 296 L HN 0.306 nan 8.230 nan 0.000 0.451 297 P HA 0.004 nan 4.420 nan 0.000 0.215 297 P C -0.419 176.748 177.300 -0.220 0.000 1.157 297 P CA 0.750 63.558 63.100 -0.487 0.000 0.856 297 P CB 0.350 31.976 31.700 -0.125 0.000 0.786 298 A N -1.168 121.642 122.820 -0.016 0.000 2.540 298 A HA 0.670 4.986 4.320 -0.007 0.000 0.297 298 A C -1.685 175.949 177.584 0.082 0.000 1.056 298 A CA -0.547 51.514 52.037 0.039 0.000 0.700 298 A CB 0.714 19.787 19.000 0.122 0.000 1.280 298 A HN 0.218 nan 8.150 nan 0.000 0.398 299 Y N -1.661 118.614 120.300 -0.040 0.000 2.662 299 Y HA 0.759 5.305 4.550 -0.006 0.000 0.334 299 Y C -1.343 174.526 175.900 -0.052 0.000 1.185 299 Y CA -1.504 56.379 58.100 -0.363 0.000 1.074 299 Y CB 0.261 38.332 38.460 -0.649 0.000 1.330 299 Y HN 1.473 nan 8.280 nan 0.000 0.458 300 W N 0.909 122.119 121.300 -0.150 0.000 2.959 300 W HA 0.952 5.609 4.660 -0.006 0.000 0.358 300 W C -1.723 174.614 176.519 -0.304 0.000 1.228 300 W CA -1.609 55.629 57.345 -0.178 0.000 1.183 300 W CB 0.888 30.227 29.460 -0.202 0.000 1.467 300 W HN 0.869 nan 8.180 nan 0.000 0.578 301 A N 1.199 123.756 122.820 -0.438 0.000 2.279 301 A HA 0.473 4.789 4.320 -0.007 0.000 0.303 301 A C -0.921 176.550 177.584 -0.187 0.000 1.108 301 A CA -0.326 51.302 52.037 -0.682 0.000 0.830 301 A CB 0.845 19.043 19.000 -1.337 0.000 1.106 301 A HN 0.614 nan 8.150 nan 0.000 0.493 302 D N 1.555 121.861 120.400 -0.156 0.000 2.412 302 D HA 0.472 5.107 4.640 -0.007 0.000 0.224 302 D C 0.226 176.520 176.300 -0.010 0.000 1.093 302 D CA 0.097 54.068 54.000 -0.050 0.000 0.850 302 D CB 1.305 42.052 40.800 -0.089 0.000 1.046 302 D HN 0.446 nan 8.370 nan 0.000 0.507 303 A N 3.082 125.923 122.820 0.034 0.000 2.610 303 A HA 0.167 4.483 4.320 -0.007 0.000 0.286 303 A C 1.761 179.426 177.584 0.134 0.000 1.306 303 A CA -0.262 51.847 52.037 0.120 0.000 0.942 303 A CB 0.141 19.244 19.000 0.172 0.000 1.112 303 A HN 0.461 nan 8.150 nan 0.000 0.527 304 S N 0.293 116.047 115.700 0.090 0.000 2.368 304 S HA -0.161 4.305 4.470 -0.007 0.000 0.225 304 S C 2.026 176.702 174.600 0.126 0.000 1.030 304 S CA 1.665 59.915 58.200 0.083 0.000 0.999 304 S CB -0.127 63.107 63.200 0.057 0.000 0.844 304 S HN 0.742 nan 8.310 nan 0.000 0.459 305 K N 1.308 121.804 120.400 0.161 0.000 2.032 305 K HA -0.094 4.222 4.320 -0.007 0.000 0.209 305 K C 2.204 179.003 176.600 0.332 0.000 1.048 305 K CA 1.296 57.719 56.287 0.227 0.000 0.927 305 K CB -0.341 32.287 32.500 0.214 0.000 0.712 305 K HN 0.312 nan 8.250 nan 0.000 0.441 306 A N 1.285 124.326 122.820 0.368 0.000 1.969 306 A HA -0.192 4.123 4.320 -0.007 0.000 0.218 306 A C 1.912 179.610 177.584 0.191 0.000 1.169 306 A CA 1.817 53.989 52.037 0.226 0.000 0.635 306 A CB -0.536 18.629 19.000 0.275 0.000 0.810 306 A HN 0.481 nan 8.150 nan 0.000 0.445 307 D N -0.241 120.270 120.400 0.184 0.000 2.084 307 D HA -0.185 4.451 4.640 -0.007 0.000 0.194 307 D C 2.161 178.507 176.300 0.075 0.000 0.990 307 D CA 1.447 55.503 54.000 0.093 0.000 0.826 307 D CB -0.107 40.717 40.800 0.040 0.000 0.971 307 D HN 0.264 nan 8.370 nan 0.000 0.453 308 R N 1.169 121.724 120.500 0.091 0.000 2.082 308 R HA -0.108 4.227 4.340 -0.007 0.000 0.234 308 R C 2.185 178.534 176.300 0.083 0.000 1.136 308 R CA 2.022 58.169 56.100 0.080 0.000 0.935 308 R CB -0.637 29.718 30.300 0.092 0.000 0.842 308 R HN 0.281 nan 8.270 nan 0.000 0.430 309 E N -0.540 119.733 120.200 0.122 0.000 2.158 309 E HA -0.025 4.321 4.350 -0.007 0.000 0.191 309 E C 1.552 178.170 176.600 0.031 0.000 0.982 309 E CA 1.030 57.498 56.400 0.113 0.000 0.823 309 E CB 0.140 29.987 29.700 0.245 0.000 0.766 309 E HN 0.334 nan 8.360 nan 0.000 0.468 310 L N 0.130 121.342 121.223 -0.019 0.000 2.858 310 L HA 0.213 4.548 4.340 -0.007 0.000 0.251 310 L C 0.308 177.201 176.870 0.039 0.000 1.149 310 L CA -0.316 54.492 54.840 -0.052 0.000 0.955 310 L CB 0.133 42.075 42.059 -0.194 0.000 1.289 310 L HN 0.056 nan 8.230 nan 0.000 0.542 311 N N 0.246 118.979 118.700 0.055 0.000 2.735 311 N HA -0.258 4.478 4.740 -0.007 0.000 0.248 311 N C -0.727 174.827 175.510 0.073 0.000 1.083 311 N CA 0.451 53.529 53.050 0.046 0.000 0.703 311 N CB -1.063 37.441 38.487 0.027 0.000 1.005 311 N HN 0.531 nan 8.380 nan 0.000 0.550 312 W N 1.426 122.684 121.300 -0.070 0.000 2.573 312 W HA 0.638 5.293 4.660 -0.007 0.000 0.326 312 W C -0.104 176.388 176.519 -0.044 0.000 1.049 312 W CA -0.667 56.639 57.345 -0.065 0.000 1.220 312 W CB 0.793 30.194 29.460 -0.100 0.000 1.373 312 W HN 0.252 nan 8.180 nan 0.000 0.507 313 R N 4.429 124.125 120.500 -1.339 0.000 2.710 313 R HA 0.639 4.974 4.340 -0.007 0.000 0.270 313 R C -1.017 174.450 176.300 -1.389 0.000 1.021 313 R CA -0.905 54.419 56.100 -1.294 0.000 0.889 313 R CB 0.744 30.720 30.300 -0.541 0.000 1.243 313 R HN 0.513 nan 8.270 nan 0.000 0.464 314 V N -0.715 118.632 119.914 -0.945 0.000 3.051 314 V HA 0.373 4.489 4.120 -0.007 0.000 0.306 314 V C 0.844 176.741 176.094 -0.328 0.000 1.083 314 V CA 0.619 62.621 62.300 -0.497 0.000 1.104 314 V CB 1.149 32.853 31.823 -0.198 0.000 1.027 314 V HN 1.104 nan 8.190 nan 0.000 0.483 315 T N -0.831 113.595 114.554 -0.213 0.000 3.009 315 T HA 0.368 4.713 4.350 -0.007 0.000 0.267 315 T C 0.613 175.236 174.700 -0.127 0.000 0.942 315 T CA -0.440 61.560 62.100 -0.166 0.000 0.883 315 T CB 0.085 68.858 68.868 -0.159 0.000 1.192 315 T HN 0.626 nan 8.240 nan 0.000 0.524 316 R N 2.876 123.306 120.500 -0.117 0.000 2.500 316 R HA 0.642 4.977 4.340 -0.007 0.000 0.277 316 R C 0.612 176.903 176.300 -0.014 0.000 1.026 316 R CA -0.089 55.949 56.100 -0.104 0.000 1.058 316 R CB 0.987 31.152 30.300 -0.225 0.000 1.078 316 R HN 0.470 nan 8.270 nan 0.000 0.509 317 T N -1.095 113.463 114.554 0.007 0.000 2.923 317 T HA 0.210 4.555 4.350 -0.007 0.000 0.281 317 T C 0.980 175.717 174.700 0.062 0.000 0.995 317 T CA -0.876 61.235 62.100 0.019 0.000 0.985 317 T CB 0.763 69.626 68.868 -0.008 0.000 1.114 317 T HN 0.405 nan 8.240 nan 0.000 0.548 318 L N 0.466 121.712 121.223 0.038 0.000 2.046 318 L HA -0.003 4.333 4.340 -0.007 0.000 0.208 318 L C 1.985 178.867 176.870 0.021 0.000 1.077 318 L CA 1.996 56.858 54.840 0.037 0.000 0.747 318 L CB -1.010 41.056 42.059 0.011 0.000 0.896 318 L HN 0.704 nan 8.230 nan 0.000 0.432 319 D N -0.203 120.200 120.400 0.003 0.000 2.123 319 D HA -0.200 4.435 4.640 -0.007 0.000 0.196 319 D C 2.095 178.398 176.300 0.006 0.000 0.992 319 D CA 1.500 55.491 54.000 -0.015 0.000 0.833 319 D CB 0.015 40.798 40.800 -0.028 0.000 0.954 319 D HN 0.553 nan 8.370 nan 0.000 0.455 320 E N -0.118 120.109 120.200 0.045 0.000 2.077 320 E HA -0.122 4.224 4.350 -0.007 0.000 0.193 320 E C 2.254 178.957 176.600 0.172 0.000 0.989 320 E CA 0.627 57.084 56.400 0.095 0.000 0.800 320 E CB -0.064 29.687 29.700 0.085 0.000 0.746 320 E HN 0.281 nan 8.360 nan 0.000 0.452 321 M N 0.415 120.123 119.600 0.180 0.000 2.108 321 M HA -0.216 4.259 4.480 -0.007 0.000 0.261 321 M C 2.472 178.799 176.300 0.044 0.000 1.066 321 M CA 1.703 57.045 55.300 0.071 0.000 1.107 321 M CB -0.256 32.376 32.600 0.054 0.000 1.356 321 M HN 0.146 nan 8.290 nan 0.000 0.406 322 A N -0.367 122.469 122.820 0.028 0.000 1.872 322 A HA -0.185 4.131 4.320 -0.007 0.000 0.214 322 A C 1.963 179.464 177.584 -0.137 0.000 1.187 322 A CA 1.468 53.479 52.037 -0.043 0.000 0.614 322 A CB -0.659 18.275 19.000 -0.110 0.000 0.826 322 A HN 0.511 nan 8.150 nan 0.000 0.442 323 Q N -0.277 119.486 119.800 -0.062 0.000 2.084 323 Q HA -0.191 4.145 4.340 -0.007 0.000 0.202 323 Q C 1.516 177.588 176.000 0.120 0.000 0.978 323 Q CA 1.734 57.535 55.803 -0.003 0.000 0.844 323 Q CB -0.169 28.567 28.738 -0.003 0.000 0.898 323 Q HN 0.587 nan 8.270 nan 0.000 0.426 324 D N -0.643 119.847 120.400 0.151 0.000 2.144 324 D HA -0.106 4.530 4.640 -0.007 0.000 0.200 324 D C 1.802 178.280 176.300 0.298 0.000 0.978 324 D CA 1.350 55.494 54.000 0.240 0.000 0.833 324 D CB -0.261 40.705 40.800 0.277 0.000 0.961 324 D HN 0.191 nan 8.370 nan 0.000 0.470 325 T N 0.139 114.849 114.554 0.260 0.000 2.777 325 T HA -0.153 4.192 4.350 -0.007 0.000 0.266 325 T C 1.644 176.622 174.700 0.462 0.000 1.040 325 T CA 0.738 63.066 62.100 0.379 0.000 1.141 325 T CB -0.323 68.789 68.868 0.407 0.000 0.868 325 T HN 0.396 nan 8.240 nan 0.000 0.444 326 W N 1.620 122.992 121.300 0.120 0.000 2.363 326 W HA -0.195 4.460 4.660 -0.008 0.000 0.296 326 W C 2.185 178.806 176.519 0.170 0.000 1.212 326 W CA 1.349 58.744 57.345 0.083 0.000 1.260 326 W CB -0.458 28.841 29.460 -0.269 0.000 1.131 326 W HN 0.468 nan 8.180 nan 0.000 0.530 327 H N -0.679 118.376 119.070 -0.024 0.000 2.353 327 H HA -0.262 4.290 4.556 -0.007 0.000 0.300 327 H C 2.323 177.633 175.328 -0.030 0.000 1.090 327 H CA 1.965 57.948 56.048 -0.108 0.000 1.327 327 H CB -1.128 28.674 29.762 0.068 0.000 1.383 327 H HN 0.363 nan 8.280 nan 0.000 0.508 328 W N 1.762 123.046 121.300 -0.028 0.000 2.379 328 W HA -0.192 4.464 4.660 -0.007 0.000 0.307 328 W C 2.165 178.620 176.519 -0.106 0.000 1.200 328 W CA 1.137 58.448 57.345 -0.058 0.000 1.297 328 W CB -0.155 29.323 29.460 0.030 0.000 1.140 328 W HN 0.283 nan 8.180 nan 0.000 0.507 329 Q N 1.819 121.433 119.800 -0.310 0.000 2.084 329 Q HA -0.231 4.104 4.340 -0.007 0.000 0.202 329 Q C 2.531 178.185 176.000 -0.577 0.000 0.978 329 Q CA 3.576 59.083 55.803 -0.493 0.000 0.844 329 Q CB -0.773 27.917 28.738 -0.080 0.000 0.898 329 Q HN 0.288 nan 8.270 nan 0.000 0.426 330 S N -0.616 114.649 115.700 -0.725 0.000 2.387 330 S HA -0.087 4.378 4.470 -0.007 0.000 0.226 330 S C 1.884 176.155 174.600 -0.547 0.000 1.026 330 S CA 0.789 58.513 58.200 -0.792 0.000 0.972 330 S CB -0.271 62.156 63.200 -1.288 0.000 0.814 330 S HN 0.447 nan 8.310 nan 0.000 0.477 331 R N 0.421 120.611 120.500 -0.517 0.000 2.153 331 R HA 0.138 4.473 4.340 -0.007 0.000 0.218 331 R C 0.326 176.148 176.300 -0.796 0.000 1.072 331 R CA 0.980 56.740 56.100 -0.566 0.000 0.990 331 R CB -0.092 29.890 30.300 -0.529 0.000 0.889 331 R HN 0.597 nan 8.270 nan 0.000 0.452 332 H N -0.423 118.294 119.070 -0.590 0.000 2.439 332 H HA 0.162 4.714 4.556 -0.007 0.000 0.228 332 H C -2.056 172.852 175.328 -0.699 0.000 1.423 332 H CA -1.688 53.965 56.048 -0.658 0.000 1.386 332 H CB 1.404 30.630 29.762 -0.893 0.000 1.641 332 H HN 0.014 nan 8.280 nan 0.000 0.508 333 P HA -0.145 nan 4.420 nan 0.000 0.221 333 P C 1.150 178.291 177.300 -0.264 0.000 1.145 333 P CA 1.168 64.072 63.100 -0.326 0.000 0.795 333 P CB 0.507 32.064 31.700 -0.237 0.000 0.775 334 Q N -1.002 118.656 119.800 -0.238 0.000 2.219 334 Q HA 0.263 4.599 4.340 -0.007 0.000 0.209 334 Q C 1.324 177.223 176.000 -0.169 0.000 0.854 334 Q CA 0.443 56.149 55.803 -0.162 0.000 0.960 334 Q CB 0.396 29.073 28.738 -0.101 0.000 1.116 334 Q HN 0.203 nan 8.270 nan 0.000 0.500 335 G N 1.245 109.851 108.800 -0.325 0.000 2.552 335 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.265 335 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.265 335 G C -0.666 174.088 174.900 -0.242 0.000 1.234 335 G CA -0.280 44.592 45.100 -0.381 0.000 0.944 335 G HN 0.267 nan 8.290 nan 0.000 0.568 336 Y N 2.857 123.201 120.300 0.074 0.000 2.319 336 Y HA 0.468 5.013 4.550 -0.007 0.000 0.328 336 Y C -1.112 174.798 175.900 0.016 0.000 1.133 336 Y CA -1.151 56.981 58.100 0.054 0.000 1.265 336 Y CB 0.703 39.199 38.460 0.060 0.000 1.218 336 Y HN 0.399 nan 8.280 nan 0.000 0.508 337 P HA 0.058 nan 4.420 nan 0.000 0.275 337 P C -0.731 176.611 177.300 0.070 0.000 1.228 337 P CA -0.297 62.855 63.100 0.087 0.000 0.786 337 P CB 1.106 32.847 31.700 0.069 0.000 0.927 338 D N 0.000 120.426 120.400 0.044 0.000 6.856 338 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 338 D CA 0.000 54.018 54.000 0.029 0.000 0.868 338 D CB 0.000 40.814 40.800 0.023 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683